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 2pi8_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNXRQFGI DAWQXEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR XPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LXDNFIXDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVK DATA SEQUENCE KEDXSXQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLI AEVPLLDNNG KFNGQYELRL XVALDVGGAI DATA SEQUENCE KGQHFAIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.510 174.600 -0.151 0.000 1.055 3 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 4 K N 2.961 123.223 120.400 -0.232 0.000 2.378 4 K HA 0.262 4.582 4.320 -0.001 0.000 0.288 4 K C -2.247 174.275 176.600 -0.130 0.000 1.057 4 K CA -1.182 54.888 56.287 -0.362 0.000 0.971 4 K CB -0.121 31.942 32.500 -0.729 0.000 0.975 4 K HN 0.303 nan 8.250 nan 0.000 0.475 5 P HA -0.003 nan 4.420 nan 0.000 0.271 5 P C -0.080 177.267 177.300 0.079 0.000 1.216 5 P CA -0.027 63.075 63.100 0.004 0.000 0.771 5 P CB 0.967 32.643 31.700 -0.040 0.000 0.864 6 T N -2.455 112.138 114.554 0.065 0.000 3.328 6 T HA 0.070 4.419 4.350 -0.001 0.000 0.305 6 T C 0.848 175.608 174.700 0.099 0.000 0.939 6 T CA -0.074 62.087 62.100 0.101 0.000 0.950 6 T CB -0.438 68.529 68.868 0.165 0.000 1.182 6 T HN 0.254 nan 8.240 nan 0.000 0.545 7 D N 1.447 121.876 120.400 0.048 0.000 2.149 7 D HA -0.026 4.614 4.640 -0.001 0.000 0.201 7 D C 2.340 178.639 176.300 -0.001 0.000 0.972 7 D CA 0.770 54.802 54.000 0.055 0.000 0.835 7 D CB 0.269 41.082 40.800 0.022 0.000 0.966 7 D HN 0.111 nan 8.370 nan 0.000 0.476 8 R N -0.699 119.747 120.500 -0.090 0.000 2.052 8 R HA 0.213 4.553 4.340 -0.001 0.000 0.226 8 R C 1.384 177.425 176.300 -0.431 0.000 1.145 8 R CA 1.422 57.396 56.100 -0.210 0.000 0.952 8 R CB -0.298 30.030 30.300 0.047 0.000 0.847 8 R HN 0.270 nan 8.270 nan 0.000 0.431 9 G N 0.973 109.534 108.800 -0.399 0.000 3.977 9 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.224 9 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.224 9 G C -0.806 174.023 174.900 -0.119 0.000 0.978 9 G CA -0.627 43.984 45.100 -0.814 0.000 1.222 9 G HN 0.095 nan 8.290 nan 0.000 0.696 10 Q N 0.306 120.045 119.800 -0.101 0.000 2.306 10 Q HA 0.700 5.039 4.340 -0.001 0.000 0.241 10 Q C 0.108 176.014 176.000 -0.156 0.000 0.948 10 Q CA 0.044 55.727 55.803 -0.199 0.000 0.886 10 Q CB 1.379 29.881 28.738 -0.394 0.000 1.227 10 Q HN 0.408 nan 8.270 nan 0.000 0.457 11 Q N 1.276 120.831 119.800 -0.408 0.000 2.271 11 Q HA 0.388 4.728 4.340 -0.001 0.000 0.268 11 Q C -1.824 173.872 176.000 -0.507 0.000 1.021 11 Q CA -0.566 55.080 55.803 -0.262 0.000 0.802 11 Q CB 1.126 29.829 28.738 -0.057 0.000 1.282 11 Q HN 0.704 nan 8.270 nan 0.000 0.431 12 Y N 3.462 123.753 120.300 -0.016 0.000 2.447 12 Y HA 0.320 4.869 4.550 -0.001 0.000 0.325 12 Y C 0.360 176.253 175.900 -0.011 0.000 0.976 12 Y CA -0.460 57.606 58.100 -0.057 0.000 1.280 12 Y CB 1.210 39.548 38.460 -0.204 0.000 1.104 12 Y HN 0.698 nan 8.280 nan 0.000 0.486 13 K N -1.558 118.916 120.400 0.125 0.000 2.552 13 K HA 0.153 4.473 4.320 -0.001 0.000 0.196 13 K C -0.464 176.196 176.600 0.100 0.000 1.785 13 K CA -0.036 56.313 56.287 0.104 0.000 1.076 13 K CB 0.275 32.833 32.500 0.096 0.000 1.559 13 K HN 0.245 nan 8.250 nan 0.000 0.591 14 D N 2.003 122.475 120.400 0.120 0.000 2.339 14 D HA 0.169 4.809 4.640 -0.001 0.000 0.217 14 D C 0.929 177.209 176.300 -0.034 0.000 1.050 14 D CA 1.275 55.373 54.000 0.163 0.000 0.856 14 D CB 0.860 41.897 40.800 0.394 0.000 0.922 14 D HN 0.527 nan 8.370 nan 0.000 0.518 15 G N 1.071 109.816 108.800 -0.092 0.000 2.681 15 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 15 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 15 G C -0.442 174.166 174.900 -0.488 0.000 1.353 15 G CA -0.654 44.327 45.100 -0.199 0.000 0.872 15 G HN 0.266 nan 8.290 nan 0.000 0.557 16 K N -0.436 119.691 120.400 -0.454 0.000 2.159 16 K HA 0.666 4.986 4.320 -0.001 0.000 0.266 16 K C -0.897 175.329 176.600 -0.623 0.000 0.975 16 K CA -0.700 55.237 56.287 -0.584 0.000 0.865 16 K CB 0.432 32.691 32.500 -0.402 0.000 1.087 16 K HN 0.305 nan 8.250 nan 0.000 0.446 17 F N 2.129 122.016 119.950 -0.105 0.000 2.427 17 F HA 0.193 4.720 4.527 -0.001 0.000 0.346 17 F C 1.526 177.273 175.800 -0.088 0.000 1.120 17 F CA -0.773 57.188 58.000 -0.064 0.000 1.033 17 F CB 1.803 40.778 39.000 -0.042 0.000 1.126 17 F HN 0.686 nan 8.300 nan 0.000 0.462 18 T N -0.998 113.623 114.554 0.111 0.000 2.901 18 T HA 0.036 4.386 4.350 -0.001 0.000 0.252 18 T C 0.646 175.369 174.700 0.037 0.000 1.035 18 T CA 0.210 62.332 62.100 0.036 0.000 1.142 18 T CB -0.251 68.632 68.868 0.024 0.000 0.869 18 T HN 0.417 nan 8.240 nan 0.000 0.442 19 Q N 2.744 122.590 119.800 0.076 0.000 2.373 19 Q HA 0.281 4.621 4.340 -0.001 0.000 0.255 19 Q C -1.684 174.303 176.000 -0.023 0.000 0.980 19 Q CA -1.969 53.866 55.803 0.053 0.000 0.882 19 Q CB 0.532 29.346 28.738 0.127 0.000 1.249 19 Q HN 0.203 nan 8.270 nan 0.000 0.438 20 P HA -0.138 nan 4.420 nan 0.000 0.222 20 P C -0.711 176.160 177.300 -0.715 0.000 1.147 20 P CA 1.262 64.085 63.100 -0.461 0.000 0.790 20 P CB 0.350 31.704 31.700 -0.576 0.000 0.780 21 F N -0.572 119.427 119.950 0.081 0.000 2.828 21 F HA 0.265 4.792 4.527 -0.001 0.000 0.355 21 F C 0.052 176.043 175.800 0.318 0.000 1.200 21 F CA -0.860 57.241 58.000 0.168 0.000 1.062 21 F CB 1.163 40.241 39.000 0.129 0.000 1.351 21 F HN -0.379 nan 8.300 nan 0.000 0.504 22 S N 3.468 119.312 115.700 0.240 0.000 2.452 22 S HA 0.315 4.784 4.470 -0.001 0.000 0.284 22 S C -0.261 174.318 174.600 -0.034 0.000 1.171 22 S CA -0.479 57.781 58.200 0.100 0.000 1.064 22 S CB 0.884 64.034 63.200 -0.084 0.000 0.967 22 S HN 0.524 nan 8.310 nan 0.000 0.484 23 L N 6.996 128.084 121.223 -0.224 0.000 2.505 23 L HA 0.215 4.555 4.340 -0.001 0.000 0.279 23 L C -0.286 176.387 176.870 -0.328 0.000 1.211 23 L CA 0.026 54.463 54.840 -0.671 0.000 1.059 23 L CB -0.611 40.915 42.059 -0.889 0.000 1.340 23 L HN 0.462 nan 8.230 nan 0.000 0.447 24 V N 1.897 121.687 119.914 -0.206 0.000 2.407 24 V HA 0.483 4.602 4.120 -0.001 0.000 0.278 24 V C 1.183 177.192 176.094 -0.142 0.000 1.037 24 V CA -0.716 61.536 62.300 -0.080 0.000 0.900 24 V CB 0.983 32.852 31.823 0.076 0.000 0.983 24 V HN 0.659 nan 8.190 nan 0.000 0.459 25 N N 3.151 121.770 118.700 -0.135 0.000 1.997 25 N HA -0.147 4.592 4.740 -0.001 0.000 0.198 25 N C 0.668 176.076 175.510 -0.171 0.000 1.063 25 N CA 1.792 54.748 53.050 -0.155 0.000 0.860 25 N CB -0.352 38.069 38.487 -0.111 0.000 1.063 25 N HN 0.888 nan 8.380 nan 0.000 0.424 26 Q N 0.996 120.715 119.800 -0.136 0.000 2.290 26 Q HA 0.366 4.706 4.340 -0.001 0.000 0.259 26 Q C -2.334 173.539 176.000 -0.212 0.000 0.941 26 Q CA -1.838 53.861 55.803 -0.173 0.000 0.912 26 Q CB 1.664 30.337 28.738 -0.109 0.000 1.244 26 Q HN 0.288 nan 8.270 nan 0.000 0.441 27 P HA -0.008 nan 4.420 nan 0.000 0.274 27 P C -0.619 176.411 177.300 -0.451 0.000 1.231 27 P CA -0.230 62.398 63.100 -0.788 0.000 0.790 27 P CB 0.766 31.460 31.700 -1.675 0.000 0.951 28 D N 0.829 121.153 120.400 -0.127 0.000 2.767 28 D HA 0.294 4.934 4.640 -0.001 0.000 0.231 28 D C 0.023 176.330 176.300 0.012 0.000 1.105 28 D CA -0.115 53.946 54.000 0.100 0.000 1.024 28 D CB -0.862 40.152 40.800 0.357 0.000 1.123 28 D HN 0.351 nan 8.370 nan 0.000 0.470 29 A N 0.541 123.260 122.820 -0.168 0.000 2.316 29 A HA 0.376 4.695 4.320 -0.001 0.000 0.284 29 A C 1.495 179.079 177.584 -0.000 0.000 1.115 29 A CA -0.472 51.504 52.037 -0.102 0.000 0.812 29 A CB 0.946 19.850 19.000 -0.160 0.000 1.064 29 A HN 0.379 nan 8.150 nan 0.000 0.489 30 V N 0.157 120.097 119.914 0.043 0.000 3.129 30 V HA 0.473 4.593 4.120 -0.001 0.000 0.259 30 V C 0.995 177.112 176.094 0.037 0.000 1.116 30 V CA 1.586 63.921 62.300 0.058 0.000 1.127 30 V CB -1.066 30.816 31.823 0.098 0.000 0.742 30 V HN 1.383 nan 8.190 nan 0.000 0.474 31 G N -0.488 108.325 108.800 0.021 0.000 3.262 31 G HA2 0.634 4.594 3.960 -0.001 0.000 0.148 31 G HA3 0.634 4.594 3.960 -0.001 0.000 0.148 31 G C -0.556 174.339 174.900 -0.009 0.000 1.197 31 G CA 0.337 45.442 45.100 0.008 0.000 1.469 31 G HN 1.082 nan 8.290 nan 0.000 0.717 32 A N -0.182 122.617 122.820 -0.034 0.000 2.515 32 A HA 0.859 5.179 4.320 -0.001 0.000 0.296 32 A C -3.092 174.425 177.584 -0.113 0.000 1.094 32 A CA -1.219 50.763 52.037 -0.091 0.000 0.718 32 A CB 1.203 20.129 19.000 -0.124 0.000 1.307 32 A HN 0.258 nan 8.150 nan 0.000 0.408 33 P HA 0.109 nan 4.420 nan 0.000 0.261 33 P C 0.747 177.966 177.300 -0.136 0.000 1.203 33 P CA 0.187 63.179 63.100 -0.181 0.000 0.767 33 P CB 0.061 31.570 31.700 -0.318 0.000 0.785 34 I N 0.962 121.485 120.570 -0.079 0.000 3.564 34 I HA 0.045 4.215 4.170 -0.001 0.000 0.294 34 I C 0.465 176.554 176.117 -0.047 0.000 1.289 34 I CA 0.476 61.743 61.300 -0.055 0.000 1.325 34 I CB -0.333 37.650 38.000 -0.028 0.000 1.039 34 I HN 0.094 nan 8.210 nan 0.000 0.474 35 N N 1.519 120.189 118.700 -0.050 0.000 2.598 35 N HA 0.329 5.068 4.740 -0.001 0.000 0.309 35 N C 0.858 176.370 175.510 0.002 0.000 1.645 35 N CA 0.137 53.177 53.050 -0.016 0.000 0.936 35 N CB 0.564 39.056 38.487 0.008 0.000 1.323 35 N HN 0.268 nan 8.380 nan 0.000 0.497 36 A N 0.494 123.290 122.820 -0.040 0.000 1.902 36 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 36 A C 2.074 179.670 177.584 0.019 0.000 1.181 36 A CA 1.791 53.808 52.037 -0.033 0.000 0.623 36 A CB -1.127 17.816 19.000 -0.095 0.000 0.818 36 A HN 0.465 nan 8.150 nan 0.000 0.443 37 G N -0.612 108.185 108.800 -0.005 0.000 2.421 37 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.217 37 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.217 37 G C 1.104 176.002 174.900 -0.003 0.000 1.143 37 G CA 1.101 46.193 45.100 -0.013 0.000 0.784 37 G HN 0.456 nan 8.290 nan 0.000 0.541 38 D N 0.004 120.419 120.400 0.025 0.000 2.149 38 D HA -0.060 4.580 4.640 -0.001 0.000 0.201 38 D C 1.921 178.257 176.300 0.061 0.000 0.972 38 D CA 0.359 54.381 54.000 0.037 0.000 0.835 38 D CB -0.271 40.558 40.800 0.048 0.000 0.966 38 D HN 0.285 nan 8.370 nan 0.000 0.476 39 F N 1.898 121.813 119.950 -0.059 0.000 2.113 39 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 39 F C 2.239 177.983 175.800 -0.092 0.000 1.103 39 F CA 1.250 59.210 58.000 -0.067 0.000 1.248 39 F CB -0.314 38.650 39.000 -0.059 0.000 0.999 39 F HN -0.080 nan 8.300 nan 0.000 0.475 40 A N -0.120 122.658 122.820 -0.069 0.000 1.908 40 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 40 A C 2.267 179.702 177.584 -0.249 0.000 1.181 40 A CA 1.908 53.844 52.037 -0.168 0.000 0.627 40 A CB -1.054 17.907 19.000 -0.064 0.000 0.818 40 A HN 0.574 nan 8.150 nan 0.000 0.445 41 E N -0.886 119.193 120.200 -0.201 0.000 2.077 41 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 41 E C 2.178 178.587 176.600 -0.320 0.000 0.989 41 E CA 1.480 57.720 56.400 -0.266 0.000 0.800 41 E CB -0.124 29.480 29.700 -0.160 0.000 0.746 41 E HN 0.604 nan 8.360 nan 0.000 0.452 42 Q N 0.522 120.189 119.800 -0.223 0.000 2.084 42 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 