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 1ogs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ 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 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N 1.576 122.011 120.500 -0.108 0.000 2.387 2 R HA 0.493 4.829 4.340 -0.007 0.000 0.314 2 R C -2.840 173.423 176.300 -0.062 0.000 0.958 2 R CA -1.786 54.249 56.100 -0.110 0.000 0.846 2 R CB 2.130 32.206 30.300 -0.373 0.000 1.147 2 R HN 0.254 nan 8.270 nan 0.000 0.447 3 P HA 0.018 nan 4.420 nan 0.000 0.274 3 P C -0.017 177.347 177.300 0.107 0.000 1.246 3 P CA -0.532 62.594 63.100 0.043 0.000 0.795 3 P CB 0.780 32.505 31.700 0.042 0.000 1.006 4 c N 2.923 121.546 118.600 0.039 0.000 2.637 4 c HA 0.258 4.824 4.570 -0.007 0.000 0.418 4 c C 0.493 174.609 174.090 0.044 0.000 1.319 4 c CA -0.536 55.822 56.329 0.049 0.000 1.949 4 c CB -1.744 40.748 42.510 -0.030 0.000 2.639 4 c HN 0.289 nan 8.230 nan 0.000 0.594 5 I N 8.971 129.571 120.570 0.052 0.000 2.287 5 I HA 0.309 4.475 4.170 -0.007 0.000 0.290 5 I C -1.610 174.506 176.117 -0.000 0.000 1.069 5 I CA -2.515 58.766 61.300 -0.032 0.000 1.237 5 I CB 0.576 38.505 38.000 -0.120 0.000 1.418 5 I HN 0.604 nan 8.210 nan 0.000 0.481 6 P HA 0.246 nan 4.420 nan 0.000 0.275 6 P C -0.660 176.640 177.300 0.001 0.000 1.228 6 P CA -0.457 62.647 63.100 0.006 0.000 0.786 6 P CB 1.713 33.405 31.700 -0.014 0.000 0.927 7 K N 0.915 121.331 120.400 0.027 0.000 2.550 7 K HA 0.395 4.710 4.320 -0.007 0.000 0.252 7 K C -1.299 175.291 176.600 -0.017 0.000 0.943 7 K CA -0.533 55.733 56.287 -0.035 0.000 0.806 7 K CB 1.780 34.273 32.500 -0.012 0.000 1.289 7 K HN 0.372 nan 8.250 nan 0.000 0.435 8 S N 2.971 118.590 115.700 -0.135 0.000 2.525 8 S HA 0.584 5.049 4.470 -0.007 0.000 0.290 8 S C -0.635 173.821 174.600 -0.241 0.000 1.152 8 S CA -0.516 57.649 58.200 -0.058 0.000 1.072 8 S CB 0.406 63.572 63.200 -0.057 0.000 1.027 8 S HN 0.520 nan 8.310 nan 0.000 0.500 9 F N 2.296 122.246 119.950 -0.000 0.000 2.764 9 F HA 0.401 4.923 4.527 -0.007 0.000 0.310 9 F C 1.534 177.298 175.800 -0.060 0.000 1.124 9 F CA 0.102 58.103 58.000 0.001 0.000 1.252 9 F CB 0.775 39.809 39.000 0.055 0.000 1.010 9 F HN 0.902 nan 8.300 nan 0.000 0.518 10 G N -0.769 108.028 108.800 -0.006 0.000 2.157 10 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.239 10 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.239 10 G C -0.011 174.681 174.900 -0.346 0.000 0.982 10 G CA -0.232 44.750 45.100 -0.197 0.000 0.650 10 G HN 0.344 nan 8.290 nan 0.000 0.527 11 Y N 0.424 120.765 120.300 0.068 0.000 2.612 11 Y HA 0.487 5.033 4.550 -0.007 0.000 0.334 11 Y C 2.226 178.152 175.900 0.043 0.000 1.227 11 Y CA 0.196 58.330 58.100 0.056 0.000 1.356 11 Y CB 0.561 39.060 38.460 0.066 0.000 1.534 11 Y HN 0.220 nan 8.280 nan 0.000 0.576 12 S N -1.152 114.688 115.700 0.233 0.000 2.419 12 S HA -0.082 4.384 4.470 -0.007 0.000 0.235 12 S C 0.786 175.436 174.600 0.082 0.000 1.019 12 S CA 1.251 59.517 58.200 0.110 0.000 0.982 12 S CB -0.243 63.015 63.200 0.096 0.000 0.789 12 S HN 0.475 nan 8.310 nan 0.000 0.490 13 S N -0.875 114.924 115.700 0.164 0.000 2.903 13 S HA 0.695 5.160 4.470 -0.007 0.000 0.314 13 S C -0.779 173.918 174.600 0.162 0.000 1.177 13 S CA -0.260 58.019 58.200 0.132 0.000 0.859 13 S CB 1.080 64.412 63.200 0.222 0.000 1.265 13 S HN 0.835 nan 8.310 nan 0.000 0.584 14 V N 0.522 120.521 119.914 0.142 0.000 3.093 14 V HA 0.976 5.092 4.120 -0.007 0.000 0.320 14 V C -0.049 176.150 176.094 0.176 0.000 1.093 14 V CA -0.430 61.955 62.300 0.143 0.000 1.016 14 V CB 1.021 32.889 31.823 0.075 0.000 1.096 14 V HN 0.934 nan 8.190 nan 0.000 0.452 15 V N -1.470 118.554 119.914 0.183 0.000 2.994 15 V HA 0.721 4.837 4.120 -0.007 0.000 0.318 15 V C -0.045 176.160 176.094 0.185 0.000 1.085 15 V CA -0.613 61.805 62.300 0.197 0.000 0.998 15 V CB 1.272 33.195 31.823 0.166 0.000 1.063 15 V HN 1.094 nan 8.190 nan 0.000 0.447 16 c N 2.109 120.830 118.600 0.202 0.000 2.303 16 c HA 0.681 5.246 4.570 -0.007 0.000 0.326 16 c C 0.300 174.465 174.090 0.125 0.000 1.285 16 c CA -0.580 55.834 56.329 0.141 0.000 1.675 16 c CB 0.417 43.019 42.510 0.153 0.000 2.289 16 c HN 0.754 nan 8.230 nan 0.000 0.512 17 V N 3.025 123.000 119.914 0.102 0.000 2.461 17 V HA 0.354 4.470 4.120 -0.007 0.000 0.275 17 V C 0.207 176.208 176.094 -0.156 0.000 1.047 17 V CA -0.072 62.249 62.300 0.035 0.000 0.955 17 V CB 0.582 32.462 31.823 0.096 0.000 0.988 17 V HN 1.051 nan 8.190 nan 0.000 0.471 18 c N 5.333 123.640 118.600 -0.489 0.000 2.626 18 c HA 0.778 5.343 4.570 -0.007 0.000 0.310 18 c C 0.119 173.795 174.090 -0.690 0.000 1.191 18 c CA -0.798 55.111 56.329 -0.700 0.000 1.517 18 c CB 1.400 43.040 42.510 -1.450 0.000 2.102 18 c HN 1.113 nan 8.230 nan 0.000 0.479 19 N N 0.742 119.248 118.700 -0.323 0.000 3.439 19 N HA 0.613 5.349 4.740 -0.007 0.000 0.343 19 N C 0.509 176.007 175.510 -0.020 0.000 1.597 19 N CA -0.186 52.771 53.050 -0.154 0.000 0.733 19 N CB 0.106 38.541 38.487 -0.087 0.000 1.973 19 N HN 0.480 nan 8.380 nan 0.000 0.646 20 A N -0.999 121.832 122.820 0.018 0.000 2.024 20 A HA -0.071 4.245 4.320 -0.007 0.000 0.220 20 A C 1.471 179.080 177.584 0.041 0.000 1.164 20 A CA 2.398 54.461 52.037 0.044 0.000 0.643 20 A CB -1.345 17.674 19.000 0.032 0.000 0.806 20 A HN 0.857 nan 8.150 nan 0.000 0.451 21 T N -6.138 108.443 114.554 0.044 0.000 3.040 21 T HA 0.425 4.770 4.350 -0.007 0.000 0.266 21 T C -0.192 174.568 174.700 0.100 0.000 1.005 21 T CA -0.179 61.956 62.100 0.057 0.000 0.906 21 T CB -0.188 68.713 68.868 0.055 0.000 1.082 21 T HN 0.337 nan 8.240 nan 0.000 0.531 22 Y N -0.183 120.081 120.300 -0.061 0.000 2.519 22 Y HA 0.556 5.102 4.550 -0.007 0.000 0.336 22 Y C -1.697 174.126 175.900 -0.128 0.000 1.089 22 Y CA -1.379 56.674 58.100 -0.078 0.000 1.025 22 Y CB 1.887 40.298 38.460 -0.081 0.000 1.318 22 Y HN 0.288 nan 8.280 nan 0.000 0.452 23 c N 6.040 124.317 118.600 -0.539 0.000 3.181 23 c HA 0.311 4.877 4.570 -0.007 0.000 0.362 23 c C -1.579 172.229 174.090 -0.470 0.000 1.125 23 c CA -0.898 55.241 56.329 -0.316 0.000 1.265 23 c CB 0.679 43.098 42.510 -0.151 0.000 1.632 23 c HN 0.909 nan 8.230 nan 0.000 0.525 24 D N 3.161 123.428 120.400 -0.221 0.000 2.414 24 D HA 0.430 5.066 4.640 -0.007 0.000 0.242 24 D C -0.101 176.059 176.300 -0.233 0.000 1.129 24 D CA 0.361 54.246 54.000 -0.191 0.000 0.885 24 D CB 1.176 41.950 40.800 -0.043 0.000 1.198 24 D HN 0.828 nan 8.370 nan 0.000 0.437 25 S N 0.058 115.586 115.700 -0.287 0.000 2.625 25 S HA 0.663 5.129 4.470 -0.007 0.000 0.271 25 S C -1.010 173.398 174.600 -0.320 0.000 1.161 25 S CA -1.050 56.992 58.200 -0.264 0.000 0.820 25 S CB 0.797 63.928 63.200 -0.115 0.000 1.137 25 S HN 0.347 nan 8.310 nan 0.000 0.470 26 F N 0.941 120.911 119.950 0.033 0.000 2.450 26 F HA 0.570 5.092 4.527 -0.007 0.000 0.328 26 F C 0.797 176.613 175.800 0.027 0.000 1.068 26 F CA -0.716 57.316 58.000 0.053 0.000 1.007 26 F CB 0.757 39.796 39.000 0.066 0.000 1.251 26 F HN 0.494 nan 8.300 nan 0.000 0.492 27 D N 0.725 121.271 120.400 0.243 0.000 2.387 27 D HA 0.299 4.935 4.640 -0.007 0.000 0.251 27 D C -2.294 174.072 176.300 0.110 0.000 1.141 27 D CA -1.173 52.902 54.000 0.126 0.000 0.987 27 D CB 0.656 41.506 40.800 0.083 0.000 1.116 27 D HN 0.123 nan 8.370 nan 0.000 0.491 28 P HA 0.140 nan 4.420 nan 0.000 0.268 28 P C -2.464 174.813 177.300 -0.038 0.000 1.208 28 P CA -0.652 62.463 63.100 0.025 0.000 0.777 28 P CB -0.256 31.463 31.700 0.031 0.000 0.875 29 P HA 0.063 nan 4.420 nan 0.000 0.264 29 P C -0.761 176.157 177.300 -0.636 0.000 1.193 29 P CA 0.653 63.536 63.100 -0.361 0.000 0.763 29 P CB 0.201 31.692 31.700 -0.348 0.000 0.810 30 T N 4.199 118.384 114.554 -0.615 0.000 2.930 30 T HA 0.419 4.765 4.350 -0.007 0.000 0.313 30 T C -0.573 173.887 174.700 -0.399 0.000 1.019 30 T CA -0.379 61.467 62.100 -0.424 0.000 1.004 30 T CB -0.128 68.657 68.868 -0.138 0.000 0.987 30 T HN 0.021 nan 8.240 nan 0.000 0.456 31 F N 3.000 123.016 119.950 0.110 0.000 2.404 31 F HA 0.483 5.006 4.527 -0.007 0.000 0.358 31 F C -1.901 173.846 175.800 -0.089 0.000 1.120 31 F CA -2.993 55.064 58.000 0.095 0.000 1.144 31 F CB -0.559 38.638 39.000 0.328 0.000 1.133 31 F HN 0.264 nan 8.300 nan 0.000 0.495 32 P HA 0.288 nan 4.420 nan 0.000 0.272 32 P C -0.387 176.732 177.300 -0.301 0.000 1.240 32 P CA -0.489 62.529 63.100 -0.137 0.000 0.791 32 P CB 0.627 32.261 31.700 -0.110 0.000 0.978 33 A N 1.477 124.213 122.820 -0.140 0.000 2.346 33 A HA 0.280 4.595 4.320 -0.007 0.000 0.252 33 A C -0.030 177.530 177.584 -0.039 0.000 1.089 33 A CA -0.405 51.585 52.037 -0.078 0.000 0.797 33 A CB -0.348 18.647 19.000 -0.009 0.000 1.047 33 A HN 0.633 nan 8.150 nan 0.000 0.494 34 L N 1.139 122.397 121.223 0.059 0.000 2.578 34 L HA 0.389 4.725 4.340 -0.007 0.000 0.279 34 L C 1.282 178.191 176.870 0.065 0.000 1.227 34 L CA 2.246 57.155 54.840 0.115 0.000 0.900 34 L CB 0.033 42.167 42.059 0.124 0.000 1.144 34 L HN 1.645 nan 8.230 nan 0.000 0.496 35 G N 2.029 110.871 108.800 0.070 0.000 2.194 35 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.236 35 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.236 35 G C 0.365 175.276 174.900 0.018 0.000 0.987 35 G CA 0.107 45.226 45.100 0.031 0.000 0.635 35 G HN 0.885 nan 8.290 nan 0.000 0.520 36 T N 0.918 115.484 114.554 0.019 0.000 2.876 36 T HA 0.679 5.025 4.350 -0.007 0.000 0.289 36 T C -0.560 174.175 174.700 0.058 0.000 1.014 36 T CA -0.025 62.047 62.100 -0.047 0.000 0.986 36 T CB 1.854 70.656 68.868 -0.109 0.000 1.021 36 T HN 0.962 nan 8.240 nan 0.000 0.458 37 F N -0.390 119.583 119.950 0.039 0.000 2.598 37 F HA 0.904 5.426 4.527 -0.007 0.000 0.327 37 F C -0.400 175.455 175.800 0.091 0.000 1.057 37 F CA -1.152 56.931 58.000 0.138 0.000 0.957 37 F CB 1.203 40.281 39.000 0.131 0.000 1.278 37 F HN 0.359 nan 8.300 nan 0.000 0.484 38 S N 1.501 117.423 115.700 0.370 0.000 2.482 38 S HA 0.597 5.062 4.470 -0.007 0.000 0.303 38 S C -1.035 173.697 174.600 0.221 0.000 1.091 38 S CA -0.845 57.425 58.200 0.116 0.000 1.057 38 S CB 1.506 64.738 63.200 0.054 0.000 1.031 38 S HN 0.770 nan 8.310 nan 0.000 0.485 39 R N 2.287 122.767 120.500 -0.033 0.000 2.480 39 R HA 0.420 4.756 4.340 -0.007 0.000 0.306 39 R C -1.975 174.063 176.300 -0.437 0.000 0.958 39 R CA -0.459 55.485 56.100 -0.260 0.000 0.861 39 R CB 0.805 30.994 30.300 -0.185 0.000 1.171 39 R HN 0.650 nan 8.270 nan 0.000 0.445 40 Y N 2.069 122.156 120.300 -0.356 0.000 2.335 40 Y HA 0.288 4.833 4.550 -0.007 0.000 0.338 40 Y C 0.009 175.861 175.900 -0.080 0.000 0.977 40 Y CA -0.440 57.550 58.100 -0.183 0.000 1.114 40 Y CB 1.828 40.156 38.460 -0.220 0.000 1.182 40 Y HN 0.557 nan 8.280 nan 0.000 0.463 41 E N 1.906 122.159 120.200 0.087 0.000 2.266 41 E HA 0.711 5.057 4.350 -0.007 0.000 0.268 41 E C -1.444 175.337 176.600 0.302 0.000 0.879 41 E CA -0.617 55.867 56.400 0.140 0.000 0.762 41 E CB 1.356 30.968 29.700 -0.148 0.000 1.199 41 E HN 0.570 nan 8.360 nan 0.000 0.422 42 S N 1.692 117.631 115.700 0.398 0.000 2.538 42 S HA 0.595 5.061 4.470 -0.007 0.000 0.288 42 S C -1.047 173.776 174.600 0.372 0.000 1.108 42 S CA -0.766 57.669 58.200 0.391 0.000 0.971 42 S CB 1.821 65.349 63.200 0.546 0.000 1.041 42 S HN 0.657 nan 8.310 nan 0.000 0.483 43 T N -1.087 113.546 114.554 0.132 0.000 2.903 43 T HA 0.485 4.831 4.350 -0.007 0.000 0.299 43 T C 0.715 174.854 174.700 -0.936 0.000 1.093 43 T CA -0.972 60.970 62.100 -0.263 0.000 1.002 43 T CB 1.704 70.499 68.868 -0.123 0.000 1.127 43 T HN 0.467 nan 8.240 nan 0.000 0.488 44 R N 0.989 120.520 120.500 -1.616 0.000 2.127 44 R HA -0.116 4.219 4.340 -0.007 0.000 0.238 44 R C 2.092 178.053 176.300 -0.565 0.000 1.134 44 R CA 2.122 57.318 56.100 -1.507 0.000 0.975 44 R CB -0.729 28.735 30.300 -1.394 0.000 0.865 44 R HN 0.818 nan 8.270 nan 0.000 0.447 45 S N -1.626 113.847 115.700 -0.379 0.000 2.500 45 S HA 0.017 4.483 4.470 -0.007 0.000 0.239 45 S C 1.369 175.888 174.600 -0.136 0.000 0.989 45 S CA 1.069 59.156 58.200 -0.189 0.000 0.951 45 S CB 0.301 63.429 63.200 -0.120 0.000 0.759 45 S HN 0.601 nan 8.310 nan 0.000 0.523 46 G N 0.516 109.226 108.800 -0.149 0.000 2.813 46 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.194 46 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.194 46 G C 0.049 174.916 174.900 -0.056 0.000 1.010 46 G CA -0.605 44.448 45.100 -0.078 0.000 0.771 46 G HN 0.492 nan 8.290 nan 0.000 0.485 47 R N 0.945 121.418 120.500 -0.045 0.000 2.570 47 R HA 0.500 4.836 4.340 -0.007 0.000 0.277 47 R C -0.202 176.106 176.300 0.013 0.000 1.039 47 R CA 0.160 56.256 56.100 -0.007 0.000 1.065 47 R CB 0.354 30.669 30.300 0.024 0.000 0.964 47 R HN 0.001 nan 8.270 nan 0.000 0.428 48 R N 3.980 124.464 120.500 -0.027 0.000 2.412 48 R HA 0.168 4.503 4.340 -0.007 0.000 0.304 48 R C -0.087 176.263 176.300 0.083 0.000 1.066 48 R CA -0.595 55.439 56.100 -0.110 0.000 0.923 48 R CB 1.236 31.274 30.300 -0.436 0.000 1.156 48 R HN 0.788 nan 8.270 nan 0.000 0.513 49 M N 1.243 121.004 119.600 0.268 0.000 2.140 49 M HA -0.264 4.211 4.480 -0.007 0.000 0.191 49 M C -0.497 176.034 176.300 0.386 0.000 0.454 49 M CA 1.342 56.879 55.300 0.395 0.000 0.403 49 M CB -1.216 31.724 32.600 0.566 0.000 1.031 49 M HN 0.391 nan 8.290 nan 0.000 0.937 50 E N 0.817 121.129 120.200 0.187 0.000 2.313 50 E HA 0.419 4.764 4.350 -0.007 0.000 0.276 50 E C -0.335 176.222 176.600 -0.071 0.000 1.031 50 E CA -0.699 55.741 56.400 0.066 0.000 0.857 50 E CB 1.341 31.047 29.700 0.011 0.000 1.040 50 E HN 0.307 nan 8.360 nan 0.000 0.408 51 L N 2.548 123.663 121.223 -0.179 0.000 2.312 51 L HA 0.350 4.685 4.340 -0.007 0.000 0.281 51 L C -0.534 176.159 176.870 -0.295 0.000 1.070 51 L CA 0.215 54.771 54.840 -0.473 0.000 0.805 51 L CB 1.172 42.901 42.059 -0.550 0.000 1.174 51 L HN 0.626 nan 8.230 nan 0.000 0.434 52 S N 4.347 119.859 115.700 -0.314 0.000 2.607 52 S HA 0.833 5.299 4.470 -0.007 0.000 0.273 52 S C -0.783 173.671 174.600 -0.243 0.000 1.148 52 S CA -1.028 57.048 58.200 -0.208 0.000 0.833 52 S CB 1.444 64.565 63.200 -0.132 0.000 1.130 52 S HN 0.639 nan 8.310 nan 0.000 0.470 53 M N 0.428 119.861 119.600 -0.278 0.000 2.658 53 M HA 0.803 5.279 4.480 -0.007 0.000 0.295 53 M C -0.001 175.903 176.300 -0.661 0.000 1.248 53 M CA -0.488 54.515 55.300 -0.496 0.000 0.843 53 M CB 2.658 35.042 32.600 -0.361 0.000 1.749 53 M HN 1.138 nan 8.290 nan 0.000 0.464 54 G N 0.742 108.776 108.800 -1.275 0.000 2.600 54 G HA2 0.772 4.727 3.960 -0.007 0.000 0.293 54 G HA3 0.772 4.727 3.960 -0.007 0.000 0.293 54 G C -3.428 171.096 174.900 -0.627 0.000 1.408 54 G CA -0.765 43.818 45.100 -0.862 0.000 0.782 54 G HN 0.371 nan 8.290 nan 0.000 0.482 55 P HA 0.589 nan 4.420 nan 0.000 0.287 55 P C -0.847 176.571 177.300 0.197 0.000 1.279 55 P CA -0.653 62.469 63.100 0.038 0.000 0.867 55 P CB 2.372 34.084 31.700 0.019 0.000 1.127 56 I N 2.038 122.665 120.570 0.095 0.000 2.371 56 I HA 0.191 4.356 4.170 -0.007 0.000 0.282 56 I C 1.050 177.173 176.117 0.011 0.000 1.031 56 I CA -0.632 60.669 61.300 0.001 0.000 1.180 56 I CB 1.027 38.942 38.000 -0.142 0.000 1.336 56 I HN 0.309 nan 8.210 nan 0.000 0.467 57 Q N 5.001 124.833 119.800 0.053 0.000 2.256 57 Q HA 0.557 4.892 4.340 -0.007 0.000 0.232 57 Q C 0.538 176.623 176.000 0.142 0.000 0.965 57 Q CA -0.643 55.208 55.803 0.080 0.000 0.908 57 Q CB 1.934 30.719 28.738 0.079 0.000 1.209 57 Q HN 0.650 nan 8.270 nan 0.000 0.489 58 A N 2.154 125.051 122.820 0.127 0.000 2.072 58 A HA 0.011 4.326 4.320 -0.007 0.000 0.216 58 A C 0.189 177.916 177.584 0.237 0.000 1.156 58 A CA 0.339 52.481 52.037 0.175 0.000 0.701 58 A CB -0.368 18.692 19.000 0.101 0.000 0.816 58 A HN 0.831 nan 8.150 nan 0.000 0.458 59 N N -0.568 118.211 118.700 0.132 0.000 2.473 59 N HA 0.354 5.090 4.740 -0.007 0.000 0.291 59 N C -0.745 174.722 175.510 -0.072 0.000 1.083 59 N CA -0.340 52.724 53.050 0.023 0.000 0.951 59 N CB 0.774 39.265 38.487 0.006 0.000 1.164 59 N HN 0.469 nan 8.380 nan 0.000 0.480 60 H N 0.591 119.387 119.070 -0.457 0.000 2.597 60 H HA 0.141 4.692 4.556 -0.007 0.000 0.303 60 H C 0.461 175.600 175.328 -0.315 0.000 1.057 60 H CA -0.550 55.117 56.048 -0.635 0.000 1.261 60 H CB 0.838 29.874 29.762 -1.211 0.000 1.397 60 H HN 0.761 nan 8.280 nan 0.000 0.461 61 T N 0.721 115.283 114.554 0.012 0.000 3.014 61 T HA 0.198 4.543 4.350 -0.007 0.000 0.250 61 T C 1.146 175.792 174.700 -0.091 0.000 1.060 61 T CA 0.072 62.132 62.100 -0.067 0.000 1.040 61 T CB 0.334 69.189 68.868 -0.021 0.000 0.971 61 T HN 0.515 nan 8.240 nan 0.000 0.497 62 G N 1.208 110.021 108.800 0.021 0.000 2.503 62 G HA2 0.432 4.388 3.960 -0.007 0.000 0.257 62 G HA3 0.432 4.388 3.960 -0.007 0.000 0.257 62 G C 0.554 175.337 174.900 -0.196 0.000 1.214 62 G CA 0.124 45.221 45.100 -0.004 0.000 0.839 62 G HN 0.414 nan 8.290 nan 0.000 0.559 63 T N -1.384 113.105 114.554 -0.108 0.000 3.275 63 T HA 0.464 4.810 4.350 -0.007 0.000 0.298 63 T C 0.970 175.640 174.700 -0.050 0.000 0.988 63 T CA 0.394 62.416 62.100 -0.130 0.000 0.936 63 T CB 0.537 69.334 68.868 -0.119 0.000 1.159 63 T HN 0.761 nan 8.240 nan 0.000 0.519 64 G N 1.639 110.435 108.800 -0.006 0.000 3.134 64 G HA2 0.596 4.552 3.960 -0.007 0.000 0.158 64 G HA3 0.596 4.552 3.960 -0.007 0.000 0.158 64 G C -0.462 174.456 174.900 0.030 0.000 1.334 64 G CA -0.949 44.155 45.100 0.007 0.000 1.001 64 G HN 0.424 nan 8.290 nan 0.000 0.600 65 L N 