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 1cns_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSSIVSRAQ FDRMLLHRND GAcQAKGFYT YDAFVAAAAA FSGFGTTGSA DATA SEQUENCE DVQKREVAAF LAQTSHETTG GWATAPDGAF AWGYcFKQER GASSDYcTPS DATA SEQUENCE AQWPcAPGKR YYGRGPIQLS HNYNYGPAGR AIGVDLLANP DLVATDATVS DATA SEQUENCE FKTAMWFWMT AQPPKPSSHA VIVGQWSPSG ADRAAGRVPG FGVITNIING DATA SEQUENCE GIEcGHGQDS RVADRIGFYK RYCDILGVGY GNNLDcYSQR PFA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 V N 3.091 122.985 119.914 -0.033 0.000 2.594 2 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 2 V C 2.330 178.448 176.094 0.039 0.000 1.069 2 V CA 2.608 64.900 62.300 -0.013 0.000 1.082 2 V CB -0.338 31.456 31.823 -0.049 0.000 0.680 2 V HN 0.754 nan 8.190 nan 0.000 0.469 3 S N -1.701 114.004 115.700 0.008 0.000 2.453 3 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 3 S C 1.970 176.629 174.600 0.100 0.000 1.005 3 S CA 1.354 59.608 58.200 0.090 0.000 0.949 3 S CB -0.210 63.014 63.200 0.041 0.000 0.774 3 S HN 0.533 nan 8.310 nan 0.000 0.510 4 S N 2.168 117.898 115.700 0.050 0.000 2.402 4 S HA 0.085 4.555 4.470 -0.000 0.000 0.229 4 S C 1.852 176.479 174.600 0.045 0.000 1.021 4 S CA 1.284 59.507 58.200 0.039 0.000 0.974 4 S CB -0.496 62.715 63.200 0.019 0.000 0.800 4 S HN 0.832 nan 8.310 nan 0.000 0.484 5 I N -1.545 119.057 120.570 0.054 0.000 2.585 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.254 5 I C -0.039 176.124 176.117 0.077 0.000 1.129 5 I CA 0.416 61.748 61.300 0.052 0.000 1.455 5 I CB 0.035 38.058 38.000 0.038 0.000 1.111 5 I HN -0.094 nan 8.210 nan 0.000 0.433 6 V N 3.375 123.370 119.914 0.134 0.000 2.378 6 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 6 V C 0.337 176.555 176.094 0.207 0.000 1.016 6 V CA -0.520 61.883 62.300 0.170 0.000 0.840 6 V CB 1.147 33.123 31.823 0.255 0.000 0.994 6 V HN 0.513 nan 8.190 nan 0.000 0.431 7 S N 4.968 120.704 115.700 0.061 0.000 2.655 7 S HA 0.386 4.856 4.470 -0.000 0.000 0.265 7 S C 1.116 175.474 174.600 -0.403 0.000 1.240 7 S CA -0.414 57.740 58.200 -0.078 0.000 0.986 7 S CB 1.331 64.477 63.200 -0.089 0.000 0.985 7 S HN 0.697 nan 8.310 nan 0.000 0.562 8 R N 0.223 120.217 120.500 -0.843 0.000 2.081 8 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 8 R C 2.371 178.426 176.300 -0.408 0.000 1.131 8 R CA 1.408 56.837 56.100 -1.118 0.000 0.960 8 R CB -1.110 28.651 30.300 -0.900 0.000 0.856 8 R HN 0.838 nan 8.270 nan 0.000 0.436 9 A N 0.958 123.623 122.820 -0.259 0.000 1.883 9 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 9 A C 2.085 179.601 177.584 -0.113 0.000 1.186 9 A CA 1.373 53.322 52.037 -0.146 0.000 0.624 9 A CB -0.510 18.423 19.000 -0.111 0.000 0.822 9 A HN 0.387 nan 8.150 nan 0.000 0.444 10 Q N -1.413 118.328 119.800 -0.099 0.000 2.002 10 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 10 Q C 1.973 177.920 176.000 -0.088 0.000 0.988 10 Q CA 1.678 57.437 55.803 -0.074 0.000 0.843 10 Q CB -0.766 27.950 28.738 -0.037 0.000 0.908 10 Q HN 0.678 nan 8.270 nan 0.000 0.420 11 F N 2.508 122.321 119.950 -0.229 0.000 2.063 11 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 11 F C 1.778 177.419 175.800 -0.265 0.000 1.099 11 F CA 2.163 60.005 58.000 -0.264 0.000 1.220 11 F CB -0.190 38.713 39.000 -0.160 0.000 0.972 11 F HN 0.120 nan 8.300 nan 0.000 0.487 12 D N -0.570 119.811 120.400 -0.032 0.000 2.178 12 D HA -0.169 4.470 4.640 -0.000 0.000 0.202 12 D C 2.331 178.512 176.300 -0.198 0.000 0.974 12 D CA 1.164 55.092 54.000 -0.120 0.000 0.841 12 D CB -0.423 40.343 40.800 -0.057 0.000 0.953 12 D HN 0.342 nan 8.370 nan 0.000 0.478 13 R N 0.058 120.455 120.500 -0.173 0.000 2.092 13 R HA -0.032 4.307 4.340 -0.000 0.000 0.231 13 R C 2.262 178.455 176.300 -0.178 0.000 1.119 13 R CA 0.911 56.915 56.100 -0.160 0.000 0.970 13 R CB -0.042 30.192 30.300 -0.109 0.000 0.864 13 R HN 0.096 nan 8.270 nan 0.000 0.440 14 M N -0.047 119.395 119.600 -0.264 0.000 2.077 14 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 14 M C 0.354 176.482 176.300 -0.287 0.000 1.070 14 M CA 0.992 56.090 55.300 -0.336 0.000 1.125 14 M CB 0.062 32.164 32.600 -0.829 0.000 1.339 14 M HN 0.051 nan 8.290 nan 0.000 0.409 15 L N 1.525 122.448 121.223 -0.499 0.000 2.583 15 L HA 0.062 4.402 4.340 -0.000 0.000 0.239 15 L C 1.029 177.720 176.870 -0.298 0.000 1.347 15 L CA 0.355 54.941 54.840 -0.422 0.000 1.246 15 L CB -0.737 40.863 42.059 -0.764 0.000 1.496 15 L HN 0.206 nan 8.230 nan 0.000 0.413 16 L N 0.348 121.398 121.223 -0.288 0.000 2.027 16 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 16 L C 1.503 178.060 176.870 -0.520 0.000 1.074 16 L CA 1.932 56.511 54.840 -0.436 0.000 0.745 16 L CB -0.242 41.468 42.059 -0.582 0.000 0.898 16 L HN 0.592 nan 8.230 nan 0.000 0.433 17 H N -1.475 117.307 119.070 -0.479 0.000 2.486 17 H HA 0.190 4.746 4.556 -0.000 0.000 0.284 17 H C 1.556 176.631 175.328 -0.421 0.000 1.103 17 H CA -0.059 55.557 56.048 -0.720 0.000 1.089 17 H CB 0.191 28.831 29.762 -1.870 0.000 1.603 17 H HN 0.319 nan 8.280 nan 0.000 0.557 18 R N 0.079 120.536 120.500 -0.073 0.000 2.148 18 R HA -0.037 4.303 4.340 -0.000 0.000 0.227 18 R C 0.169 176.536 176.300 0.112 0.000 1.103 18 R CA 1.188 57.336 56.100 0.081 0.000 0.983 18 R CB -0.013 30.374 30.300 0.146 0.000 0.874 18 R HN 0.103 nan 8.270 nan 0.000 0.451 19 N N 0.735 119.477 118.700 0.070 0.000 2.273 19 N HA 0.129 4.868 4.740 -0.000 0.000 0.231 19 N C -1.113 174.450 175.510 0.089 0.000 1.134 19 N CA 0.057 53.162 53.050 0.091 0.000 0.856 19 N CB 0.541 39.077 38.487 0.082 0.000 1.068 19 N HN 0.241 nan 8.380 nan 0.000 0.510 20 D N -1.348 119.113 120.400 0.102 0.000 2.497 20 D HA 0.575 5.215 4.640 -0.000 0.000 0.243 20 D C 1.288 177.756 176.300 0.280 0.000 1.039 20 D CA -0.156 53.932 54.000 0.147 0.000 1.052 20 D CB 1.271 42.124 40.800 0.088 0.000 1.344 20 D HN 0.109 nan 8.370 nan 0.000 0.553 21 G N 0.515 109.495 108.800 0.301 0.000 2.614 21 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.303 21 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.303 21 G C 0.447 175.449 174.900 0.171 0.000 1.270 21 G CA 0.778 46.052 45.100 0.291 0.000 0.988 21 G HN 0.843 nan 8.290 nan 0.000 0.551 22 A N -1.085 121.810 122.820 0.125 0.000 2.610 22 A HA 0.538 4.858 4.320 -0.000 0.000 0.286 22 A C 1.057 178.666 177.584 0.042 0.000 1.306 22 A CA 0.859 52.933 52.037 0.061 0.000 0.942 22 A CB -0.502 18.506 19.000 0.013 0.000 1.112 22 A HN 1.225 nan 8.150 nan 0.000 0.527 23 c N 0.288 118.931 118.600 0.072 0.000 2.634 23 c HA 0.034 4.604 4.570 -0.000 0.000 0.417 23 c C 1.976 176.035 174.090 -0.051 0.000 1.334 23 c CA 0.237 56.533 56.329 -0.053 0.000 1.829 23 c CB 0.324 42.864 42.510 0.051 0.000 2.665 23 c HN 0.740 nan 8.230 