42 Q C 1.988 177.791 176.000 -0.329 0.000 0.978 42 Q CA 1.457 57.151 55.803 -0.183 0.000 0.844 42 Q CB -0.130 28.482 28.738 -0.209 0.000 0.898 42 Q HN 0.345 nan 8.270 nan 0.000 0.426 43 I N 0.843 121.088 120.570 -0.542 0.000 2.252 43 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 43 I C 1.514 177.423 176.117 -0.346 0.000 1.102 43 I CA 1.098 62.052 61.300 -0.576 0.000 1.385 43 I CB -1.474 36.142 38.000 -0.639 0.000 1.064 43 I HN 0.284 nan 8.210 nan 0.000 0.414 44 N N 0.135 118.632 118.700 -0.338 0.000 2.309 44 N HA -0.170 4.570 4.740 -0.001 0.000 0.182 44 N C 1.803 177.135 175.510 -0.297 0.000 1.018 44 N CA 0.955 53.807 53.050 -0.330 0.000 0.876 44 N CB -0.387 37.898 38.487 -0.337 0.000 0.972 44 N HN 0.435 nan 8.380 nan 0.000 0.434 45 H N 0.613 119.557 119.070 -0.209 0.000 2.363 45 H HA 0.148 4.704 4.556 -0.001 0.000 0.301 45 H C 2.144 177.375 175.328 -0.161 0.000 1.074 45 H CA 0.631 56.576 56.048 -0.172 0.000 1.354 45 H CB -0.038 29.630 29.762 -0.157 0.000 1.397 45 H HN 0.209 nan 8.280 nan 0.000 0.516 46 I N 0.305 120.851 120.570 -0.041 0.000 2.394 46 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 46 I C 2.813 178.894 176.117 -0.060 0.000 1.136 46 I CA 0.696 61.987 61.300 -0.014 0.000 1.425 46 I CB -0.165 37.852 38.000 0.029 0.000 1.079 46 I HN 0.082 nan 8.210 nan 0.000 0.425 47 R N 1.489 121.811 120.500 -0.296 0.000 2.096 47 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 47 R C 1.546 177.635 176.300 -0.352 0.000 1.127 47 R CA 1.582 57.248 56.100 -0.722 0.000 0.968 47 R CB -0.139 29.541 30.300 -1.034 0.000 0.861 47 R HN 0.401 nan 8.270 nan 0.000 0.440 48 N N -0.605 117.971 118.700 -0.207 0.000 2.392 48 N HA 0.020 4.759 4.740 -0.001 0.000 0.177 48 N C 1.133 176.610 175.510 -0.055 0.000 1.066 48 N CA 0.620 53.602 53.050 -0.114 0.000 0.895 48 N CB 0.576 39.011 38.487 -0.088 0.000 0.988 48 N HN 0.090 nan 8.380 nan 0.000 0.457 49 S N -0.828 114.848 115.700 -0.039 0.000 2.497 49 S HA 0.118 4.588 4.470 -0.001 0.000 0.221 49 S C 0.735 175.333 174.600 -0.004 0.000 1.037 49 S CA -0.169 58.018 58.200 -0.022 0.000 0.920 49 S CB 0.658 63.840 63.200 -0.031 0.000 0.800 49 S HN 0.084 nan 8.310 nan 0.000 0.505 50 S N 1.677 117.385 115.700 0.013 0.000 2.216 50 S HA 0.395 4.864 4.470 -0.001 0.000 0.156 50 S C -2.440 172.213 174.600 0.088 0.000 1.665 50 S CA -1.511 56.718 58.200 0.048 0.000 1.262 50 S CB 0.600 63.838 63.200 0.062 0.000 1.207 50 S HN -0.057 nan 8.310 nan 0.000 0.427 51 P HA -0.114 nan 4.420 nan 0.000 0.216 51 P C 1.437 178.823 177.300 0.142 0.000 1.153 51 P CA 0.935 64.094 63.100 0.098 0.000 0.858 51 P CB 0.181 31.913 31.700 0.054 0.000 0.789 52 R N -0.996 119.561 120.500 0.094 0.000 2.093 52 R HA -0.015 4.325 4.340 -0.001 0.000 0.224 52 R C 2.107 178.451 176.300 0.074 0.000 1.101 52 R CA 0.615 56.759 56.100 0.073 0.000 0.979 52 R CB -0.806 29.519 30.300 0.042 0.000 0.877 52 R HN 0.078 nan 8.270 nan 0.000 0.441 53 L N 0.129 121.409 121.223 0.096 0.000 2.093 53 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 53 L C 1.934 178.886 176.870 0.136 0.000 1.085 53 L CA 1.654 56.551 54.840 0.095 0.000 0.755 53 L CB -0.594 41.530 42.059 0.107 0.000 0.904 53 L HN 0.205 nan 8.230 nan 0.000 0.435 54 Y N -0.224 120.128 120.300 0.086 0.000 2.263 54 Y HA 0.000 4.550 4.550 -0.000 0.000 0.292 54 Y C 2.237 178.167 175.900 0.049 0.000 1.130 54 Y CA 1.459 59.646 58.100 0.145 0.000 1.179 54 Y CB -0.705 37.837 38.460 0.136 0.000 0.998 54 Y HN 0.158 nan 8.280 nan 0.000 0.532 55 G N 0.573 109.399 108.800 0.042 0.000 2.450 55 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.220 55 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.220 55 G C 1.497 176.300 174.900 -0.162 0.000 1.130 55 G CA 1.196 46.257 45.100 -0.065 0.000 0.760 55 G HN 0.418 nan 8.290 nan 0.000 0.557 56 N N 0.022 118.633 118.700 -0.149 0.000 2.251 56 N HA -0.030 4.709 4.740 -0.001 0.000 0.181 56 N C 1.971 177.318 175.510 -0.272 0.000 1.019 56 N CA 0.664 53.615 53.050 -0.165 0.000 0.862 56 N CB -0.112 38.309 38.487 -0.110 0.000 0.992 56 N HN 0.218 nan 8.380 nan 0.000 0.429 57 Q N 0.435 119.997 119.800 -0.396 0.000 2.365 57 Q HA 0.153 4.492 4.340 -0.001 0.000 0.203 57 Q C 1.524 176.934 176.000 -0.983 0.000 0.929 57 Q CA -0.004 55.384 55.803 -0.691 0.000 0.948 57 Q CB 0.101 28.320 28.738 -0.866 0.000 1.043 57 Q HN 0.168 nan 8.270 nan 0.000 0.505 58 S N 1.606 116.869 115.700 -0.728 0.000 2.400 58 S HA -0.187 4.282 4.470 -0.001 0.000 0.232 58 S C 1.401 175.811 174.600 -0.318 0.000 1.025 58 S CA 1.635 59.434 58.200 -0.668 0.000 0.993 58 S CB 0.066 62.825 63.200 -0.736 0.000 0.808 58 S HN 0.521 nan 8.310 nan 0.000 0.478 59 N N 0.426 118.970 118.700 -0.261 0.000 2.084 59 N HA -0.084 4.656 4.740 -0.001 0.000 0.190 59 N C 1.682 177.147 175.510 -0.075 0.000 1.030 59 N CA 1.631 54.606 53.050 -0.125 0.000 0.849 59 N CB -0.361 38.061 38.487 -0.108 0.000 1.012 59 N HN 0.230 nan 8.380 nan 0.000 0.423 60 V N 0.326 120.151 119.914 -0.148 0.000 2.358 60 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 60 V C 1.648 177.823 176.094 0.136 0.000 1.047 60 V CA 1.419 63.694 62.300 -0.041 0.000 1.035 60 V CB -0.840 30.917 31.823 -0.109 0.000 0.658 60 V HN 0.289 nan 8.190 nan 0.000 0.452 61 Y N 1.295 121.626 120.300 0.051 0.000 2.165 61 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 61 Y C 2.512 178.477 175.900 0.109 0.000 1.155 61 Y CA 1.205 59.362 58.100 0.095 0.000 1.164 61 Y CB -1.191 37.285 38.460 0.027 0.000 0.978 61 Y HN 0.345 nan 8.280 nan 0.000 0.513 62 N N -0.313 118.520 118.700 0.221 0.000 2.331 62 N HA -0.059 4.681 4.740 -0.001 0.000 0.180 62 N C 1.928 177.530 175.510 0.154 0.000 1.019 62 N CA 1.084 54.231 53.050 0.162 0.000 0.881 62 N CB -0.459 38.094 38.487 0.111 0.000 0.972 62 N HN 0.342 nan 8.380 nan 0.000 0.435 63 A N 0.506 123.420 122.820 0.156 0.000 1.874 63 A HA -0.044 4.275 4.320 -0.001 0.000 0.214 63 A C 2.286 179.953 177.584 0.139 0.000 1.189 63 A CA 1.555 53.686 52.037 0.157 0.000 0.615 63 A CB -0.826 18.256 19.000 0.137 0.000 0.830 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 V N -2.782 117.265 119.914 0.222 0.000 2.626 64 V HA -0.185 3.934 4.120 -0.001 0.000 0.252 64 V C 2.061 178.305 176.094 0.250 0.000 1.067 64 V CA 1.937 64.434 62.300 0.328 0.000 1.081 64 V CB -0.919 31.144 31.823 0.400 0.000 0.686 64 V HN 0.426 nan 8.190 nan 0.000 0.468 65 Q N 0.537 120.463 119.800 0.209 0.000 2.123 65 Q HA -0.115 4.225 4.340 -0.001 0.000 0.199 65 Q C 2.284 178.287 176.000 0.006 0.000 0.966 65 Q CA 1.917 57.791 55.803 0.118 0.000 0.845 65 Q CB -0.175 28.640 28.738 0.128 0.000 0.907 65 Q HN 0.804 nan 8.270 nan 0.000 0.439 66 E N -0.220 119.981 120.200 0.002 0.000 2.208 66 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 66 E C 1.528 177.937 176.600 -0.319 0.000 0.988 66 E CA 0.773 57.150 56.400 -0.038 0.000 0.828 66 E CB -0.301 29.467 29.700 0.113 0.000 0.763 66 E HN 0.366 nan 8.360 nan 0.000 0.478 67 W N 0.162 120.994 121.300 -0.780 0.000 2.409 67 W HA -0.064 4.596 4.660 -0.000 0.000 0.299 67 W C 1.352 177.600 176.519 -0.451 0.000 1.203 67 W CA 0.847 57.531 57.345 -1.102 0.000 1.298 67 W CB -0.635 28.323 29.460 -0.835 0.000 1.127 67 W HN 0.144 nan 8.180 nan 0.000 0.528 68 L N 1.354 122.238 121.223 -0.565 0.000 2.131 68 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 68 L C 2.607 179.268 176.870 -0.348 0.000 1.092 68 L CA 1.850 56.328 54.840 -0.603 0.000 0.759 68 L CB -1.424 40.420 42.059 -0.359 0.000 0.903 68 L HN -0.046 nan 8.230 nan 0.000 0.435 69 R N 0.304 120.675 120.500 -0.215 0.000 2.092 69 R HA 0.007 4.347 4.340 -0.001 0.000 0.231 69 R C 1.834 178.089 176.300 -0.076 0.000 1.119 69 R CA 1.287 57.325 56.100 -0.104 0.000 0.970 69 R CB -0.656 29.624 30.300 -0.033 0.000 0.864 69 R HN 0.260 nan 8.270 nan 0.000 0.440 70 A N -0.745 122.034 122.820 -0.069 0.000 2.250 70 A HA 0.284 4.604 4.320 -0.001 0.000 0.208 70 A C 1.228 178.798 177.584 -0.024 0.000 1.254 70 A CA 0.779 52.845 52.037 0.049 0.000 0.858 70 A CB -1.024 18.145 19.000 0.282 0.000 0.820 70 A HN 0.570 nan 8.150 nan 0.000 0.484 71 G N -2.383 106.344 108.800 -0.122 0.000 2.175 71 G HA2 0.142 4.102 3.960 -0.001 0.000 0.244 71 G HA3 0.142 4.102 3.960 -0.001 0.000 0.244 71 G C 1.341 176.095 174.900 -0.243 0.000 0.982 71 G CA 0.481 45.501 45.100 -0.134 0.000 0.641 71 G HN 2.153 nan 8.290 nan 0.000 0.527 72 G N -0.331 108.184 108.800 -0.475 0.000 2.314 72 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.292 72 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.292 72 G C -0.097 174.571 174.900 -0.386 0.000 1.059 72 G CA 0.772 45.356 45.100 -0.858 0.000 0.982 72 G HN 0.985 nan 8.290 nan 0.000 0.505 73 D N 0.189 120.593 120.400 0.007 0.000 2.374 73 D HA 0.283 4.923 4.640 -0.001 0.000 0.240 73 D C 1.630 178.307 176.300 0.628 0.000 1.229 73 D CA 0.566 54.738 54.000 0.286 0.000 0.895 73 D CB 0.731 41.678 40.800 0.245 0.000 1.046 73 D HN 0.164 nan 8.370 nan 0.000 0.498 74 T N 3.345 118.159 114.554 0.432 0.000 2.996 74 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 74 T C 1.589 176.319 174.700 0.050 0.000 1.126 74 T CA 1.249 63.536 62.100 0.312 0.000 1.103 74 T CB 0.156 69.097 68.868 0.121 0.000 0.870 74 T HN 0.397 nan 8.240 nan 0.000 0.528 75 R N 0.138 120.690 120.500 0.087 0.000 2.146 75 R HA 0.238 4.577 4.340 -0.001 0.000 0.206 75 R C 1.122 177.437 176.300 0.026 0.000 1.049 75 R CA 0.098 56.209 56.100 0.018 0.000 1.029 75 R CB -0.008 30.308 30.300 0.027 0.000 0.949 75 R HN 0.403 nan 8.270 nan 0.000 0.471 79 Q N 0.049 119.781 119.800 -0.114 0.000 2.224 79 Q HA 0.054 4.394 4.340 -0.001 0.000 0.203 79 Q C 0.708 176.481 176.000 -0.378 0.000 0.970 79 Q CA 1.481 57.107 55.803 -0.294 0.000 0.865 79 Q CB -0.064 28.388 28.738 -0.476 0.000 0.922 79 Q HN 0.183 nan 8.270 nan 0.000 0.445 80 F N -0.789 119.136 119.950 -0.042 0.000 2.797 80 F HA 0.254 4.781 4.527 -0.001 0.000 0.302 80 F C 1.458 177.237 175.800 -0.036 0.000 1.130 80 F CA 0.476 58.466 58.000 -0.016 0.000 1.387 80 F CB 0.321 39.331 39.000 0.017 0.000 1.107 80 F HN 0.083 nan 8.300 nan 0.000 0.577 81 G N 1.235 110.069 108.800 0.056 0.000 2.143 81 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.248 81 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.248 81 G C 0.232 175.140 174.900 0.014 0.000 0.991 81 G CA -0.142 44.970 45.100 0.020 0.000 0.689 81 G HN 0.363 nan 8.290 nan 0.000 0.522 82 I N 1.487 122.048 120.570 -0.015 0.000 2.363 82 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 82 I C -0.320 175.726 176.117 -0.119 0.000 1.075 82 I CA -0.316 60.938 61.300 -0.077 0.000 1.333 82 I CB 0.446 38.315 38.000 -0.218 0.000 1.415 82 I HN -0.012 nan 8.210 nan 0.000 0.502 83 D N 6.037 126.414 120.400 -0.039 0.000 2.249 83 D HA 0.450 5.090 4.640 -0.001 0.000 0.246 83 D C -0.023 176.237 176.300 -0.067 0.000 1.114 83 D CA -0.138 53.783 54.000 -0.132 0.000 0.854 83 D CB 1.513 42.218 40.800 -0.158 0.000 1.132 83 D HN 0.592 nan 8.370 nan 0.000 0.461 84 A N 3.444 126.152 122.820 -0.186 0.000 2.276 84 A HA 0.309 4.629 