0.006 121.243 121.223 0.025 0.000 2.490 65 L HA 0.515 4.851 4.340 -0.007 0.000 0.274 65 L C -0.529 176.367 176.870 0.043 0.000 1.201 65 L CA -0.170 54.687 54.840 0.029 0.000 0.869 65 L CB 0.830 42.897 42.059 0.014 0.000 1.123 65 L HN 0.327 nan 8.230 nan 0.000 0.484 66 L N 6.082 127.336 121.223 0.051 0.000 2.381 66 L HA 0.570 4.906 4.340 -0.007 0.000 0.274 66 L C -1.503 175.382 176.870 0.025 0.000 0.988 66 L CA -0.265 54.607 54.840 0.053 0.000 0.824 66 L CB 1.551 43.679 42.059 0.115 0.000 1.263 66 L HN 0.559 nan 8.230 nan 0.000 0.410 67 L N 4.885 126.104 121.223 -0.007 0.000 2.305 67 L HA 0.561 4.897 4.340 -0.007 0.000 0.284 67 L C -0.391 176.473 176.870 -0.011 0.000 1.013 67 L CA -0.419 54.419 54.840 -0.003 0.000 0.819 67 L CB 1.792 43.844 42.059 -0.012 0.000 1.227 67 L HN 0.602 nan 8.230 nan 0.000 0.417 68 T N 3.966 118.526 114.554 0.010 0.000 2.758 68 T HA 0.360 4.705 4.350 -0.007 0.000 0.285 68 T C -0.233 174.486 174.700 0.032 0.000 0.981 68 T CA -0.454 61.646 62.100 0.001 0.000 0.965 68 T CB 1.636 70.507 68.868 0.005 0.000 0.927 68 T HN 0.237 nan 8.240 nan 0.000 0.448 69 L N 3.803 125.057 121.223 0.052 0.000 2.453 69 L HA 0.229 4.564 4.340 -0.007 0.000 0.272 69 L C 0.103 177.008 176.870 0.058 0.000 1.182 69 L CA 0.658 55.551 54.840 0.089 0.000 0.858 69 L CB 0.384 42.543 42.059 0.167 0.000 1.120 69 L HN 0.513 nan 8.230 nan 0.000 0.474 70 Q N 6.997 126.835 119.800 0.062 0.000 2.965 70 Q HA 0.259 4.594 4.340 -0.007 0.000 0.288 70 Q C -1.913 174.111 176.000 0.039 0.000 0.974 70 Q CA -1.551 54.280 55.803 0.048 0.000 0.849 70 Q CB 1.163 29.936 28.738 0.059 0.000 1.280 70 Q HN 0.554 nan 8.270 nan 0.000 0.441 71 P HA -0.186 nan 4.420 nan 0.000 0.218 71 P C 0.685 177.977 177.300 -0.013 0.000 1.146 71 P CA 1.211 64.317 63.100 0.009 0.000 0.813 71 P CB 0.586 32.291 31.700 0.007 0.000 0.778 72 E N -0.015 120.174 120.200 -0.017 0.000 2.208 72 E HA -0.108 4.238 4.350 -0.007 0.000 0.193 72 E C 1.276 177.827 176.600 -0.082 0.000 0.988 72 E CA 0.474 56.851 56.400 -0.038 0.000 0.828 72 E CB -0.429 29.255 29.700 -0.026 0.000 0.763 72 E HN 0.464 nan 8.360 nan 0.000 0.478 73 Q N 2.036 121.783 119.800 -0.089 0.000 2.402 73 Q HA 0.029 4.364 4.340 -0.007 0.000 0.238 73 Q C -0.748 175.026 176.000 -0.377 0.000 1.126 73 Q CA -0.166 55.511 55.803 -0.210 0.000 0.904 73 Q CB 0.256 28.954 28.738 -0.066 0.000 1.357 73 Q HN -0.259 nan 8.270 nan 0.000 0.491 74 K N 3.573 123.694 120.400 -0.465 0.000 2.130 74 K HA 0.381 4.696 4.320 -0.007 0.000 0.268 74 K C -0.716 175.461 176.600 -0.706 0.000 0.983 74 K CA -0.111 55.937 56.287 -0.400 0.000 0.893 74 K CB 1.016 33.408 32.500 -0.180 0.000 1.066 74 K HN 0.404 nan 8.250 nan 0.000 0.450 75 F N -0.038 119.929 119.950 0.029 0.000 3.248 75 F HA 0.167 4.690 4.527 -0.007 0.000 0.244 75 F C 0.942 176.774 175.800 0.054 0.000 1.581 75 F CA -0.774 57.249 58.000 0.038 0.000 0.959 75 F CB 0.000 38.998 39.000 -0.004 0.000 1.844 75 F HN 0.331 nan 8.300 nan 0.000 0.343 76 Q N 2.247 122.226 119.800 0.299 0.000 2.368 76 Q HA 0.270 4.605 4.340 -0.007 0.000 0.237 76 Q C -1.386 174.702 176.000 0.146 0.000 0.987 76 Q CA -0.114 55.802 55.803 0.189 0.000 0.896 76 Q CB 1.115 29.953 28.738 0.166 0.000 1.241 76 Q HN 0.507 nan 8.270 nan 0.000 0.485 77 K N 0.899 121.371 120.400 0.120 0.000 2.110 77 K HA 0.441 4.757 4.320 -0.007 0.000 0.263 77 K C -0.723 175.931 176.600 0.089 0.000 0.975 77 K CA -0.818 55.529 56.287 0.099 0.000 0.895 77 K CB 1.923 34.472 32.500 0.082 0.000 1.060 77 K HN 0.418 nan 8.250 nan 0.000 0.448 78 V N 3.450 123.411 119.914 0.079 0.000 2.583 78 V HA 0.017 4.133 4.120 -0.007 0.000 0.287 78 V C 1.134 177.232 176.094 0.007 0.000 1.051 78 V CA -0.007 62.321 62.300 0.045 0.000 1.010 78 V CB 1.289 33.163 31.823 0.085 0.000 0.988 78 V HN 0.739 nan 8.190 nan 0.000 0.478 79 K N 3.321 123.704 120.400 -0.028 0.000 2.128 79 K HA 0.366 4.681 4.320 -0.007 0.000 0.202 79 K C 0.614 177.124 176.600 -0.150 0.000 1.050 79 K CA 1.391 57.615 56.287 -0.106 0.000 0.966 79 K CB 0.024 32.463 32.500 -0.102 0.000 0.759 79 K HN 1.014 nan 8.250 nan 0.000 0.454 80 G N -1.839 106.859 108.800 -0.170 0.000 2.356 80 G HA2 0.295 4.251 3.960 -0.007 0.000 0.288 80 G HA3 0.295 4.251 3.960 -0.007 0.000 0.288 80 G C -1.607 173.064 174.900 -0.381 0.000 1.302 80 G CA -0.892 44.130 45.100 -0.131 0.000 0.887 80 G HN 0.003 nan 8.290 nan 0.000 0.521 81 F N -0.336 119.584 119.950 -0.052 0.000 2.599 81 F HA 0.899 5.422 4.527 -0.007 0.000 0.311 81 F C 0.809 176.359 175.800 -0.416 0.000 1.076 81 F CA 0.373 58.285 58.000 -0.148 0.000 0.937 81 F CB 2.346 41.283 39.000 -0.105 0.000 1.282 81 F HN 1.237 nan 8.300 nan 0.000 0.460 82 G N -0.294 108.213 108.800 -0.487 0.000 2.435 82 G HA2 0.600 4.556 3.960 -0.007 0.000 0.296 82 G HA3 0.600 4.556 3.960 -0.007 0.000 0.296 82 G C -1.323 173.149 174.900 -0.714 0.000 1.240 82 G CA -0.049 44.451 45.100 -1.000 0.000 0.872 82 G HN 1.071 nan 8.290 nan 0.000 0.480 83 G N -1.628 106.981 108.800 -0.319 0.000 2.687 83 G HA2 0.774 4.729 3.960 -0.007 0.000 0.291 83 G HA3 0.774 4.729 3.960 -0.007 0.000 0.291 83 G C -1.024 173.908 174.900 0.054 0.000 1.420 83 G CA 0.443 45.495 45.100 -0.080 0.000 0.796 83 G HN 1.695 nan 8.290 nan 0.000 0.485 84 A N -0.155 122.719 122.820 0.090 0.000 2.290 84 A HA 0.622 4.938 4.320 -0.007 0.000 0.310 84 A C -0.086 177.507 177.584 0.015 0.000 1.202 84 A CA -0.531 51.588 52.037 0.137 0.000 0.837 84 A CB 1.106 20.300 19.000 0.325 0.000 1.139 84 A HN 0.715 nan 8.150 nan 0.000 0.509 85 M N 4.120 123.768 119.600 0.080 0.000 3.347 85 M HA 0.216 4.692 4.480 -0.007 0.000 0.260 85 M C 0.599 176.910 176.300 0.017 0.000 1.362 85 M CA -0.192 55.139 55.300 0.051 0.000 1.497 85 M CB -0.723 31.943 32.600 0.110 0.000 1.080 85 M HN 0.758 nan 8.290 nan 0.000 0.592 86 T N -1.432 113.049 114.554 -0.121 0.000 2.816 86 T HA 0.287 4.633 4.350 -0.007 0.000 0.282 86 T C 0.823 175.483 174.700 -0.067 0.000 0.993 86 T CA -0.674 61.329 62.100 -0.161 0.000 0.994 86 T CB 0.722 69.328 68.868 -0.436 0.000 1.025 86 T HN 0.467 nan 8.240 nan 0.000 0.529 87 D N 0.819 121.210 120.400 -0.016 0.000 2.123 87 D HA -0.093 4.543 4.640 -0.007 0.000 0.196 87 D C 2.356 178.667 176.300 0.017 0.000 0.992 87 D CA 1.758 55.782 54.000 0.040 0.000 0.833 87 D CB -0.847 40.007 40.800 0.091 0.000 0.954 87 D HN 0.734 nan 8.370 nan 0.000 0.455 88 A N 1.119 123.943 122.820 0.007 0.000 1.877 88 A HA -0.078 4.237 4.320 -0.007 0.000 0.216 88 A C 2.348 179.907 177.584 -0.042 0.000 1.186 88 A CA 2.472 54.521 52.037 0.021 0.000 0.620 88 A CB -0.828 18.246 19.000 0.123 0.000 0.822 88 A HN 0.248 nan 8.150 nan 0.000 0.443 89 A N -0.165 122.585 122.820 -0.117 0.000 1.877 89 A HA 0.134 4.450 4.320 -0.007 0.000 0.216 89 A C 2.542 180.102 177.584 -0.040 0.000 1.186 89 A CA 2.304 54.280 52.037 -0.102 0.000 0.620 89 A CB -1.129 17.790 19.000 -0.136 0.000 0.822 89 A HN 1.106 nan 8.150 nan 0.000 0.443 90 A N -0.270 122.538 122.820 -0.021 0.000 1.883 90 A HA -0.082 4.234 4.320 -0.007 0.000 0.217 90 A C 2.186 179.769 177.584 -0.001 0.000 1.186 90 A CA 1.579 53.617 52.037 0.000 0.000 0.624 90 A CB -0.696 18.314 19.000 0.017 0.000 0.822 90 A HN 0.478 nan 8.150 nan 0.000 0.444 91 L N -0.211 121.014 121.223 0.004 0.000 2.079 91 L HA -0.221 4.115 4.340 -0.007 0.000 0.210 91 L C 2.378 179.249 176.870 0.002 0.000 1.081 91 L CA 1.277 56.122 54.840 0.008 0.000 0.752 91 L CB -0.587 41.484 42.059 0.020 0.000 0.896 91 L HN 0.440 nan 8.230 nan 0.000 0.433 92 N N 0.115 118.811 118.700 -0.006 0.000 2.171 92 N HA -0.085 4.651 4.740 -0.007 0.000 0.184 92 N C 1.934 177.428 175.510 -0.028 0.000 1.021 92 N CA 1.279 54.321 53.050 -0.012 0.000 0.854 92 N CB -0.016 38.459 38.487 -0.020 0.000 0.994 92 N HN 0.338 nan 8.380 nan 0.000 0.426 93 I N 1.235 121.782 120.570 -0.037 0.000 2.202 93 I HA -0.202 3.963 4.170 -0.007 0.000 0.242 93 I C 1.787 177.882 176.117 -0.036 0.000 1.091 93 I CA 0.915 62.180 61.300 -0.058 0.000 1.368 93 I CB -0.225 37.749 38.000 -0.042 0.000 1.058 93 I HN 0.019 nan 8.210 nan 0.000 0.410 94 L N 0.651 121.864 121.223 -0.017 0.000 2.622 94 L HA -0.022 4.313 4.340 -0.007 0.000 0.233 94 L C 2.367 179.235 176.870 -0.002 0.000 1.156 94 L CA 0.209 55.045 54.840 -0.008 0.000 0.866 94 L CB -0.468 41.589 42.059 -0.003 0.000 0.980 94 L HN 0.215 nan 8.230 nan 0.000 0.448 95 A N -0.447 122.372 122.820 -0.002 0.000 2.178 95 A HA 0.215 4.530 4.320 -0.007 0.000 0.211 95 A C 1.035 178.624 177.584 0.010 0.000 1.157 95 A CA 0.086 52.126 52.037 0.006 0.000 0.780 95 A CB 0.002 19.008 19.000 0.009 0.000 0.828 95 A HN 0.247 nan 8.150 nan 0.000 0.476 96 L N 0.618 121.845 121.223 0.007 0.000 2.439 96 L HA 0.300 4.635 4.340 -0.007 0.000 0.259 96 L C 1.037 177.919 176.870 0.020 0.000 1.129 96 L CA -0.548 54.305 54.840 0.022 0.000 0.803 96 L CB 1.275 43.353 42.059 0.032 0.000 1.161 96 L HN 0.326 nan 8.230 nan 0.000 0.462 97 S N 0.313 116.030 115.700 0.028 0.000 2.585 97 S HA 0.180 4.646 4.470 -0.007 0.000 0.273 97 S C -1.951 172.663 174.600 0.023 0.000 1.339 97 S CA -1.002 57.212 58.200 0.022 0.000 1.028 97 S CB 0.906 64.120 63.200 0.024 0.000 0.906 97 S HN 0.397 nan 8.310 nan 0.000 0.528 98 P HA -0.071 nan 4.420 nan 0.000 0.216 98 P C -1.552 175.760 177.300 0.021 0.000 1.154 98 P CA 1.499 64.608 63.100 0.014 0.000 0.865 98 P CB -1.099 30.607 31.700 0.010 0.000 0.789 99 P HA -0.131 nan 4.420 nan 0.000 0.217 99 P C 1.420 178.754 177.300 0.057 0.000 1.150 99 P CA 1.909 65.029 63.100 0.034 0.000 0.832 99 P CB -0.603 31.115 31.700 0.030 0.000 0.787 100 A N -0.391 122.475 122.820 0.075 0.000 1.898 100 A HA -0.235 4.081 4.320 -0.007 0.000 0.216 100 A C 2.230 179.874 177.584 0.099 0.000 1.181 100 A CA 1.417 53.545 52.037 0.152 0.000 0.620 100 A CB -1.279 17.820 19.000 0.165 0.000 0.819 100 A HN 0.164 nan 8.150 nan 0.000 0.442 101 Q N -0.112 119.701 119.800 0.022 0.000 2.096 101 Q HA -0.192 4.144 4.340 -0.007 0.000 0.204 101 Q C 1.753 177.734 176.000 -0.032 0.000 0.982 101 Q CA 1.570 57.350 55.803 -0.038 0.000 0.850 101 Q CB -0.265 28.463 28.738 -0.017 0.000 0.901 101 Q HN 0.628 nan 8.270 nan 0.000 0.422 102 N N 0.441 119.146 118.700 0.008 0.000 2.244 102 N HA -0.091 4.645 4.740 -0.007 0.000 0.183 102 N C 1.778 177.307 175.510 0.031 0.000 1.016 102 N CA 0.888 53.950 53.050 0.020 0.000 0.866 102 N CB -0.078 38.423 38.487 0.024 0.000 0.980 102 N HN 0.250 nan 8.380 nan 0.000 0.430 103 L N 0.535 121.792 121.223 0.057 0.000 2.156 103 L HA -0.040 4.295 4.340 -0.007 0.000 0.208 103 L C 2.339 179.249 176.870 0.066 0.000 1.095 103 L CA 0.479 55.379 54.840 0.101 0.000 0.770 103 L CB -0.243 41.930 42.059 0.190 0.000 0.914 103 L HN 0.140 nan 8.230 nan 0.000 0.439 104 L N -0.360 120.768 121.223 -0.158 0.000 2.044 104 L HA -0.179 4.156 4.340 -0.007 0.000 0.205 104 L C 2.456 179.216 176.870 -0.184 0.000 1.075 104 L CA 1.203 55.711 54.840 -0.554 0.000 0.747 104 L CB -0.030 41.437 42.059 -0.986 0.000 0.903 104 L HN 0.153 nan 8.230 nan 0.000 0.435 105 L N -0.238 120.981 121.223 -0.007 0.000 2.083 105 L HA -0.240 4.095 4.340 -0.007 0.000 0.209 105 L C 2.649 179.683 176.870 0.275 0.000 1.083 105 L CA 1.368 56.344 54.840 0.227 0.000 0.752 105 L CB -0.564 41.586 42.059 0.152 0.000 0.899 105 L HN 0.241 nan 8.230 nan 0.000 0.433 106 K N -0.389 120.091 120.400 0.133 0.000 2.097 106 K HA -0.105 4.210 4.320 -0.007 0.000 0.205 106 K C 2.326 178.986 176.600 0.101 0.000 1.050 106 K CA 1.386 57.749 56.287 0.126 0.000 0.938 106 K CB -0.093 32.453 32.500 0.076 0.000 0.718 106 K HN 0.160 nan 8.250 nan 0.000 0.442 107 S N 0.307 116.024 115.700 0.028 0.000 2.374 107 S HA -0.164 4.302 4.470 -0.007 0.000 0.227 107 S C 1.775 176.404 174.600 0.049 0.000 1.037 107 S CA 1.337 59.542 58.200 0.007 0.000 1.024 107 S CB -0.276 62.781 63.200 -0.238 0.000 0.861 107 S HN 0.344 nan 8.310 nan 0.000 0.456 108 Y N -0.758 119.466 120.300 -0.125 0.000 2.201 108 Y HA 0.031 4.576 4.550 -0.007 0.000 0.292 108 Y C 1.734 177.207 175.900 -0.711 0.000 1.119 108 Y CA 0.774 58.484 58.100 -0.649 0.000 1.127 108 Y CB -0.021 37.876 38.460 -0.939 0.000 1.019 108 Y HN 0.218 nan 8.280 nan 0.000 0.514 109 F N -1.665 118.344 119.950 0.098 0.000 2.714 109 F HA 0.138 4.660 4.527 -0.008 0.000 0.294 109 F C 1.304 177.135 175.800 0.052 0.000 1.120 109 F CA -0.116 57.937 58.000 0.088 0.000 1.398 109 F CB -0.071 38.987 39.000 0.097 0.000 1.120 109 F HN -0.254 nan 8.300 nan 0.000 0.589 110 S N 0.440 116.256 115.700 0.194 0.000 2.632 110 S HA 0.047 4.513 4.470 -0.007 0.000 0.267 110 S C 1.396 176.032 174.600 0.060 0.000 1.276 110 S CA -0.463 57.811 58.200 0.123 0.000 0.998 110 S CB 1.069 64.336 63.200 0.113 0.000 0.953 110 S HN 0.412 nan 8.310 nan 0.000 0.547 111 E N 1.003 121.230 120.200 0.046 0.000 2.268 111 E HA -0.111 4.234 4.350 -0.007 0.000 0.195 111 E C 1.112 177.734 176.600 0.036 0.000 0.995 111 E CA 0.985 57.387 56.400 0.003 0.000 0.836 111 E CB -0.007 29.707 29.700 0.023 0.000 0.763 111 E HN 0.769 nan 8.360 nan 0.000 0.491 112 E N -0.339 119.921 120.200 0.101 0.000 2.481 112 E HA 0.041 4.386 4.350 -0.007 0.000 0.195 112 E C 0.766 177.550 176.600 0.307 0.000 1.047 112 E CA 0.255 56.765 56.400 0.183 0.000 0.867 112 E CB 0.679 30.444 29.700 0.108 0.000 0.858 112 E HN 0.253 nan 8.360 nan 0.000 0.513 113 G N 1.095 110.020 108.800 0.208 0.000 3.247 113 G HA2 0.335 4.290 3.960 -0.007 0.000 0.163 113 G HA3 0.335 4.290 3.960 -0.007 0.000 0.163 113 G C 0.488 175.415 174.900 0.044 0.000 1.206 113 G CA -0.523 44.717 45.100 0.234 0.000 0.918 113 G HN 0.179 nan 8.290 nan 0.000 0.625 114 I N -1.892 118.609 120.570 -0.115 0.000 3.914 114 I HA 0.484 4.649 4.170 -0.007 0.000 0.333 114 I C 1.141 177.089 176.117 -0.282 0.000 1.449 114 I CA 0.184 61.273 61.300 -0.352 0.000 1.135 114 I CB 0.265 37.948 38.000 -0.529 0.000 1.073 114 I HN 0.728 nan 8.210 nan 0.000 0.401 115 G N 1.567 110.269 108.800 -0.164 0.000 2.395 115 G HA2 -0.324 3.631 3.960 -0.007 0.000 0.300 115 G HA3 -0.324 3.631 3.960 -0.007 0.000 0.300 115 G C 0.033 174.989 174.900 0.093 0.000 0.998 115 G CA 0.056 45.128 45.100 -0.047 0.000 1.046 115 G HN 0.685 nan 8.290 nan 0.000 0.513 116 Y N 0.009 120.225 120.300 -0.141 0.000 2.683 116 Y HA 0.023 4.569 4.550 -0.007 0.000 0.340 116 Y C 1.686 177.636 175.900 0.083 0.000 1.245 116 Y CA 0.436 58.461 58.100 -0.125 0.000 1.485 116 Y CB 0.551 38.700 38.460 -0.517 0.000 1.328 116 Y HN 0.509 nan 8.280 nan 0.000 0.603 117 N N 2.491 121.317 118.700 0.211 0.000 2.167 117 N HA 0.179 4.915 4.740 -0.007 0.000 0.234 117 N C -0.945 174.625 175.510 0.099 0.000 1.312 117 N CA 0.179 53.329 53.050 0.165 0.000 0.861 117 N CB 0.389 38.928 38.487 0.086 0.000 1.217 117 N HN 0.476 nan 8.380 nan 0.000 0.504 118 I N 1.143 121.778 120.570 0.108 0.000 2.619 118 I HA 0.477 4.642 4.170 -0.007 0.000 0.292 118 I C -1.053 175.156 176.117 0.152 0.000 1.100 118 I CA -0.808 60.547 61.300 0.092 0.000 1.043 118 I CB 2.502 40.544 38.000 0.069 0.000 1.239 118 I HN -0.155 nan 8.210 nan 0.000 0.420 119 I N 5.115 125.800 120.570 0.192 0.000 2.512 119 I HA 0.397 4.562 4.170 -0.007 0.000 0.287 119 I C -0.355 175.904 176.117 0.237 0.000 1.069 119 I CA -0.545 60.883 61.300 0.212 0.000 1.056 119 I CB 2.213 40.334 38.000 0.203 0.000 1.229 119 I HN 0.508 nan 8.210 nan 0.000 0.429 120 R N 5.523 126.172 120.500 0.249 0.000 2.297 120 R HA 0.662 4.997 4.340 -0.007 0.000 0.308 120 R C -1.468 175.022 176.300 0.318 0.000 1.029 120 R CA -0.351 55.933 56.100 0.307 0.000 0.929 120 R CB 1.246 31.731 30.300 0.309 0.000 1.046 120 R HN 0.447 nan 8.270 nan 0.000 0.461 121 V N 7.446 127.577 119.914 0.362 0.000 2.378 121 V HA 0.361 4.477 4.120 -0.007 0.000 0.288 121 V C -2.221 174.035 176.094 0.270 0.000 1.016 121 V CA -2.226 60.280 62.300 0.342 0.000 0.840 121 V CB 1.605 33.708 31.823 0.466 0.000 0.994 121 V HN 0.840 nan 8.190 nan 0.000 0.431 122 P HA 0.284 nan 4.420 nan 0.000 0.271 122 P C -0.376 176.975 177.300 0.084 0.000 1.216 122 P CA -0.172 63.055 63.100 0.211 0.000 0.776 122 P CB 0.465 32.123 31.700 -0.071 0.000 0.881 123 M N 3.135 122.719 119.600 -0.028 0.000 2.261 123 M HA 0.450 4.925 4.480 -0.007 0.000 0.349 123 M C 0.519 176.764 176.300 -0.092 0.000 1.305 123 M CA 0.355 55.548 55.300 -0.179 0.000 1.240 123 M CB -0.604 31.703 32.600 -0.487 0.000 1.394 123 M HN 0.612 nan 8.290 nan 0.000 0.438 124 A N 1.378 124.103 122.820 -0.160 0.000 5.920 124 A HA -0.145 4.171 4.320 -0.007 0.000 0.242 124 A C 0.212 177.546 177.584 -0.416 0.000 2.290 124 A CA 0.136 51.890 52.037 -0.472 0.000 0.705 124 A CB -1.700 16.825 19.000 -0.792 0.000 0.960 124 A HN 0.865 nan 8.150 nan 0.000 0.345 125 S N -0.184 114.968 115.700 -0.913 0.000 2.592 125 S HA 0.642 5.107 4.470 -0.007 0.000 0.271 125 S C 0.538 174.878 174.600 -0.434 0.000 1.326 125 S CA 0.399 58.126 58.200 -0.789 0.000 1.024 125 S CB 0.587 63.082 63.200 -1.175 0.000 0.921 125 S HN 2.578 nan 8.310 nan 0.000 0.527 126 C N 0.553 119.625 119.300 -0.380 0.000 3.295 126 C HA 0.642 5.098 4.460 -0.007 0.000 0.370 126 C C 1.242 176.244 174.990 0.019 0.000 1.974 126 C CA -0.007 58.744 59.018 -0.445 0.000 1.282 126 C CB 0.586 27.483 27.740 -1.406 0.000 2.380 126 C HN 0.877 nan 8.230 nan 0.000 0.443 127 D N 0.513 120.925 120.400 0.020 0.000 2.219 127 D HA -0.105 4.531 4.640 -0.007 0.000 0.205 127 D C 0.596 176.783 176.300 -0.188 0.000 0.970 127 D CA 1.076 55.032 54.000 -0.074 0.000 0.851 127 D CB -0.408 40.051 40.800 -0.569 0.000 0.943 127 D HN 0.589 nan 8.370 nan 0.000 0.488 128 F N 1.362 121.279 119.950 -0.055 0.000 2.752 128 F HA 0.289 4.812 4.527 -0.007 0.000 0.332 128 F C 0.344 176.102 175.800 -0.070 0.000 1.188 128 F CA -0.110 57.821 58.000 -0.115 0.000 1.296 128 F CB 0.148 38.943 39.000 -0.342 0.000 1.526 128 F HN -0.251 nan 8.300 nan 0.000 0.576 129 S N 0.332 116.112 115.700 0.133 0.000 2.627 129 S HA 0.466 4.932 4.470 -0.007 0.000 0.283 129 S C 0.716 175.410 174.600 0.156 0.000 1.127 129 S CA -0.743 57.528 58.200 0.118 0.000 0.863 129 S CB 1.804 65.022 63.200 0.029 0.000 1.121 129 S HN 0.385 nan 8.310 nan 0.000 0.479 130 I N -0.759 119.877 120.570 0.111 0.000 3.875 130 I HA 0.424 4.589 4.170 -0.007 0.000 0.329 130 I C 0.381 176.515 176.117 0.028 0.000 1.295 130 I CA -0.171 61.187 61.300 0.097 0.000 1.129 130 I CB -0.240 37.804 38.000 0.073 0.000 1.008 130 I HN 0.550 nan 8.210 nan 0.000 0.413 131 R N 0.561 121.022 120.500 -0.064 0.000 2.741 131 R HA 0.416 4.752 4.340 -0.007 0.000 0.276 131 R C -1.101 174.977 176.300 -0.370 0.000 1.028 131 R CA -0.414 55.564 56.100 -0.204 0.000 0.865 131 R CB 0.561 30.841 30.300 -0.034 0.000 1.268 131 R HN 0.083 nan 8.270 nan 0.000 0.475 132 T N -0.666 113.601 114.554 -0.478 0.000 2.907 132 T HA 0.709 5.055 4.350 -0.007 0.000 0.284 132 T C -0.541 174.070 174.700 -0.148 0.000 1.004 132 T CA -0.431 61.370 62.100 -0.498 0.000 1.063 132 T CB 0.741 69.268 68.868 -0.569 0.000 0.992 132 T HN 0.758 nan 8.240 nan 0.000 0.483 133 Y N -1.673 118.508 120.300 -0.198 0.000 2.786 133 Y HA 0.563 5.109 4.550 -0.007 0.000 0.365 133 Y C -0.813 174.996 175.900 -0.151 0.000 1.171 133 Y CA -0.959 57.058 58.100 -0.139 0.000 1.214 133 Y CB 0.259 38.648 38.460 -0.118 0.000 1.411 133 Y HN 1.070 nan 8.280 nan 0.000 0.485 134 T N -2.113 112.485 114.554 0.074 0.000 2.831 134 T HA 0.457 4.803 4.350 -0.007 0.000 0.287 134 T C -0.389 174.370 174.700 0.099 0.000 1.070 134 T CA -0.653 61.432 62.100 -0.025 0.000 1.010 134 T CB 1.184 70.063 68.868 0.017 0.000 1.264 134 T HN 0.776 nan 8.240 nan 0.000 0.532 135 Y N -0.012 120.432 120.300 0.240 0.000 2.546 135 Y HA 0.473 5.018 4.550 -0.007 0.000 0.287 135 Y C 1.588 177.394 175.900 -0.156 0.000 1.158 135 Y CA -0.089 57.884 58.100 -0.212 0.000 1.307 135 Y CB 0.349 38.215 38.460 -0.990 0.000 1.036 135 Y HN 0.795 nan 8.280 nan 0.000 0.532 136 A N -0.252 122.776 122.820 0.346 0.000 3.266 136 A HA 0.250 4.566 4.320 -0.007 0.000 0.310 136 A C -0.180 177.689 177.584 0.475 0.000 1.066 136 A CA -0.496 51.793 52.037 0.420 0.000 0.839 136 A CB -0.125 19.258 19.000 0.639 0.000 1.192 136 A HN 0.146 nan 8.150 nan 0.000 0.496 137 D N 0.431 121.027 120.400 0.327 0.000 2.323 137 D HA -0.013 4.623 4.640 -0.007 0.000 0.209 137 D C 0.345 176.824 176.300 0.299 0.000 0.973 137 D CA 0.993 55.188 54.000 0.325 0.000 0.874 137 D CB 0.296 41.204 40.800 0.179 0.000 0.930 137 D HN 0.419 nan 8.370 nan 0.000 0.521 138 T N 3.639 118.307 114.554 0.190 0.000 2.793 138 T HA 0.120 4.466 4.350 -0.007 0.000 0.289 138 T C -2.324 172.190 174.700 -0.310 0.000 0.956 138 T CA -1.029 61.068 62.100 -0.005 0.000 1.177 138 T CB 1.086 69.953 68.868 -0.003 0.000 0.897 138 T HN -0.047 nan 8.240 nan 0.000 0.533 139 P HA -0.027 nan 4.420 nan 0.000 0.266 139 P C -0.079 176.414 177.300 -1.345 0.000 1.186 139 P CA 0.016 62.457 63.100 -1.098 0.000 0.767 139 P CB 0.259 31.705 31.700 -0.423 0.000 0.820 140 D N 0.823 120.070 120.400 -1.922 0.000 2.971 140 D HA -0.229 4.407 4.640 -0.007 0.000 0.212 140 D C -0.166 175.601 176.300 -0.890 0.000 1.243 140 D CA 1.165 54.390 54.000 -1.292 0.000 0.781 140 D CB -1.052 39.623 40.800 -0.208 0.000 0.894 140 D HN 0.478 nan 8.370 nan 0.000 0.392 141 D N -0.213 119.474 120.400 -1.188 0.000 2.886 141 D HA 0.137 4.773 4.640 -0.007 0.000 0.355 141 D C 0.793 177.089 176.300 -0.005 0.000 1.274 141 D CA -0.723 53.087 54.000 -0.317 0.000 0.836 141 D CB -0.419 40.288 40.800 -0.156 0.000 1.109 141 D HN 0.027 nan 8.370 nan 0.000 0.488 142 F N 0.255 120.283 119.950 0.130 0.000 2.411 142 F HA -0.098 4.424 4.527 -0.008 0.000 0.299 142 F C 2.113 177.975 175.800 0.104 0.000 1.077 142 F CA 0.836 58.967 58.000 0.219 0.000 1.439 142 F CB -0.041 39.020 39.000 0.102 0.000 1.085 142 F HN 0.274 nan 8.300 nan 0.000 0.564 143 Q N -0.208 119.632 119.800 0.067 0.000 2.282 143 Q HA 0.231 4.567 4.340 -0.007 0.000 0.206 143 Q C 0.951 176.856 176.000 -0.159 0.000 0.878 143 Q CA -0.007 55.712 55.803 -0.141 0.000 0.944 143 Q CB 0.136 28.585 28.738 -0.482 0.000 1.100 143 Q HN 0.478 nan 8.270 nan 0.000 0.509 144 L N 1.003 122.249 121.223 0.038 0.000 3.739 144 L HA -0.317 4.019 4.340 -0.007 0.000 0.442 144 L C 0.750 177.744 176.870 0.206 0.000 1.241 144 L CA 0.234 55.200 54.840 0.211 0.000 0.819 144 L CB -1.915 40.311 42.059 0.279 0.000 1.679 144 L HN 0.436 nan 8.230 nan 0.000 0.889 145 H N -0.754 118.433 119.070 0.195 0.000 2.428 145 H HA 0.008 4.560 4.556 -0.007 0.000 0.296 145 H C 1.632 177.058 175.328 0.163 0.000 1.062 145 H CA 1.159 57.296 56.048 0.149 0.000 1.350 145 H CB 0.225 30.050 29.762 0.106 0.000 1.403 145 H HN 0.501 nan 8.280 nan 0.000 0.533 146 N N 0.638 119.515 118.700 0.294 0.000 2.313 146 N HA -0.033 4.702 4.740 -0.007 0.000 0.207 146 N C -0.394 175.267 175.510 0.252 0.000 1.141 146 N CA -0.050 53.135 53.050 0.226 0.000 0.830 146 N CB 0.032 38.617 38.487 0.163 0.000 1.008 146 N HN 0.183 nan 8.380 nan 0.000 0.481 147 F N 2.755 122.802 119.950 0.162 0.000 2.538 147 F HA 0.095 4.617 4.527 -0.008 0.000 0.371 147 F C 0.628 176.485 175.800 0.094 0.000 1.087 147 F CA -0.091 57.995 58.000 0.142 0.000 1.250 147 F CB 0.485 39.534 39.000 0.082 0.000 1.110 147 F HN -0.047 nan 8.300 nan 0.000 0.570 148 S N 5.852 121.365 115.700 -0.312 0.000 2.567 148 S HA 0.567 5.033 4.470 -0.007 0.000 0.270 148 S C -1.455 172.998 174.600 -0.245 0.000 1.152 148 S CA -1.250 56.870 58.200 -0.132 0.000 0.835 148 S CB 1.071 64.274 63.200 0.005 0.000 1.115 148 S HN 0.699 nan 8.310 nan 0.000 0.459 149 L N 2.555 123.700 121.223 -0.129 0.000 2.292 149 L HA 0.555 4.891 4.340 -0.007 0.000 0.284 149 L C -1.808 175.057 176.870 -0.008 0.000 1.065 149 L CA -1.818 52.973 54.840 -0.082 0.000 0.806 149 L CB 1.098 43.080 42.059 -0.128 0.000 1.175 149 L HN 0.592 nan 8.230 nan 0.000 0.431 150 P HA 0.172 nan 4.420 nan 0.000 0.293 150 P C 0.031 177.278 177.300 -0.088 0.000 1.304 150 P CA -0.476 62.569 63.100 -0.091 0.000 0.767 150 P CB 0.967 32.498 31.700 -0.281 0.000 1.247 151 E N -0.246 119.885 120.200 -0.115 0.000 2.153 151 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 151 E C 1.703 178.264 176.600 -0.064 0.000 0.988 151 E CA 1.316 57.667 56.400 -0.081 0.000 0.811 151 E CB -0.218 29.437 29.700 -0.076 0.000 0.746 151 E HN 0.457 nan 8.360 nan 0.000 0.466 152 E N 1.018 121.167 120.200 -0.085 0.000 2.097 152 E HA -0.210 4.135 4.350 -0.007 0.000 0.196 152 E C 1.377 178.009 176.600 0.054 0.000 1.000 152 E CA 1.793 58.193 56.400 -0.002 0.000 0.804 152 E CB -0.068 29.657 29.700 0.042 0.000 0.740 152 E HN 0.316 nan 8.360 nan 0.000 0.454 153 D N -1.433 119.004 120.400 0.062 0.000 2.154 153 D HA -0.078 4.557 4.640 -0.007 0.000 0.211 153 D C 1.986 178.201 176.300 -0.141 0.000 0.977 153 D CA 1.902 55.926 54.000 0.040 0.000 0.869 153 D CB -0.283 40.575 40.800 0.097 0.000 1.022 153 D HN 0.258 nan 8.370 nan 0.000 0.461 154 T N -1.366 113.082 114.554 -0.175 0.000 2.915 154 T HA -0.116 4.230 4.350 -0.007 0.000 0.269 154 T C 1.673 176.317 174.700 -0.094 0.000 1.071 154 T CA 1.081 63.060 62.100 -0.201 0.000 1.132 154 T CB 0.016 68.820 68.868 -0.107 0.000 0.878 154 T HN 0.015 nan 8.240 nan 0.000 0.479 155 K N -0.218 120.147 120.400 -0.059 0.000 2.350 155 K HA 0.339 4.654 4.320 -0.007 0.000 0.196 155 K C 1.829 178.417 176.600 -0.020 0.000 1.084 155 K CA 0.014 56.282 56.287 -0.031 0.000 0.967 155 K CB 0.246 32.731 32.500 -0.025 0.000 0.950 155 K HN 0.346 nan 8.250 nan 0.000 0.512 156 L N 0.042 121.255 121.223 -0.016 0.000 2.416 156 L HA 0.163 4.499 4.340 -0.007 0.000 0.188 156 L C 2.104 178.978 176.870 0.007 0.000 1.145 156 L CA 0.218 55.058 54.840 0.001 0.000 0.826 156 L CB -0.533 41.534 42.059 0.013 0.000 1.064 156 L HN -0.102 nan 8.230 nan 0.000 0.490 157 K N 0.867 121.285 120.400 0.030 0.000 1.985 157 K HA -0.108 4.208 4.320 -0.007 0.000 0.210 157 K C 2.051 178.655 176.600 0.006 0.000 1.047 157 K CA 1.563 57.885 56.287 0.058 0.000 0.932 157 K CB -0.248 32.347 32.500 0.158 0.000 0.716 157 K HN 0.155 nan 8.250 nan 0.000 0.439 158 I N 0.829 121.355 120.570 -0.073 0.000 2.163 158 I HA -0.208 3.958 4.170 -0.007 0.000 0.243 158 I C -0.955 175.098 176.117 -0.107 0.000 1.085 158 I CA 1.195 62.378 61.300 -0.195 0.000 1.347 158 I CB -0.916 36.843 38.000 -0.401 0.000 1.044 158 I HN 0.097 nan 8.210 nan 0.000 0.408 159 P HA -0.132 nan 4.420 nan 0.000 0.217 159 P C 1.920 179.236 177.300 0.028 0.000 1.150 159 P CA 1.334 64.473 63.100 0.064 0.000 0.832 159 P CB 0.059 31.778 31.700 0.032 0.000 0.787 160 L N -1.462 119.753 121.223 -0.012 0.000 2.093 160 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 160 L C 2.314 179.131 176.870 -0.088 0.000 1.085 160 L CA 1.203 56.026 54.840 -0.030 0.000 0.755 160 L CB -0.644 41.409 42.059 -0.010 0.000 0.904 160 L HN -0.050 nan 8.230 nan 0.000 0.435 161 I N -1.227 119.274 120.570 -0.114 0.000 2.252 161 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 161 I C 2.606 178.595 176.117 -0.213 0.000 1.102 161 I CA 0.900 62.084 61.300 -0.193 0.000 1.385 161 I CB -0.476 37.415 38.000 -0.182 0.000 1.064 161 I HN 0.313 nan 8.210 nan 0.000 0.414 162 H N 1.115 120.126 119.070 -0.099 0.000 2.321 162 H HA -0.084 4.468 4.556 -0.007 0.000 0.300 162 H C 2.450 177.714 175.328 -0.107 0.000 1.087 162 H CA 1.419 57.413 56.048 -0.090 0.000 1.319 162 H CB -0.192 29.534 29.762 -0.061 0.000 1.379 162 H HN 0.285 nan 8.280 nan 0.000 0.501 163 R N 0.268 120.782 120.500 0.024 0.000 2.096 163 R HA -0.050 4.285 4.340 -0.007 0.000 0.235 163 R C 2.536 178.766 176.300 -0.117 0.000 1.127 163 R CA 1.014 57.095 56.100 -0.031 0.000 0.968 163 R CB -0.150 30.137 30.300 -0.022 0.000 0.861 163 R HN 0.222 nan 8.270 nan 0.000 0.440 164 A N 1.238 123.897 122.820 -0.269 0.000 1.898 164 A HA -0.102 4.213 4.320 -0.007 0.000 0.216 164 A C 2.149 179.485 177.584 -0.413 0.000 1.181 164 A CA 1.057 52.730 52.037 -0.607 0.000 0.620 164 A CB -0.493 17.716 19.000 -1.318 0.000 0.819 164 A HN 0.151 nan 8.150 nan 0.000 0.442 165 L N -0.828 120.237 121.223 -0.264 0.000 2.046 165 L HA -0.252 4.083 4.340 -0.007 0.000 0.208 165 L C 2.860 179.700 176.870 -0.049 0.000 1.077 165 L CA 1.624 56.391 54.840 -0.121 0.000 0.747 165 L CB -0.951 41.069 42.059 -0.066 0.000 0.896 165 L HN 0.519 nan 8.230 nan 0.000 0.432 166 Q N 0.112 119.890 119.800 -0.037 0.000 2.096 166 Q HA -0.195 4.140 4.340 -0.007 0.000 0.204 166 Q C 2.314 178.315 176.000 0.002 0.000 0.982 166 Q CA 1.385 57.182 55.803 -0.010 0.000 0.850 166 Q CB -0.129 28.604 28.738 -0.007 0.000 0.901 166 Q HN 0.527 nan 8.270 nan 0.000 0.422 167 L N 0.223 121.445 121.223 -0.001 0.000 2.341 167 L HA 0.093 4.428 4.340 -0.007 0.000 0.214 167 L C 0.922 177.840 176.870 0.080 0.000 1.115 167 L CA -0.462 54.403 54.840 0.043 0.000 0.820 167 L CB -0.260 41.837 42.059 0.064 0.000 0.944 167 L HN 0.023 nan 8.230 nan 0.000 0.452 168 A N 0.403 123.267 122.820 0.073 0.000 2.584 168 A HA -0.153 4.162 4.320 -0.007 0.000 0.239 168 A C 1.366 179.006 177.584 0.094 0.000 1.043 168 A CA 0.280 52.393 52.037 0.127 0.000 0.756 168 A CB 0.207 19.264 19.000 0.095 0.000 0.963 168 A HN 0.435 nan 8.150 nan 0.000 0.511 169 Q N 1.580 121.442 119.800 0.104 0.000 2.172 169 Q HA -0.062 4.273 4.340 -0.007 0.000 0.200 169 Q C 0.419 176.450 176.000 0.051 0.000 0.964 169 Q CA 1.109 56.951 55.803 0.064 0.000 0.855 169 Q CB 0.142 28.907 28.738 0.045 0.000 0.918 169 Q HN 0.816 nan 8.270 nan 0.000 0.444 170 R N -0.166 120.371 120.500 0.061 0.000 2.912 170 R HA 0.477 4.812 4.340 -0.007 0.000 0.262 170 R C -2.646 173.678 176.300 0.042 0.000 1.057 170 R CA -2.127 53.997 56.100 0.040 0.000 0.981 170 R CB 0.890 31.208 30.300 0.031 0.000 1.201 170 R HN -0.031 nan 8.270 nan 0.000 0.484 171 P HA 0.052 nan 4.420 nan 0.000 0.268 171 P C -0.972 176.334 177.300 0.009 0.000 1.204 171 P CA -0.144 62.960 63.100 0.007 0.000 0.768 171 P CB 0.596 32.290 31.700 -0.010 0.000 0.842 172 V N 3.126 123.048 119.914 0.013 0.000 2.472 172 V HA 0.307 4.422 4.120 -0.007 0.000 0.290 172 V C 0.327 176.411 176.094 -0.016 0.000 1.037 172 V CA -0.223 62.093 62.300 0.027 0.000 0.908 172 V CB 1.693 33.547 31.823 0.051 0.000 0.985 172 V HN 0.460 nan 8.190 nan 0.000 0.454 173 S N 5.165 120.844 115.700 -0.034 0.000 2.451 173 S HA 0.669 5.134 4.470 -0.007 0.000 0.301 173 S C -0.446 174.209 174.600 0.091 0.000 1.116 173 S CA -0.498 57.687 58.200 -0.025 0.000 1.093 173 S CB 0.867 63.895 63.200 -0.288 0.000 1.017 173 S HN 0.487 nan 8.310 nan 0.000 0.482 174 L N 3.516 124.796 121.223 0.095 0.000 2.307 174 L HA 0.613 4.948 4.340 -0.007 0.000 0.282 174 L C -0.736 176.394 176.870 0.432 0.000 1.051 174 L CA -0.881 53.985 54.840 0.044 0.000 0.804 174 L CB 1.089 42.771 42.059 -0.628 0.000 1.197 174 L HN 0.414 nan 8.230 nan 0.000 0.431 175 L N 3.299 124.829 121.223 0.512 0.000 2.376 175 L HA 0.797 5.133 4.340 -0.007 0.000 0.275 175 L C -0.453 176.668 176.870 0.419 0.000 0.987 175 L CA -0.144 54.971 54.840 0.458 0.000 0.828 175 L CB 1.562 43.843 42.059 0.370 0.000 1.249 175 L HN 0.651 nan 8.230 nan 0.000 0.409 176 A N 3.299 126.222 122.820 0.171 0.000 2.324 176 A HA 0.911 5.227 4.320 -0.007 0.000 0.330 176 A C -0.665 176.856 177.584 -0.106 0.000 1.165 176 A CA -0.426 51.551 52.037 -0.100 0.000 0.813 176 A CB 1.036 19.629 19.000 -0.677 0.000 1.197 176 A HN 0.713 nan 8.150 nan 0.000 0.484 177 S N 2.962 118.639 115.700 -0.038 0.000 2.575 177 S HA 0.701 5.166 4.470 -0.007 0.000 0.278 177 S C -3.086 171.572 174.600 0.096 0.000 1.139 177 S CA -0.845 57.353 58.200 -0.003 0.000 0.954 177 S CB 2.364 65.582 63.200 0.030 0.000 1.054 177 S HN 0.665 nan 8.310 nan 0.000 0.483 178 P HA 0.328 nan 4.420 nan 0.000 0.293 178 P C -0.020 177.430 177.300 0.250 0.000 1.291 178 P CA -0.713 62.480 63.100 0.154 0.000 0.867 178 P CB 1.431 33.148 31.700 0.029 0.000 1.074 179 W N 0.906 122.225 121.300 0.032 0.000 2.678 179 W HA 0.055 4.710 4.660 -0.007 0.000 0.282 179 W C 0.706 177.233 176.519 0.014 0.000 1.137 179 W CA 0.716 58.096 57.345 0.057 0.000 1.515 179 W CB 0.487 30.000 29.460 0.088 0.000 1.101 179 W HN 0.259 nan 8.180 nan 0.000 0.564 180 T N -0.119 114.539 114.554 0.173 0.000 2.896 180 T HA 0.348 4.693 4.350 -0.007 0.000 0.297 180 T C -0.279 174.231 174.700 -0.316 0.000 1.108 180 T CA -0.415 61.632 62.100 -0.088 0.000 1.004 180 T CB 1.567 70.395 68.868 -0.066 0.000 1.159 180 T HN -0.066 nan 8.240 nan 0.000 0.499 181 S N 3.171 118.424 115.700 -0.745 0.000 2.730 181 S HA 0.744 5.210 4.470 -0.007 0.000 0.284 181 S C -2.804 171.371 174.600 -0.709 0.000 1.153 181 S CA -1.390 56.082 58.200 -1.213 0.000 0.995 181 S CB 0.651 62.627 63.200 -2.039 0.000 1.058 181 S HN 0.529 nan 8.310 nan 0.000 0.552 182 P HA 0.077 nan 4.420 nan 0.000 0.266 182 P C 1.132 178.067 177.300 -0.608 0.000 1.193 182 P CA 0.140 62.910 63.100 -0.549 0.000 0.770 182 P CB 0.292 31.506 31.700 -0.810 0.000 0.836 183 T N -1.195 113.176 114.554 -0.305 0.000 2.881 183 T HA -0.142 4.204 4.350 -0.007 0.000 0.270 183 T C 1.191 175.823 174.700 -0.114 0.000 1.068 183 T CA 0.723 62.715 62.100 -0.180 0.000 1.131 183 T CB -0.713 68.136 68.868 -0.030 0.000 0.871 183 T HN 0.560 nan 8.240 nan 0.000 0.479 184 W N 1.086 122.344 121.300 -0.070 0.000 3.204 184 W HA 0.387 5.042 4.660 -0.008 0.000 0.249 184 W C 0.509 177.045 176.519 0.028 0.000 1.322 184 W CA -0.508 56.822 57.345 -0.025 0.000 1.593 184 W CB -0.934 28.498 29.460 -0.046 0.000 1.122 184 W HN 0.289 nan 8.180 nan 0.000 0.710 185 L N 0.594 121.635 121.223 -0.305 0.000 2.766 185 L HA 0.246 4.582 4.340 -0.007 0.000 0.242 185 L C 0.538 177.277 176.870 -0.218 0.000 1.136 185 L CA 0.211 54.938 54.840 -0.188 0.000 0.933 185 L CB 0.019 41.754 42.059 -0.540 0.000 1.241 185 L HN -0.298 nan 8.230 nan 0.000 0.522 186 K N -0.282 119.982 120.400 -0.227 0.000 2.156 186 K HA 0.280 4.595 4.320 -0.007 0.000 0.254 186 K C 1.178 177.683 176.600 -0.157 0.000 0.950 186 K CA -0.040 56.100 56.287 -0.245 0.000 0.849 186 K CB 1.818 34.163 32.500 -0.259 0.000 1.100 186 K HN -0.073 nan 8.250 nan 0.000 0.434 187 T N -1.562 112.886 114.554 -0.176 0.000 2.759 187 T HA -0.192 4.154 4.350 -0.007 0.000 0.269 187 T C 1.269 175.917 174.700 -0.086 0.000 1.042 187 T CA 1.683 63.704 62.100 -0.132 0.000 1.140 187 T CB -0.285 68.502 68.868 -0.136 0.000 0.864 187 T HN 0.687 nan 8.240 nan 0.000 0.455 188 N N 1.443 120.091 118.700 -0.087 0.000 2.280 188 N HA 0.180 4.916 4.740 -0.007 0.000 0.192 188 N C 1.501 176.989 175.510 -0.036 0.000 1.109 188 N CA 0.541 53.558 53.050 -0.055 0.000 0.855 188 N CB -0.686 37.769 38.487 -0.054 0.000 0.974 188 N HN 0.648 nan 8.380 nan 0.000 0.482 189 G N -0.382 108.392 108.800 -0.042 0.000 2.321 189 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.287 189 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.287 189 G C 0.078 174.970 174.900 -0.014 0.000 1.018 189 G CA 0.659 45.752 45.100 -0.013 0.000 0.855 189 G HN 0.895 nan 8.290 nan 0.000 0.507 190 A N -1.601 121.198 122.820 -0.035 0.000 2.469 190 A HA 0.869 5.184 4.320 -0.007 0.000 0.299 190 A C 1.272 178.837 177.584 -0.031 0.000 1.098 190 A CA 0.254 52.281 52.037 -0.016 0.000 0.737 190 A CB 1.348 20.350 19.000 0.003 0.000 1.312 190 A HN 1.452 nan 8.150 nan 0.000 0.414 191 V N -0.847 119.065 119.914 -0.004 0.000 2.667 191 V HA 0.043 4.159 4.120 -0.007 0.000 0.252 191 V C 0.655 176.797 176.094 0.079 0.000 1.065 191 V CA 1.817 64.119 62.300 0.003 0.000 1.083 191 V CB -1.582 30.241 31.823 0.001 0.000 0.692 191 V HN 0.938 nan 8.190 nan 0.000 0.468 192 N N 0.132 118.898 118.700 0.111 0.000 3.369 192 N HA 0.651 5.387 4.740 -0.007 0.000 0.362 192 N C 0.484 176.047 175.510 0.089 0.000 1.523 192 N CA 0.189 53.332 53.050 0.155 0.000 0.684 192 N CB 0.456 39.061 38.487 0.197 0.000 1.796 192 N HN 0.950 nan 8.380 nan 0.000 0.641 193 G N -0.302 108.561 108.800 0.104 0.000 2.855 193 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.352 193 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.352 193 G C -0.849 174.072 174.900 0.035 0.000 1.415 193 G CA -0.080 45.054 45.100 0.058 0.000 0.871 193 G HN 0.867 nan 8.290 nan 0.000 0.543 194 K N 0.703 121.105 120.400 0.003 0.000 2.315 194 K HA 0.532 4.847 4.320 -0.007 0.000 0.291 194 K C 0.546 177.111 176.600 -0.058 0.000 1.074 194 K CA 0.503 56.771 56.287 -0.030 0.000 0.936 194 K CB -0.419 32.063 32.500 -0.029 0.000 1.049 194 K HN 1.524 nan 8.250 nan 0.000 0.471 195 G N 1.720 110.465 108.800 -0.092 0.000 2.702 195 G HA2 0.347 4.302 3.960 -0.007 0.000 0.296 195 G HA3 0.347 4.302 3.960 -0.007 0.000 0.296 195 G C -1.327 173.450 174.900 -0.206 0.000 1.463 195 G CA -0.648 44.373 45.100 -0.131 0.000 0.890 195 G HN 0.597 nan 8.290 nan 0.000 0.534 196 S N 0.292 115.842 115.700 -0.250 0.000 2.841 196 S HA 0.801 5.266 4.470 -0.007 0.000 0.318 196 S C 0.007 174.353 174.600 -0.424 0.000 1.127 196 S CA -0.967 56.993 58.200 -0.399 0.000 0.883 196 S CB 0.891 63.893 63.200 -0.330 0.000 1.271 196 S HN 0.680 nan 8.310 nan 0.000 0.567 197 L N 1.141 122.020 121.223 -0.572 0.000 2.473 197 L HA 0.298 4.633 4.340 -0.007 0.000 0.268 197 L C 0.581 177.274 176.870 -0.294 0.000 1.215 197 L CA -0.232 54.294 54.840 -0.523 0.000 0.823 197 L CB 0.197 41.769 42.059 -0.811 0.000 1.099 197 L HN 0.664 nan 8.230 nan 0.000 0.483 198 K N 0.663 120.873 120.400 -0.316 0.000 2.126 198 K HA 0.500 4.816 4.320 -0.007 0.000 0.257 198 K C 0.540 176.947 176.600 -0.322 0.000 1.007 198 K CA 0.251 56.279 56.287 -0.432 0.000 0.928 198 K CB 1.011 33.014 32.500 -0.829 0.000 1.013 198 K HN 0.795 nan 8.250 nan 0.000 0.473 199 G N 0.761 109.384 108.800 -0.294 0.000 2.552 199 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.265 199 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.265 199 G C -0.960 173.920 174.900 -0.033 0.000 1.234 199 G CA 0.061 45.090 45.100 -0.119 0.000 0.944 199 G HN 0.653 nan 8.290 nan 0.000 0.568 200 Q N -0.710 119.021 119.800 -0.115 0.000 2.495 200 Q HA 0.643 4.978 4.340 -0.007 0.000 0.287 200 Q C -3.177 172.355 176.000 -0.780 0.000 1.078 200 Q CA -2.057 53.528 55.803 -0.362 0.000 0.793 200 Q CB 1.514 30.119 28.738 -0.223 0.000 1.459 200 Q HN 0.374 nan 8.270 nan 0.000 0.422 201 P HA 0.031 nan 4.420 nan 0.000 0.260 201 P C 0.598 177.796 177.300 -0.170 0.000 1.172 201 P CA 2.515 65.339 63.100 -0.460 0.000 0.760 201 P CB 0.027 31.703 31.700 -0.039 0.000 0.773 202 G N 2.219 111.022 108.800 0.006 0.000 2.284 202 G HA2 -0.190 3.765 3.960 -0.007 0.000 0.216 202 G HA3 -0.190 3.765 3.960 -0.007 0.000 0.216 202 G C 0.120 175.083 174.900 0.106 0.000 1.009 202 G CA 0.196 45.333 45.100 0.062 0.000 0.625 202 G HN 0.676 nan 8.290 nan 0.000 0.501 203 D N 0.285 120.761 120.400 0.125 0.000 2.414 203 D HA 0.440 5.076 4.640 -0.007 0.000 0.251 203 D C 1.829 178.294 176.300 0.275 0.000 1.252 203 D CA -0.207 53.912 54.000 0.198 0.000 0.999 203 D CB 0.284 41.234 40.800 0.249 0.000 1.093 203 D HN 0.283 nan 8.370 nan 0.000 0.515 204 I N -0.735 119.960 120.570 0.208 0.000 2.335 204 I HA -0.316 3.849 4.170 -0.007 0.000 0.251 204 I C 1.312 177.582 176.117 0.254 0.000 1.129 204 I CA 1.259 62.631 61.300 0.120 0.000 1.402 204 I CB -0.066 37.827 38.000 -0.178 0.000 1.069 204 I HN 0.345 nan 8.210 nan 0.000 0.424 205 Y N 0.117 120.627 120.300 0.349 0.000 2.133 205 Y HA -0.250 4.296 4.550 -0.006 0.000 0.287 205 Y C 2.573 178.643 175.900 0.284 0.000 1.134 205 Y CA 1.954 60.261 58.100 0.345 0.000 1.133 205 Y CB -0.996 37.609 38.460 0.242 0.000 0.987 205 Y HN 0.234 nan 8.280 nan 0.000 0.502 206 H N -0.683 118.634 119.070 0.411 0.000 2.423 206 H HA -0.112 4.440 4.556 -0.008 0.000 0.297 206 H C 2.025 177.640 175.328 0.479 0.000 1.075 206 H CA 1.453 57.758 56.048 0.429 0.000 1.342 206 H CB -0.061 29.959 29.762 0.430 0.000 1.395 206 H HN 0.254 nan 8.280 nan 0.000 0.530 207 Q N -0.396 119.682 119.800 0.464 0.000 2.172 207 Q HA -0.052 4.284 4.340 -0.007 0.000 0.200 207 Q C 2.040 178.236 176.000 0.327 0.000 0.964 207 Q CA 1.312 57.314 55.803 0.331 0.000 0.855 207 Q CB -0.107 28.772 28.738 0.235 0.000 0.918 207 Q HN 0.466 nan 8.270 nan 0.000 0.444 208 T N 0.354 115.129 114.554 0.369 0.000 2.812 208 T HA -0.125 4.221 4.350 -0.007 0.000 0.264 208 T C 1.222 176.188 174.700 0.444 0.000 1.042 208 T CA 0.630 62.949 62.100 0.365 0.000 1.140 208 T CB -0.307 68.777 68.868 0.359 0.000 0.870 208 T HN 0.492 nan 8.240 nan 0.000 0.445 209 W N 1.692 123.111 121.300 0.198 0.000 2.355 209 W HA -0.171 4.485 4.660 -0.007 0.000 0.309 209 W C 2.528 179.336 176.519 0.482 0.000 1.206 209 W CA 0.883 58.352 57.345 0.207 0.000 1.284 209 W CB -0.177 29.303 29.460 0.032 0.000 1.145 209 W HN 0.272 nan 8.180 nan 0.000 0.502 210 A N 0.729 123.811 122.820 0.435 0.000 1.933 210 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 210 A C 2.003 179.677 177.584 0.151 0.000 1.175 210 A CA 1.715 53.840 52.037 0.147 0.000 0.628 210 A CB -1.022 17.997 19.000 0.031 0.000 0.814 210 A HN 0.398 nan 8.150 nan 0.000 0.444 211 R N -2.064 118.560 120.500 0.206 0.000 2.120 211 R HA -0.176 4.160 4.340 -0.007 0.000 0.234 211 R C 1.962 178.349 176.300 0.145 0.000 1.123 211 R CA 1.646 57.837 56.100 0.151 0.000 0.975 211 R CB -0.412 29.987 30.300 0.166 0.000 0.866 211 R HN 0.670 nan 8.270 nan 0.000 0.446 212 Y N 0.150 120.501 120.300 0.086 0.000 2.165 212 Y HA -0.275 4.271 4.550 -0.007 0.000 0.286 212 Y C 1.666 177.510 175.900 -0.093 0.000 1.155 212 Y CA 1.880 60.001 58.100 0.034 0.000 1.164 212 Y CB -0.292 38.245 38.460 0.128 0.000 0.978 212 Y HN -0.011 nan 8.280 nan 0.000 0.513 213 F N -1.037 118.865 119.950 -0.080 0.000 2.126 213 F HA -0.264 4.258 4.527 -0.008 0.000 0.299 213 F C 2.366 178.087 175.800 -0.132 0.000 1.096 213 F CA 1.655 59.569 58.000 -0.143 0.000 1.255 213 F CB -1.080 37.777 39.000 -0.239 0.000 0.997 213 F HN -0.126 nan 8.300 nan 0.000 0.479 214 V N -0.138 119.815 119.914 0.066 0.000 2.358 214 V HA -0.250 3.866 4.120 -0.007 0.000 0.246 214 V C 2.457 178.462 176.094 -0.149 0.000 1.047 214 V CA 1.528 63.827 62.300 -0.001 0.000 1.035 214 V CB -0.506 31.345 31.823 0.046 0.000 0.658 214 V HN 0.194 nan 8.190 nan 0.000 0.452 215 K N -0.395 119.797 120.400 -0.347 0.000 2.063 215 K HA -0.181 4.135 4.320 -0.007 0.000 0.208 215 K C 2.060 178.205 176.600 -0.758 0.000 1.048 215 K CA 1.677 57.497 56.287 -0.777 0.000 0.928 215 K CB -0.736 30.812 32.500 -1.585 0.000 0.713 215 K HN 0.510 nan 8.250 nan 0.000 0.442 216 F N 1.989 121.548 119.950 -0.653 0.000 2.102 216 F HA -0.167 4.356 4.527 -0.007 0.000 0.298 216 F C 2.006 177.685 175.800 -0.201 0.000 1.105 216 F CA 1.296 59.139 58.000 -0.261 0.000 1.239 216 F CB -0.379 38.468 39.000 -0.254 0.000 0.991 216 F HN -0.123 nan 8.300 nan 0.000 0.474 217 L N -0.038 120.961 121.223 -0.373 0.000 2.083 217 L HA -0.220 4.115 4.340 -0.007 0.000 0.209 217 L C 2.254 178.909 176.870 -0.359 0.000 1.083 217 L CA 1.378 55.888 54.840 -0.549 0.000 0.752 217 L CB -0.932 40.584 42.059 -0.905 0.000 0.899 217 L HN 0.127 nan 8.230 nan 0.000 0.433 218 D N 0.429 120.733 120.400 -0.161 0.000 2.084 218 D HA -0.183 4.452 4.640 -0.007 0.000 0.194 218 D C 2.255 178.561 176.300 0.011 0.000 0.990 218 D CA 1.655 55.691 54.000 0.060 0.000 0.826 218 D CB -0.112 40.703 40.800 0.026 0.000 0.971 218 D HN 0.310 nan 8.370 nan 0.000 0.453 219 A N 0.367 123.165 122.820 -0.037 0.000 1.892 219 A HA -0.242 4.074 4.320 -0.007 0.000 0.218 219 A C 2.181 179.819 177.584 0.090 0.000 1.188 219 A CA 1.395 53.461 52.037 0.048 0.000 0.631 219 A CB -1.189 17.873 19.000 0.103 0.000 0.822 219 A HN 0.239 nan 8.150 nan 0.000 0.447 220 Y N -0.236 119.942 120.300 -0.203 0.000 2.293 220 Y HA -0.024 4.522 4.550 -0.007 0.000 0.291 220 Y C 2.852 178.770 175.900 0.030 0.000 1.137 220 Y CA 0.635 58.673 58.100 -0.104 0.000 1.202 220 Y CB -0.468 37.873 38.460 -0.199 0.000 0.990 220 Y HN 0.343 nan 8.280 nan 0.000 0.537 221 A N -0.044 122.863 122.820 0.145 0.000 1.969 221 A HA -0.194 4.122 4.320 -0.007 0.000 0.218 221 A C 2.014 179.641 177.584 0.071 0.000 1.169 221 A CA 1.690 53.807 52.037 0.134 0.000 0.635 221 A CB -0.543 18.574 19.000 0.195 0.000 0.810 221 A HN 0.514 nan 8.150 nan 0.000 0.445 222 E N -0.809 119.408 120.200 0.029 0.000 2.265 222 E HA -0.147 4.198 4.350 -0.007 0.000 0.196 222 E C 0.794 177.279 176.600 -0.191 0.000 0.996 222 E CA 0.841 57.190 56.400 -0.086 0.000 0.832 222 E CB -0.163 29.459 29.700 -0.130 0.000 0.756 222 E HN 0.710 nan 8.360 nan 0.000 0.491 223 H N 0.345 119.391 119.070 -0.040 0.000 2.537 223 H HA 0.140 4.691 4.556 -0.007 0.000 0.295 223 H C -0.067 175.319 175.328 0.098 0.000 1.054 223 H CA 0.152 56.191 56.048 -0.015 0.000 1.156 223 H CB 0.437 30.117 29.762 -0.136 0.000 1.468 223 H HN -0.037 nan 8.280 nan 0.000 0.551 224 K N 0.327 120.805 120.400 0.131 0.000 3.125 224 K HA -0.164 4.152 4.320 -0.007 0.000 0.268 224 K C -0.567 176.137 176.600 0.173 0.000 1.078 224 K CA 0.347 56.719 56.287 0.141 0.000 0.775 224 K CB -1.982 30.591 32.500 0.123 0.000 1.253 224 K HN 0.401 nan 8.250 nan 0.000 0.486 225 L N 1.090 122.378 121.223 0.110 0.000 2.406 225 L HA 0.303 4.639 4.340 -0.007 0.000 0.272 225 L C 0.137 177.028 176.870 0.035 0.000 0.980 225 L CA -0.724 54.129 54.840 0.022 0.000 0.831 225 L CB 1.989 44.032 42.059 -0.026 0.000 1.253 225 L HN -0.035 nan 8.230 nan 0.000 0.406 226 Q N 2.435 122.216 119.800 -0.033 0.000 2.306 226 Q HA 0.555 4.891 4.340 -0.007 0.000 0.265 226 Q C -1.153 174.788 176.000 -0.098 0.000 1.022 226 Q CA -0.561 55.262 55.803 0.033 0.000 0.853 226 Q CB 2.987 31.763 28.738 0.063 0.000 1.327 226 Q HN 0.309 nan 8.270 nan 0.000 0.449 227 F N 0.151 120.131 119.950 0.050 0.000 2.425 227 F HA 0.193 4.716 4.527 -0.007 0.000 0.331 227 F C 0.912 176.777 175.800 0.108 0.000 1.085 227 F CA -0.649 57.395 58.000 0.073 0.000 1.028 227 F CB 0.948 39.962 39.000 0.023 0.000 1.177 227 F HN 0.703 nan 8.300 nan 0.000 0.487 228 W N 3.077 124.447 121.300 0.117 0.000 2.481 228 W HA 0.533 5.189 4.660 -0.007 0.000 0.293 228 W C -0.288 176.249 176.519 0.030 0.000 1.201 228 W CA 0.864 58.228 57.345 0.031 0.000 1.328 228 W CB -0.026 29.422 29.460 -0.020 0.000 1.112 228 W HN 0.454 nan 8.180 nan 0.000 0.546 229 A N 0.232 122.868 122.820 -0.307 0.000 2.599 229 A HA 0.615 4.931 4.320 -0.007 0.000 0.290 229 A C -1.340 176.096 177.584 -0.247 0.000 1.101 229 A CA -0.195 51.477 52.037 -0.608 0.000 0.674 229 A CB 0.827 18.940 19.000 -1.478 0.000 1.277 229 A HN 0.594 nan 8.150 nan 0.000 0.419 230 V N -1.637 118.126 119.914 -0.252 0.000 3.007 230 V HA 0.949 5.065 4.120 -0.007 0.000 0.311 230 V C -0.157 175.860 176.094 -0.129 0.000 1.120 230 V CA 0.035 62.251 62.300 -0.140 0.000 0.980 230 V CB 1.365 33.159 31.823 -0.048 0.000 1.033 230 V HN 1.727 nan 8.190 nan 0.000 0.429 231 T N 0.074 114.589 114.554 -0.065 0.000 2.943 231 T HA 0.736 5.082 4.350 -0.007 0.000 0.284 231 T C 1.114 175.813 174.700 -0.002 0.000 1.015 231 T CA -0.068 61.988 62.100 -0.075 0.000 1.042 231 T CB 1.703 70.519 68.868 -0.087 0.000 1.055 231 T HN 1.675 nan 8.240 nan 0.000 0.500 232 A N 0.555 123.328 122.820 -0.078 0.000 2.121 232 A HA 0.313 4.628 4.320 -0.007 0.000 0.218 232 A C 0.797 178.382 177.584 0.001 0.000 1.154 232 A CA 1.342 53.330 52.037 -0.081 0.000 0.679 232 A CB -0.907 17.990 19.000 -0.172 0.000 0.795 232 A HN 1.100 nan 8.150 nan 0.000 0.458 233 E N -2.236 117.931 120.200 -0.055 0.000 2.790 233 E HA 0.094 4.439 4.350 -0.007 0.000 0.298 233 E C -1.328 175.121 176.600 -0.251 0.000 1.166 233 E CA -0.252 56.106 56.400 -0.071 0.000 0.924 233 E CB -0.442 29.193 29.700 -0.110 0.000 1.144 233 E HN 0.187 nan 8.360 nan 0.000 0.455 234 N N 2.790 121.252 118.700 -0.396 0.000 2.458 234 N HA 0.212 4.947 4.740 -0.007 0.000 0.270 234 N C -0.836 174.345 175.510 -0.549 0.000 1.102 234 N CA 0.429 53.078 53.050 -0.669 0.000 0.967 234 N CB 0.487 38.059 38.487 -1.525 0.000 1.078 234 N HN 0.545 nan 8.380 nan 0.000 0.471 235 E N 2.054 121.932 120.200 -0.537 0.000 2.202 235 E HA -0.187 4.158 4.350 -0.007 0.000 0.169 235 E C -1.694 174.694 176.600 -0.353 0.000 1.536 235 E CA 0.101 56.223 56.400 -0.462 0.000 0.664 235 E CB -0.618 28.890 29.700 -0.320 0.000 1.064 235 E HN 0.698 nan 8.360 nan 0.000 0.327 236 P HA -0.239 nan 4.420 nan 0.000 0.219 236 P C 1.431 178.713 177.300 -0.029 0.000 1.146 236 P CA 1.789 64.852 63.100 -0.062 0.000 0.808 236 P CB 0.111 31.841 31.700 0.049 0.000 0.779 237 S N -0.268 115.334 115.700 -0.164 0.000 2.453 237 S HA 0.035 4.501 4.470 -0.007 0.000 0.231 237 S C 2.202 176.684 174.600 -0.195 0.000 1.005 237 S CA 0.767 58.916 58.200 -0.084 0.000 0.949 237 S CB -1.133 61.989 63.200 -0.130 0.000 0.774 237 S HN 0.131 nan 8.310 nan 0.000 0.510 238 A N 1.805 124.406 122.820 -0.365 0.000 1.930 238 A HA 0.259 4.575 4.320 -0.007 0.000 0.217 238 A C 2.228 179.432 177.584 -0.633 0.000 1.175 238 A CA 1.227 52.826 52.037 -0.731 0.000 0.627 238 A CB -1.509 16.779 19.000 -1.188 0.000 0.815 238 A HN 0.673 nan 8.150 nan 0.000 0.443 239 G N -0.902 107.688 108.800 -0.350 0.000 2.882 239 G HA2 0.219 4.175 3.960 -0.007 0.000 0.206 239 G HA3 0.219 4.175 3.960 -0.007 0.000 0.206 239 G C 0.990 175.812 174.900 -0.130 0.000 1.155 239 G CA 0.443 45.424 45.100 -0.199 0.000 0.800 239 G HN 0.450 nan 8.290 nan 0.000 0.524 240 L N -0.436 120.717 121.223 -0.117 0.000 2.693 240 L HA 0.394 4.730 4.340 -0.007 0.000 0.235 240 L C 0.357 177.197 176.870 -0.051 0.000 1.127 240 L CA -0.106 54.699 54.840 -0.059 0.000 0.914 240 L CB 0.274 42.325 42.059 -0.012 0.000 1.193 240 L HN 0.035 nan 8.230 nan 0.000 0.502 241 L N 1.059 122.240 121.223 -0.069 0.000 2.265 241 L HA 0.268 4.604 4.340 -0.007 0.000 0.288 241 L C 0.651 177.528 176.870 0.012 0.000 1.058 241 L CA -0.426 54.401 54.840 -0.021 0.000 0.809 241 L CB 1.409 43.469 42.059 0.001 0.000 1.179 241 L HN 0.126 nan 8.230 nan 0.000 0.429 242 S N 1.511 117.210 115.700 -0.002 0.000 2.537 242 S HA 0.344 4.810 4.470 -0.007 0.000 0.286 242 S C 1.147 175.745 174.600 -0.003 0.000 1.299 242 S CA 0.010 58.207 58.200 -0.005 0.000 1.067 242 S CB 1.062 64.251 63.200 -0.017 0.000 0.864 242 S HN 1.062 nan 8.310 nan 0.000 0.494 243 G N 1.134 109.929 108.800 -0.007 0.000 2.143 243 G HA2 -0.301 3.654 3.960 -0.007 0.000 0.248 243 G HA3 -0.301 3.654 3.960 -0.007 0.000 0.248 243 G C -0.200 174.658 174.900 -0.069 0.000 0.991 243 G CA 0.200 45.275 45.100 -0.041 0.000 0.689 243 G HN 1.057 nan 8.290 nan 0.000 0.522 244 Y N 2.177 122.393 120.300 -0.138 0.000 2.650 244 Y HA 0.296 4.842 4.550 -0.008 0.000 0.331 244 Y C 0.054 175.807 175.900 -0.245 0.000 1.165 244 Y CA -0.838 57.145 58.100 -0.196 0.000 1.473 244 Y CB 0.999 39.385 38.460 -0.123 0.000 1.224 244 Y HN 0.111 nan 8.280 nan 0.000 0.533 245 P HA -0.158 nan 4.420 nan 0.000 0.217 245 P C -0.259 176.647 177.300 -0.656 0.000 1.151 245 P CA 1.261 63.864 63.100 -0.829 0.000 0.828 245 P CB 0.108 31.139 31.700 -1.114 0.000 0.788 246 F N -0.296 119.402 119.950 -0.420 0.000 2.380 246 F HA 0.386 4.909 4.527 -0.007 0.000 0.321 246 F C 1.168 177.161 175.800 0.322 0.000 1.103 246 F CA -1.634 56.353 58.000 -0.022 0.000 1.067 246 F CB -0.112 38.948 39.000 0.100 0.000 1.265 246 F HN -0.320 nan 8.300 nan 0.000 0.517 247 Q N 0.922 121.104 119.800 0.637 0.000 2.304 247 Q HA 0.274 4.609 4.340 -0.007 0.000 0.301 247 Q C -0.417 175.894 176.000 0.518 0.000 1.063 247 Q CA 0.287 56.379 55.803 0.482 0.000 0.947 247 Q CB 0.466 29.434 28.738 0.385 0.000 1.201 247 Q HN 0.741 nan 8.270 nan 0.000 0.389 248 C N 0.192 119.664 119.300 0.287 0.000 3.314 248 C HA 0.874 5.330 4.460 -0.007 0.000 0.344 248 C C -1.724 173.259 174.990 -0.012 0.000 1.461 248 C CA -1.214 57.888 59.018 0.140 0.000 1.249 248 C CB 0.773 28.564 27.740 0.086 0.000 1.632 248 C HN 0.766 nan 8.230 nan 0.000 0.452 249 L N 1.732 122.913 121.223 -0.071 0.000 2.680 249 L HA 0.674 5.010 4.340 -0.007 0.000 0.260 249 L C 0.188 176.990 176.870 -0.113 0.000 0.975 249 L CA 0.465 55.209 54.840 -0.160 0.000 0.920 249 L CB 0.964 42.931 42.059 -0.153 0.000 1.234 249 L HN 1.405 nan 8.230 nan 0.000 0.429 250 G N 3.067 111.735 108.800 -0.219 0.000 2.442 250 G HA2 0.456 4.411 3.960 -0.007 0.000 0.249 250 G HA3 0.456 4.411 3.960 -0.007 0.000 0.249 250 G C -1.117 173.611 174.900 -0.286 0.000 1.263 250 G CA 0.090 45.099 45.100 -0.153 0.000 0.846 250 G HN 0.398 nan 8.290 nan 0.000 0.555 251 F N 0.166 120.104 119.950 -0.021 0.000 2.588 251 F HA 0.349 4.872 4.527 -0.006 0.000 0.318 251 F C 0.736 