4.320 -0.001 0.000 0.300 84 A C -0.759 176.820 177.584 -0.008 0.000 1.235 84 A CA -0.713 51.304 52.037 -0.033 0.000 0.867 84 A CB 0.440 19.365 19.000 -0.125 0.000 1.137 84 A HN 0.606 nan 8.150 nan 0.000 0.527 85 W N 3.711 125.074 121.300 0.106 0.000 2.347 85 W HA 0.225 4.884 4.660 -0.001 0.000 0.321 85 W C 0.468 177.082 176.519 0.159 0.000 0.971 85 W CA -0.310 57.100 57.345 0.109 0.000 1.508 85 W CB 0.767 30.245 29.460 0.029 0.000 1.299 85 W HN 0.926 nan 8.180 nan 0.000 0.399 89 G N 1.295 110.077 108.800 -0.029 0.000 2.707 89 G HA2 0.042 4.001 3.960 -0.001 0.000 0.686 89 G HA3 0.042 4.001 3.960 -0.001 0.000 0.686 89 G C 0.710 175.605 174.900 -0.008 0.000 1.315 89 G CA 0.029 45.125 45.100 -0.006 0.000 0.832 89 G HN 0.834 nan 8.290 nan 0.000 0.573 90 A N -0.492 122.341 122.820 0.022 0.000 2.015 90 A HA 0.165 4.485 4.320 -0.001 0.000 0.219 90 A C 1.912 179.527 177.584 0.050 0.000 1.163 90 A CA 2.449 54.504 52.037 0.028 0.000 0.646 90 A CB -0.293 18.750 19.000 0.072 0.000 0.806 90 A HN 1.423 nan 8.150 nan 0.000 0.448 91 D N -2.506 117.950 120.400 0.093 0.000 2.369 91 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 91 D C 0.110 176.427 176.300 0.029 0.000 1.077 91 D CA 0.309 54.393 54.000 0.140 0.000 0.842 91 D CB -0.853 40.117 40.800 0.283 0.000 0.947 91 D HN 0.375 nan 8.370 nan 0.000 0.509 92 N N -1.224 117.458 118.700 -0.029 0.000 2.782 92 N HA -0.244 4.495 4.740 -0.001 0.000 0.251 92 N C -0.727 174.620 175.510 -0.273 0.000 1.101 92 N CA 0.766 53.730 53.050 -0.142 0.000 0.764 92 N CB -1.947 36.392 38.487 -0.246 0.000 1.122 92 N HN 0.298 nan 8.380 nan 0.000 0.561 93 Y N -1.139 119.204 120.300 0.071 0.000 2.557 93 Y HA 0.439 4.988 4.550 -0.000 0.000 0.247 93 Y C 1.763 177.728 175.900 0.109 0.000 1.164 93 Y CA 0.356 58.464 58.100 0.013 0.000 1.218 93 Y CB 0.853 39.367 38.460 0.090 0.000 1.210 93 Y HN 0.198 nan 8.280 nan 0.000 0.529 94 G N -0.009 109.010 108.800 0.365 0.000 2.213 94 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.236 94 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.236 94 G C -0.039 174.886 174.900 0.042 0.000 0.991 94 G CA -0.340 44.920 45.100 0.267 0.000 0.629 94 G HN 0.251 nan 8.290 nan 0.000 0.517 95 N N 0.725 119.457 118.700 0.054 0.000 2.422 95 N HA 0.500 5.240 4.740 -0.001 0.000 0.264 95 N C -0.247 175.326 175.510 0.105 0.000 1.063 95 N CA 0.139 53.217 53.050 0.047 0.000 0.959 95 N CB 2.183 40.643 38.487 -0.045 0.000 1.087 95 N HN 0.180 nan 8.380 nan 0.000 0.483 96 V N 1.937 121.859 119.914 0.014 0.000 2.680 96 V HA 0.198 4.318 4.120 -0.001 0.000 0.309 96 V C 0.335 176.197 176.094 -0.387 0.000 1.052 96 V CA -0.977 61.228 62.300 -0.158 0.000 0.908 96 V CB 2.267 33.920 31.823 -0.283 0.000 1.001 96 V HN 0.480 nan 8.190 nan 0.000 0.431 97 Q N 2.199 121.772 119.800 -0.378 0.000 2.330 97 Q HA 0.281 4.620 4.340 -0.001 0.000 0.279 97 Q C -1.430 174.432 176.000 -0.231 0.000 1.024 97 Q CA 0.530 56.033 55.803 -0.500 0.000 0.900 97 Q CB 0.634 29.109 28.738 -0.439 0.000 1.221 97 Q HN 0.528 nan 8.270 nan 0.000 0.396 98 F N 0.795 120.817 119.950 0.121 0.000 2.496 98 F HA 0.247 4.773 4.527 -0.000 0.000 0.341 98 F C 0.702 176.677 175.800 0.292 0.000 1.134 98 F CA -0.497 57.640 58.000 0.229 0.000 0.968 98 F CB 1.764 40.893 39.000 0.216 0.000 1.205 98 F HN 0.277 nan 8.300 nan 0.000 0.436 99 T N 1.477 116.324 114.554 0.488 0.000 2.889 99 T HA 0.917 5.266 4.350 -0.001 0.000 0.278 99 T C -0.278 174.595 174.700 0.289 0.000 0.995 99 T CA -0.507 61.843 62.100 0.416 0.000 0.966 99 T CB 1.554 70.668 68.868 0.411 0.000 1.237 99 T HN 0.773 nan 8.240 nan 0.000 0.591 100 G N 0.473 109.458 108.800 0.308 0.000 2.718 100 G HA2 0.641 4.601 3.960 -0.001 0.000 0.295 100 G HA3 0.641 4.601 3.960 -0.001 0.000 0.295 100 G C -2.085 173.050 174.900 0.392 0.000 1.421 100 G CA -0.719 44.548 45.100 0.277 0.000 0.902 100 G HN 0.821 nan 8.290 nan 0.000 0.501 101 Y N -0.502 119.889 120.300 0.150 0.000 2.597 101 Y HA 0.860 5.410 4.550 -0.000 0.000 0.340 101 Y C -1.140 174.915 175.900 0.259 0.000 1.097 101 Y CA -2.393 55.841 58.100 0.222 0.000 1.037 101 Y CB 1.205 39.766 38.460 0.169 0.000 1.305 101 Y HN 1.104 nan 8.280 nan 0.000 0.463 102 Y N -1.748 118.532 120.300 -0.034 0.000 2.818 102 Y HA 0.850 5.399 4.550 -0.001 0.000 0.322 102 Y C -1.472 174.462 175.900 0.057 0.000 1.323 102 Y CA -2.096 55.888 58.100 -0.193 0.000 1.090 102 Y CB 0.976 39.318 38.460 -0.198 0.000 1.328 102 Y HN 0.605 nan 8.280 nan 0.000 0.482 103 T N 4.462 118.939 114.554 -0.128 0.000 2.874 103 T HA 0.402 4.752 4.350 -0.001 0.000 0.321 103 T C -2.912 171.682 174.700 -0.176 0.000 1.075 103 T CA -1.316 60.729 62.100 -0.091 0.000 0.966 103 T CB 0.774 69.768 68.868 0.209 0.000 1.001 103 T HN 0.398 nan 8.240 nan 0.000 0.476 104 P HA 0.274 nan 4.420 nan 0.000 0.279 104 P C -0.669 176.617 177.300 -0.023 0.000 1.239 104 P CA -0.431 62.553 63.100 -0.195 0.000 0.789 104 P CB 1.075 32.596 31.700 -0.298 0.000 0.933 105 V N 5.268 125.212 119.914 0.049 0.000 2.318 105 V HA 0.269 4.388 4.120 -0.001 0.000 0.271 105 V C 0.686 176.763 176.094 -0.028 0.000 1.030 105 V CA -0.391 61.929 62.300 0.033 0.000 0.844 105 V CB 0.336 32.186 31.823 0.045 0.000 1.015 105 V HN 0.403 nan 8.190 nan 0.000 0.460 106 I N 4.227 124.731 120.570 -0.110 0.000 2.359 106 I HA 0.355 4.525 4.170 -0.001 0.000 0.294 106 I C 0.332 176.360 176.117 -0.149 0.000 0.987 106 I CA -0.349 60.880 61.300 -0.118 0.000 1.225 106 I CB 1.608 39.507 38.000 -0.168 0.000 1.366 106 I HN 0.597 nan 8.210 nan 0.000 0.466 107 Q N 5.318 125.098 119.800 -0.032 0.000 2.288 107 Q HA 0.610 4.950 4.340 -0.001 0.000 0.258 107 Q C -0.967 175.070 176.000 0.062 0.000 0.957 107 Q CA -0.270 55.543 55.803 0.016 0.000 0.919 107 Q CB 1.119 29.961 28.738 0.174 0.000 1.185 107 Q HN 0.831 nan 8.270 nan 0.000 0.408 108 A N 4.142 126.834 122.820 -0.213 0.000 2.588 108 A HA 0.850 5.169 4.320 -0.001 0.000 0.290 108 A C -1.485 175.840 177.584 -0.432 0.000 1.136 108 A CA -0.893 50.982 52.037 -0.270 0.000 0.681 108 A CB 1.634 20.466 19.000 -0.280 0.000 1.282 108 A HN 0.683 nan 8.150 nan 0.000 0.421 109 R N -0.867 119.474 120.500 -0.265 0.000 2.837 109 R HA 0.423 4.763 4.340 -0.001 0.000 0.271 109 R C -0.036 176.356 176.300 0.154 0.000 0.993 109 R CA -0.586 55.449 56.100 -0.109 0.000 0.931 109 R CB 0.734 30.825 30.300 -0.347 0.000 1.206 109 R HN 0.935 nan 8.270 nan 0.000 0.474 110 H N -0.420 118.775 119.070 0.208 0.000 2.423 110 H HA -0.023 4.532 4.556 -0.001 0.000 0.297 110 H C 0.474 175.965 175.328 0.272 0.000 1.075 110 H CA 1.716 57.871 56.048 0.178 0.000 1.342 110 H CB 0.366 30.105 29.762 -0.038 0.000 1.395 110 H HN 0.550 nan 8.280 nan 0.000 0.530 111 T N -0.737 113.977 114.554 0.266 0.000 2.863 111 T HA 0.405 4.755 4.350 -0.001 0.000 0.285 111 T C -0.313 174.285 174.700 -0.170 0.000 1.009 111 T CA -1.387 60.764 62.100 0.086 0.000 0.989 111 T CB 2.233 71.117 68.868 0.028 0.000 1.004 111 T HN 0.319 nan 8.240 nan 0.000 0.455 112 R N 2.530 122.603 120.500 -0.712 0.000 2.449 112 R HA 0.423 4.763 4.340 -0.001 0.000 0.296 112 R C -0.357 175.812 176.300 -0.219 0.000 1.047 112 R CA -0.458 55.248 56.100 -0.657 0.000 1.018 112 R CB -0.029 29.693 30.300 -0.963 0.000 0.962 112 R HN 0.893 nan 8.270 nan 0.000 0.428 113 Q N 2.062 121.845 119.800 -0.029 0.000 2.378 113 Q HA 0.395 4.735 4.340 -0.001 0.000 0.262 113 Q C -0.159 175.923 176.000 0.136 0.000 0.978 113 Q CA -0.624 55.206 55.803 0.045 0.000 0.918 113 Q CB 1.695 30.471 28.738 0.062 0.000 1.415 113 Q HN 0.782 nan 8.270 nan 0.000 0.409 114 G N 2.899 111.723 108.800 0.039 0.000 2.602 114 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.310 114 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.310 114 G C 0.557 175.405 174.900 -0.086 0.000 1.183 114 G CA 0.638 45.737 45.100 -0.001 0.000 0.979 114 G HN 0.682 nan 8.290 nan 0.000 0.545 115 E N 0.712 120.781 120.200 -0.218 0.000 2.358 115 E HA 0.109 4.459 4.350 -0.001 0.000 0.195 115 E C 0.893 177.269 176.600 -0.375 0.000 1.010 115 E CA 0.381 56.583 56.400 -0.330 0.000 0.856 115 E CB -0.047 29.385 29.700 -0.446 0.000 0.795 115 E HN 0.392 nan 8.360 nan 0.000 0.504 116 F N 1.900 121.841 119.950 -0.014 0.000 2.509 116 F HA 0.144 4.670 4.527 -0.001 0.000 0.350 116 F C 1.351 177.083 175.800 -0.114 0.000 1.220 116 F CA 0.050 58.053 58.000 0.005 0.000 1.151 116 F CB 0.490 39.522 39.000 0.053 0.000 1.379 116 F HN -0.233 nan 8.300 nan 0.000 0.610 117 Q N 1.840 121.513 119.800 -0.212 0.000 2.093 117 Q HA 0.134 4.474 4.340 -0.001 0.000 0.217 117 Q C -1.054 174.715 176.000 -0.385 0.000 0.785 117 Q CA -0.010 55.579 55.803 -0.356 0.000 1.038 117 Q CB 0.649 29.071 28.738 -0.528 0.000 1.190 117 Q HN 0.565 nan 8.270 nan 0.000 0.468 118 Y N 1.312 121.789 120.300 0.295 0.000 2.478 118 Y HA 0.421 4.971 4.550 -0.001 0.000 0.329 118 Y C -2.199 173.820 175.900 0.198 0.000 0.967 118 Y CA -3.071 55.164 58.100 0.224 0.000 1.255 118 Y CB 0.900 39.445 38.460 0.141 0.000 1.103 118 Y HN -0.080 nan 8.280 nan 0.000 0.497 119 P HA 0.130 nan 4.420 nan 0.000 0.268 119 P C -0.412 176.865 177.300 -0.040 0.000 1.205 119 P CA 0.236 63.203 63.100 -0.222 0.000 0.771 119 P CB 0.884 32.352 31.700 -0.388 0.000 0.858 120 I N 3.706 124.193 120.570 -0.137 0.000 2.382 120 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 120 I C -0.268 175.929 176.117 0.133 0.000 1.002 120 I CA -0.782 60.629 61.300 0.185 0.000 1.135 120 I CB 0.721 38.856 38.000 0.226 0.000 1.288 120 I HN 0.290 nan 8.210 nan 0.000 0.448 121 Y N 5.381 125.979 120.300 0.496 0.000 2.354 121 Y HA 0.532 5.082 4.550 -0.000 0.000 0.322 121 Y C 0.746 176.915 175.900 0.448 0.000 1.253 121 Y CA -0.635 57.751 58.100 0.475 0.000 1.272 121 Y CB 0.942 39.769 38.460 0.612 0.000 1.255 121 Y HN 0.528 nan 8.280 nan 0.000 0.500 125 P HA 0.141 nan 4.420 nan 0.000 0.274 125 P C 0.675 177.857 177.300 -0.197 0.000 1.264 125 P CA -0.119 62.858 63.100 -0.205 0.000 0.795 125 P CB 0.981 32.607 31.700 -0.124 0.000 1.064 126 K N 0.378 120.706 120.400 -0.121 0.000 2.020 126 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 126 K C 2.168 178.711 176.600 -0.094 0.000 1.050 126 K CA 2.136 58.366 56.287 -0.095 0.000 0.929 126 K CB -0.618 31.845 32.500 -0.061 0.000 0.714 126 K HN 0.523 nan 8.250 nan 0.000 0.443 127 R N -0.610 119.837 120.500 -0.088 0.000 2.276 127 R HA 0.077 4.417 4.340 -0.001 0.000 0.203 127 R C 1.906 178.146 176.300 -0.099 0.000 1.017 127 R CA 1.295 57.350 56.100 -0.075 0.000 1.010 127 R CB -0.282 29.985 30.300 -0.054 0.000 0.900 127 R HN 0.192 nan 8.270 nan 0.000 0.469 128 G N 0.968 109.670 108.800 -0.164 0.000 2.623 128 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.214 128 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.214 128 G C 1.322 176.100 174.900 -0.202 0.000 1.138 128 G CA -0.335 44.631 45.100 -0.224 0.000 0.794 128 G HN 0.227 nan 8.290 nan 0.000 0.535 129 R N -0.293 120.111 120.500 -0.159 0.000 2.313 129 R HA 0.298 4.638 4.340 -0.001 0.000 0.199 129 R C 1.794 178.129 176.300 0.059 0.000 0.958 129 R CA -0.133 55.951 56.100 -0.026 0.000 1.047 129 R CB -0.038 30.240 30.300 -0.037 0.000 0.955 129 R HN 0.328 nan 8.270 nan 0.000 0.481 130 L N -0.105 121.124 121.223 0.009 0.000 2.270 130 L HA 0.039 4.379 4.340 -0.001 0.000 0.210 130 L C 0.656 177.599 176.870 0.121 0.000 1.104 130 L CA 0.332 55.189 54.840 0.028 0.000 0.804 130 L CB -0.060 41.994 42.059 -0.008 0.000 0.937 130 L HN -0.039 nan 8.230 nan 0.000 0.450 131 S N 0.677 116.414 115.700 0.061 0.000 2.552 131 S HA 0.093 4.562 4.470 -0.001 0.000 0.289 131 S C 0.565 175.153 174.600 -0.020 0.000 1.304 131 S CA -0.406 57.801 58.200 0.012 0.000 1.063 131 S CB 0.704 63.852 63.200 -0.087 0.000 0.848 131 S HN 0.387 nan 8.310 nan 0.000 0.499 132 S N 2.927 118.510 115.700 -0.194 0.000 2.645 132 S HA 0.341 4.811 4.470 -0.001 0.000 0.266 132 S C 1.173 175.540 174.600 -0.387 0.000 1.258 132 S CA -0.879 57.040 58.200 -0.468 0.000 0.990 132 S CB 0.751 63.477 63.200 -0.790 0.000 0.967 132 S HN 0.773 nan 8.310 nan 0.000 0.556 133 R N 0.430 120.703 120.500 -0.379 0.000 2.083 133 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 133 R C 2.330 178.225 176.300 -0.675 0.000 1.137 133 R CA 1.685 57.484 56.100 -0.501 0.000 0.951 133 R CB -1.192 28.928 30.300 -0.300 0.000 0.851 133 R HN 0.843 nan 8.270 nan 0.000 0.434 134 A N 0.927 123.494 122.820 -0.422 0.000 1.940 134 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 134 A C 1.894 179.399 177.584 -0.133 0.000 1.176 134 A CA 1.818 53.717 52.037 -0.231 0.000 0.631 134 A CB -0.422 18.504 19.000 -0.123 0.000 0.814 134 A HN 0.581 nan 8.150 nan 0.000 0.446 135 E N -0.448 119.645 120.200 -0.178 0.000 2.107 135 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 135 E C 1.813 178.338 176.600 -0.125 0.000 0.982 135 E CA 0.974 57.305 56.400 -0.116 0.000 0.809 135 E CB -0.232 29.395 29.700 -0.121 0.000 0.756 135 E HN 0.701 nan 8.360 nan 0.000 0.459 136 I N 0.455 120.867 120.570 -0.264 0.000 2.394 136 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 136 I C 1.887 177.988 176.117 -0.027 0.000 1.136 136 I CA 0.775 61.873 61.300 -0.337 0.000 1.425 136 I CB -0.153 37.359 38.000 -0.812 0.000 1.079 136 I HN 0.118 nan 8.210 nan 0.000 0.425 137 Y N 0.879 121.133 120.300 -0.077 0.000 2.293 137 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 137 Y C 2.612 178.558 175.900 0.076 0.000 1.137 137 Y CA 0.646 58.785 58.100 0.064 0.000 1.202 137 Y CB -0.974 37.538 38.460 0.086 0.000 0.990 137 Y HN 0.125 nan 8.280 nan 0.000 0.537 138 A N -1.011 121.925 122.820 0.195 0.000 2.169 138 A HA 0.382 4.702 4.320 -0.001 0.000 0.212 138 A C 1.751 179.397 177.584 0.104 0.000 1.153 138 A CA 1.009 53.122 52.037 0.127 0.000 0.756 138 A CB -0.690 18.358 19.000 0.080 0.000 0.813 138 A HN 0.540 nan 8.150 nan 0.000 0.471 139 G N -2.097 106.761 108.800 0.098 0.000 2.237 139 G HA2 0.143 4.102 3.960 -0.001 0.000 0.153 139 G HA3 0.143 4.102 3.960 -0.001 0.000 0.153 139 G C 0.785 175.710 174.900 0.041 0.000 1.039 139 G CA 0.471 45.629 45.100 0.096 0.000 0.719 139 G HN 1.161 nan 8.290 nan 0.000 0.491 140 A N -0.783 122.021 122.820 -0.028 0.000 2.015 140 A HA 0.526 4.845 4.320 -0.001 0.000 0.219 140 A C 1.328 178.879 177.584 -0.054 0.000 1.163 140 A CA 1.018 53.023 52.037 -0.053 0.000 0.646 140 A CB 0.032 18.971 19.000 -0.102 0.000 0.806 140 A HN 0.724 nan 8.150 nan 0.000 0.448 141 L N -0.347 120.828 121.223 -0.080 0.000 2.334 141 L HA 0.350 4.690 4.340 -0.001 0.000 0.275 141 L C 0.707 177.690 176.870 0.188 0.000 1.036 141 L CA -0.595 54.233 54.840 -0.021 0.000 0.807 141 L CB 1.659 43.596 42.059 -0.203 0.000 1.231 141 L HN 0.170 nan 8.230 nan 0.000 0.438 142 S N 0.135 116.016 115.700 0.303 0.000 2.579 142 S HA 0.002 4.472 4.470 -0.001 0.000 0.275 142 S C 0.595 175.395 174.600 0.334 0.000 1.345 142 S CA -0.469 57.912 58.200 0.302 0.000 1.031 142 S CB 0.650 64.024 63.200 0.290 0.000 0.892 142 S HN 0.629 nan 8.310 nan 0.000 0.529 143 D N 1.735 122.260 120.400 0.209 0.000 2.350 143 D HA -0.056 4.584 4.640 -0.001 0.000 0.216 143 D C 1.647 177.994 176.300 0.078 0.000 0.968 143 D CA 0.907 55.013 54.000 0.177 0.000 0.894 143 D CB 0.022 40.913 40.800 0.151 0.000 0.909 143 D HN 0.753 nan 8.370 nan 0.000 0.520 144 K N -0.505 119.871 120.400 -0.041 0.000 2.486 144 K HA -0.069 4.251 4.320 -0.001 0.000 0.194 144 K C 0.556 176.964 176.600 -0.321 0.000 1.033 144 K CA 0.655 56.812 56.287 -0.215 0.000 1.004 144 K CB -0.115 32.181 32.500 -0.340 0.000 0.798 144 K HN 0.155 nan 8.250 nan 0.000 0.495 145 Y N 1.402 121.765 120.300 0.104 0.000 2.458 145 Y HA 0.341 4.891 4.550 -0.000 0.000 0.256 145 Y C 0.471 176.447 175.900 0.127 0.000 1.159 145 Y CA -0.807 57.370 58.100 0.129 0.000 1.261 145 Y CB 0.218 38.783 38.460 0.174 0.000 1.119 145 Y HN -0.071 nan 8.280 nan 0.000 0.524 146 I N 0.745 121.358 120.570 0.071 0.000 2.428 146 I HA 0.038 4.208 4.170 -0.001 0.000 0.289 146 I C 0.689 176.757 176.117 -0.080 0.000 1.019 146 I CA 0.122 61.301 61.300 -0.203 0.000 1.351 146 I CB 1.571 39.338 38.000 -0.387 0.000 1.412 146 I HN 0.145 nan 8.210 nan 0.000 0.513 147 L N 5.328 126.524 121.223 -0.046 0.000 2.388 147 L HA 0.448 4.787 4.340 -0.001 0.000 0.209 147 L C 0.700 177.695 176.870 0.208 0.000 1.061 147 L CA 0.275 55.180 54.840 0.109 0.000 0.834 147 L CB 0.074 42.206 42.059 0.122 0.000 1.029 147 L HN 0.767 nan 8.230 nan 0.000 0.473 148 A N -1.690 121.165 122.820 0.060 0.000 2.586 148 A HA 0.644 4.963 4.320 -0.001 0.000 0.290 148 A C -2.178 175.301 177.584 -0.175 0.000 1.086 148 A CA -0.400 51.682 52.037 0.075 0.000 0.665 148 A CB 0.680 19.799 19.000 0.199 0.000 1.279 148 A HN 0.001 nan 8.150 nan 0.000 0.423 149 Y N 1.223 121.585 120.300 0.103 0.000 2.326 149 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 149 Y C 0.965 176.995 175.900 0.216 0.000 0.962 149 Y CA -0.050 58.131 58.100 0.136 0.000 1.167 149 Y CB 2.083 40.617 38.460 0.123 0.000 1.148 149 Y HN 0.826 nan 8.280 nan 0.000 0.463 150 S N 0.618 116.547 115.700 0.382 0.000 2.681 150 S HA 0.214 4.684 4.470 -0.001 0.000 0.270 150 S C 0.575 175.498 174.600 0.539 0.000 1.209 150 S CA -0.679 57.772 58.200 0.418 0.000 0.988 150 S CB 0.899 64.239 63.200 0.233 0.000 1.006 150 S HN 0.726 nan 8.310 nan 0.000 0.558 151 N N -0.381 118.541 118.700 0.370 0.000 2.268 151 N HA 0.193 4.933 4.740 -0.001 0.000 0.204 151 N C -0.423 175.198 175.510 0.184 0.000 1.124 151 N CA -0.284 52.822 53.050 0.094 0.000 0.838 151 N CB 0.265 38.546 38.487 -0.343 0.000 0.994 151 N HN 0.461 nan 8.380 nan 0.000 0.489 152 S N -0.092 115.704 115.700 0.161 0.000 2.592 152 S HA 0.434 4.904 4.470 -0.001 0.000 0.275 152 S C -1.060 173.346 174.600 -0.324 0.000 1.169 152 S CA -0.844 57.274 58.200 -0.137 0.000 0.958 152 S CB 0.540 63.719 63.200 -0.036 0.000 1.095 152 S HN 0.179 nan 8.310 nan 0.000 0.471 156 N N 0.623 119.381 118.700 0.097 0.000 2.166 156 N HA -0.037 4.703 4.740 -0.001 0.000 0.186 156 N C 1.501 177.108 175.510 0.161 0.000 1.019 156 N CA 0.696 53.818 53.050 0.119 0.000 0.856 156 N CB -0.262 38.343 38.487 0.197 0.000 0.993 156 N HN 0.180 nan 8.380 nan 0.000 0.426 157 F N 1.305 121.304 119.950 0.082 0.000 2.163 157 F HA 0.135 4.662 4.527 -0.001 0.000 0.297 157 F C 1.117 176.965 175.800 0.080 0.000 1.094 157 F CA 0.428 58.487 58.000 0.098 0.000 1.290 157 F CB 0.016 39.084 39.000 0.114 0.000 1.017 157 F HN -0.153 nan 8.300 nan 0.000 0.483 161 V N 2.276 122.071 119.914 -0.199 0.000 2.453 161 V HA -0.141 3.979 4.120 -0.001 0.000 0.247 161 V C 2.377 178.420 176.094 -0.084 0.000 1.048 161 V CA 1.452 63.643 62.300 -0.181 0.000 1.049 161 V CB -0.237 31.521 31.823 -0.109 0.000 0.672 161 V HN 0.212 nan 8.190 nan 0.000 0.457 162 Q N 0.056 119.852 119.800 -0.006 0.000 2.224 162 Q HA 0.006 4.346 4.340 -0.001 0.000 0.203 162 Q C 2.088 178.149 176.000 0.102 0.000 0.970 162 Q CA 1.332 57.177 55.803 0.069 0.000 0.865 162 Q CB -0.385 28.352 28.738 -0.002 0.000 0.922 162 Q HN 0.774 nan 8.270 nan 0.000 0.445 163 G N 0.209 109.086 108.800 0.128 0.000 2.254 163 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.225 163 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.225 163 G C 0.371 175.505 174.900 0.390 0.000 1.003 163 G CA 0.564 45.815 45.100 0.252 0.000 0.622 163 G HN 0.705 nan 8.290 nan 0.000 0.507 164 S N -1.710 114.137 115.700 0.244 0.000 2.683 164 S HA 0.916 5.386 4.470 -0.001 0.000 0.269 164 S C -0.319 174.191 174.600 -0.150 0.000 1.165 164 S CA 0.368 58.600 58.200 0.054 0.000 0.840 164 S CB 1.608 64.780 63.200 -0.046 0.000 1.169 164 S HN 2.281 nan 8.310 nan 0.000 0.490 165 G N -0.524 108.072 108.800 -0.339 0.000 2.404 165 G HA2 0.471 4.431 3.960 -0.001 0.000 0.298 165 G HA3 0.471 4.431 3.960 -0.001 0.000 0.298 165 G C -2.313 172.408 174.900 -0.299 0.000 1.577 165 G CA -0.799 44.144 45.100 -0.262 0.000 0.847 165 G HN 0.610 nan 8.290 nan 0.000 0.598 166 Y N 0.441 120.715 120.300 -0.044 0.000 2.319 166 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 166 Y C 0.815 176.533 175.900 -0.302 0.000 1.133 166 Y CA -0.486 57.585 58.100 -0.049 0.000 1.265 166 Y CB 1.244 39.740 38.460 0.060 0.000 1.218 166 Y HN 0.223 nan 8.280 nan 0.000 0.508 167 I N 3.351 123.755 120.570 -0.277 0.000 2.355 167 I HA 0.105 4.275 4.170 -0.001 0.000 0.288 167 I C -0.574 175.242 176.117 -0.502 0.000 0.999 167 I CA -0.816 60.108 61.300 -0.626 0.000 1.163 167 I CB 1.095 38.348 38.000 -1.246 0.000 1.316 167 I HN 0.600 nan 8.210 nan 0.000 0.454 168 D N 5.049 125.202 120.400 -0.412 0.000 2.359 168 D HA 0.291 4.931 4.640 -0.001 0.000 0.230 168 D C 0.432 176.510 176.300 -0.370 0.000 1.118 168 D CA -0.201 53.639 54.000 -0.267 0.000 0.844 168 D CB 0.676 41.402 40.800 -0.123 0.000 1.059 168 D HN 0.260 nan 8.370 nan 0.000 0.493 169 F N 2.348 122.226 119.950 -0.120 0.000 2.811 169 F HA 0.224 4.751 4.527 -0.001 0.000 0.301 169 F C 2.201 177.920 175.800 -0.134 0.000 1.151 169 F CA 0.368 58.263 58.000 -0.176 0.000 1.412 169 F CB -0.056 38.835 39.000 -0.182 0.000 1.113 169 F HN 0.660 nan 8.300 nan 0.000 0.579 170 G N 1.407 110.234 108.800 0.044 0.000 2.321 170 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.287 170 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.287 170 G C 0.406 175.330 174.900 0.041 0.000 1.018 170 G CA 0.877 45.995 45.100 0.030 0.000 0.855 170 G HN 0.520 nan 8.290 nan 0.000 0.507 171 D N -2.522 117.914 120.400 0.061 0.000 2.500 171 D HA 0.403 5.042 4.640 -0.001 0.000 0.217 171 D C 1.658 177.973 176.300 0.025 0.000 1.159 171 D CA 0.701 54.727 54.000 0.042 0.000 0.828 171 D CB -0.225 40.606 40.800 0.052 0.000 1.039 171 D HN 1.392 nan 8.370 nan 0.000 0.512 172 G N 0.702 109.513 108.800 0.019 0.000 2.391 172 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.204 172 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.204 172 G C 0.437 175.323 174.900 -0.023 0.000 1.012 172 G CA 0.094 45.190 45.100 -0.007 0.000 0.651 172 G HN 0.819 nan 8.290 nan 0.000 0.494 173 S N 1.885 117.588 115.700 0.005 0.000 2.568 173 S HA 0.553 5.023 4.470 -0.001 0.000 0.282 173 S C -1.703 172.872 174.600 -0.041 0.000 1.338 173 S CA -0.348 57.849 58.200 -0.005 0.000 1.045 173 S CB 1.054 64.285 