176.639 175.800 0.171 0.000 1.155 251 F CA -0.769 57.237 58.000 0.009 0.000 0.967 251 F CB 2.293 41.289 39.000 -0.006 0.000 1.236 251 F HN 0.685 nan 8.300 nan 0.000 0.455 252 T N 0.142 114.852 114.554 0.261 0.000 2.849 252 T HA 0.281 4.627 4.350 -0.007 0.000 0.284 252 T C -1.812 172.685 174.700 -0.339 0.000 1.004 252 T CA -1.743 60.393 62.100 0.059 0.000 1.021 252 T CB 1.498 70.374 68.868 0.013 0.000 1.013 252 T HN 0.349 nan 8.240 nan 0.000 0.527 253 P HA -0.118 nan 4.420 nan 0.000 0.218 253 P C 0.937 177.854 177.300 -0.639 0.000 1.148 253 P CA 1.238 63.360 63.100 -1.630 0.000 0.822 253 P CB 0.151 30.759 31.700 -1.820 0.000 0.784 254 E N -1.264 118.728 120.200 -0.348 0.000 2.106 254 E HA -0.174 4.172 4.350 -0.007 0.000 0.192 254 E C 2.227 178.837 176.600 0.016 0.000 0.984 254 E CA 0.942 57.252 56.400 -0.150 0.000 0.806 254 E CB -1.134 28.505 29.700 -0.102 0.000 0.750 254 E HN 0.530 nan 8.360 nan 0.000 0.458 255 H N -0.133 118.922 119.070 -0.024 0.000 2.357 255 H HA -0.078 4.474 4.556 -0.006 0.000 0.301 255 H C 2.210 177.728 175.328 0.316 0.000 1.082 255 H CA 1.273 57.414 56.048 0.154 0.000 1.342 255 H CB 0.324 30.192 29.762 0.177 0.000 1.389 255 H HN 0.147 nan 8.280 nan 0.000 0.511 256 Q N 0.839 120.825 119.800 0.310 0.000 2.050 256 Q HA -0.202 4.134 4.340 -0.007 0.000 0.202 256 Q C 2.568 178.635 176.000 0.112 0.000 0.980 256 Q CA 1.528 57.419 55.803 0.147 0.000 0.840 256 Q CB -0.076 28.694 28.738 0.053 0.000 0.898 256 Q HN 0.360 nan 8.270 nan 0.000 0.424 257 R N 0.149 120.661 120.500 0.020 0.000 2.094 257 R HA -0.209 4.126 4.340 -0.007 0.000 0.239 257 R C 1.407 177.735 176.300 0.047 0.000 1.137 257 R CA 2.170 58.263 56.100 -0.012 0.000 0.943 257 R CB -0.331 29.927 30.300 -0.070 0.000 0.850 257 R HN 0.411 nan 8.270 nan 0.000 0.433 258 D N -0.255 120.215 120.400 0.117 0.000 2.144 258 D HA -0.157 4.479 4.640 -0.007 0.000 0.200 258 D C 1.669 178.093 176.300 0.207 0.000 0.978 258 D CA 0.919 54.998 54.000 0.132 0.000 0.833 258 D CB -0.354 40.518 40.800 0.120 0.000 0.961 258 D HN 0.222 nan 8.370 nan 0.000 0.470 259 F N 1.836 121.905 119.950 0.199 0.000 2.134 259 F HA -0.111 4.412 4.527 -0.007 0.000 0.299 259 F C 2.115 177.928 175.800 0.022 0.000 1.097 259 F CA 0.917 59.054 58.000 0.229 0.000 1.264 259 F CB -0.459 38.756 39.000 0.360 0.000 1.001 259 F HN -0.155 nan 8.300 nan 0.000 0.479 260 I N 0.101 120.508 120.570 -0.273 0.000 2.202 260 I HA -0.266 3.900 4.170 -0.007 0.000 0.242 260 I C 2.696 178.604 176.117 -0.348 0.000 1.091 260 I CA 1.210 62.237 61.300 -0.454 0.000 1.368 260 I CB -0.935 36.922 38.000 -0.238 0.000 1.058 260 I HN 0.222 nan 8.210 nan 0.000 0.410 261 A N 0.693 123.446 122.820 -0.112 0.000 1.877 261 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 261 A C 2.387 179.938 177.584 -0.054 0.000 1.186 261 A CA 1.393 53.437 52.037 0.011 0.000 0.620 261 A CB -0.374 18.657 19.000 0.052 0.000 0.822 261 A HN 0.264 nan 8.150 nan 0.000 0.443 262 R N -0.763 119.699 120.500 -0.062 0.000 2.140 262 R HA 0.046 4.382 4.340 -0.007 0.000 0.213 262 R C 0.668 176.915 176.300 -0.088 0.000 1.059 262 R CA 1.306 57.382 56.100 -0.040 0.000 1.000 262 R CB -0.152 30.161 30.300 0.021 0.000 0.910 262 R HN 0.608 nan 8.270 nan 0.000 0.455 263 D N -0.268 120.019 120.400 -0.188 0.000 3.206 263 D HA -0.035 4.601 4.640 -0.007 0.000 0.267 263 D C 1.804 177.807 176.300 -0.497 0.000 1.506 263 D CA -0.170 53.701 54.000 -0.215 0.000 1.173 263 D CB -0.454 40.403 40.800 0.094 0.000 1.141 263 D HN -0.097 nan 8.370 nan 0.000 0.350 264 L N 2.237 122.874 121.223 -0.977 0.000 1.971 264 L HA -0.052 4.284 4.340 -0.007 0.000 0.215 264 L C 2.235 178.639 176.870 -0.776 0.000 1.072 264 L CA 2.534 56.777 54.840 -0.994 0.000 0.758 264 L CB -1.175 40.046 42.059 -1.397 0.000 0.889 264 L HN 0.156 nan 8.230 nan 0.000 0.433 265 G N -0.647 107.596 108.800 -0.929 0.000 2.545 265 G HA2 -0.259 3.696 3.960 -0.007 0.000 0.217 265 G HA3 -0.259 3.696 3.960 -0.007 0.000 0.217 265 G C -0.567 173.619 174.900 -1.189 0.000 1.218 265 G CA 1.086 45.330 45.100 -1.428 0.000 0.787 265 G HN 0.387 nan 8.290 nan 0.000 0.571 266 P HA -0.062 nan 4.420 nan 0.000 0.215 266 P C 2.132 179.306 177.300 -0.210 0.000 1.157 266 P CA 2.092 64.987 63.100 -0.342 0.000 0.874 266 P CB -0.298 31.282 31.700 -0.200 0.000 0.790 267 T N -0.265 114.145 114.554 -0.240 0.000 2.684 267 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 267 T C 1.773 176.409 174.700 -0.108 0.000 1.036 267 T CA 1.202 63.218 62.100 -0.140 0.000 1.148 267 T CB -1.009 67.776 68.868 -0.138 0.000 0.863 267 T HN 0.054 nan 8.240 nan 0.000 0.436 268 L N 0.618 121.738 121.223 -0.172 0.000 2.056 268 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 268 L C 3.043 179.915 176.870 0.004 0.000 1.078 268 L CA 1.111 55.901 54.840 -0.083 0.000 0.749 268 L CB -0.648 41.322 42.059 -0.147 0.000 0.901 268 L HN 0.250 nan 8.230 nan 0.000 0.433 269 A N 0.145 122.957 122.820 -0.013 0.000 1.933 269 A HA -0.249 4.066 4.320 -0.007 0.000 0.218 269 A C 1.959 179.581 177.584 0.063 0.000 1.175 269 A CA 2.121 54.206 52.037 0.079 0.000 0.628 269 A CB -0.646 18.439 19.000 0.142 0.000 0.814 269 A HN 0.463 nan 8.150 nan 0.000 0.444 270 N N -0.250 118.464 118.700 0.023 0.000 2.449 270 N HA 0.004 4.739 4.740 -0.007 0.000 0.191 270 N C 0.451 175.980 175.510 0.033 0.000 1.161 270 N CA 0.737 53.798 53.050 0.018 0.000 0.863 270 N CB -0.144 38.345 38.487 0.003 0.000 0.980 270 N HN 0.517 nan 8.380 nan 0.000 0.458 271 S N -2.246 113.488 115.700 0.057 0.000 2.722 271 S HA 0.220 4.686 4.470 -0.007 0.000 0.292 271 S C 1.322 175.947 174.600 0.042 0.000 1.135 271 S CA -0.152 58.074 58.200 0.043 0.000 1.003 271 S CB 0.878 64.121 63.200 0.072 0.000 1.067 271 S HN 0.238 nan 8.310 nan 0.000 0.546 272 T N -1.856 112.626 114.554 -0.119 0.000 3.113 272 T HA 0.003 4.348 4.350 -0.007 0.000 0.263 272 T C 0.606 175.063 174.700 -0.405 0.000 1.143 272 T CA 0.710 62.678 62.100 -0.220 0.000 1.090 272 T CB -0.699 67.964 68.868 -0.341 0.000 0.922 272 T HN 0.759 nan 8.240 nan 0.000 0.521 273 H N 0.938 119.965 119.070 -0.071 0.000 2.524 273 H HA 0.184 4.736 4.556 -0.007 0.000 0.299 273 H C 1.533 176.773 175.328 -0.146 0.000 1.074 273 H CA 0.347 56.321 56.048 -0.123 0.000 1.115 273 H CB -0.317 29.417 29.762 -0.047 0.000 1.522 273 H HN 0.806 nan 8.280 nan 0.000 0.543 274 H N -0.398 118.697 119.070 0.043 0.000 2.457 274 H HA -0.081 4.470 4.556 -0.008 0.000 0.297 274 H C 1.284 176.620 175.328 0.014 0.000 1.092 274 H CA 1.206 57.266 56.048 0.021 0.000 1.309 274 H CB -0.040 29.725 29.762 0.005 0.000 1.382 274 H HN 0.065 nan 8.280 nan 0.000 0.535 275 N N 0.850 119.393 118.700 -0.261 0.000 2.494 275 N HA -0.009 4.726 4.740 -0.007 0.000 0.182 275 N C -0.156 175.318 175.510 -0.061 0.000 1.076 275 N CA 0.410 53.411 53.050 -0.081 0.000 0.908 275 N CB 0.189 38.596 38.487 -0.132 0.000 0.967 275 N HN 0.202 nan 8.380 nan 0.000 0.449 276 V N 3.007 122.889 119.914 -0.053 0.000 2.655 276 V HA 0.010 4.125 4.120 -0.007 0.000 0.300 276 V C 0.878 176.872 176.094 -0.166 0.000 1.044 276 V CA -0.210 62.041 62.300 -0.081 0.000 1.095 276 V CB 0.585 32.385 31.823 -0.037 0.000 0.952 276 V HN 0.100 nan 8.190 nan 0.000 0.485 277 R N 3.338 123.643 120.500 -0.325 0.000 2.490 277 R HA 0.474 4.810 4.340 -0.007 0.000 0.278 277 R C -0.572 175.539 176.300 -0.315 0.000 1.069 277 R CA -0.746 55.120 56.100 -0.389 0.000 1.080 277 R CB 0.844 30.735 30.300 -0.682 0.000 1.030 277 R HN 0.518 nan 8.270 nan 0.000 0.491 278 L N 3.384 124.495 121.223 -0.187 0.000 2.305 278 L HA 0.424 4.760 4.340 -0.007 0.000 0.284 278 L C -1.100 175.685 176.870 -0.141 0.000 1.013 278 L CA -0.242 54.492 54.840 -0.175 0.000 0.819 278 L CB 1.120 43.087 42.059 -0.155 0.000 1.227 278 L HN 0.431 nan 8.230 nan 0.000 0.417 279 L N 6.029 127.147 121.223 -0.175 0.000 2.307 279 L HA 0.569 4.905 4.340 -0.007 0.000 0.284 279 L C 0.270 177.067 176.870 -0.121 0.000 1.023 279 L CA -0.698 54.060 54.840 -0.138 0.000 0.810 279 L CB 1.667 43.631 42.059 -0.158 0.000 1.231 279 L HN 0.757 nan 8.230 nan 0.000 0.423 280 M N 2.002 121.542 119.600 -0.101 0.000 2.513 280 M HA 0.512 4.988 4.480 -0.007 0.000 0.291 280 M C 0.658 176.890 176.300 -0.114 0.000 1.190 280 M CA -0.312 54.933 55.300 -0.091 0.000 0.960 280 M CB 1.538 34.104 32.600 -0.056 0.000 1.517 280 M HN 0.512 nan 8.290 nan 0.000 0.499 281 L N 0.390 121.536 121.223 -0.127 0.000 3.782 281 L HA -0.358 3.977 4.340 -0.007 0.000 0.053 281 L C 0.391 176.995 176.870 -0.444 0.000 4.256 281 L CA 3.038 57.677 54.840 -0.336 0.000 0.725 281 L CB -1.833 40.054 42.059 -0.286 0.000 3.466 281 L HN 1.197 nan 8.230 nan 0.000 0.901 282 D N 0.326 120.509 120.400 -0.363 0.000 2.689 282 D HA -0.115 4.520 4.640 -0.007 0.000 0.237 282 D C -0.338 175.412 176.300 -0.916 0.000 1.148 282 D CA 1.390 55.121 54.000 -0.447 0.000 0.656 282 D CB -0.777 39.839 40.800 -0.306 0.000 1.050 282 D HN 0.709 nan 8.370 nan 0.000 0.426 283 D N -0.872 119.039 120.400 -0.815 0.000 2.752 283 D HA 0.227 4.863 4.640 -0.007 0.000 0.313 283 D C -0.378 175.659 176.300 -0.438 0.000 1.225 283 D CA -0.424 53.112 54.000 -0.773 0.000 0.976 283 D CB 0.812 41.179 40.800 -0.721 0.000 1.443 283 D HN 0.292 nan 8.370 nan 0.000 0.515 284 Q N 0.051 119.715 119.800 -0.227 0.000 2.395 284 Q HA 0.101 4.436 4.340 -0.007 0.000 0.271 284 Q C 0.949 176.837 176.000 -0.187 0.000 1.026 284 Q CA 0.010 55.795 55.803 -0.030 0.000 0.900 284 Q CB 0.926 29.720 28.738 0.093 0.000 1.266 284 Q HN 0.419 nan 8.270 nan 0.000 0.430 285 R N 2.249 122.599 120.500 -0.250 0.000 2.235 285 R HA -0.047 4.289 4.340 -0.007 0.000 0.213 285 R C 1.293 177.430 176.300 -0.271 0.000 1.059 285 R CA 1.014 56.936 56.100 -0.297 0.000 0.997 285 R CB -0.369 29.702 30.300 -0.382 0.000 0.884 285 R HN 0.717 nan 8.270 nan 0.000 0.462 286 L N 0.976 122.029 121.223 -0.284 0.000 2.633 286 L HA -0.011 4.325 4.340 -0.007 0.000 0.235 286 L C 1.556 178.377 176.870 -0.081 0.000 1.163 286 L CA 0.596 55.330 54.840 -0.177 0.000 0.859 286 L CB -0.118 41.861 42.059 -0.132 0.000 0.973 286 L HN 0.283 nan 8.230 nan 0.000 0.451 287 L N -0.637 120.526 121.223 -0.101 0.000 2.592 287 L HA 0.120 4.456 4.340 -0.007 0.000 0.227 287 L C 0.492 177.421 176.870 0.098 0.000 1.127 287 L CA 0.015 54.846 54.840 -0.015 0.000 0.884 287 L CB 0.147 42.042 42.059 -0.274 0.000 1.065 287 L HN 0.174 nan 8.230 nan 0.000 0.457 288 L N 0.553 121.789 121.223 0.020 0.000 2.344 288 L HA 0.326 4.661 4.340 -0.007 0.000 0.272 288 L C -1.366 175.550 176.870 0.077 0.000 1.035 288 L CA -1.485 53.395 54.840 0.066 0.000 0.807 288 L CB 1.454 43.515 42.059 0.003 0.000 1.237 288 L HN -0.209 nan 8.230 nan 0.000 0.442 289 P HA -0.061 nan 4.420 nan 0.000 0.249 289 P C 0.913 178.337 177.300 0.206 0.000 1.229 289 P CA 0.557 63.754 63.100 0.162 0.000 0.788 289 P CB 0.174 31.975 31.700 0.168 0.000 1.072 290 H N -0.034 119.112 119.070 0.127 0.000 2.265 290 H HA -0.183 4.368 4.556 -0.008 0.000 0.293 290 H C 1.505 176.906 175.328 0.122 0.000 1.089 290 H CA 2.257 58.375 56.048 0.117 0.000 1.244 290 H CB -0.990 28.839 29.762 0.111 0.000 1.355 290 H HN 0.020 nan 8.280 nan 0.000 0.485 291 W N 0.558 121.765 121.300 -0.156 0.000 2.342 291 W HA -0.148 4.508 4.660 -0.007 0.000 0.297 291 W C 2.914 179.289 176.519 -0.239 0.000 1.213 291 W CA 2.264 59.470 57.345 -0.230 0.000 1.251 291 W CB -0.828 28.554 29.460 -0.130 0.000 1.136 291 W HN 0.406 nan 8.180 nan 0.000 0.526 292 A N 0.049 122.887 122.820 0.030 0.000 1.877 292 A HA -0.219 4.096 4.320 -0.007 0.000 0.216 292 A C 1.965 179.352 177.584 -0.329 0.000 1.186 292 A CA 1.945 53.867 52.037 -0.192 0.000 0.620 292 A CB -0.664 18.267 19.000 -0.114 0.000 0.822 292 A HN 0.296 nan 8.150 nan 0.000 0.443 293 K N -0.418 119.966 120.400 -0.026 0.000 2.032 293 K HA -0.095 4.220 4.320 -0.007 0.000 0.209 293 K C 1.895 178.453 176.600 -0.069 0.000 1.048 293 K CA 1.525 57.885 56.287 0.120 0.000 0.927 293 K CB -0.466 32.128 32.500 0.156 0.000 0.712 293 K HN 0.302 nan 8.250 nan 0.000 0.441 294 V N 1.072 120.840 119.914 -0.244 0.000 2.343 294 V HA -0.223 3.892 4.120 -0.007 0.000 0.247 294 V C 2.263 178.228 176.094 -0.215 0.000 1.051 294 V CA 1.589 63.723 62.300 -0.277 0.000 1.036 294 V CB -0.328 31.200 31.823 -0.492 0.000 0.654 294 V HN 0.096 nan 8.190 nan 0.000 0.451 295 V N -0.468 119.305 119.914 -0.234 0.000 2.331 295 V HA -0.096 4.019 4.120 -0.007 0.000 0.242 295 V C 2.141 178.127 176.094 -0.181 0.000 1.034 295 V CA 1.478 63.667 62.300 -0.184 0.000 1.027 295 V CB -0.459 31.272 31.823 -0.154 0.000 0.667 295 V HN 0.413 nan 8.190 nan 0.000 0.457 296 L N 0.996 122.037 121.223 -0.303 0.000 2.376 296 L HA -0.069 4.266 4.340 -0.007 0.000 0.219 296 L C 2.393 179.216 176.870 -0.078 0.000 1.133 296 L CA 1.554 56.201 54.840 -0.320 0.000 0.816 296 L CB -0.956 40.604 42.059 -0.832 0.000 0.933 296 L HN 0.555 nan 8.230 nan 0.000 0.449 297 T N -4.679 109.876 114.554 0.001 0.000 3.148 297 T HA -0.041 4.305 4.350 -0.007 0.000 0.253 297 T C 0.587 175.300 174.700 0.022 0.000 1.134 297 T CA -0.138 62.019 62.100 0.095 0.000 1.051 297 T CB -0.224 68.712 68.868 0.113 0.000 0.959 297 T HN 0.061 nan 8.240 nan 0.000 0.525 298 D N 1.878 122.267 120.400 -0.018 0.000 2.454 298 D HA 0.309 4.944 4.640 -0.007 0.000 0.225 298 D C -1.944 174.339 176.300 -0.027 0.000 1.081 298 D CA -2.545 51.441 54.000 -0.023 0.000 0.864 298 D CB 2.021 42.801 40.800 -0.034 0.000 1.040 298 D HN -0.056 nan 8.370 nan 0.000 0.517 299 P HA -0.175 nan 4.420 nan 0.000 0.216 299 P C 1.067 178.329 177.300 -0.064 0.000 1.154 299 P CA 1.048 64.122 63.100 -0.042 0.000 0.865 299 P CB 0.337 32.016 31.700 -0.036 0.000 0.789 300 E N -0.967 119.211 120.200 -0.036 0.000 2.268 300 E HA -0.145 4.200 4.350 -0.007 0.000 0.195 300 E C 1.701 178.328 176.600 0.045 0.000 0.995 300 E CA 1.044 57.437 56.400 -0.012 0.000 0.836 300 E CB -0.259 29.455 29.700 0.023 0.000 0.763 300 E HN 0.143 nan 8.360 nan 0.000 0.491 301 A N 0.635 123.470 122.820 0.025 0.000 1.942 301 A HA 0.284 4.600 4.320 -0.007 0.000 0.209 301 A C 2.312 179.905 177.584 0.015 0.000 1.214 301 A CA 0.787 52.862 52.037 0.063 0.000 0.686 301 A CB -0.423 18.578 19.000 0.000 0.000 0.871 301 A HN 0.318 nan 8.150 nan 0.000 0.460 302 A N 1.578 124.367 122.820 -0.052 0.000 1.948 302 A HA -0.221 4.095 4.320 -0.007 0.000 0.220 302 A C 2.017 179.538 177.584 -0.106 0.000 1.177 302 A CA 2.026 54.015 52.037 -0.079 0.000 0.636 302 A CB -0.668 18.291 19.000 -0.068 0.000 0.815 302 A HN 0.685 nan 8.150 nan 0.000 0.449 303 K N -1.874 118.407 120.400 -0.199 0.000 2.519 303 K HA -0.104 4.212 4.320 -0.007 0.000 0.196 303 K C 0.964 177.320 176.600 -0.408 0.000 1.041 303 K CA 1.542 57.631 56.287 -0.330 0.000 0.954 303 K CB -0.380 31.837 32.500 -0.472 0.000 0.774 303 K HN 0.629 nan 8.250 nan 0.000 0.480 304 Y N 0.599 120.854 120.300 -0.074 0.000 2.444 304 Y HA 0.189 4.734 4.550 -0.008 0.000 0.252 304 Y C 0.420 176.265 175.900 -0.090 0.000 1.091 304 Y CA -0.827 57.218 58.100 -0.092 0.000 1.276 304 Y CB 1.174 39.553 38.460 -0.135 0.000 1.170 304 Y HN -0.214 nan 8.280 nan 0.000 0.517 305 V N 1.254 121.192 119.914 0.040 0.000 2.408 305 V HA -0.003 4.112 4.120 -0.007 0.000 0.267 305 V C 0.705 176.808 176.094 0.014 0.000 1.047 305 V CA -0.023 62.273 62.300 -0.007 0.000 0.937 305 V CB 0.890 32.676 31.823 -0.061 0.000 0.999 305 V HN 0.343 nan 8.190 nan 0.000 0.472 306 H N 3.872 122.896 119.070 -0.076 0.000 2.465 306 H HA 0.412 4.963 4.556 -0.007 0.000 0.289 306 H C 0.741 176.046 175.328 -0.038 0.000 1.022 306 H CA 0.953 56.966 56.048 -0.059 0.000 1.340 306 H CB 0.637 30.346 29.762 -0.089 0.000 1.437 306 H HN 0.753 nan 8.280 nan 0.000 0.539 307 G N -0.683 108.031 108.800 -0.142 0.000 2.608 307 G HA2 0.427 4.382 3.960 -0.007 0.000 0.291 307 G HA3 0.427 4.382 3.960 -0.007 0.000 0.291 307 G C -1.605 173.251 174.900 -0.073 0.000 1.425 307 G CA -0.739 44.272 45.100 -0.149 0.000 0.787 307 G HN 0.133 nan 8.290 nan 0.000 0.484 308 I N 1.339 121.893 120.570 -0.027 0.000 2.355 308 I HA 0.543 4.709 4.170 -0.007 0.000 0.288 308 I C 0.584 176.721 176.117 0.034 0.000 0.999 308 I CA -0.678 60.609 61.300 -0.022 0.000 1.163 308 I CB 1.807 39.790 38.000 -0.027 0.000 1.316 308 I HN 0.605 nan 8.210 nan 0.000 0.454 309 A N 6.950 129.777 122.820 0.010 0.000 2.301 309 A HA 0.743 5.059 4.320 -0.007 0.000 0.298 309 A C -0.252 177.313 177.584 -0.031 0.000 1.185 309 A CA -0.434 51.650 52.037 0.077 0.000 0.830 309 A CB 0.826 19.874 19.000 0.080 0.000 1.112 309 A HN 0.616 nan 8.150 nan 0.000 0.508 310 V N 0.808 120.720 119.914 -0.004 0.000 2.914 310 V HA 0.695 4.810 4.120 -0.007 0.000 0.314 310 V C -0.531 175.601 176.094 0.062 0.000 1.084 310 V CA -0.749 61.517 62.300 -0.057 0.000 0.963 310 V CB 1.354 33.127 31.823 -0.084 0.000 1.025 310 V HN 0.951 nan 8.190 nan 0.000 0.432 311 H N 2.077 121.066 119.070 -0.134 0.000 2.670 311 H HA 0.573 5.124 4.556 -0.007 0.000 0.361 311 H C -1.633 173.781 175.328 0.144 0.000 1.169 311 H CA -0.664 55.317 56.048 -0.113 0.000 1.198 311 H CB 2.521 32.233 29.762 -0.084 0.000 1.700 311 H HN 0.846 nan 8.280 nan 0.000 0.542 312 W N 2.356 123.572 121.300 -0.140 0.000 3.624 312 W HA 0.178 4.834 4.660 -0.008 0.000 0.312 312 W C -2.010 174.447 176.519 -0.103 0.000 1.203 312 W CA -0.705 56.627 57.345 -0.022 0.000 1.225 312 W CB 1.661 31.099 29.460 -0.037 0.000 1.321 312 W HN 0.571 nan 8.180 nan 0.000 0.506 313 Y N 5.854 