63.200 0.051 0.000 0.873 173 S HN 0.321 nan 8.310 nan 0.000 0.516 174 P HA 0.197 nan 4.420 nan 0.000 0.269 174 P C -0.823 176.435 177.300 -0.071 0.000 1.217 174 P CA -0.513 62.358 63.100 -0.383 0.000 0.783 174 P CB 0.194 31.398 31.700 -0.826 0.000 0.898 175 L N 2.697 123.913 121.223 -0.011 0.000 2.462 175 L HA 0.109 4.449 4.340 -0.001 0.000 0.272 175 L C 0.910 178.085 176.870 0.508 0.000 1.166 175 L CA 0.652 55.620 54.840 0.212 0.000 0.880 175 L CB -0.795 41.321 42.059 0.094 0.000 1.142 175 L HN 0.341 nan 8.230 nan 0.000 0.473 176 N N 2.827 121.782 118.700 0.425 0.000 2.419 176 N HA 0.077 4.817 4.740 -0.001 0.000 0.264 176 N C -1.021 174.795 175.510 0.510 0.000 1.031 176 N CA -0.422 52.941 53.050 0.522 0.000 0.951 176 N CB 0.557 39.399 38.487 0.592 0.000 1.101 176 N HN 0.316 nan 8.380 nan 0.000 0.488 177 F N 5.360 125.516 119.950 0.344 0.000 2.438 177 F HA 0.328 4.855 4.527 -0.001 0.000 0.360 177 F C -0.685 175.272 175.800 0.260 0.000 1.118 177 F CA -0.855 57.163 58.000 0.031 0.000 1.164 177 F CB -0.073 38.812 39.000 -0.191 0.000 1.131 177 F HN 0.285 nan 8.300 nan 0.000 0.527 178 F N 5.331 124.867 119.950 -0.690 0.000 2.462 178 F HA 0.199 4.726 4.527 -0.001 0.000 0.354 178 F C 0.800 176.143 175.800 -0.762 0.000 1.192 178 F CA -0.959 56.706 58.000 -0.558 0.000 1.173 178 F CB -0.585 38.090 39.000 -0.542 0.000 1.402 178 F HN 0.433 nan 8.300 nan 0.000 0.595 179 S N 2.315 117.684 115.700 -0.551 0.000 2.593 179 S HA 0.152 4.622 4.470 -0.001 0.000 0.269 179 S C -0.444 174.202 174.600 0.077 0.000 1.334 179 S CA -0.616 57.377 58.200 -0.344 0.000 1.015 179 S CB 0.494 63.667 63.200 -0.046 0.000 0.912 179 S HN 0.450 nan 8.310 nan 0.000 0.541 180 Y N 1.651 121.955 120.300 0.008 0.000 2.697 180 Y HA 0.380 4.930 4.550 -0.001 0.000 0.349 180 Y C 0.962 176.832 175.900 -0.048 0.000 1.120 180 Y CA 0.069 58.148 58.100 -0.035 0.000 1.468 180 Y CB -0.175 38.260 38.460 -0.042 0.000 1.182 180 Y HN 0.853 nan 8.280 nan 0.000 0.525 181 A N 3.857 126.530 122.820 -0.245 0.000 2.014 181 A HA 0.580 4.900 4.320 -0.001 0.000 0.210 181 A C 1.042 178.517 177.584 -0.181 0.000 1.188 181 A CA 0.905 52.865 52.037 -0.127 0.000 0.731 181 A CB -0.250 18.698 19.000 -0.087 0.000 0.858 181 A HN 0.971 nan 8.150 nan 0.000 0.464 182 G N -1.396 107.117 108.800 -0.478 0.000 2.340 182 G HA2 0.468 4.428 3.960 -0.001 0.000 0.299 182 G HA3 0.468 4.428 3.960 -0.001 0.000 0.299 182 G C -1.426 173.214 174.900 -0.434 0.000 1.291 182 G CA -0.091 44.828 45.100 -0.301 0.000 0.841 182 G HN 0.321 nan 8.290 nan 0.000 0.500 183 K N -0.707 119.634 120.400 -0.098 0.000 2.499 183 K HA 0.468 4.787 4.320 -0.001 0.000 0.277 183 K C -0.564 176.095 176.600 0.100 0.000 1.025 183 K CA -0.805 55.393 56.287 -0.148 0.000 0.900 183 K CB 1.738 34.182 32.500 -0.092 0.000 1.494 183 K HN 0.794 nan 8.250 nan 0.000 0.442 184 N N -0.740 117.986 118.700 0.044 0.000 2.405 184 N HA 0.148 4.888 4.740 -0.001 0.000 0.269 184 N C 0.428 176.003 175.510 0.109 0.000 1.249 184 N CA -0.290 52.873 53.050 0.187 0.000 0.974 184 N CB 0.303 38.901 38.487 0.184 0.000 1.204 184 N HN 0.602 nan 8.380 nan 0.000 0.565 185 G N -1.336 107.510 108.800 0.076 0.000 3.474 185 G HA2 0.083 4.042 3.960 -0.001 0.000 0.269 185 G HA3 0.083 4.042 3.960 -0.001 0.000 0.269 185 G C -0.338 174.408 174.900 -0.257 0.000 1.339 185 G CA -0.195 44.859 45.100 -0.077 0.000 1.258 185 G HN 0.568 nan 8.290 nan 0.000 0.560 186 H N -0.167 118.909 119.070 0.009 0.000 2.679 186 H HA 0.491 5.046 4.556 -0.000 0.000 0.360 186 H C -0.161 175.180 175.328 0.021 0.000 1.105 186 H CA -0.704 55.347 56.048 0.005 0.000 1.196 186 H CB 2.169 31.926 29.762 -0.007 0.000 1.636 186 H HN 0.213 nan 8.280 nan 0.000 0.531 187 A N 2.924 125.818 122.820 0.123 0.000 2.462 187 A HA 0.073 4.393 4.320 -0.001 0.000 0.243 187 A C -0.516 177.142 177.584 0.124 0.000 1.076 187 A CA -0.143 51.957 52.037 0.104 0.000 0.773 187 A CB -0.112 18.927 19.000 0.066 0.000 1.010 187 A HN 0.654 nan 8.150 nan 0.000 0.493 188 Y N 1.970 122.281 120.300 0.018 0.000 2.411 188 Y HA 0.422 4.971 4.550 -0.001 0.000 0.333 188 Y C 0.507 176.418 175.900 0.018 0.000 1.186 188 Y CA 0.507 58.612 58.100 0.008 0.000 1.381 188 Y CB 0.504 38.956 38.460 -0.013 0.000 1.273 188 Y HN 0.637 nan 8.280 nan 0.000 0.546 189 R N 4.370 124.403 120.500 -0.777 0.000 2.502 189 R HA 0.230 4.570 4.340 -0.001 0.000 0.298 189 R C -0.836 175.000 176.300 -0.773 0.000 1.018 189 R CA -0.885 54.883 56.100 -0.553 0.000 0.899 189 R CB 1.801 31.952 30.300 -0.250 0.000 1.181 189 R HN 0.697 nan 8.270 nan 0.000 0.444 190 S N 2.819 118.216 115.700 -0.504 0.000 2.552 190 S HA 0.049 4.519 4.470 -0.001 0.000 0.289 190 S C 1.560 176.087 174.600 -0.122 0.000 1.304 190 S CA -0.399 57.677 58.200 -0.207 0.000 1.063 190 S CB 0.329 63.549 63.200 0.034 0.000 0.848 190 S HN 0.480 nan 8.310 nan 0.000 0.499 191 I N 5.095 125.646 120.570 -0.032 0.000 2.876 191 I HA 0.044 4.214 4.170 -0.001 0.000 0.264 191 I C 2.416 178.462 176.117 -0.117 0.000 1.204 191 I CA 0.971 62.216 61.300 -0.092 0.000 1.485 191 I CB -1.816 36.120 38.000 -0.107 0.000 1.103 191 I HN 0.829 nan 8.210 nan 0.000 0.446 192 G N 1.208 109.982 108.800 -0.043 0.000 2.422 192 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 192 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 192 G C 1.783 176.649 174.900 -0.057 0.000 1.146 192 G CA 0.822 45.895 45.100 -0.045 0.000 0.769 192 G HN 0.366 nan 8.290 nan 0.000 0.547 193 K N 0.213 120.586 120.400 -0.046 0.000 2.057 193 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 193 K C 2.518 179.076 176.600 -0.069 0.000 1.050 193 K CA 1.277 57.537 56.287 -0.043 0.000 0.935 193 K CB -0.250 32.229 32.500 -0.035 0.000 0.715 193 K HN 0.173 nan 8.250 nan 0.000 0.439 194 V N 2.026 121.879 119.914 -0.101 0.000 2.392 194 V HA -0.260 3.859 4.120 -0.001 0.000 0.249 194 V C 2.359 178.367 176.094 -0.143 0.000 1.059 194 V CA 1.590 63.817 62.300 -0.121 0.000 1.051 194 V CB -0.427 31.303 31.823 -0.155 0.000 0.658 194 V HN 0.318 nan 8.190 nan 0.000 0.455 195 L N -0.788 120.320 121.223 -0.192 0.000 2.056 195 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 195 L C 2.349 179.161 176.870 -0.097 0.000 1.078 195 L CA 1.587 56.296 54.840 -0.219 0.000 0.749 195 L CB -0.426 41.447 42.059 -0.309 0.000 0.901 195 L HN 0.263 nan 8.230 nan 0.000 0.433 196 I N -0.210 120.323 120.570 -0.063 0.000 2.202 196 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 196 I C 1.882 177.991 176.117 -0.013 0.000 1.091 196 I CA 1.225 62.513 61.300 -0.020 0.000 1.368 196 I CB -0.399 37.595 38.000 -0.009 0.000 1.058 196 I HN 0.220 nan 8.210 nan 0.000 0.410 197 D N 0.444 120.829 120.400 -0.026 0.000 2.178 197 D HA -0.161 4.479 4.640 -0.001 0.000 0.202 197 D C 2.195 178.488 176.300 -0.012 0.000 0.974 197 D CA 0.830 54.819 54.000 -0.017 0.000 0.841 197 D CB -0.203 40.582 40.800 -0.025 0.000 0.953 197 D HN 0.126 nan 8.370 nan 0.000 0.478 198 R N -0.463 120.024 120.500 -0.022 0.000 2.148 198 R HA 0.006 4.346 4.340 -0.001 0.000 0.227 198 R C 1.355 177.671 176.300 0.026 0.000 1.103 198 R CA 1.462 57.560 56.100 -0.003 0.000 0.983 198 R CB 0.053 30.342 30.300 -0.019 0.000 0.874 198 R HN 0.246 nan 8.270 nan 0.000 0.451 199 G N -1.206 107.611 108.800 0.028 0.000 2.195 199 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.224 199 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.224 199 G C 0.624 175.569 174.900 0.075 0.000 0.990 199 G CA 0.347 45.475 45.100 0.046 0.000 0.639 199 G HN 0.458 nan 8.290 nan 0.000 0.514 200 E N -0.306 119.954 120.200 0.099 0.000 2.021 200 E HA 0.188 4.537 4.350 -0.001 0.000 0.189 200 E C 1.064 177.756 176.600 0.153 0.000 0.980 200 E CA 1.135 57.639 56.400 0.172 0.000 0.803 200 E CB 0.165 30.050 29.700 0.307 0.000 0.766 200 E HN 0.350 nan 8.360 nan 0.000 0.449 201 V N 2.252 122.226 119.914 0.100 0.000 2.686 201 V HA 0.098 4.217 4.120 -0.001 0.000 0.295 201 V C 0.251 176.382 176.094 0.061 0.000 1.057 201 V CA -0.386 61.966 62.300 0.086 0.000 1.012 201 V CB 1.447 33.288 31.823 0.030 0.000 1.006 201 V HN 0.111 nan 8.190 nan 0.000 0.477 202 K N 2.405 122.847 120.400 0.071 0.000 2.107 202 K HA 0.300 4.620 4.320 -0.001 0.000 0.251 202 K C 0.840 177.469 176.600 0.048 0.000 1.012 202 K CA -0.578 55.744 56.287 0.058 0.000 0.920 202 K CB 0.979 33.517 32.500 0.064 0.000 1.033 202 K HN 0.482 nan 8.250 nan 0.000 0.478 203 K N 1.362 121.787 120.400 0.041 0.000 1.965 203 K HA -0.221 4.099 4.320 -0.001 0.000 0.218 203 K C 1.886 178.514 176.600 0.047 0.000 1.048 203 K CA 1.717 58.026 56.287 0.037 0.000 0.960 203 K CB -0.113 32.405 32.500 0.030 0.000 0.732 203 K HN 0.442 nan 8.250 nan 0.000 0.444 204 E N 1.176 121.406 120.200 0.050 0.000 2.347 204 E HA -0.057 4.292 4.350 -0.001 0.000 0.196 204 E C -0.435 176.215 176.600 0.083 0.000 1.008 204 E CA 0.867 57.303 56.400 0.059 0.000 0.852 204 E CB -0.016 29.712 29.700 0.048 0.000 0.783 204 E HN 0.248 nan 8.360 nan 0.000 0.505 210 A N 1.446 124.269 122.820 0.005 0.000 1.972 210 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 210 A C 1.783 179.473 177.584 0.177 0.000 1.169 210 A CA 1.372 53.488 52.037 0.133 0.000 0.635 210 A CB -0.535 18.534 19.000 0.116 0.000 0.810 210 A HN 0.463 nan 8.150 nan 0.000 0.446 211 I N -1.179 119.443 120.570 0.087 0.000 2.202 211 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 211 I C 2.700 178.907 176.117 0.150 0.000 1.091 211 I CA 1.642 62.982 61.300 0.065 0.000 1.368 211 I CB -0.345 37.662 38.000 0.012 0.000 1.058 211 I HN 0.384 nan 8.210 nan 0.000 0.410 212 R N 0.258 120.840 120.500 0.137 0.000 2.092 212 R HA -0.249 4.091 4.340 -0.001 0.000 0.231 212 R C 2.516 178.928 176.300 0.186 0.000 1.119 212 R CA 1.763 57.951 56.100 0.147 0.000 0.970 212 R CB -0.331 30.043 30.300 0.123 0.000 0.864 212 R HN 0.368 nan 8.270 nan 0.000 0.440 213 H N -0.940 118.198 119.070 0.113 0.000 2.389 213 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 213 H C 1.625 177.050 175.328 0.163 0.000 1.081 213 H CA 2.101 58.215 56.048 0.110 0.000 1.345 213 H CB -0.502 29.316 29.762 0.094 0.000 1.393 213 H HN 0.397 nan 8.280 nan 0.000 0.520 214 W N 1.084 122.353 121.300 -0.052 0.000 2.358 214 W HA -0.087 4.573 4.660 -0.000 0.000 0.303 214 W C 2.551 179.019 176.519 -0.086 0.000 1.208 214 W CA 2.096 59.378 57.345 -0.105 0.000 1.274 214 W CB -0.589 28.794 29.460 -0.127 0.000 1.138 214 W HN 0.275 nan 8.180 nan 0.000 0.515 215 G N -0.182 108.813 108.800 0.324 0.000 2.448 215 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 215 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 215 G C 1.210 176.113 174.900 0.005 0.000 1.127 215 G CA 1.107 46.327 45.100 0.199 0.000 0.766 215 G HN 0.434 nan 8.290 nan 0.000 0.552 216 E N -0.334 119.846 120.200 -0.034 0.000 2.299 216 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 216 E C 2.487 178.992 176.600 -0.158 0.000 0.998 216 E CA 0.863 57.219 56.400 -0.073 0.000 0.851 216 E CB 0.115 29.798 29.700 -0.028 0.000 0.795 216 E HN 0.300 nan 8.360 nan 0.000 0.492 217 T N -0.093 114.309 114.554 -0.252 0.000 2.978 217 T HA -0.014 4.335 4.350 -0.001 0.000 0.262 217 T C 0.284 174.743 174.700 -0.401 0.000 1.063 217 T CA 0.830 62.734 62.100 -0.326 0.000 1.140 217 T CB -0.025 68.606 68.868 -0.396 0.000 0.886 217 T HN 0.117 nan 8.240 nan 0.000 0.470 218 H N 0.963 119.699 119.070 -0.556 0.000 2.544 218 H HA 0.577 5.133 4.556 -0.000 0.000 0.342 218 H C 0.543 175.695 175.328 -0.294 0.000 1.185 218 H CA -1.024 54.707 56.048 -0.529 0.000 1.264 218 H CB 0.659 29.841 29.762 -0.967 0.000 1.607 218 H HN 0.126 nan 8.280 nan 0.000 0.550 219 S N -0.029 115.614 115.700 -0.095 0.000 2.608 219 S HA -0.004 4.466 4.470 -0.001 0.000 0.261 219 S C 1.400 175.998 174.600 -0.004 0.000 1.314 219 S CA -0.445 57.726 58.200 -0.048 0.000 0.992 219 S CB 1.081 64.258 63.200 -0.039 0.000 0.935 219 S HN 0.791 nan 8.310 nan 0.000 0.564 220 E N 1.259 121.466 120.200 0.012 0.000 2.085 220 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 220 E C 2.028 178.656 176.600 0.046 0.000 0.994 220 E CA 1.938 58.358 56.400 0.033 0.000 0.801 220 E CB -0.958 28.784 29.700 0.071 0.000 0.743 220 E HN 0.788 nan 8.360 nan 0.000 0.453 221 A N 0.434 123.283 122.820 0.049 0.000 1.969 221 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 221 A C 2.008 179.642 177.584 0.083 0.000 1.169 221 A CA 1.636 53.709 52.037 0.061 0.000 0.635 221 A CB -0.467 18.563 19.000 0.049 0.000 0.810 221 A HN 0.374 nan 8.150 nan 0.000 0.445 222 E N -0.482 119.772 120.200 0.091 0.000 2.158 222 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 222 E C 1.908 178.665 176.600 0.262 0.000 0.982 222 E CA 0.935 57.432 56.400 0.160 0.000 0.823 222 E CB -0.105 29.673 29.700 0.130 0.000 0.766 222 E HN 0.420 nan 8.360 nan 0.000 0.468 223 V N 1.358 121.392 119.914 0.200 0.000 2.323 223 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 223 V C 2.443 178.592 176.094 0.092 0.000 1.041 223 V CA 1.756 64.195 62.300 0.231 0.000 1.025 223 V CB -0.469 31.421 31.823 0.111 0.000 0.656 223 V HN 0.176 nan 8.190 nan 0.000 0.451 224 R N 0.218 120.756 120.500 0.063 0.000 2.083 224 R HA -0.229 4.111 4.340 -0.001 0.000 0.237 224 R C 2.445 178.830 176.300 0.141 0.000 1.137 224 R CA 1.980 58.129 56.100 0.081 0.000 0.951 224 R CB -0.380 29.952 30.300 0.054 0.000 0.851 224 R HN 0.546 nan 8.270 nan 0.000 0.434 225 E N 0.782 121.047 120.200 0.109 0.000 2.085 225 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 225 E C 1.950 178.567 176.600 0.028 0.000 0.994 225 E CA 1.358 57.808 56.400 0.084 0.000 0.801 225 E CB -0.175 29.577 29.700 0.086 0.000 0.743 225 E HN 0.345 nan 8.360 nan 0.000 0.453 226 L N 0.882 122.099 121.223 -0.010 0.000 2.027 226 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 226 L C 2.460 179.201 176.870 -0.215 0.000 1.074 226 L CA 1.409 56.150 54.840 -0.164 0.000 0.745 226 L CB -0.504 41.339 42.059 -0.360 0.000 0.898 226 L HN 0.142 nan 8.230 nan 0.000 0.433 227 L N -0.761 120.335 121.223 -0.212 0.000 2.265 227 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 227 L C 2.230 179.107 176.870 0.013 0.000 1.117 227 L CA 1.026 55.680 54.840 -0.310 0.000 0.782 227 L CB -0.682 41.236 42.059 -0.234 0.000 0.914 227 L HN 0.386 nan 8.230 nan 0.000 0.441 228 E N -0.254 119.981 120.200 0.057 0.000 2.418 228 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 228 E C 1.804 178.383 176.600 -0.035 0.000 1.026 228 E CA 0.207 56.614 56.400 0.011 0.000 0.862 228 E CB 0.116 29.841 29.700 0.042 0.000 0.799 228 E HN 0.449 nan 8.360 nan 0.000 0.518 229 Q N 0.445 120.217 119.800 -0.047 0.000 2.488 229 Q HA -0.053 4.286 4.340 -0.001 0.000 0.211 229 Q C 0.326 176.285 176.000 -0.068 0.000 0.967 229 Q CA 0.585 56.348 55.803 -0.067 0.000 0.926 229 Q CB -0.255 28.425 28.738 -0.096 0.000 0.992 229 Q HN 0.058 nan 8.270 nan 0.000 0.506 230 N N 1.417 120.107 118.700 -0.017 0.000 2.621 230 N HA 0.116 4.855 4.740 -0.001 0.000 0.237 230 N C -1.987 173.516 175.510 -0.012 0.000 0.997 230 N CA -2.024 51.016 53.050 -0.017 0.000 0.918 230 N CB 1.223 39.798 38.487 0.147 0.000 1.122 230 N HN -0.185 nan 8.380 nan 0.000 0.510 231 P HA -0.079 nan 4.420 nan 0.000 0.228 231 P C 0.207 177.461 177.300 -0.077 0.000 1.151 231 P CA 0.430 63.439 63.100 -0.152 0.000 0.770 231 P CB 0.349 31.945 31.700 -0.173 0.000 0.786 232 S N -0.508 115.213 115.700 0.035 0.000 2.565 232 S HA 0.394 4.863 4.470 -0.001 0.000 0.276 232 S C -0.895 173.737 174.600 0.054 0.000 1.326 232 S CA -0.435 57.814 58.200 0.082 0.000 1.045 232 S CB -0.330 62.960 63.200 0.149 0.000 0.918 232 S HN 0.003 nan 8.310 nan 0.000 0.505 233 F N 4.288 124.097 119.950 -0.234 0.000 2.573 233 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 233 F C -0.922 174.454 175.800 -0.706 0.000 1.148 233 F CA -0.678 57.075 58.000 -0.412 0.000 0.940 233 F CB 1.345 40.078 39.000 -0.447 0.000 1.214 233 F HN 0.349 nan 8.300 nan 0.000 0.448 234 V N 6.021 125.282 119.914 -1.088 0.000 2.539 234 V HA 0.377 4.496 4.120 -0.001 0.000 0.292 234 V C -0.600 174.619 176.094 -1.457 0.000 1.045 234 V CA -0.443 61.158 62.300 -1.165 0.000 0.945 234 V CB 1.333 32.572 31.823 -0.972 0.000 0.993 234 V HN 0.513 nan 8.190 nan 0.000 0.464 235 F N 3.824 123.280 119.950 -0.823 0.000 2.450 235 F HA 0.721 5.248 4.527 -0.001 0.000 0.332 235 F C -0.136 175.167 175.800 -0.827 0.000 1.093 235 F CA -0.788 56.865 58.000 -0.579 0.000 1.003 235 F CB 1.183 40.035 39.000 -0.247 0.000 1.151 235 F HN 0.264 nan 8.300 nan 0.000 0.474 236 F N 0.752 120.718 119.950 0.026 0.000 2.557 236 F HA 0.607 5.134 4.527 -0.000 0.000 0.336 236 F C -0.206 175.478 175.800 -0.194 0.000 1.058 236 F CA -1.200 56.730 58.000 -0.117 0.000 0.988 236 F CB 1.666 40.620 39.000 -0.077 0.000 1.275 236 F HN 0.208 nan 8.300 nan 0.000 0.488 237 K N 3.067 123.442 120.400 -0.042 0.000 2.613 237 K HA 0.363 4.683 4.320 -0.001 0.000 0.248 237 K C -3.033 173.440 176.600 -0.211 0.000 0.959 237 K CA -2.094 54.110 56.287 -0.138 0.000 0.855 237 K CB 1.782 34.252 32.500 -0.049 0.000 1.143 237 K HN 0.160 nan 8.250 nan 0.000 0.437 238 P HA -0.010 nan 4.420 nan 0.000 0.267 238 P C -0.451 176.882 177.300 0.054 0.000 1.209 238 P CA 0.052 63.044 63.100 -0.180 0.000 0.763 238 P CB 1.177 32.755 31.700 -0.203 0.000 0.816 239 Q N 1.306 121.218 119.800 0.185 0.000 2.319 239 Q HA 0.033 4.373 4.340 -0.001 0.000 0.202 239 Q C 0.403 176.553 176.000 0.251 0.000 0.896 239 Q CA 0.012 55.946 55.803 0.219 0.000 0.942 239 Q CB -0.146 28.780 28.738 0.313 0.000 1.083 239 Q HN 0.597 nan 8.270 nan 0.000 0.510 240 S N 0.875 116.762 115.700 0.312 0.000 3.530 240 S HA -0.236 4.234 4.470 -0.001 0.000 0.472 240 S C -0.171 174.678 174.600 0.415 0.000 0.818 240 S CA 0.386 58.788 58.200 0.336 0.000 1.367 240 S CB -1.768 61.573 63.200 0.235 0.000 0.912 240 S HN 0.489 nan 8.310 nan 0.000 0.672 241 F N -1.248 118.877 119.950 0.292 0.000 2.807 241 F HA -0.104 4.422 4.527 -0.000 0.000 0.297 241 F C 0.191 176.121 175.800 0.216 0.000 1.024 241 F CA 1.425 59.584 58.000 0.264 0.000 1.008 241 F CB -1.265 37.832 39.000 0.162 0.000 1.142 241 F HN 1.053 nan 8.300 nan 0.000 0.829 242 A N 3.509 126.394 122.820 0.108 0.000 2.354 242 A HA 0.907 5.227 4.320 -0.001 0.000 0.321 242 A C -2.368 175.075 177.584 -0.234 0.000 1.125 242 A CA -1.294 50.702 52.037 -0.068 0.000 0.799 242 A CB 1.261 20.299 19.000 0.062 0.000 1.293 242 A HN 0.200 nan 8.150 nan 0.000 0.452 243 P HA 0.165 nan 4.420 nan 0.000 0.272 243 P C -0.296 176.591 177.300 -0.689 0.000 1.223 243 P CA -0.023 62.844 63.100 -0.389 0.000 0.784 243 P CB 0.524 32.013 31.700 -0.352 0.000 0.923 244 V N 3.510 122.972 119.914 -0.752 0.000 2.434 244 V HA -0.016 4.104 4.120 -0.001 0.000 0.281 244 V C 1.024 176.749 176.094 -0.615 0.000 1.005 244 V CA 0.717 62.393 62.300 -1.040 0.000 1.089 244 V CB -1.175 30.321 31.823 -0.545 0.000 0.978 244 V HN 0.470 nan 8.190 nan 0.000 0.474 245 K N 3.505 123.644 120.400 -0.435 0.000 2.203 245 K HA 0.698 5.018 4.320 -0.001 0.000 0.251 245 K C 0.584 177.167 176.600 -0.029 0.000 0.944 245 K CA -0.394 55.785 56.287 -0.179 0.000 0.829 245 K CB 2.358 34.806 32.500 -0.086 0.000 1.125 245 K HN 0.703 nan 8.250 nan 0.000 0.430 246 G N 0.034 108.797 108.800 -0.062 0.000 2.849 246 G HA2 0.376 4.335 3.960 -0.001 0.000 0.174 246 G HA3 0.376 4.335 3.960 -0.001 0.000 0.174 246 G C 0.657 175.548 174.900 -0.015 0.000 1.370 246 G CA 0.033 45.120 45.100 -0.021 0.000 1.040 246 G HN 0.556 nan 8.290 nan 0.000 0.582 247 A N -0.677 122.119 122.820 -0.040 0.000 1.969 247 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 247 A C 2.376 179.949 177.584 -0.017 0.000 1.169 247 A CA 2.200 54.213 52.037 -0.041 0.000 0.635 247 A CB -0.540 18.419 19.000 -0.068 0.000 0.810 247 A HN 0.416 nan 8.150 nan 0.000 0.445 248 S N -1.109 114.582 115.700 -0.015 0.000 2.607 248 S HA 0.343 4.813 4.470 -0.001 0.000 0.224 248 S C 1.142 175.738 174.600 -0.007 0.000 0.969 248 S CA 0.816 59.014 58.200 -0.004 0.000 0.927 248 S CB -0.234 62.968 63.200 0.004 0.000 0.772 248 S HN 1.650 nan 8.310 nan 0.000 0.533 249 A N 0.222 123.034 122.820 -0.013 0.000 2.872 249 A HA -0.137 4.183 4.320 -0.001 0.000 0.273 249 A C 0.148 177.706 177.584 -0.043 0.000 1.442 249 A CA 0.480 52.508 52.037 -0.015 0.000 0.801 249 A CB -2.195 16.806 19.000 0.002 0.000 1.031 249 A HN 0.344 nan 8.150 nan 0.000 0.582 250 V N 1.140 121.012 119.914 -0.070 0.000 2.487 250 V HA 0.516 4.635 4.120 -0.001 0.000 0.298 250 V C -2.079 173.899 176.094 -0.193 0.000 1.028 250 V CA -1.512 60.726 62.300 -0.102 0.000 0.860 250 V CB 1.987 33.774 31.823 -0.061 0.000 0.991 250 V HN 0.390 nan 8.190 nan 0.000 0.427 251 P HA 0.053 nan 4.420 nan 0.000 0.258 251 P C -0.498 176.545 177.300 -0.429 0.000 1.187 251 P CA 0.259 63.084 63.100 -0.459 0.000 0.767 251 P CB 0.439 31.706 31.700 -0.722 0.000 0.770 252 L N 4.095 125.071 121.223 -0.412 0.000 2.367 252 L HA 0.227 4.566 4.340 -0.001 0.000 0.275 252 L C 0.682 177.444 176.870 -0.180 0.000 1.129 252 L CA -0.629 53.969 54.840 -0.403 0.000 0.839 252 L CB 0.624 42.145 42.059 -0.897 0.000 1.133 252 L HN 0.141 nan 8.230 nan 0.000 0.453 253 V N 1.903 121.820 119.914 0.006 0.000 2.472 253 V HA 0.346 4.466 4.120 -0.001 0.000 0.290 253 V C 0.858 177.096 176.094 0.240 0.000 1.037 253 V CA -0.746 61.632 62.300 0.129 0.000 0.908 253 V CB 1.533 33.416 31.823 0.101 0.000 0.985 253 V HN 0.901 nan 8.190 nan 0.000 0.454 254 G N 3.474 112.378 108.800 0.174 0.000 2.192 254 G HA2 0.211 4.170 3.960 -0.001 0.000 0.258 254 G HA3 0.211 4.170 3.960 -0.001 0.000 0.258 254 G C 0.694 175.594 174.900 0.001 0.000 1.185 254 G CA 0.016 45.125 45.100 0.014 0.000 0.976 254 G HN 0.893 nan 8.290 nan 0.000 0.446 255 R N 0.164 120.644 120.500 -0.032 0.000 3.875 255 R HA -0.269 4.071 4.340 -0.001 0.000 0.321 255 R C 1.266 177.572 176.300 0.009 0.000 1.196 255 R CA 1.006 57.080 56.100 -0.043 0.000 0.868 255 R CB -1.642 28.614 30.300 -0.074 0.000 1.333 255 R HN 0.830 nan 8.270 nan 0.000 0.522 256 A N -0.154 122.706 122.820 0.066 0.000 2.545 256 A HA 0.345 4.664 4.320 -0.001 0.000 0.263 256 A C 0.187 177.837 177.584 0.109 0.000 1.202 256 A CA 0.555 52.654 52.037 0.103 0.000 0.959 