125.670 120.300 -0.808 0.000 2.594 313 Y HA 0.160 4.706 4.550 -0.007 0.000 0.342 313 Y C 1.327 176.726 175.900 -0.835 0.000 1.010 313 Y CA -0.337 57.387 58.100 -0.625 0.000 1.270 313 Y CB 0.481 38.707 38.460 -0.390 0.000 1.125 313 Y HN 0.309 nan 8.280 nan 0.000 0.513 314 L N 1.121 122.093 121.223 -0.419 0.000 2.197 314 L HA -0.263 4.072 4.340 -0.007 0.000 0.215 314 L C 1.218 178.009 176.870 -0.131 0.000 1.095 314 L CA 1.237 55.933 54.840 -0.241 0.000 0.764 314 L CB -0.084 41.940 42.059 -0.057 0.000 0.897 314 L HN 0.590 nan 8.230 nan 0.000 0.436 315 D N -0.504 119.836 120.400 -0.099 0.000 2.348 315 D HA -0.009 4.627 4.640 -0.007 0.000 0.216 315 D C 0.416 176.413 176.300 -0.505 0.000 0.970 315 D CA 0.873 54.709 54.000 -0.273 0.000 0.889 315 D CB 0.126 40.702 40.800 -0.374 0.000 0.912 315 D HN 0.165 nan 8.370 nan 0.000 0.524 316 F N -0.179 119.658 119.950 -0.187 0.000 2.594 316 F HA 0.392 4.915 4.527 -0.007 0.000 0.335 316 F C 0.137 176.042 175.800 0.175 0.000 1.058 316 F CA -1.323 56.647 58.000 -0.051 0.000 0.981 316 F CB 0.887 39.812 39.000 -0.126 0.000 1.289 316 F HN -0.332 nan 8.300 nan 0.000 0.490 317 L N 1.817 123.347 121.223 0.511 0.000 2.309 317 L HA 0.846 5.182 4.340 -0.007 0.000 0.282 317 L C -0.815 176.399 176.870 0.574 0.000 1.036 317 L CA -0.492 54.640 54.840 0.487 0.000 0.806 317 L CB 0.960 43.192 42.059 0.288 0.000 1.220 317 L HN 0.686 nan 8.230 nan 0.000 0.429 318 A N 5.685 128.737 122.820 0.386 0.000 2.500 318 A HA 0.630 4.945 4.320 -0.007 0.000 0.288 318 A C -2.829 174.694 177.584 -0.102 0.000 1.045 318 A CA -0.913 51.132 52.037 0.013 0.000 0.830 318 A CB 0.759 19.422 19.000 -0.562 0.000 1.337 318 A HN 0.560 nan 8.150 nan 0.000 0.400 319 P HA 0.243 nan 4.420 nan 0.000 0.265 319 P C 0.851 177.999 177.300 -0.254 0.000 1.222 319 P CA 0.528 63.554 63.100 -0.125 0.000 0.767 319 P CB 1.387 33.044 31.700 -0.073 0.000 0.801 320 A N 4.843 127.441 122.820 -0.369 0.000 1.929 320 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 320 A C 2.227 179.376 177.584 -0.726 0.000 1.176 320 A CA 1.430 53.090 52.037 -0.628 0.000 0.628 320 A CB -0.728 17.728 19.000 -0.906 0.000 0.816 320 A HN 0.549 nan 8.150 nan 0.000 0.444 321 K N -0.140 119.897 120.400 -0.606 0.000 2.057 321 K HA -0.083 4.233 4.320 -0.007 0.000 0.207 321 K C 1.988 178.549 176.600 -0.065 0.000 1.049 321 K CA 1.295 57.454 56.287 -0.213 0.000 0.931 321 K CB -0.305 32.217 32.500 0.037 0.000 0.714 321 K HN 0.350 nan 8.250 nan 0.000 0.440 322 A N 0.263 123.034 122.820 -0.083 0.000 2.119 322 A HA -0.077 4.239 4.320 -0.007 0.000 0.217 322 A C 1.910 179.469 177.584 -0.042 0.000 1.153 322 A CA 1.767 53.782 52.037 -0.035 0.000 0.692 322 A CB -0.495 18.485 19.000 -0.034 0.000 0.799 322 A HN 0.648 nan 8.150 nan 0.000 0.458 323 T N -2.475 112.018 114.554 -0.102 0.000 3.252 323 T HA 0.186 4.532 4.350 -0.007 0.000 0.233 323 T C 1.825 176.499 174.700 -0.043 0.000 0.975 323 T CA 0.655 62.699 62.100 -0.094 0.000 1.318 323 T CB -0.693 68.060 68.868 -0.191 0.000 1.014 323 T HN 0.133 nan 8.240 nan 0.000 0.418 324 L N 1.368 122.540 121.223 -0.086 0.000 2.027 324 L HA 0.153 4.489 4.340 -0.007 0.000 0.206 324 L C 3.187 180.181 176.870 0.207 0.000 1.074 324 L CA 1.591 56.456 54.840 0.040 0.000 0.745 324 L CB -1.236 40.830 42.059 0.011 0.000 0.898 324 L HN 0.569 nan 8.230 nan 0.000 0.433 325 G N -0.144 108.787 108.800 0.218 0.000 2.421 325 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.216 325 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.216 325 G C 1.473 176.524 174.900 0.251 0.000 1.171 325 G CA 0.956 46.298 45.100 0.404 0.000 0.775 325 G HN 0.323 nan 8.290 nan 0.000 0.543 326 E N 0.438 120.726 120.200 0.145 0.000 2.110 326 E HA -0.076 4.270 4.350 -0.007 0.000 0.193 326 E C 2.600 179.263 176.600 0.105 0.000 0.988 326 E CA 1.696 58.157 56.400 0.101 0.000 0.804 326 E CB -0.657 29.084 29.700 0.067 0.000 0.745 326 E HN 0.323 nan 8.360 nan 0.000 0.458 327 T N -0.026 114.613 114.554 0.141 0.000 2.788 327 T HA -0.163 4.182 4.350 -0.007 0.000 0.268 327 T C 1.629 176.443 174.700 0.191 0.000 1.044 327 T CA 1.343 63.559 62.100 0.194 0.000 1.139 327 T CB -0.476 68.494 68.868 0.169 0.000 0.867 327 T HN 0.386 nan 8.240 nan 0.000 0.454 328 H N 1.227 120.333 119.070 0.060 0.000 2.389 328 H HA 0.059 4.610 4.556 -0.007 0.000 0.299 328 H C 2.585 177.859 175.328 -0.090 0.000 1.081 328 H CA 1.267 57.277 56.048 -0.063 0.000 1.345 328 H CB -0.007 29.551 29.762 -0.340 0.000 1.393 328 H HN 0.237 nan 8.280 nan 0.000 0.520 329 R N 0.340 120.791 120.500 -0.082 0.000 2.081 329 R HA -0.074 4.261 4.340 -0.007 0.000 0.235 329 R C 2.598 178.760 176.300 -0.230 0.000 1.131 329 R CA 1.208 57.228 56.100 -0.133 0.000 0.960 329 R CB -0.044 30.247 30.300 -0.016 0.000 0.856 329 R HN 0.309 nan 8.270 nan 0.000 0.436 330 L N -0.674 120.401 121.223 -0.246 0.000 2.156 330 L HA -0.002 4.334 4.340 -0.007 0.000 0.208 330 L C 0.245 176.540 176.870 -0.960 0.000 1.095 330 L CA 0.783 55.282 54.840 -0.567 0.000 0.770 330 L CB 0.155 41.880 42.059 -0.556 0.000 0.914 330 L HN 0.091 nan 8.230 nan 0.000 0.439 331 F N -0.640 119.233 119.950 -0.128 0.000 2.710 331 F HA 0.292 4.814 4.527 -0.008 0.000 0.345 331 F C -1.649 174.016 175.800 -0.225 0.000 1.362 331 F CA -1.602 56.319 58.000 -0.133 0.000 1.175 331 F CB 0.435 39.388 39.000 -0.078 0.000 1.561 331 F HN -0.189 nan 8.300 nan 0.000 0.593 332 P HA -0.123 nan 4.420 nan 0.000 0.228 332 P C 0.250 177.444 177.300 -0.177 0.000 1.151 332 P CA 1.264 64.041 63.100 -0.539 0.000 0.770 332 P CB 0.420 31.829 31.700 -0.485 0.000 0.786 333 N N -0.684 117.987 118.700 -0.048 0.000 2.214 333 N HA 0.062 4.797 4.740 -0.007 0.000 0.214 333 N C -0.169 175.349 175.510 0.013 0.000 1.132 333 N CA 0.353 53.406 53.050 0.007 0.000 0.856 333 N CB 0.528 39.019 38.487 0.007 0.000 1.020 333 N HN 0.061 nan 8.380 nan 0.000 0.509 334 T N 2.350 116.920 114.554 0.027 0.000 2.809 334 T HA 0.308 4.653 4.350 -0.007 0.000 0.296 334 T C 0.481 175.186 174.700 0.008 0.000 1.015 334 T CA -0.733 61.355 62.100 -0.020 0.000 0.954 334 T CB 1.022 69.875 68.868 -0.025 0.000 0.950 334 T HN 0.106 nan 8.240 nan 0.000 0.450 335 M N 3.547 123.116 119.600 -0.052 0.000 2.252 335 M HA 0.384 4.859 4.480 -0.007 0.000 0.333 335 M C -0.994 175.353 176.300 0.078 0.000 1.111 335 M CA 0.364 55.682 55.300 0.031 0.000 1.140 335 M CB -0.239 32.358 32.600 -0.005 0.000 1.538 335 M HN 0.370 nan 8.290 nan 0.000 0.448 336 L N 3.811 125.123 121.223 0.148 0.000 2.307 336 L HA 0.677 5.013 4.340 -0.007 0.000 0.284 336 L C -1.165 175.839 176.870 0.223 0.000 1.023 336 L CA -0.325 54.607 54.840 0.154 0.000 0.810 336 L CB 1.218 43.365 42.059 0.148 0.000 1.231 336 L HN 0.835 nan 8.230 nan 0.000 0.423 337 F N 2.677 122.646 119.950 0.031 0.000 2.557 337 F HA 0.659 5.182 4.527 -0.008 0.000 0.316 337 F C -0.263 175.527 175.800 -0.016 0.000 1.141 337 F CA -0.721 57.301 58.000 0.036 0.000 0.922 337 F CB 1.512 40.581 39.000 0.115 0.000 1.194 337 F HN 0.429 nan 8.300 nan 0.000 0.443 338 A N 3.697 126.133 122.820 -0.640 0.000 2.343 338 A HA 0.423 4.738 4.320 -0.007 0.000 0.305 338 A C 0.637 177.758 177.584 -0.770 0.000 1.308 338 A CA 0.263 51.951 52.037 -0.582 0.000 0.949 338 A CB -0.243 18.371 19.000 -0.644 0.000 1.148 338 A HN 0.961 nan 8.150 nan 0.000 0.545 339 S N 1.261 116.793 115.700 -0.279 0.000 2.548 339 S HA 0.188 4.654 4.470 -0.007 0.000 0.215 339 S C 0.341 174.751 174.600 -0.317 0.000 0.976 339 S CA 0.399 58.562 58.200 -0.063 0.000 0.908 339 S CB 0.044 63.388 63.200 0.240 0.000 0.781 339 S HN 0.805 nan 8.310 nan 0.000 0.519 340 E N -0.357 119.484 120.200 -0.598 0.000 2.481 340 E HA 0.573 4.918 4.350 -0.007 0.000 0.301 340 E C -1.891 174.201 176.600 -0.846 0.000 0.948 340 E CA -0.435 55.467 56.400 -0.830 0.000 0.804 340 E CB 1.623 30.480 29.700 -1.405 0.000 1.265 340 E HN 0.311 nan 8.360 nan 0.000 0.406 341 A N 2.288 124.619 122.820 -0.815 0.000 2.475 341 A HA 0.918 5.233 4.320 -0.007 0.000 0.301 341 A C -0.888 176.393 177.584 -0.504 0.000 1.059 341 A CA -0.389 51.171 52.037 -0.796 0.000 0.710 341 A CB 1.059 19.273 19.000 -1.309 0.000 1.288 341 A HN 0.924 nan 8.150 nan 0.000 0.408 342 C N -0.481 118.563 119.300 -0.427 0.000 3.312 342 C HA 0.888 5.343 4.460 -0.007 0.000 0.332 342 C C -1.029 173.919 174.990 -0.071 0.000 1.340 342 C CA -0.642 58.285 59.018 -0.152 0.000 1.265 342 C CB 0.735 28.376 27.740 -0.166 0.000 1.563 342 C HN 1.760 nan 8.230 nan 0.000 0.471 343 V N 0.609 120.567 119.914 0.074 0.000 3.147 343 V HA 0.906 5.022 4.120 -0.007 0.000 0.306 343 V C 0.608 176.714 176.094 0.020 0.000 1.209 343 V CA 1.063 63.403 62.300 0.067 0.000 1.023 343 V CB 1.911 33.815 31.823 0.135 0.000 1.059 343 V HN 2.800 nan 8.190 nan 0.000 0.435 344 G N 2.723 111.510 108.800 -0.021 0.000 2.148 344 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.203 344 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.203 344 G C 0.796 175.692 174.900 -0.007 0.000 0.993 344 G CA 0.961 46.018 45.100 -0.071 0.000 0.661 344 G HN 1.860 nan 8.290 nan 0.000 0.518 345 S N -0.320 115.452 115.700 0.120 0.000 2.515 345 S HA 0.158 4.624 4.470 -0.007 0.000 0.231 345 S C 1.011 175.670 174.600 0.098 0.000 0.987 345 S CA 0.802 59.181 58.200 0.297 0.000 0.936 345 S CB 0.003 63.549 63.200 0.577 0.000 0.766 345 S HN 0.563 nan 8.310 nan 0.000 0.528 346 K N 2.144 122.409 120.400 -0.224 0.000 2.405 346 K HA -0.019 4.297 4.320 -0.007 0.000 0.273 346 K C 0.864 177.153 176.600 -0.518 0.000 1.116 346 K CA 0.172 56.084 56.287 -0.626 0.000 1.155 346 K CB -0.079 31.595 32.500 -1.378 0.000 0.858 346 K HN 0.509 nan 8.250 nan 0.000 0.477 347 F N 3.123 123.000 119.950 -0.122 0.000 2.184 347 F HA -0.232 4.291 4.527 -0.007 0.000 0.301 347 F C 1.353 177.214 175.800 0.102 0.000 1.076 347 F CA 0.817 58.850 58.000 0.055 0.000 1.295 347 F CB -0.600 38.500 39.000 0.167 0.000 1.026 347 F HN 0.611 nan 8.300 nan 0.000 0.494 348 W N 1.054 121.966 121.300 -0.646 0.000 3.003 348 W HA 0.365 5.020 4.660 -0.008 0.000 0.257 348 W C -0.070 176.367 176.519 -0.137 0.000 1.308 348 W CA -0.354 56.785 57.345 -0.344 0.000 1.529 348 W CB -1.237 27.880 29.460 -0.572 0.000 1.115 348 W HN 0.146 nan 8.180 nan 0.000 0.659 349 E N 1.855 121.802 120.200 -0.421 0.000 2.204 349 E HA 0.163 4.509 4.350 -0.007 0.000 0.276 349 E C -0.485 176.049 176.600 -0.111 0.000 0.974 349 E CA -0.707 55.523 56.400 -0.282 0.000 0.815 349 E CB 1.322 30.692 29.700 -0.550 0.000 1.119 349 E HN -0.160 nan 8.360 nan 0.000 0.393 350 Q N 0.711 120.494 119.800 -0.028 0.000 2.395 350 Q HA 0.025 4.360 4.340 -0.007 0.000 0.271 350 Q C 0.804 176.781 176.000 -0.039 0.000 1.026 350 Q CA 0.270 56.076 55.803 0.005 0.000 0.900 350 Q CB 0.557 29.321 28.738 0.044 0.000 1.266 350 Q HN 0.430 nan 8.270 nan 0.000 0.430 351 S N 0.207 115.906 115.700 -0.002 0.000 2.368 351 S HA -0.042 4.424 4.470 -0.007 0.000 0.225 351 S C 0.554 175.115 174.600 -0.064 0.000 1.030 351 S CA 0.724 58.919 58.200 -0.009 0.000 0.999 351 S CB 0.303 63.524 63.200 0.034 0.000 0.844 351 S HN 0.438 nan 8.310 nan 0.000 0.459 352 V N 2.129 121.998 119.914 -0.075 0.000 2.409 352 V HA 0.421 4.536 4.120 -0.007 0.000 0.291 352 V C -0.166 175.792 176.094 -0.226 0.000 1.020 352 V CA -0.580 61.641 62.300 -0.131 0.000 0.848 352 V CB 1.533 33.298 31.823 -0.098 0.000 0.990 352 V HN 0.171 nan 8.190 nan 0.000 0.430 353 R N 4.858 125.136 120.500 -0.369 0.000 2.363 353 R HA 0.463 4.799 4.340 -0.007 0.000 0.297 353 R C -0.935 174.970 176.300 -0.658 0.000 1.208 353 R CA -0.602 55.015 56.100 -0.804 0.000 1.121 353 R CB 1.209 30.956 30.300 -0.921 0.000 1.124 353 R HN 0.625 nan 8.270 nan 0.000 0.561 354 L N 2.465 123.403 121.223 -0.475 0.000 2.597 354 L HA 0.058 4.394 4.340 -0.007 0.000 0.271 354 L C 1.268 178.115 176.870 -0.039 0.000 1.157 354 L CA 0.754 55.406 54.840 -0.314 0.000 0.928 354 L CB 0.468 42.097 42.059 -0.716 0.000 1.216 354 L HN 1.005 nan 8.230 nan 0.000 0.481 355 G N 1.981 110.780 108.800 -0.001 0.000 2.159 355 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.227 355 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.227 355 G C 0.366 175.363 174.900 0.161 0.000 0.986 355 G CA 0.111 45.300 45.100 0.149 0.000 0.651 355 G HN 0.628 nan 8.290 nan 0.000 0.523 356 S N 0.211 115.917 115.700 0.011 0.000 2.466 356 S HA 0.227 4.692 4.470 -0.007 0.000 0.286 356 S C 1.217 175.878 174.600 0.103 0.000 1.221 356 S CA 0.503 58.720 58.200 0.029 0.000 1.091 356 S CB -0.159 62.957 63.200 -0.141 0.000 0.956 356 S HN 0.482 nan 8.310 nan 0.000 0.501 357 W N 4.843 126.140 121.300 -0.006 0.000 2.436 357 W HA -0.087 4.568 4.660 -0.007 0.000 0.284 357 W C 0.604 177.084 176.519 -0.064 0.000 1.225 357 W CA 1.131 58.474 57.345 -0.003 0.000 1.271 357 W CB -0.221 29.235 29.460 -0.005 0.000 1.114 357 W HN 0.739 nan 8.180 nan 0.000 0.559 358 D N 0.012 120.429 120.400 0.029 0.000 2.104 358 D HA -0.192 4.444 4.640 -0.007 0.000 0.194 358 D C 2.246 178.463 176.300 -0.139 0.000 0.994 358 D CA 1.817 55.791 54.000 -0.044 0.000 0.830 358 D CB -0.429 40.384 40.800 0.021 0.000 0.959 358 D HN 0.114 nan 8.370 nan 0.000 0.452 359 R N 0.068 120.489 120.500 -0.131 0.000 2.120 359 R HA -0.016 4.320 4.340 -0.007 0.000 0.234 359 R C 2.327 178.498 176.300 -0.215 0.000 1.123 359 R CA 1.160 57.188 56.100 -0.119 0.000 0.975 359 R CB -0.433 29.792 30.300 -0.125 0.000 0.866 359 R HN 0.200 nan 8.270 nan 0.000 0.446 360 G N 0.947 109.481 108.800 -0.443 0.000 2.404 360 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.215 360 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.215 360 G C 1.451 175.689 174.900 -1.103 0.000 1.174 360 G CA 0.431 45.055 45.100 -0.794 0.000 0.780 360 G HN 0.132 nan 8.290 nan 0.000 0.537 361 M N 0.194 119.187 119.600 -1.012 0.000 2.213 361 M HA -0.105 4.371 4.480 -0.007 0.000 0.263 361 M C 2.731 178.954 176.300 -0.128 0.000 1.062 361 M CA 1.231 56.214 55.300 -0.529 0.000 1.105 361 M CB -0.367 32.078 32.600 -0.257 0.000 1.385 361 M HN 0.306 nan 8.290 nan 0.000 0.417 362 Q N -0.771 118.997 119.800 -0.052 0.000 2.119 362 Q HA -0.174 4.162 4.340 -0.007 0.000 0.201 362 Q C 1.812 177.908 176.000 0.160 0.000 0.972 362 Q CA 1.394 57.265 55.803 0.113 0.000 0.847 362 Q CB -0.163 28.645 28.738 0.118 0.000 0.903 362 Q HN 0.485 nan 8.270 nan 0.000 0.433 363 Y N 0.988 121.241 120.300 -0.078 0.000 2.109 363 Y HA -0.229 4.316 4.550 -0.007 0.000 0.285 363 Y C 2.921 178.642 175.900 -0.298 0.000 1.131 363 Y CA 1.540 59.575 58.100 -0.108 0.000 1.121 363 Y CB -0.603 37.821 38.460 -0.061 0.000 0.987 363 Y HN 0.163 nan 8.280 nan 0.000 0.495 364 S N -1.183 114.551 115.700 0.057 0.000 2.382 364 S HA -0.270 4.196 4.470 -0.007 0.000 0.228 364 S C 1.978 176.604 174.600 0.042 0.000 1.027 364 S CA 1.563 59.834 58.200 0.118 0.000 0.991 364 S CB -1.027 62.497 63.200 0.539 0.000 0.823 364 S HN 0.658 nan 8.310 nan 0.000 0.469 365 H N 0.921 119.989 119.070 -0.004 0.000 2.321 365 H HA -0.056 4.495 4.556 -0.007 0.000 0.300 365 H C 2.482 177.794 175.328 -0.028 0.000 1.087 365 H CA 1.489 57.550 56.048 0.022 0.000 1.319 365 H CB -0.288 29.506 29.762 0.055 0.000 1.379 365 H HN 0.554 nan 8.280 nan 0.000 0.501 366 S N 0.154 115.781 115.700 -0.121 0.000 2.368 366 S HA -0.115 4.350 4.470 -0.007 0.000 0.225 366 S C 2.292 176.738 174.600 -0.256 0.000 1.030 366 S CA 1.278 59.417 58.200 -0.103 0.000 0.999 366 S CB -0.355 62.939 63.200 0.157 0.000 0.844 366 S HN 0.442 nan 8.310 nan 0.000 0.459 367 I N 1.086 121.217 120.570 -0.731 0.000 2.226 367 I HA -0.171 3.994 4.170 -0.007 0.000 0.245 367 I C 2.214 178.016 176.117 -0.526 0.000 1.100 367 I CA 1.306 61.983 61.300 -1.038 0.000 1.374 367 I CB -0.370 36.628 38.000 -1.669 0.000 1.057 367 I HN 0.346 nan 8.210 nan 0.000 0.413 368 I N 0.223 120.584 120.570 -0.348 0.000 2.179 368 I HA -0.272 3.893 4.170 -0.007 0.000 0.242 368 I C 2.554 178.639 176.117 -0.054 0.000 1.088 368 I CA 1.571 62.825 61.300 -0.078 0.000 1.357 368 I CB -0.626 37.437 38.000 0.105 0.000 1.051 368 I HN 0.227 nan 8.210 nan 0.000 0.409 369 T N 0.683 115.186 114.554 -0.084 0.000 2.720 369 T HA -0.167 4.179 4.350 -0.007 0.000 0.268 369 T C 1.756 176.509 174.700 0.088 0.000 1.037 369 T CA 1.418 63.521 62.100 0.005 0.000 1.144 369 T CB -0.380 68.424 68.868 -0.106 0.000 0.864 369 T HN 0.336 nan 8.240 nan 0.000 0.444 370 N N 1.120 119.832 118.700 0.020 0.000 2.043 370 N HA -0.026 4.709 4.740 -0.007 0.000 0.193 370 N C 1.967 177.486 175.510 0.015 0.000 1.037 370 N CA 1.102 54.187 53.050 0.058 0.000 0.851 370 N CB -0.391 38.169 38.487 0.122 0.000 1.027 370 N HN 0.336 nan 8.380 nan 0.000 0.422 371 L N 1.140 122.339 121.223 -0.040 0.000 2.083 371 L HA -0.117 4.218 4.340 -0.007 0.000 0.209 371 L C 2.195 178.963 176.870 -0.170 0.000 1.083 371 L CA 0.744 55.548 54.840 -0.060 0.000 0.752 371 L CB -0.333 41.722 42.059 -0.008 0.000 0.899 371 L HN 0.155 nan 8.230 nan 0.000 0.433 372 L N -1.755 119.355 121.223 -0.188 0.000 2.465 372 L HA -0.147 4.188 4.340 -0.007 0.000 0.224 372 L C 0.601 177.021 176.870 -0.751 0.000 1.145 372 L CA 0.660 55.247 54.840 -0.421 0.000 0.834 372 L CB -0.099 41.773 42.059 -0.313 0.000 0.944 372 L HN 0.238 nan 8.230 nan 0.000 0.451 373 Y N -0.897 119.193 120.300 -0.350 0.000 2.722 373 Y HA 0.225 4.771 4.550 -0.007 0.000 0.314 373 Y C 0.472 176.174 175.900 -0.330 0.000 1.008 373 Y CA -0.720 57.142 58.100 -0.395 0.000 1.294 373 Y CB -0.417 37.963 