256 A CB 0.653 19.721 19.000 0.113 0.000 1.124 256 A HN 0.306 nan 8.150 nan 0.000 0.543 257 S N -0.720 115.036 115.700 0.095 0.000 2.556 257 S HA 0.762 5.232 4.470 -0.001 0.000 0.271 257 S C -0.744 173.921 174.600 0.108 0.000 1.135 257 S CA -0.083 58.166 58.200 0.082 0.000 0.858 257 S CB 1.556 64.780 63.200 0.041 0.000 1.114 257 S HN 1.370 nan 8.310 nan 0.000 0.468 258 V N -1.792 118.186 119.914 0.107 0.000 3.159 258 V HA 1.024 5.143 4.120 -0.001 0.000 0.308 258 V C -0.213 176.009 176.094 0.213 0.000 1.190 258 V CA -0.955 61.451 62.300 0.177 0.000 1.037 258 V CB 1.143 33.013 31.823 0.078 0.000 1.060 258 V HN 1.624 nan 8.190 nan 0.000 0.437 259 A N 1.868 124.844 122.820 0.260 0.000 2.301 259 A HA 0.967 5.286 4.320 -0.001 0.000 0.312 259 A C 0.236 177.927 177.584 0.178 0.000 1.182 259 A CA 0.239 52.351 52.037 0.125 0.000 0.826 259 A CB 0.784 19.731 19.000 -0.088 0.000 1.134 259 A HN 2.154 nan 8.150 nan 0.000 0.501 260 S N 0.707 116.493 115.700 0.143 0.000 2.720 260 S HA 0.570 5.040 4.470 -0.001 0.000 0.287 260 S C -1.259 173.362 174.600 0.035 0.000 1.168 260 S CA -0.724 57.572 58.200 0.161 0.000 0.832 260 S CB 1.405 64.854 63.200 0.416 0.000 1.166 260 S HN 0.564 nan 8.310 nan 0.000 0.493 261 D N 0.604 121.001 120.400 -0.005 0.000 2.365 261 D HA 0.248 4.887 4.640 -0.001 0.000 0.237 261 D C 1.608 177.922 176.300 0.023 0.000 1.190 261 D CA -0.672 53.318 54.000 -0.016 0.000 0.867 261 D CB 0.808 41.581 40.800 -0.046 0.000 1.050 261 D HN 0.636 nan 8.370 nan 0.000 0.491 262 R N 1.896 122.406 120.500 0.017 0.000 2.200 262 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 262 R C 1.430 177.746 176.300 0.026 0.000 1.127 262 R CA 1.620 57.736 56.100 0.027 0.000 0.989 262 R CB -0.496 29.810 30.300 0.010 0.000 0.869 262 R HN 0.360 nan 8.270 nan 0.000 0.459 263 S N 0.729 116.439 115.700 0.016 0.000 2.387 263 S HA -0.022 4.448 4.470 -0.001 0.000 0.226 263 S C 1.970 176.590 174.600 0.034 0.000 1.026 263 S CA 0.682 58.892 58.200 0.015 0.000 0.972 263 S CB -0.058 63.142 63.200 0.001 0.000 0.814 263 S HN 0.230 nan 8.310 nan 0.000 0.477 264 I N 1.099 121.695 120.570 0.044 0.000 2.512 264 I HA 0.322 4.491 4.170 -0.001 0.000 0.247 264 I C 0.278 176.495 176.117 0.167 0.000 1.094 264 I CA 0.555 61.907 61.300 0.086 0.000 1.427 264 I CB -0.852 37.170 38.000 0.036 0.000 1.149 264 I HN 0.245 nan 8.210 nan 0.000 0.438 265 I N 3.546 124.210 120.570 0.156 0.000 2.428 265 I HA 0.268 4.438 4.170 -0.001 0.000 0.279 265 I C -2.313 173.884 176.117 0.133 0.000 1.040 265 I CA -1.899 59.521 61.300 0.200 0.000 1.171 265 I CB 0.878 39.093 38.000 0.359 0.000 1.312 265 I HN -0.046 nan 8.210 nan 0.000 0.470 266 P HA 0.181 nan 4.420 nan 0.000 0.272 266 P C -2.586 174.751 177.300 0.063 0.000 1.230 266 P CA -1.365 61.766 63.100 0.052 0.000 0.788 266 P CB -0.160 31.552 31.700 0.020 0.000 0.949 267 P HA 0.015 nan 4.420 nan 0.000 0.268 267 P C 0.857 178.202 177.300 0.076 0.000 1.205 267 P CA 0.920 64.058 63.100 0.064 0.000 0.771 267 P CB 0.019 31.747 31.700 0.046 0.000 0.858 268 G N 1.582 110.449 108.800 0.111 0.000 2.176 268 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.232 268 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.232 268 G C 0.194 175.211 174.900 0.195 0.000 0.986 268 G CA -0.036 45.172 45.100 0.179 0.000 0.643 268 G HN 0.636 nan 8.290 nan 0.000 0.522 269 T N 2.586 117.218 114.554 0.130 0.000 2.814 269 T HA 0.482 4.831 4.350 -0.001 0.000 0.297 269 T C 0.609 175.411 174.700 0.169 0.000 0.956 269 T CA 0.718 62.882 62.100 0.107 0.000 1.123 269 T CB 1.166 70.070 68.868 0.060 0.000 0.902 269 T HN 0.241 nan 8.240 nan 0.000 0.528 270 T N 5.278 119.961 114.554 0.216 0.000 2.832 270 T HA 0.431 4.780 4.350 -0.001 0.000 0.296 270 T C -0.013 174.780 174.700 0.156 0.000 0.968 270 T CA -0.355 61.914 62.100 0.283 0.000 1.107 270 T CB 0.034 69.131 68.868 0.382 0.000 0.916 270 T HN 0.341 nan 8.240 nan 0.000 0.517 271 L N 4.205 125.498 121.223 0.117 0.000 2.404 271 L HA 0.565 4.905 4.340 -0.001 0.000 0.272 271 L C -0.419 176.498 176.870 0.077 0.000 0.980 271 L CA -0.728 54.155 54.840 0.072 0.000 0.836 271 L CB 1.885 43.903 42.059 -0.069 0.000 1.238 271 L HN 0.582 nan 8.230 nan 0.000 0.408 272 I N 3.178 123.847 120.570 0.165 0.000 2.315 272 I HA 0.761 4.931 4.170 -0.001 0.000 0.291 272 I C -0.251 176.104 176.117 0.398 0.000 1.006 272 I CA -0.007 61.407 61.300 0.191 0.000 1.265 272 I CB 1.115 39.208 38.000 0.154 0.000 1.387 272 I HN 0.777 nan 8.210 nan 0.000 0.475 273 A N 6.662 129.664 122.820 0.304 0.000 2.515 273 A HA 0.579 4.898 4.320 -0.001 0.000 0.296 273 A C -0.978 176.814 177.584 0.347 0.000 1.094 273 A CA -0.640 51.630 52.037 0.389 0.000 0.718 273 A CB 1.535 20.715 19.000 0.300 0.000 1.307 273 A HN 0.641 nan 8.150 nan 0.000 0.408 274 E N 1.604 122.059 120.200 0.424 0.000 1.998 274 E HA 0.292 4.642 4.350 -0.001 0.000 0.257 274 E C -0.765 176.090 176.600 0.425 0.000 1.038 274 E CA -0.132 56.499 56.400 0.385 0.000 0.869 274 E CB 0.907 30.789 29.700 0.303 0.000 1.135 274 E HN 0.367 nan 8.360 nan 0.000 0.430 275 V N 5.871 125.902 119.914 0.196 0.000 2.439 275 V HA 0.083 4.203 4.120 -0.001 0.000 0.271 275 V C -1.783 174.487 176.094 0.293 0.000 1.040 275 V CA -1.315 61.004 62.300 0.032 0.000 1.002 275 V CB 0.462 32.155 31.823 -0.216 0.000 1.000 275 V HN 0.364 nan 8.190 nan 0.000 0.477 276 P HA 0.133 nan 4.420 nan 0.000 0.267 276 P C -0.384 177.046 177.300 0.217 0.000 1.209 276 P CA 0.029 63.261 63.100 0.219 0.000 0.763 276 P CB 0.796 32.589 31.700 0.154 0.000 0.816 277 L N 4.223 125.520 121.223 0.122 0.000 2.439 277 L HA 0.431 4.771 4.340 -0.001 0.000 0.261 277 L C 0.487 177.329 176.870 -0.046 0.000 1.153 277 L CA -0.658 54.205 54.840 0.037 0.000 0.808 277 L CB 0.322 42.373 42.059 -0.013 0.000 1.126 277 L HN 0.324 nan 8.230 nan 0.000 0.460 278 L N -1.391 119.748 121.223 -0.140 0.000 2.545 278 L HA 0.480 4.820 4.340 -0.001 0.000 0.258 278 L C -0.831 175.907 176.870 -0.221 0.000 0.942 278 L CA -1.057 53.645 54.840 -0.230 0.000 0.855 278 L CB 1.156 42.959 42.059 -0.426 0.000 1.374 278 L HN 0.559 nan 8.230 nan 0.000 0.411 279 D N 0.330 120.591 120.400 -0.231 0.000 2.314 279 D HA 0.142 4.781 4.640 -0.001 0.000 0.252 279 D C 0.411 176.576 176.300 -0.225 0.000 1.295 279 D CA -0.030 53.856 54.000 -0.190 0.000 0.995 279 D CB 0.300 41.000 40.800 -0.167 0.000 1.125 279 D HN 0.656 nan 8.370 nan 0.000 0.537 280 N N -0.996 117.624 118.700 -0.133 0.000 2.289 280 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 280 N C 0.584 176.031 175.510 -0.105 0.000 1.016 280 N CA 0.728 53.749 53.050 -0.049 0.000 0.872 280 N CB -0.234 38.248 38.487 -0.009 0.000 0.973 280 N HN 0.311 nan 8.380 nan 0.000 0.433 281 N N -0.158 118.355 118.700 -0.312 0.000 2.322 281 N HA 0.093 4.833 4.740 -0.001 0.000 0.194 281 N C 0.798 175.496 175.510 -1.354 0.000 1.126 281 N CA 0.603 53.361 53.050 -0.488 0.000 0.845 281 N CB 0.572 38.900 38.487 -0.265 0.000 0.976 281 N HN 0.282 nan 8.380 nan 0.000 0.475 282 G N 1.532 109.390 108.800 -1.570 0.000 2.168 282 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.257 282 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.257 282 G C 0.147 174.633 174.900 -0.690 0.000 0.997 282 G CA 0.401 44.485 45.100 -1.693 0.000 0.708 282 G HN 0.428 nan 8.290 nan 0.000 0.520 283 K N -0.129 119.998 120.400 -0.455 0.000 2.234 283 K HA 0.495 4.815 4.320 -0.001 0.000 0.282 283 K C -0.061 176.514 176.600 -0.042 0.000 1.039 283 K CA -1.072 55.117 56.287 -0.162 0.000 0.928 283 K CB 0.197 32.603 32.500 -0.156 0.000 1.039 283 K HN 0.034 nan 8.250 nan 0.000 0.470 284 F N 5.966 125.895 119.950 -0.036 0.000 2.506 284 F HA 0.031 4.558 4.527 -0.000 0.000 0.369 284 F C 0.900 176.659 175.800 -0.068 0.000 1.114 284 F CA -0.486 57.498 58.000 -0.027 0.000 1.121 284 F CB 0.042 39.103 39.000 0.101 0.000 1.104 284 F HN 0.684 nan 8.300 nan 0.000 0.564 285 N N 3.271 121.663 118.700 -0.513 0.000 2.244 285 N HA 0.077 4.817 4.740 -0.001 0.000 0.183 285 N C 1.475 176.574 175.510 -0.686 0.000 1.016 285 N CA 1.273 54.039 53.050 -0.473 0.000 0.866 285 N CB -0.379 37.919 38.487 -0.315 0.000 0.980 285 N HN 0.764 nan 8.380 nan 0.000 0.430 286 G N -1.225 106.754 108.800 -1.370 0.000 2.421 286 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.188 286 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.188 286 G C -0.369 174.176 174.900 -0.592 0.000 1.001 286 G CA 0.062 44.525 45.100 -1.062 0.000 0.693 286 G HN 0.666 nan 8.290 nan 0.000 0.479 287 Q N -0.062 119.448 119.800 -0.482 0.000 2.204 287 Q HA 0.792 5.132 4.340 -0.001 0.000 0.254 287 Q C -0.574 175.343 176.000 -0.138 0.000 0.981 287 Q CA -0.971 54.753 55.803 -0.131 0.000 0.897 287 Q CB 1.536 30.241 28.738 -0.055 0.000 1.273 287 Q HN 0.320 nan 8.270 nan 0.000 0.464 288 Y N -0.654 119.738 120.300 0.153 0.000 2.732 288 Y HA 0.517 5.067 4.550 -0.001 0.000 0.327 288 Y C -0.446 175.533 175.900 0.132 0.000 1.162 288 Y CA -1.072 57.149 58.100 0.201 0.000 1.238 288 Y CB 1.772 40.375 38.460 0.238 0.000 1.443 288 Y HN 0.755 nan 8.280 nan 0.000 0.584 289 E N 0.794 121.186 120.200 0.319 0.000 2.287 289 E HA 0.346 4.696 4.350 -0.001 0.000 0.274 289 E C -2.181 174.511 176.600 0.153 0.000 0.896 289 E CA -0.808 55.696 56.400 0.174 0.000 0.788 289 E CB 1.599 31.365 29.700 0.110 0.000 1.244 289 E HN 0.504 nan 8.360 nan 0.000 0.408 290 L N 4.781 126.071 121.223 0.111 0.000 2.278 290 L HA 0.449 4.788 4.340 -0.001 0.000 0.287 290 L C -0.759 176.129 176.870 0.030 0.000 1.072 290 L CA 0.412 55.304 54.840 0.088 0.000 0.819 290 L CB 0.287 42.380 42.059 0.057 0.000 1.176 290 L HN 0.530 nan 8.230 nan 0.000 0.435 291 R N 4.472 124.988 120.500 0.026 0.000 2.725 291 R HA 0.614 4.954 4.340 -0.001 0.000 0.277 291 R C -1.162 175.112 176.300 -0.043 0.000 0.987 291 R CA -0.923 55.163 56.100 -0.024 0.000 0.901 291 R CB 1.942 32.220 30.300 -0.037 0.000 1.207 291 R HN 0.551 nan 8.270 nan 0.000 0.463 295 A N 4.514 127.382 122.820 0.081 0.000 2.395 295 A HA 0.733 5.053 4.320 -0.001 0.000 0.286 295 A C 0.169 177.800 177.584 0.078 0.000 1.193 295 A CA 0.262 52.352 52.037 0.089 0.000 0.852 295 A CB -0.182 18.893 19.000 0.127 0.000 1.118 295 A HN 0.949 nan 8.150 nan 0.000 0.524 296 L N 1.663 122.921 121.223 0.058 0.000 3.429 296 L HA 0.337 4.676 4.340 -0.001 0.000 0.311 296 L C -0.422 176.454 176.870 0.010 0.000 1.274 296 L CA 0.011 54.867 54.840 0.027 0.000 1.037 296 L CB 0.431 42.487 42.059 -0.005 0.000 1.433 296 L HN 0.680 nan 8.230 nan 0.000 0.614 297 D N -0.118 120.298 120.400 0.028 0.000 2.622 297 D HA 0.556 5.196 4.640 -0.001 0.000 0.255 297 D C -1.052 175.231 176.300 -0.029 0.000 1.246 297 D CA -0.189 53.808 54.000 -0.005 0.000 0.795 297 D CB 2.863 43.682 40.800 0.031 0.000 1.369 297 D HN -0.158 nan 8.370 nan 0.000 0.425 298 V N -1.641 118.215 119.914 -0.098 0.000 3.155 298 V HA 1.104 5.223 4.120 -0.001 0.000 0.313 298 V C -0.039 175.927 176.094 -0.214 0.000 1.162 298 V CA -0.336 61.891 62.300 -0.122 0.000 1.048 298 V CB 1.529 33.287 31.823 -0.107 0.000 1.092 298 V HN 0.759 nan 8.190 nan 0.000 0.447 299 G N -0.967 107.715 108.800 -0.197 0.000 2.720 299 G HA2 0.557 4.517 3.960 -0.001 0.000 0.295 299 G HA3 0.557 4.517 3.960 -0.001 0.000 0.295 299 G C 0.347 175.143 174.900 -0.172 0.000 1.437 299 G CA -0.041 44.916 45.100 -0.238 0.000 0.886 299 G HN 1.304 nan 8.290 nan 0.000 0.509 300 G N -0.033 108.657 108.800 -0.183 0.000 2.422 300 G HA2 0.241 4.201 3.960 -0.001 0.000 0.218 300 G HA3 0.241 4.201 3.960 -0.001 0.000 0.218 300 G C 1.404 176.258 174.900 -0.077 0.000 1.140 300 G CA 1.750 46.776 45.100 -0.122 0.000 0.775 300 G HN 1.332 nan 8.290 nan 0.000 0.545 301 A N -0.044 122.726 122.820 -0.083 0.000 2.387 301 A HA 0.481 4.800 4.320 -0.001 0.000 0.234 301 A C 0.426 178.043 177.584 0.055 0.000 1.253 301 A CA -0.188 51.842 52.037 -0.012 0.000 0.894 301 A CB 0.180 19.177 19.000 -0.005 0.000 0.963 301 A HN 0.182 nan 8.150 nan 0.000 0.508 302 I N 1.712 122.283 120.570 0.001 0.000 2.313 302 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 302 I C -0.683 175.427 176.117 -0.011 0.000 1.091 302 I CA -0.042 61.266 61.300 0.013 0.000 1.216 302 I CB -0.016 37.906 38.000 -0.130 0.000 1.434 302 I HN 0.027 nan 8.210 nan 0.000 0.487 303 K N 3.218 123.634 120.400 0.027 0.000 2.426 303 K HA 0.734 5.053 4.320 -0.001 0.000 0.251 303 K C 0.501 177.076 176.600 -0.042 0.000 0.941 303 K CA -0.343 55.931 56.287 -0.021 0.000 0.808 303 K CB 2.459 34.948 32.500 -0.019 0.000 1.265 303 K HN 0.657 nan 8.250 nan 0.000 0.432 304 G N 1.882 110.640 108.800 -0.070 0.000 2.566 304 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.280 304 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.280 304 G C -0.621 174.178 174.900 -0.168 0.000 1.225 304 G CA -0.310 44.732 45.100 -0.097 0.000 0.966 304 G HN 0.503 nan 8.290 nan 0.000 0.560 305 Q N 1.734 121.432 119.800 -0.169 0.000 3.004 305 Q HA 0.312 4.652 4.340 -0.001 0.000 0.256 305 Q C 0.045 175.894 176.000 -0.251 0.000 1.387 305 Q CA 0.673 56.331 55.803 -0.242 0.000 0.962 305 Q CB -0.090 28.553 28.738 -0.158 0.000 1.676 305 Q HN 0.697 nan 8.270 nan 0.000 0.568 306 H N 0.597 119.322 119.070 -0.575 0.000 3.086 306 H HA 0.499 5.055 4.556 -0.001 0.000 0.353 306 H C -1.860 173.112 175.328 -0.594 0.000 1.134 306 H CA -0.887 54.878 56.048 -0.472 0.000 1.248 306 H CB 0.683 30.297 29.762 -0.246 0.000 1.878 306 H HN 0.092 nan 8.280 nan 0.000 0.527 307 F N 2.013 121.789 119.950 -0.290 0.000 2.576 307 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 307 F C -0.202 175.478 175.800 -0.200 0.000 1.078 307 F CA -0.531 57.373 58.000 -0.160 0.000 0.921 307 F CB 2.289 41.403 39.000 0.190 0.000 1.232 307 F HN 0.690 nan 8.300 nan 0.000 0.459 308 A N 3.955 126.856 122.820 0.134 0.000 2.328 308 A HA 0.675 4.994 4.320 -0.001 0.000 0.318 308 A C -0.553 177.255 177.584 0.375 0.000 1.347 308 A CA -0.503 51.640 52.037 0.177 0.000 0.842 308 A CB -0.312 18.688 19.000 0.001 0.000 1.148 308 A HN 0.697 nan 8.150 nan 0.000 0.499 309 I N 2.594 123.305 120.570 0.235 0.000 2.517 309 I HA -0.027 4.143 4.170 -0.001 0.000 0.285 309 I C -0.048 176.094 176.117 0.042 0.000 1.106 309 I CA -0.077 61.271 61.300 0.081 0.000 1.402 309 I CB 0.292 38.176 38.000 -0.194 0.000 1.399 309 I HN 0.683 nan 8.210 nan 0.000 0.535 310 Y N 7.600 127.804 120.300 -0.160 0.000 2.584 310 Y HA 0.030 4.580 4.550 -0.001 0.000 0.351 310 Y C 1.320 177.057 175.900 -0.272 0.000 1.030 310 Y CA -0.120 57.678 58.100 -0.505 0.000 1.332 310 Y CB 0.368 38.569 38.460 -0.432 0.000 1.148 310 Y HN 0.564 nan 8.280 nan 0.000 0.528 311 Q N 4.445 123.865 119.800 -0.634 0.000 2.083 311 Q HA 0.167 4.506 4.340 -0.001 0.000 0.198 311 Q C 1.081 176.730 176.000 -0.584 0.000 0.969 311 Q CA 1.270 56.799 55.803 -0.457 0.000 0.838 311 Q CB -0.127 28.455 28.738 -0.261 0.000 0.900 311 Q HN 1.025 nan 8.270 nan 0.000 0.436 312 G N -0.423 107.798 108.800 -0.965 0.000 2.347 312 G HA2 0.143 4.103 3.960 -0.001 0.000 0.224 312 G HA3 0.143 4.103 3.960 -0.001 0.000 0.224 312 G C -1.501 173.230 174.900 -0.282 0.000 1.318 312 G CA -0.731 43.978 45.100 -0.652 0.000 1.016 312 G HN 0.065 nan 8.290 nan 0.000 0.469 313 I N 1.414 121.963 120.570 -0.036 0.000 2.465 313 I HA 0.682 4.852 4.170 -0.001 0.000 0.291 313 I C 0.656 176.827 176.117 0.089 0.000 1.014 313 I CA 0.191 61.559 61.300 0.112 0.000 1.093 313 I CB 1.459 39.557 38.000 0.164 0.000 1.267 313 I HN 1.931 nan 8.210 nan 0.000 0.431 314 G N 5.994 114.891 108.800 0.161 0.000 2.462 314 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.685 314 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.685 314 G C -2.879 172.034 174.900 0.020 0.000 1.295 314 G CA -0.901 44.249 45.100 0.083 0.000 0.941 314 G HN 0.397 nan 8.290 nan 0.000 0.554 315 P HA 0.039 nan 4.420 nan 0.000 0.215 315 P C 1.584 178.427 177.300 -0.761 0.000 1.157 315 P CA 1.843 64.727 63.100 -0.361 0.000 0.863 315 P CB 0.043 31.642 31.700 -0.168 0.000 0.787 316 E N -0.338 119.636 120.200 -0.376 0.000 2.160 316 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 316 E C 2.011 178.462 176.600 -0.247 0.000 0.991 316 E CA 1.225 57.488 56.400 -0.228 0.000 0.810 316 E CB -0.532 29.135 29.700 -0.055 0.000 0.742 316 E HN 0.176 nan 8.360 nan 0.000 0.466 317 A N 0.947 123.606 122.820 -0.267 0.000 2.014 317 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 317 A C 2.321 179.584 177.584 -0.535 0.000 1.163 317 A CA 1.310 53.189 52.037 -0.262 0.000 0.652 317 A CB -0.567 18.344 19.000 -0.149 0.000 0.808 317 A HN 0.337 nan 8.150 nan 0.000 0.449 318 G N -1.367 106.845 108.800 -0.981 0.000 2.408 318 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.215 318 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.215 318 G C 1.422 175.922 174.900 -0.667 0.000 1.156 318 G CA 0.858 44.981 45.100 -1.627 0.000 0.793 318 G HN 0.595 nan 8.290 nan 0.000 0.535 319 H N 0.247 119.110 119.070 -0.345 0.000 2.357 319 H HA 0.011 4.566 4.556 -0.001 0.000 0.301 319 H C 2.468 177.761 175.328 -0.057 0.000 1.082 319 H CA 1.312 57.247 56.048 -0.187 0.000 1.342 319 H CB -0.234 29.503 29.762 -0.041 0.000 1.389 319 H HN 0.332 nan 8.280 nan 0.000 0.511 320 R N 0.622 121.186 120.500 0.108 0.000 2.115 320 R HA -0.011 4.328 4.340 -0.001 0.000 0.230 320 R C 2.222 178.678 176.300 0.259 0.000 1.111 320 R CA 0.966 57.197 56.100 0.218 0.000 0.976 320 R CB 0.029 30.401 30.300 0.120 0.000 0.870 320 R HN 0.277 nan 8.270 nan 0.000 0.445 321 A N 0.005 122.857 122.820 0.054 0.000 1.898 321 A HA 0.084 4.404 4.320 -0.001 0.000 0.214 321 A C 1.737 179.411 177.584 0.150 0.000 1.183 321 A CA 1.013 53.121 52.037 0.118 0.000 0.622 321 A CB -0.497 18.512 19.000 0.015 0.000 0.824 321 A HN 0.428 nan 8.150 nan 0.000 0.444 322 G N -2.549 106.217 108.800 -0.056 0.000 3.392 322 G HA2 0.243 4.203 3.960 -0.001 0.000 0.247 322 G HA3 0.243 4.203 3.960 -0.001 0.000 0.247 322 G C 0.338 175.046 174.900 -0.320 0.000 1.161 322 G CA -0.058 44.945 45.100 -0.162 0.000 1.739 322 G HN 0.657 nan 8.290 nan 0.000 0.619 323 W N -2.038 119.337 121.300 0.125 0.000 4.423 323 W HA 0.251 4.911 4.660 -0.001 0.000 0.172 323 W C -0.063 176.501 176.519 0.076 0.000 1.081 323 W CA -0.778 56.596 57.345 0.049 0.000 1.641 323 W CB 0.683 30.083 29.460 -0.100 0.000 0.580 323 W HN 0.038 nan 8.180 nan 0.000 0.989 324 Y N 3.484 123.986 120.300 0.336 0.000 2.853 324 Y HA -0.073 4.477 4.550 -0.001 0.000 0.365 324 Y C 1.022 177.129 175.900 0.344 0.000 1.310 324 Y CA 1.022 59.288 58.100 0.278 0.000 1.703 324 Y CB -0.377 38.206 38.460 0.205 0.000 1.238 324 Y HN -0.042 nan 8.280 nan 0.000 0.510 325 N N 1.587 120.647 118.700 0.599 0.000 2.390 325 N HA 0.035 4.774 4.740 -0.001 0.000 0.259 325 N C -0.842 174.788 175.510 0.200 0.000 1.395 325 N CA -0.103 53.138 53.050 0.317 0.000 0.852 325 N CB -0.099 38.509 38.487 0.202 0.000 1.371 325 N HN 0.486 nan 8.380 nan 0.000 0.491 326 H N -0.943 118.184 119.070 0.096 0.000 2.580 326 H HA 0.512 5.068 4.556 -0.001 0.000 0.324 326 H C -0.572 174.733 175.328 -0.038 0.000 1.436 326 H CA 0.074 56.157 56.048 0.057 0.000 1.464 326 H CB 0.385 30.167 29.762 0.032 0.000 1.752 326 H HN -0.025 nan 8.280 nan 0.000 0.726 327 Y N -1.660 118.763 120.300 0.206 0.000 2.630 327 Y HA 0.663 5.213 4.550 -0.001 0.000 0.337 327 Y C 0.624 176.734 175.900 0.350 0.000 1.051 327 Y CA -0.647 57.552 58.100 0.166 0.000 1.121 327 Y CB 2.087 40.558 38.460 0.017 0.000 1.299 327 Y HN 0.871 nan 8.280 nan 0.000 0.498 328 G N 0.463 109.553 108.800 0.483 0.000 2.489 328 G HA2 0.538 4.497 3.960 -0.001 0.000 0.291 328 G HA3 0.538 4.497 3.960 -0.001 0.000 0.291 328 G C -1.948 173.136 174.900 0.307 0.000 1.487 328 G CA -1.364 44.089 45.100 0.588 0.000 0.795 328 G HN 0.427 nan 8.290 nan 0.000 0.513 329 R N -1.272 119.313 120.500 0.142 0.000 2.560 329 R HA 0.738 5.078 4.340 -0.001 0.000 0.270 329 R C -0.265 175.922 176.300 -0.188 0.000 1.074 329 R CA -0.545 55.443 56.100 -0.185 0.000 1.140 329 R CB 1.760 31.794 30.300 -0.444 0.000 1.073 329 R HN 0.743 nan 8.270 nan 0.000 0.527 330 V N 2.297 121.915 119.914 -0.493 0.000 2.891 330 V HA 0.512 4.631 4.120 -0.001 0.000 0.304 330 V C -1.804 174.098 176.094 -0.320 0.000 1.171 330 V CA -0.619 61.588 62.300 -0.155 0.000 0.943 330 V CB 1.522 33.481 31.823 0.226 0.000 1.037 330 V HN 0.695 nan 8.190 nan 0.000 0.427 331 W N 5.128 126.507 121.300 0.132 0.000 2.587 331 W HA 0.585 5.244 4.660 -0.001 0.000 0.324 331 W C -0.738 175.849 176.519 0.113 0.000 1.040 331 W CA -0.836 56.574 57.345 0.109 0.000 1.222 331 W CB 2.124 31.613 29.460 0.049 0.000 1.381 331 W HN 0.418 nan 8.180 nan 0.000 0.483 332 V N 5.394 125.503 119.914 0.325 0.000 2.353 332 V HA 0.125 4.245 4.120 -0.001 0.000 0.264 332 V C 0.432 176.638 176.094 0.188 0.000 1.049 332 V CA -0.422 61.980 62.300 0.170 0.000 0.896 332 V CB 0.186 31.973 31.823 -0.061 0.000 1.025 332 V HN 0.299 nan 8.190 nan 0.000 0.475 333 L N 6.577 127.892 121.223 0.153 0.000 2.361 333 L HA 0.381 4.721 4.340 -0.001 0.000 0.278 333 L C 0.459 177.394 176.870 0.108 0.000 1.113 333 L CA 0.325 55.245 54.840 0.133 0.000 0.849 333 L CB 0.119 42.231 42.059 0.089 0.000 1.155 333 L HN 0.644 nan 8.230 nan 0.000 0.452 334 K N 1.108 121.615 120.400 0.179 0.000 2.047 334 K HA 0.606 4.925 4.320 -0.001 0.000 0.244 334 K C -0.136 176.559 176.600 0.159 0.000 1.048 334 K CA -0.737 55.615 56.287 0.108 0.000 0.871 334 K CB 1.619 34.100 32.500 -0.032 0.000 1.445 334 K HN 0.611 nan 8.250 nan 0.000 0.514 335 T N -1.870 112.760 114.554 0.126 0.000 2.864 335 T HA 0.642 4.992 4.350 -0.001 0.000 0.276 335 T C 0.194 175.018 174.700 0.207 0.000 1.006 335 T CA -0.907 61.263 62.100 0.115 0.000 0.970 335 T CB 0.753 69.639 68.868 0.031 0.000 1.420 335 T HN 0.569 nan 8.240 nan 0.000 0.601 336 A N 2.174 125.068 122.820 0.124 0.000 2.531 336 A HA 0.506 4.826 4.320 -0.001 0.000 0.236 336 A C -1.181 176.512 177.584 0.181 0.000 1.062 336 A CA -0.899 51.213 52.037 0.126 0.000 0.760 336 A CB -1.168 17.868 19.000 0.060 0.000 0.995 336 A HN 0.840 nan 8.150 nan 0.000 0.501 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.244 63.100 0.240 0.000 0.800 337 P CB 0.000 31.850 31.700 0.250 0.000 0.726