38.460 -0.133 0.000 1.231 373 Y HN 0.155 nan 8.280 nan 0.000 0.558 374 H N -3.052 115.944 119.070 -0.123 0.000 3.641 374 H HA -0.166 4.386 4.556 -0.007 0.000 0.193 374 H C 0.220 175.542 175.328 -0.010 0.000 1.013 374 H CA 0.684 56.657 56.048 -0.126 0.000 1.212 374 H CB -1.627 27.953 29.762 -0.304 0.000 1.089 374 H HN 0.112 nan 8.280 nan 0.000 0.339 375 V N 2.918 122.881 119.914 0.082 0.000 2.585 375 V HA 0.025 4.141 4.120 -0.007 0.000 0.296 375 V C 2.033 178.157 176.094 0.051 0.000 1.035 375 V CA 0.784 63.129 62.300 0.074 0.000 1.084 375 V CB 1.459 33.306 31.823 0.040 0.000 0.953 375 V HN 0.358 nan 8.190 nan 0.000 0.483 376 V N 1.806 121.777 119.914 0.094 0.000 3.650 376 V HA 0.605 4.721 4.120 -0.007 0.000 0.271 376 V C 0.721 176.820 176.094 0.008 0.000 1.281 376 V CA 0.912 63.266 62.300 0.091 0.000 1.120 376 V CB -0.167 31.760 31.823 0.173 0.000 0.856 376 V HN 0.938 nan 8.190 nan 0.000 0.443 377 G N -1.363 107.368 108.800 -0.116 0.000 2.703 377 G HA2 0.469 4.425 3.960 -0.007 0.000 0.294 377 G HA3 0.469 4.425 3.960 -0.007 0.000 0.294 377 G C -2.585 171.877 174.900 -0.731 0.000 1.451 377 G CA -0.682 44.147 45.100 -0.452 0.000 0.869 377 G HN 0.230 nan 8.290 nan 0.000 0.516 378 W N 1.555 122.312 121.300 -0.905 0.000 2.647 378 W HA 0.620 5.275 4.660 -0.007 0.000 0.328 378 W C -0.517 175.731 176.519 -0.451 0.000 1.018 378 W CA -0.370 56.611 57.345 -0.607 0.000 1.245 378 W CB 2.339 31.606 29.460 -0.322 0.000 1.356 378 W HN 0.509 nan 8.180 nan 0.000 0.443 379 T N 4.292 118.495 114.554 -0.585 0.000 2.786 379 T HA 0.135 4.481 4.350 -0.007 0.000 0.283 379 T C -0.567 173.867 174.700 -0.442 0.000 0.992 379 T CA -0.492 61.397 62.100 -0.352 0.000 0.954 379 T CB 1.323 70.084 68.868 -0.178 0.000 0.934 379 T HN 0.309 nan 8.240 nan 0.000 0.440 380 D N 1.154 121.435 120.400 -0.197 0.000 2.371 380 D HA 0.180 4.816 4.640 -0.007 0.000 0.242 380 D C 0.313 176.635 176.300 0.038 0.000 1.218 380 D CA -0.541 53.412 54.000 -0.079 0.000 0.945 380 D CB 0.865 41.803 40.800 0.230 0.000 1.137 380 D HN 0.559 nan 8.370 nan 0.000 0.464 381 W N 0.917 122.094 121.300 -0.205 0.000 1.648 381 W HA 0.116 4.772 4.660 -0.007 0.000 0.636 381 W C 0.350 176.751 176.519 -0.197 0.000 1.514 381 W CA -0.771 56.435 57.345 -0.232 0.000 1.535 381 W CB 0.079 29.355 29.460 -0.306 0.000 3.325 381 W HN 0.223 nan 8.180 nan 0.000 0.781 382 N N 2.689 120.973 118.700 -0.694 0.000 2.217 382 N HA -0.143 4.592 4.740 -0.007 0.000 0.268 382 N C 0.824 176.171 175.510 -0.272 0.000 1.290 382 N CA 0.715 53.327 53.050 -0.730 0.000 0.831 382 N CB 0.668 38.522 38.487 -1.056 0.000 1.057 382 N HN 0.351 nan 8.380 nan 0.000 0.481 383 L N 1.057 122.181 121.223 -0.165 0.000 2.201 383 L HA -0.070 4.266 4.340 -0.007 0.000 0.212 383 L C 1.036 177.971 176.870 0.108 0.000 1.105 383 L CA 0.878 55.707 54.840 -0.019 0.000 0.775 383 L CB -0.105 41.933 42.059 -0.034 0.000 0.913 383 L HN 0.613 nan 8.230 nan 0.000 0.440 384 A N -0.763 122.036 122.820 -0.035 0.000 2.604 384 A HA 0.755 5.071 4.320 -0.007 0.000 0.295 384 A C -1.270 176.251 177.584 -0.105 0.000 1.067 384 A CA -0.459 51.559 52.037 -0.032 0.000 0.683 384 A CB 1.488 20.477 19.000 -0.018 0.000 1.281 384 A HN -0.018 nan 8.150 nan 0.000 0.407 385 L N 0.930 122.110 121.223 -0.071 0.000 2.409 385 L HA 0.461 4.796 4.340 -0.007 0.000 0.255 385 L C -0.229 176.636 176.870 -0.008 0.000 1.027 385 L CA -1.199 53.608 54.840 -0.055 0.000 0.834 385 L CB 2.460 44.471 42.059 -0.079 0.000 1.426 385 L HN 1.016 nan 8.230 nan 0.000 0.411 386 N N -0.097 118.613 118.700 0.017 0.000 2.379 386 N HA 0.302 5.038 4.740 -0.007 0.000 0.260 386 N C -2.384 173.143 175.510 0.030 0.000 1.254 386 N CA -1.549 51.520 53.050 0.031 0.000 0.958 386 N CB -0.108 38.403 38.487 0.040 0.000 1.208 386 N HN 0.172 nan 8.380 nan 0.000 0.532 387 P HA -0.093 nan 4.420 nan 0.000 0.223 387 P C -0.081 177.226 177.300 0.011 0.000 1.144 387 P CA 1.357 64.469 63.100 0.020 0.000 0.783 387 P CB 0.127 31.853 31.700 0.043 0.000 0.771 388 E N -1.976 118.242 120.200 0.030 0.000 2.474 388 E HA 0.304 4.649 4.350 -0.007 0.000 0.195 388 E C 1.224 177.849 176.600 0.041 0.000 1.039 388 E CA 0.399 56.821 56.400 0.036 0.000 0.881 388 E CB -0.535 29.193 29.700 0.047 0.000 0.970 388 E HN 0.061 nan 8.360 nan 0.000 0.486 389 G N -0.027 108.794 108.800 0.036 0.000 2.149 389 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.235 389 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.235 389 G C 0.434 175.416 174.900 0.136 0.000 1.018 389 G CA -0.069 45.064 45.100 0.055 0.000 0.728 389 G HN 0.547 nan 8.290 nan 0.000 0.508 390 G N -0.742 108.122 108.800 0.108 0.000 3.211 390 G HA2 0.884 4.840 3.960 -0.007 0.000 0.262 390 G HA3 0.884 4.840 3.960 -0.007 0.000 0.262 390 G C -2.891 172.079 174.900 0.117 0.000 1.352 390 G CA -0.738 44.437 45.100 0.126 0.000 1.004 390 G HN 0.237 nan 8.290 nan 0.000 0.559 391 P HA 0.173 nan 4.420 nan 0.000 0.279 391 P C -1.183 176.137 177.300 0.034 0.000 1.239 391 P CA -0.254 62.892 63.100 0.076 0.000 0.789 391 P CB 1.487 33.231 31.700 0.073 0.000 0.933 392 N N 3.107 121.766 118.700 -0.068 0.000 2.454 392 N HA 0.076 4.812 4.740 -0.007 0.000 0.291 392 N C 0.872 176.341 175.510 -0.068 0.000 1.079 392 N CA -0.657 52.230 53.050 -0.271 0.000 0.893 392 N CB 1.186 39.318 38.487 -0.593 0.000 1.512 392 N HN 0.534 nan 8.380 nan 0.000 0.497 393 W N 4.256 125.489 121.300 -0.113 0.000 2.699 393 W HA 0.095 4.751 4.660 -0.008 0.000 0.249 393 W C -0.358 176.158 176.519 -0.007 0.000 1.280 393 W CA 0.136 57.457 57.345 -0.039 0.000 1.345 393 W CB -0.552 28.894 29.460 -0.022 0.000 1.128 393 W HN 0.206 nan 8.180 nan 0.000 0.642 394 V N 0.805 120.345 119.914 -0.622 0.000 2.743 394 V HA 0.270 4.386 4.120 -0.007 0.000 0.237 394 V C 0.557 176.518 176.094 -0.223 0.000 1.113 394 V CA 0.972 62.923 62.300 -0.582 0.000 1.141 394 V CB -0.273 31.172 31.823 -0.629 0.000 0.873 394 V HN 0.051 nan 8.190 nan 0.000 0.486 395 R N 0.363 120.794 120.500 -0.116 0.000 3.329 395 R HA 0.180 4.516 4.340 -0.007 0.000 0.251 395 R C -1.899 174.482 176.300 0.135 0.000 1.023 395 R CA -0.559 55.545 56.100 0.007 0.000 1.009 395 R CB 0.920 31.228 30.300 0.013 0.000 1.250 395 R HN 0.306 nan 8.270 nan 0.000 0.518 396 N N 4.243 123.022 118.700 0.131 0.000 2.514 396 N HA 0.271 5.007 4.740 -0.007 0.000 0.277 396 N C 0.042 175.758 175.510 0.343 0.000 1.126 396 N CA 0.107 53.260 53.050 0.172 0.000 0.978 396 N CB 0.472 39.017 38.487 0.097 0.000 1.106 396 N HN 0.593 nan 8.380 nan 0.000 0.461 397 F N -1.720 118.306 119.950 0.128 0.000 3.064 397 F HA 0.250 4.773 4.527 -0.007 0.000 0.384 397 F C -0.243 175.651 175.800 0.156 0.000 1.083 397 F CA -0.699 57.384 58.000 0.137 0.000 1.037 397 F CB 0.013 39.114 39.000 0.168 0.000 1.322 397 F HN 0.161 nan 8.300 nan 0.000 0.535 398 V N -1.509 118.182 119.914 -0.372 0.000 3.046 398 V HA 0.638 4.754 4.120 -0.007 0.000 0.316 398 V C -0.936 175.078 176.094 -0.132 0.000 1.104 398 V CA -0.614 61.536 62.300 -0.250 0.000 1.006 398 V CB 1.982 33.590 31.823 -0.358 0.000 1.058 398 V HN 0.099 nan 8.190 nan 0.000 0.440 399 D N 0.200 120.543 120.400 -0.094 0.000 2.478 399 D HA 0.674 5.309 4.640 -0.007 0.000 0.263 399 D C -0.657 175.588 176.300 -0.092 0.000 1.153 399 D CA 0.008 53.953 54.000 -0.092 0.000 1.038 399 D CB 2.149 42.891 40.800 -0.096 0.000 1.120 399 D HN 0.878 nan 8.370 nan 0.000 0.564 400 S N -0.928 114.721 115.700 -0.084 0.000 2.533 400 S HA 0.418 4.884 4.470 -0.007 0.000 0.271 400 S C -2.298 172.293 174.600 -0.016 0.000 1.143 400 S CA -1.166 57.001 58.200 -0.054 0.000 0.891 400 S CB 1.749 64.893 63.200 -0.093 0.000 1.105 400 S HN 0.088 nan 8.310 nan 0.000 0.468 401 P HA 0.100 nan 4.420 nan 0.000 0.219 401 P C -0.341 177.021 177.300 0.103 0.000 1.146 401 P CA 1.154 64.321 63.100 0.111 0.000 0.808 401 P CB 0.081 31.960 31.700 0.297 0.000 0.779 402 I N -0.415 120.206 120.570 0.085 0.000 2.466 402 I HA 0.240 4.406 4.170 -0.007 0.000 0.289 402 I C -0.576 175.560 176.117 0.032 0.000 1.026 402 I CA -0.950 60.359 61.300 0.015 0.000 1.078 402 I CB 2.244 40.176 38.000 -0.114 0.000 1.249 402 I HN -0.296 nan 8.210 nan 0.000 0.429 403 I N 7.024 127.641 120.570 0.080 0.000 2.362 403 I HA 0.343 4.509 4.170 -0.007 0.000 0.289 403 I C 0.004 176.176 176.117 0.091 0.000 0.994 403 I CA -0.756 60.595 61.300 0.084 0.000 1.158 403 I CB 1.780 39.846 38.000 0.110 0.000 1.315 403 I HN 0.116 nan 8.210 nan 0.000 0.451 404 V N 5.517 125.457 119.914 0.043 0.000 2.439 404 V HA 0.268 4.384 4.120 -0.007 0.000 0.282 404 V C 0.096 176.204 176.094 0.022 0.000 1.039 404 V CA -0.487 61.827 62.300 0.023 0.000 0.913 404 V CB 1.771 33.595 31.823 0.003 0.000 0.983 404 V HN 0.603 nan 8.190 nan 0.000 0.460 405 D N 4.078 124.464 120.400 -0.023 0.000 2.479 405 D HA 0.231 4.867 4.640 -0.007 0.000 0.247 405 D C 0.951 177.259 176.300 0.013 0.000 1.119 405 D CA -0.298 53.717 54.000 0.024 0.000 0.922 405 D CB 1.107 41.933 40.800 0.043 0.000 1.014 405 D HN 0.551 nan 8.370 nan 0.000 0.510 406 I N 2.452 123.038 120.570 0.027 0.000 2.264 406 I HA -0.276 3.890 4.170 -0.007 0.000 0.248 406 I C 1.884 178.017 176.117 0.026 0.000 1.111 406 I CA 1.679 62.994 61.300 0.024 0.000 1.382 406 I CB 0.132 38.147 38.000 0.025 0.000 1.060 406 I HN 0.342 nan 8.210 nan 0.000 0.418 407 T N -2.144 112.431 114.554 0.036 0.000 3.025 407 T HA -0.130 4.216 4.350 -0.007 0.000 0.270 407 T C 1.400 176.120 174.700 0.033 0.000 1.126 407 T CA 1.043 63.165 62.100 0.036 0.000 1.105 407 T CB -0.282 68.613 68.868 0.046 0.000 0.884 407 T HN 0.479 nan 8.240 nan 0.000 0.522 408 K N 0.290 120.707 120.400 0.028 0.000 2.447 408 K HA 0.175 4.491 4.320 -0.007 0.000 0.205 408 K C 0.031 176.630 176.600 -0.003 0.000 1.059 408 K CA 0.155 56.454 56.287 0.019 0.000 1.065 408 K CB 0.510 33.031 32.500 0.034 0.000 0.885 408 K HN 0.144 nan 8.250 nan 0.000 0.545 409 D N 2.483 122.885 120.400 0.003 0.000 2.701 409 D HA -0.156 4.480 4.640 -0.007 0.000 0.235 409 D C -0.783 175.510 176.300 -0.012 0.000 1.155 409 D CA 1.466 55.472 54.000 0.009 0.000 0.649 409 D CB -0.776 40.033 40.800 0.014 0.000 1.050 409 D HN 0.457 nan 8.370 nan 0.000 0.425 410 T N -1.967 112.548 114.554 -0.064 0.000 2.906 410 T HA 0.754 5.100 4.350 -0.007 0.000 0.295 410 T C -0.328 174.225 174.700 -0.246 0.000 1.075 410 T CA -0.921 61.058 62.100 -0.202 0.000 1.005 410 T CB 1.747 70.434 68.868 -0.303 0.000 1.136 410 T HN 0.420 nan 8.240 nan 0.000 0.498 411 F N -0.706 118.975 119.950 -0.449 0.000 2.601 411 F HA 0.795 5.318 4.527 -0.007 0.000 0.309 411 F C -2.003 173.490 175.800 -0.512 0.000 1.089 411 F CA -1.817 55.897 58.000 -0.477 0.000 0.940 411 F CB 1.113 39.960 39.000 -0.254 0.000 1.273 411 F HN 0.640 nan 8.300 nan 0.000 0.450 412 Y N 1.137 121.487 120.300 0.083 0.000 2.377 412 Y HA 0.532 5.078 4.550 -0.008 0.000 0.339 412 Y C -0.230 175.679 175.900 0.015 0.000 1.011 412 Y CA -1.082 57.016 58.100 -0.003 0.000 1.093 412 Y CB 1.925 40.370 38.460 -0.024 0.000 1.201 412 Y HN 0.444 nan 8.280 nan 0.000 0.455 413 K N 4.036 124.510 120.400 0.122 0.000 2.264 413 K HA 0.223 4.539 4.320 -0.007 0.000 0.277 413 K C -0.371 176.357 176.600 0.212 0.000 1.067 413 K CA -0.657 55.618 56.287 -0.020 0.000 0.900 413 K CB 0.860 33.197 32.500 -0.271 0.000 1.124 413 K HN 0.611 nan 8.250 nan 0.000 0.469 414 Q N 2.150 122.054 119.800 0.174 0.000 2.443 414 Q HA 0.046 4.382 4.340 -0.007 0.000 0.232 414 Q C -1.727 174.485 176.000 0.353 0.000 1.026 414 Q CA -1.509 54.411 55.803 0.195 0.000 0.924 414 Q CB 0.300 29.075 28.738 0.061 0.000 1.256 414 Q HN 0.278 nan 8.270 nan 0.000 0.519 415 P HA -0.139 nan 4.420 nan 0.000 0.218 415 P C 1.283 178.768 177.300 0.309 0.000 1.148 415 P CA 1.519 64.857 63.100 0.398 0.000 0.822 415 P CB 0.113 31.968 31.700 0.259 0.000 0.784 416 M N -2.612 117.015 119.600 0.046 0.000 2.106 416 M HA -0.202 4.273 4.480 -0.007 0.000 0.259 416 M C 1.984 178.306 176.300 0.036 0.000 1.068 416 M CA 1.859 57.054 55.300 -0.174 0.000 1.100 416 M CB -0.890 31.390 32.600 -0.534 0.000 1.351 416 M HN -0.072 nan 8.290 nan 0.000 0.404 417 F N 0.239 120.169 119.950 -0.033 0.000 2.069 417 F HA -0.297 4.226 4.527 -0.007 0.000 0.298 417 F C 1.885 177.600 175.800 -0.142 0.000 1.113 417 F CA 1.802 59.728 58.000 -0.124 0.000 1.214 417 F CB -0.504 38.282 39.000 -0.357 0.000 0.978 417 F HN 0.034 nan 8.300 nan 0.000 0.474 418 Y N -0.785 119.687 120.300 0.288 0.000 2.263 418 Y HA -0.190 4.356 4.550 -0.007 0.000 0.292 418 Y C 2.806 178.825 175.900 0.198 0.000 1.130 418 Y CA 1.768 59.995 58.100 0.212 0.000 1.179 418 Y CB -1.044 37.616 38.460 0.332 0.000 0.998 418 Y HN 0.173 nan 8.280 nan 0.000 0.532 419 H N -0.495 118.730 119.070 0.258 0.000 2.387 419 H HA -0.135 4.417 4.556 -0.007 0.000 0.299 419 H C 2.274 177.761 175.328 0.265 0.000 1.090 419 H CA 1.607 57.779 56.048 0.207 0.000 1.332 419 H CB -0.192 29.586 29.762 0.027 0.000 1.386 419 H HN 0.352 nan 8.280 nan 0.000 0.516 420 L N -0.254 121.122 121.223 0.256 0.000 2.027 420 L HA -0.072 4.263 4.340 -0.007 0.000 0.206 420 L C 2.821 179.727 176.870 0.059 0.000 1.074 420 L CA 1.065 56.017 54.840 0.187 0.000 0.745 420 L CB -0.517 41.671 42.059 0.215 0.000 0.898 420 L HN 0.271 nan 8.230 nan 0.000 0.433 421 G N -1.811 106.899 108.800 -0.151 0.000 2.450 421 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.220 421 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.220 421 G C 1.345 176.086 174.900 -0.265 0.000 1.130 421 G CA 0.463 45.368 45.100 -0.325 0.000 0.760 421 G HN 0.441 nan 8.290 nan 0.000 0.557 422 H N -0.905 118.107 119.070 -0.097 0.000 2.518 422 H HA -0.020 4.532 4.556 -0.007 0.000 0.292 422 H C 1.736 176.869 175.328 -0.325 0.000 1.068 422 H CA 1.150 57.125 56.048 -0.123 0.000 1.275 422 H CB 0.102 29.712 29.762 -0.253 0.000 1.375 422 H HN 0.503 nan 8.280 nan 0.000 0.563 423 F N -0.538 119.328 119.950 -0.139 0.000 2.536 423 F HA -0.057 4.465 4.527 -0.007 0.000 0.278 423 F C 2.789 178.149 175.800 -0.733 0.000 0.945 423 F CA 0.588 58.355 58.000 -0.388 0.000 1.244 423 F CB -0.557 38.084 39.000 -0.600 0.000 1.118 423 F HN -0.016 nan 8.300 nan 0.000 0.725 424 S N 0.612 115.892 115.700 -0.701 0.000 2.383 424 S HA -0.279 4.186 4.470 -0.007 0.000 0.229 424 S C 1.975 176.333 174.600 -0.403 0.000 1.030 424 S CA 1.664 59.499 58.200 -0.609 0.000 1.002 424 S CB -0.643 62.441 63.200 -0.193 0.000 0.829 424 S HN 0.391 nan 8.310 nan 0.000 0.467 425 K N 0.229 120.260 120.400 -0.615 0.000 2.155 425 K HA 0.081 4.397 4.320 -0.007 0.000 0.203 425 K C 0.677 176.704 176.600 -0.955 0.000 1.052 425 K CA 1.048 56.776 56.287 -0.933 0.000 0.948 425 K CB -0.125 31.443 32.500 -1.554 0.000 0.728 425 K HN 0.569 nan 8.250 nan 0.000 0.448 426 F N 0.078 119.883 119.950 -0.242 0.000 2.661 426 F HA 0.314 4.837 4.527 -0.007 0.000 0.306 426 F C 0.156 175.993 175.800 0.062 0.000 1.094 426 F CA -0.450 57.492 58.000 -0.098 0.000 1.254 426 F CB 0.768 39.689 39.000 -0.131 0.000 1.040 426 F HN -0.182 nan 8.300 nan 0.000 0.562 427 I N 3.416 124.038 120.570 0.086 0.000 2.668 427 I HA 0.230 4.396 4.170 -0.007 0.000 0.276 427 I C -2.418 173.771 176.117 0.121 0.000 1.139 427 I CA -1.971 59.434 61.300 0.175 0.000 1.133 427 I CB 0.778 38.965 38.000 0.310 0.000 1.327 427 I HN -0.215 nan 8.210 nan 0.000 0.520 428 P HA 0.038 nan 4.420 nan 0.000 0.272 428 P C -0.136 177.173 177.300 0.015 0.000 1.230 428 P CA -0.194 62.880 63.100 -0.043 0.000 0.788 428 P CB 0.912 32.515 31.700 -0.161 0.000 0.949 429 E N 0.079 120.286 120.200 0.011 0.000 2.481 429 E HA 0.155 4.501 4.350 -0.007 0.000 0.263 429 E C 1.092 177.690 176.600 -0.003 0.000 0.992 429 E CA 0.990 57.388 56.400 -0.003 0.000 0.938 429 E CB -0.600 29.074 29.700 -0.044 0.000 0.933 429 E HN 0.783 nan 8.360 nan 0.000 0.453 430 G N 2.875 111.684 108.800 0.014 0.000 2.213 430 G HA2 -0.272 3.683 3.960 -0.007 0.000 0.236 430 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.236 430 G C 0.234 175.163 174.900 0.047 0.000 0.991 430 G CA 0.153 45.267 45.100 0.023 0.000 0.629 430 G HN 0.602 nan 8.290 nan 0.000 0.517 431 S N 0.278 116.018 115.700 0.066 0.000 2.568 431 S HA 0.456 4.922 4.470 -0.007 0.000 0.282 431 S C 0.183 174.850 174.600 0.112 0.000 1.338 431 S CA 0.475 58.743 58.200 0.113 0.000 1.045 431 S CB 1.542 64.847 63.200 0.174 0.000 0.873 431 S HN 0.671 nan 8.310 nan 0.000 0.516 432 Q N 1.470 121.336 119.800 0.111 0.000 2.340 432 Q HA 0.347 4.682 4.340 -0.007 0.000 0.268 432 Q C -0.568 175.509 176.000 0.128 0.000 1.031 432 Q CA -0.764 55.104 55.803 0.108 0.000 0.804 432 Q CB 1.124 29.909 28.738 0.077 0.000 1.286 432 Q HN 0.592 nan 8.270 nan 0.000 0.448 433 R N 2.724 123.322 120.500 0.164 0.000 2.491 433 R HA 0.308 4.643 4.340 -0.007 0.000 0.283 433 R C -0.472 176.005 176.300 0.295 0.000 1.072 433 R CA 0.086 56.302 56.100 0.193 0.000 1.048 433 R CB 0.419 30.815 30.300 0.160 0.000 0.983 433 R HN 0.532 nan 8.270 nan 0.000 0.450 434 V N 0.895 120.961 119.914 0.253 0.000 3.164 434 V HA 0.743 4.858 4.120 -0.007 0.000 0.313 434 V C 0.341 176.631 176.094 0.327 0.000 1.188 434 V CA -0.845 61.615 62.300 0.266 0.000 1.058 434 V CB 1.273 33.157 31.823 0.102 0.000 1.110 434 V HN 0.812 nan 8.190 nan 0.000 0.453 435 G N -0.030 108.949 108.800 0.298 0.000 2.483 435 G HA2 0.525 4.480 3.960 -0.007 0.000 0.248 435 G HA3 0.525 4.480 3.960 -0.007 0.000 0.248 435 G C -1.049 173.930 174.900 0.131 0.000 1.248 435 G CA -0.097 45.160 45.100 0.260 0.000 0.838 435 G HN 1.261 nan 8.290 nan 0.000 0.566 436 L N 2.609 123.888 121.223 0.092 0.000 2.620 436 L HA 0.384 4.720 4.340 -0.007 0.000 0.261 436 L C -0.635 176.263 176.870 0.046 0.000 0.978 436 L CA -0.462 54.417 54.840 0.064 0.000 0.897 436 L CB 1.875 43.968 42.059 0.057 0.000 1.207 436 L HN 0.326 nan 8.230 nan 0.000 0.425 437 V N 3.832 123.774 119.914 0.046 0.000 2.465 437 V HA 0.767 4.882 4.120 -0.007 0.000 0.279 437 V C 0.800 176.914 176.094 0.033 0.000 1.045 437 V CA -0.161 62.163 62.300 0.039 0.000 0.938 437 V CB 1.299 33.148 31.823 0.043 0.000 0.986 437 V HN 0.866 nan 8.190 nan 0.000 0.467 438 A N 3.504 126.342 122.820 0.030 0.000 2.328 438 A HA 0.496 4.812 4.320 -0.007 0.000 0.284 438 A C 1.259 178.863 177.584 0.033 0.000 1.160 438 A CA 0.180 52.234 52.037 0.029 0.000 0.818 438 A CB 0.699 19.715 19.000 0.027 0.000 1.087 438 A HN 1.125 nan 8.150 nan 0.000 0.504 439 S N 1.445 117.168 115.700 0.038 0.000 2.481 439 S HA 0.049 4.515 4.470 -0.007 0.000 0.231 439 S C 0.557 175.178 174.600 0.035 0.000 0.996 439 S CA 0.914 59.139 58.200 0.042 0.000 0.942 439 S CB -0.462 62.772 63.200 0.057 0.000 0.768 439 S HN 0.991 nan 8.310 nan 0.000 0.520 440 Q N -0.787 119.031 119.800 0.030 0.000 2.756 440 Q HA 0.419 4.755 4.340 -0.007 0.000 0.295 440 Q C -1.493 174.522 176.000 0.024 0.000 0.903 440 Q CA -1.236 54.583 55.803 0.025 0.000 0.768 440 Q CB 0.727 29.478 28.738 0.022 0.000 1.472 440 Q HN 0.067 nan 8.270 nan 0.000 0.416 441 K N 0.970 121.384 120.400 0.023 0.000 2.448 441 K HA 0.140 4.456 4.320 -0.007 0.000 0.278 441 K C -0.859 175.754 176.600 0.021 0.000 1.009 441 K CA 0.816 57.117 56.287 0.024 0.000 0.995 441 K CB 0.231 32.745 32.500 0.023 0.000 0.917 441 K HN 0.765 nan 8.250 nan 0.000 0.481 442 N N 0.787 119.501 118.700 0.023 0.000 3.039 442 N HA 0.200 4.936 4.740 -0.007 0.000 0.257 442 N C -1.159 174.363 175.510 0.020 0.000 1.497 442 N CA -0.836 52.225 53.050 0.018 0.000 0.861 442 N CB 1.088 39.585 38.487 0.016 0.000 1.479 442 N HN 0.288 nan 8.380 nan 0.000 0.547 443 D N -0.353 120.054 120.400 0.012 0.000 2.363 443 D HA 0.235 4.871 4.640 -0.007 0.000 0.214 443 D C -0.097 176.211 176.300 0.013 0.000 1.093 443 D CA 0.129 54.135 54.000 0.010 0.000 0.837 443 D CB 0.245 41.042 40.800 -0.005 0.000 0.948 443 D HN 0.356 nan 8.370 nan 0.000 0.507 444 L N 0.662 121.897 121.223 0.021 0.000 2.399 444 L HA 0.328 4.663 4.340 -0.007 0.000 0.265 444 L C 0.347 177.255 176.870 0.062 0.000 1.089 444 L CA -0.483 54.377 54.840 0.033 0.000 0.802 444 L CB 1.106 43.179 42.059 0.025 0.000 1.180 444 L HN -0.282 nan 8.230 nan 0.000 0.454 445 D N 1.459 121.912 120.400 0.089 0.000 2.308 445 D HA 0.640 5.276 4.640 -0.007 0.000 0.242 445 D C -0.752 175.626 176.300 0.130 0.000 1.059 445 D CA -0.050 54.032 54.000 0.136 0.000 0.830 445 D CB 2.359 43.288 40.800 0.215 0.000 1.161 445 D HN 0.601 nan 8.370 nan 0.000 0.494 446 A N 1.509 124.398 122.820 0.115 0.000 2.587 446 A HA 0.728 5.043 4.320 -0.007 0.000 0.293 446 A C -1.492 176.152 177.584 0.101 0.000 1.087 446 A CA -0.742 51.361 52.037 0.111 0.000 0.692 446 A CB 2.240 21.288 19.000 0.082 0.000 1.291 446 A HN 0.345 nan 8.150 nan 0.000 0.407 447 V N -0.068 119.916 119.914 0.118 0.000 2.969 447 V HA 0.829 4.945 4.120 -0.007 0.000 0.304 447 V C -0.805 175.349 176.094 0.100 0.000 1.192 447 V CA 0.250 62.609 62.300 0.099 0.000 0.962 447 V CB 1.921 33.829 31.823 0.141 0.000 1.045 447 V HN 2.212 nan 8.190 nan 0.000 0.428 448 A N 5.895 128.760 122.820 0.076 0.000 2.365 448 A HA 1.011 5.327 4.320 -0.007 0.000 0.318 448 A C -1.612 176.010 177.584 0.063 0.000 1.091 448 A CA -0.551 51.521 52.037 0.057 0.000 0.763 448 A CB 1.617 20.649 19.000 0.054 0.000 1.248 448 A HN 0.944 nan 8.150 nan 0.000 0.442 449 L N 0.832 122.073 121.223 0.030 0.000 2.409 449 L HA 0.691 5.026 4.340 -0.007 0.000 0.255 449 L C -0.352 176.508 176.870 -0.017 0.000 1.027 449 L CA -0.233 54.642 54.840 0.060 0.000 0.834 449 L CB 2.215 44.354 42.059 0.134 0.000 1.426 449 L HN 0.813 nan 8.230 nan 0.000 0.411 450 M N 0.553 120.168 119.600 0.025 0.000 2.253 450 M HA 0.460 4.936 4.480 -0.007 0.000 0.314 450 M C -0.784 175.575 176.300 0.099 0.000 1.019 450 M CA -0.313 54.974 55.300 -0.021 0.000 0.932 450 M CB 1.243 33.829 32.600 -0.023 0.000 1.606 450 M HN 0.590 nan 8.290 nan 0.000 0.430 451 H N 4.244 123.288 119.070 -0.043 0.000 2.745 451 H HA 0.082 4.633 4.556 -0.007 0.000 0.373 451 H C -1.804 173.506 175.328 -0.030 0.000 1.226 451 H CA -1.346 54.689 56.048 -0.021 0.000 1.435 451 H CB 0.380 30.124 29.762 -0.030 0.000 1.461 451 H HN 0.506 nan 8.280 nan 0.000 0.616 452 P HA -0.181 nan 4.420 nan 0.000 0.218 452 P C 0.804 178.110 177.300 0.010 0.000 1.148 452 P CA 1.538 64.656 63.100 0.029 0.000 0.822 452 P CB 0.064 31.764 31.700 -0.000 0.000 0.784 453 D N -1.769 118.635 120.400 0.006 0.000 2.352 453 D HA 0.048 4.684 4.640 -0.007 0.000 0.232 453 D C 1.404 177.667 176.300 -0.062 0.000 1.055 453 D CA 0.681 54.654 54.000 -0.046 0.000 0.891 453 D CB -1.035 39.707 40.800 -0.096 0.000 0.897 453 D HN 0.233 nan 8.370 nan 0.000 0.529 454 G N -0.021 108.760 108.800 -0.033 0.000 2.199 454 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.254 454 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.254 454 G C 0.446 175.277 174.900 -0.114 0.000 0.982 454 G CA 0.443 45.508 45.100 -0.059 0.000 0.632 454 G HN 0.816 nan 8.290 nan 0.000 0.529 455 S N 0.036 115.646 115.700 -0.150 0.000 2.593 455 S HA 0.774 5.240 4.470 -0.007 0.000 0.269 455 S C 0.456 174.792 174.600 -0.441 0.000 1.334 455 S CA 0.413 58.457 58.200 -0.260 0.000 1.015 455 S CB 2.056 65.123 63.200 -0.223 0.000 0.912 455 S HN 1.876 nan 8.310 nan 0.000 0.541 456 A N 0.685 123.102 122.820 -0.673 0.000 2.306 456 A HA 0.777 5.092 4.320 -0.007 0.000 0.330 456 A C -0.470 176.581 177.584 -0.889 0.000 1.146 456 A CA -0.855 50.641 52.037 -0.901 0.000 0.827 456 A CB 1.140 19.265 19.000 -1.458 0.000 1.178 456 A HN 1.484 nan 8.150 nan 0.000 0.490 457 V N 2.522 122.068 119.914 -0.614 0.000 2.733 457 V HA 0.660 4.775 4.120 -0.007 0.000 0.306 457 V C -1.505 174.490 176.094 -0.165 0.000 1.084 457 V CA -0.331 61.767 62.300 -0.337 0.000 0.905 457 V CB 1.890 33.616 31.823 -0.161 0.000 1.010 457 V HN 0.831 nan 8.190 nan 0.000 0.424 458 V N 6.777 126.684 119.914 -0.012 0.000 2.623 458 V HA 0.535 4.650 4.120 -0.007 0.000 0.304 458 V C -0.468 175.722 176.094 0.159 0.000 1.054 458 V CA -0.584 61.782 62.300 0.110 0.000 0.882 458 V CB 2.091 34.047 31.823 0.222 0.000 1.002 458 V HN 0.716 nan 8.190 nan 0.000 0.424 459 V N 5.464 125.429 119.914 0.086 0.000 2.427 459 V HA 0.569 4.685 4.120 -0.007 0.000 0.286 459 V C -0.272 175.879 176.094 0.096 0.000 1.034 459 V CA -0.553 61.751 62.300 0.007 0.000 0.893 459 V CB 1.873 33.527 31.823 -0.282 0.000 0.982 459 V HN 0.601 nan 8.190 nan 0.000 0.452 460 V N 6.133 126.120 119.914 0.121 0.000 2.443 460 V HA 0.471 4.586 4.120 -0.007 0.000 0.293 460 V C -0.573 175.554 176.094 0.054 0.000 1.021 460 V CA -0.536 61.832 62.300 0.114 0.000 0.848 460 V CB 1.641 33.561 31.823 0.161 0.000 0.998 460 V HN 0.682 nan 8.190 nan 0.000 0.424 461 L N 4.746 126.017 121.223 0.080 0.000 2.313 461 L HA 0.683 5.018 4.340 -0.007 0.000 0.283 461 L C -0.382 176.535 176.870 0.079 0.000 1.013 461 L CA 0.084 54.982 54.840 0.096 0.000 0.816 461 L CB 1.620 43.783 42.059 0.174 0.000 1.236 461 L HN 0.618 nan 8.230 nan 0.000 0.419 462 N N 4.040 122.788 118.700 0.080 0.000 2.564 462 N HA 0.335 5.071 4.740 -0.007 0.000 0.248 462 N C 0.063 175.640 175.510 0.112 0.000 0.986 462 N CA -0.276 52.802 53.050 0.048 0.000 0.921 462 N CB 0.915 39.393 38.487 -0.015 0.000 1.136 462 N HN 0.690 nan 8.380 nan 0.000 0.509 463 R N 0.571 121.122 120.500 0.086 0.000 2.310 463 R HA 0.088 4.423 4.340 -0.007 0.000 0.202 463 R C 0.572 176.913 176.300 0.069 0.000 0.933 463 R CA -0.035 56.156 56.100 0.152 0.000 1.054 463 R CB 0.132 30.468 30.300 0.059 0.000 0.985 463 R HN 0.556 nan 8.270 nan 0.000 0.489 464 S N -0.611 115.024 115.700 -0.109 0.000 2.713 464 S HA 0.131 4.597 4.470 -0.007 0.000 0.283 464 S C 1.128 175.308 174.600 -0.700 0.000 1.161 464 S CA -0.547 57.503 58.200 -0.250 0.000 0.999 464 S CB 1.842 64.958 63.200 -0.141 0.000 1.039 464 S HN 0.120 nan 8.310 nan 0.000 0.548 465 S N -0.237 115.072 115.700 -0.651 0.000 2.558 465 S HA 0.219 4.684 4.470 -0.007 0.000 0.217 465 S C 0.220 174.621 174.600 -0.332 0.000 0.975 465 S CA -0.290 57.469 58.200 -0.735 0.000 0.912 465 S CB -0.511 62.532 63.200 -0.262 0.000 0.776 465 S HN 0.681 nan 8.310 nan 0.000 0.526 466 K N 1.880 122.141 120.400 -0.232 0.000 2.182 466 K HA 0.384 4.700 4.320 -0.007 0.000 0.262 466 K C -1.336 175.200 176.600 -0.108 0.000 0.957 466 K CA -0.803 55.407 56.287 -0.128 0.000 0.842 466 K CB 0.791 33.242 32.500 -0.082 0.000 1.099 466 K HN 0.078 nan 8.250 nan 0.000 0.438 467 D N 1.482 121.839 120.400 -0.072 0.000 2.414 467 D HA 0.072 4.708 4.640 -0.007 0.000 0.242 467 D C -0.548 175.728 176.300 -0.040 0.000 1.129 467 D CA 0.055 54.025 54.000 -0.050 0.000 0.885 467 D CB 0.964 41.749 40.800 -0.025 0.000 1.198 467 D HN 0.006 nan 8.370 nan 0.000 0.437 468 V N 4.540 124.432 119.914 -0.036 0.000 2.376 468 V HA 0.265 4.381 4.120 -0.007 0.000 0.287 468 V C -2.227 173.859 176.094 -0.013 0.000 1.015 468 V CA -1.745 60.540 62.300 -0.025 0.000 0.834 468 V CB 1.785 33.591 31.823 -0.029 0.000 1.001 468 V HN 0.388 nan 8.190 nan 0.000 0.428 469 P HA 0.263 nan 4.420 nan 0.000 0.267 469 P C -0.924 176.376 177.300 -0.001 0.000 1.205 469 P CA 0.026 63.127 63.100 0.001 0.000 0.765 469 P CB 0.673 32.374 31.700 0.001 0.000 0.828 470 L N 3.553 124.772 121.223 -0.007 0.000 2.445 470 L HA 0.634 4.969 4.340 -0.007 0.000 0.262 470 L C -1.014 175.822 176.870 -0.056 0.000 0.974 470 L CA -0.005 54.818 54.840 -0.029 0.000 0.822 470 L CB 2.317 44.345 42.059 -0.053 0.000 1.339 470 L HN 0.195 nan 8.230 nan 0.000 0.409 471 T N 5.492 120.015 114.554 -0.052 0.000 2.848 471 T HA 0.661 5.007 4.350 -0.007 0.000 0.285 471 T C -0.558 174.052 174.700 -0.149 0.000 0.995 471 T CA -0.155 61.890 62.100 -0.091 0.000 0.970 471 T CB 1.052 69.909 68.868 -0.019 0.000 0.976 471 T HN 0.443 nan 8.240 nan 0.000 0.441 472 I N 2.926 123.341 120.570 -0.257 0.000 2.406 472 I HA 0.466 4.632 4.170 -0.007 0.000 0.290 472 I C 0.009 175.929 176.117 -0.329 0.000 0.999 472 I CA -0.859 60.271 61.300 -0.283 0.000 1.124 472 I CB 1.793 39.542 38.000 -0.418 0.000 1.289 472 I HN 0.318 nan 8.210 nan 0.000 0.441 473 K N 5.297 125.537 120.400 -0.266 0.000 2.221 473 K HA 0.308 4.623 4.320 -0.007 0.000 0.258 473 K C -1.331 175.099 176.600 -0.284 0.000 0.944 473 K CA -0.524 55.502 56.287 -0.434 0.000 0.823 473 K CB 1.594 33.808 32.500 -0.477 0.000 1.113 473 K HN 0.501 nan 8.250 nan 0.000 0.431 474 D N 5.740 125.944 120.400 -0.327 0.000 2.471 474 D HA 0.251 4.887 4.640 -0.007 0.000 0.245 474 D C -1.979 174.225 176.300 -0.159 0.000 1.116 474 D CA -2.367 51.589 54.000 -0.073 0.000 0.853 474 D CB 2.030 42.910 40.800 0.133 0.000 1.123 474 D HN 0.262 nan 8.370 nan 0.000 0.540 475 P HA -0.157 nan 4.420 nan 0.000 0.218 475 P C 0.807 178.064 177.300 -0.071 0.000 1.152 475 P CA 1.434 64.471 63.100 -0.106 0.000 0.857 475 P CB 0.339 32.012 31.700 -0.045 0.000 0.787 476 A N -2.030 120.779 122.820 -0.019 0.000 2.218 476 A HA 0.093 4.409 4.320 -0.007 0.000 0.209 476 A C 1.844 179.433 177.584 0.008 0.000 1.168 476 A CA 0.919 52.961 52.037 0.008 0.000 0.804 476 A CB -0.466 18.560 19.000 0.042 0.000 0.834 476 A HN 0.083 nan 8.150 nan 0.000 0.482 477 V N -2.434 117.463 119.914 -0.030 0.000 3.058 477 V HA 0.524 4.640 4.120 -0.007 0.000 0.233 477 V C 1.198 177.216 176.094 -0.125 0.000 1.255 477 V CA 0.787 63.060 62.300 -0.044 0.000 1.267 477 V CB -0.032 31.782 31.823 -0.015 0.000 1.049 477 V HN 0.873 nan 8.190 nan 0.000 0.486 478 G N 0.012 108.650 108.800 -0.269 0.000 2.291 478 G HA2 0.155 4.111 3.960 -0.007 0.000 0.249 478 G HA3 0.155 4.111 3.960 -0.007 0.000 0.249 478 G C -1.788 172.741 174.900 -0.618 0.000 1.340 478 G CA -0.674 44.215 45.100 -0.351 0.000 1.017 478 G HN 0.034 nan 8.290 nan 0.000 0.470 479 F N 0.457 120.287 119.950 -0.201 0.000 2.458 479 F HA 0.729 5.251 4.527 -0.007 0.000 0.336 479 F C 0.385 176.015 175.800 -0.284 0.000 1.114 479 F CA -0.687 57.142 58.000 -0.286 0.000 0.987 479 F CB 2.144 40.957 39.000 -0.312 0.000 1.130 479 F HN 0.392 nan 8.300 nan 0.000 0.458 480 L N 4.186 125.260 121.223 -0.247 0.000 2.276 480 L HA 0.454 4.790 4.340 -0.007 0.000 0.286 480 L C -0.660 176.046 176.870 -0.274 0.000 1.024 480 L CA -0.487 54.140 54.840 -0.355 0.000 0.826 480 L CB 0.545 42.153 42.059 -0.752 0.000 1.211 480 L HN 0.521 nan 8.230 nan 0.000 0.422 481 E N 3.670 123.799 120.200 -0.119 0.000 2.167 481 E HA 0.357 4.703 4.350 -0.007 0.000 0.284 481 E C -0.458 176.112 176.600 -0.049 0.000 1.016 481 E CA -0.015 56.351 56.400 -0.057 0.000 0.817 481 E CB 2.041 31.755 29.700 0.023 0.000 1.080 481 E HN 0.597 nan 8.360 nan 0.000 0.397 482 T N 1.991 116.510 114.554 -0.058 0.000 2.645 482 T HA 0.691 5.036 4.350 -0.007 0.000 0.300 482 T C -1.388 173.341 174.700 0.049 0.000 1.210 482 T CA -0.504 61.610 62.100 0.022 0.000 1.034 482 T CB 0.919 69.793 68.868 0.010 0.000 1.537 482 T HN 0.350 nan 8.240 nan 0.000 0.492 483 I N 1.642 122.284 120.570 0.119 0.000 2.607 483 I HA 0.382 4.548 4.170 -0.007 0.000 0.290 483 I C -0.608 175.564 176.117 0.093 0.000 1.129 483 I CA -0.851 60.499 61.300 0.083 0.000 1.042 483 I CB 2.306 40.351 38.000 0.075 0.000 1.242 483 I HN 0.514 nan 8.210 nan 0.000 0.421 484 S N 7.432 123.127 115.700 -0.008 0.000 2.464 484 S HA 0.456 4.921 4.470 -0.007 0.000 0.313 484 S C -2.419 172.122 174.600 -0.099 0.000 1.078 484 S CA -1.445 56.671 58.200 -0.140 0.000 1.096 484 S CB 0.231 63.361 63.200 -0.117 0.000 1.032 484 S HN 0.217 nan 8.310 nan 0.000 0.498 485 P HA 0.161 nan 4.420 nan 0.000 0.269 485 P C 0.347 177.613 177.300 -0.057 0.000 1.215 485 P CA -0.081 63.001 63.100 -0.030 0.000 0.780 485 P CB 0.335 32.052 31.700 0.028 0.000 0.898 486 G N 1.200 109.948 108.800 -0.086 0.000 2.491 486 G HA2 0.052 4.007 3.960 -0.007 0.000 0.238 486 G HA3 0.052 4.007 3.960 -0.007 0.000 0.238 486 G C -0.705 174.143 174.900 -0.088 0.000 1.277 486 G CA -0.232 44.749 45.100 -0.199 0.000 0.851 486 G HN 0.597 nan 8.290 nan 0.000 0.573 487 Y N -0.193 120.157 120.300 0.083 0.000 3.027 487 Y HA -0.243 4.302 4.550 -0.007 0.000 0.195 487 Y C 1.224 177.235 175.900 0.185 0.000 1.381 487 Y CA 0.506 58.710 58.100 0.174 0.000 1.015 487 Y CB -1.731 36.687 38.460 -0.070 0.000 1.329 487 Y HN 0.946 nan 8.280 nan 0.000 0.462 488 S N -0.041 115.898 115.700 0.399 0.000 2.685 488 S HA 0.902 5.368 4.470 -0.007 0.000 0.282 488 S C -0.911 173.861 174.600 0.286 0.000 1.159 488 S CA -0.785 57.631 58.200 0.360 0.000 0.833 488 S CB 3.278 66.548 63.200 0.116 0.000 1.151 488 S HN 0.514 nan 8.310 nan 0.000 0.485 489 I N 0.631 121.295 120.570 0.157 0.000 2.644 489 I HA 0.522 4.688 4.170 -0.007 0.000 0.291 489 I C -1.691 174.379 176.117 -0.077 0.000 1.180 489 I CA -0.408 60.822 61.300 -0.117 0.000 1.040 489 I CB 1.732 39.465 38.000 -0.445 0.000 1.255 489 I HN 0.954 nan 8.210 nan 0.000 0.422 490 H N 4.188 123.152 119.070 -0.178 0.000 2.679 490 H HA 0.559 5.111 4.556 -0.007 0.000 0.367 490 H C -1.090 174.187 175.328 -0.084 0.000 1.162 490 H CA -1.043 54.938 56.048 -0.112 0.000 1.181 490 H CB 2.464 32.157 29.762 -0.116 0.000 1.693 490 H HN 0.392 nan 8.280 nan 0.000 0.538 491 T N 2.513 117.071 114.554 0.008 0.000 2.881 491 T HA 0.249 4.594 4.350 -0.007 0.000 0.291 491 T C -1.188 173.365 174.700 -0.244 0.000 0.990 491 T CA -0.678 61.374 62.100 -0.080 0.000 0.976 491 T CB 0.337 69.089 68.868 -0.193 0.000 0.970 491 T HN 0.292 nan 8.240 nan 0.000 0.438 492 Y N 2.421 122.748 120.300 0.045 0.000 2.387 492 Y HA 0.744 5.289 4.550 -0.007 0.000 0.336 492 Y C -0.063 175.916 175.900 0.132 0.000 1.067 492 Y CA -1.176 57.018 58.100 0.157 0.000 1.114 492 Y CB 1.234 39.837 38.460 0.239 0.000 1.208 492 Y HN 0.424 nan 8.280 nan 0.000 0.458 493 L N 2.850 124.294 121.223 0.368 0.000 2.422 493 L HA 0.603 4.939 4.340 -0.007 0.000 0.264 493 L C -1.504 175.644 176.870 0.464 0.000 0.984 493 L CA -0.609 54.344 54.840 0.188 0.000 0.819 493 L CB 2.005 44.118 42.059 0.091 0.000 1.330 493 L HN 0.803 nan 8.230 nan 0.000 0.410 494 W N 0.537 121.931 121.300 0.157 0.000 3.419 494 W HA 0.545 5.200 4.660 -0.007 0.000 0.298 494 W C -1.361 175.310 176.519 0.253 0.000 1.260 494 W CA -0.734 56.732 57.345 0.201 0.000 1.199 494 W CB 0.216 29.785 29.460 0.181 0.000 1.349 494 W HN 0.295 nan 8.180 nan 0.000 0.557 495 H N 2.007 121.246 119.070 0.282 0.000 2.707 495 H HA 0.391 4.943 4.556 -0.007 0.000 0.359 495 H C 0.984 176.455 175.328 0.238 0.000 1.113 495 H CA -0.319 55.823 56.048 0.157 0.000 1.422 495 H CB 1.309 31.156 29.762 0.142 0.000 1.443 495 H HN 0.514 nan 8.280 nan 0.000 0.591 496 R N 0.930 121.558 120.500 0.214 0.000 2.397 496 R HA 0.186 4.522 4.340 -0.007 0.000 0.241 496 R C -0.017 176.365 176.300 0.136 0.000 0.914 496 R CA 0.119 56.336 56.100 0.195 0.000 1.071 496 R CB 0.771 31.125 30.300 0.089 0.000 1.116 496 R HN 0.631 nan 8.270 nan 0.000 0.524 497 Q N 0.000 119.875 119.800 0.125 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 497 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 497 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481