nan 0.000 0.614 24 Q N 1.361 121.081 119.800 -0.133 0.000 2.408 24 Q HA 0.103 4.443 4.340 -0.000 0.000 0.205 24 Q C 1.196 177.186 176.000 -0.017 0.000 0.919 24 Q CA 0.812 56.609 55.803 -0.011 0.000 0.932 24 Q CB 0.244 29.057 28.738 0.125 0.000 1.058 24 Q HN 0.878 nan 8.270 nan 0.000 0.517 25 A N 0.997 123.816 122.820 -0.003 0.000 2.701 25 A HA 0.252 4.571 4.320 -0.000 0.000 0.297 25 A C -0.346 177.312 177.584 0.124 0.000 1.197 25 A CA -0.477 51.566 52.037 0.010 0.000 0.963 25 A CB 0.062 19.072 19.000 0.017 0.000 1.175 25 A HN 0.082 nan 8.150 nan 0.000 0.531 26 K N -0.075 120.388 120.400 0.106 0.000 2.484 26 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 26 K C 1.257 177.945 176.600 0.147 0.000 1.013 26 K CA 0.832 57.198 56.287 0.131 0.000 1.029 26 K CB 0.238 32.796 32.500 0.097 0.000 0.902 26 K HN 0.792 nan 8.250 nan 0.000 0.481 27 G N 2.647 111.545 108.800 0.164 0.000 2.234 27 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 27 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 27 G C 0.541 175.540 174.900 0.164 0.000 0.987 27 G CA 0.415 45.603 45.100 0.147 0.000 0.625 27 G HN 0.649 nan 8.290 nan 0.000 0.532 28 F N 0.903 120.864 119.950 0.018 0.000 2.118 28 F HA 0.399 4.926 4.527 -0.000 0.000 0.293 28 F C 1.183 176.993 175.800 0.016 0.000 1.102 28 F CA 0.445 58.394 58.000 -0.085 0.000 1.247 28 F CB 0.023 38.830 39.000 -0.321 0.000 1.017 28 F HN 0.121 nan 8.300 nan 0.000 0.475 29 Y N 1.979 122.404 120.300 0.208 0.000 2.556 29 Y HA 0.285 4.835 4.550 -0.000 0.000 0.352 29 Y C 0.602 176.726 175.900 0.373 0.000 1.006 29 Y CA -0.827 57.459 58.100 0.309 0.000 1.277 29 Y CB -0.451 38.309 38.460 0.500 0.000 1.136 29 Y HN -0.037 nan 8.280 nan 0.000 0.523 30 T N -1.289 113.527 114.554 0.435 0.000 2.925 30 T HA 0.156 4.506 4.350 -0.000 0.000 0.285 30 T C 0.713 175.451 174.700 0.064 0.000 1.021 30 T CA -0.712 61.537 62.100 0.249 0.000 1.042 30 T CB 1.029 69.958 68.868 0.101 0.000 1.037 30 T HN 0.554 nan 8.240 nan 0.000 0.481 31 Y N 1.650 121.761 120.300 -0.315 0.000 2.165 31 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 31 Y C 1.941 177.593 175.900 -0.413 0.000 1.155 31 Y CA 2.086 59.701 58.100 -0.809 0.000 1.164 31 Y CB -0.464 37.638 38.460 -0.595 0.000 0.978 31 Y HN 0.760 nan 8.280 nan 0.000 0.513 32 D N 0.030 120.288 120.400 -0.237 0.000 2.117 32 D HA -0.185 4.454 4.640 -0.000 0.000 0.197 32 D C 2.275 178.422 176.300 -0.256 0.000 0.987 32 D CA 1.407 55.255 54.000 -0.253 0.000 0.829 32 D CB -0.413 40.335 40.800 -0.085 0.000 0.961 32 D HN 0.500 nan 8.370 nan 0.000 0.460 33 A N 1.207 123.941 122.820 -0.143 0.000 1.877 33 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 33 A C 2.067 179.530 177.584 -0.203 0.000 1.186 33 A CA 1.103 53.115 52.037 -0.043 0.000 0.620 33 A CB -1.045 18.057 19.000 0.170 0.000 0.822 33 A HN 0.247 nan 8.150 nan 0.000 0.443 34 F N 0.910 120.397 119.950 -0.771 0.000 2.095 34 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 34 F C 2.169 177.553 175.800 -0.693 0.000 1.104 34 F CA 2.166 59.409 58.000 -1.261 0.000 1.232 34 F CB -0.548 37.608 39.000 -1.406 0.000 0.987 34 F HN 0.018 nan 8.300 nan 0.000 0.475 35 V N 0.605 119.992 119.914 -0.878 0.000 2.427 35 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 35 V C 2.753 178.545 176.094 -0.503 0.000 1.051 35 V CA 1.652 63.478 62.300 -0.789 0.000 1.048 35 V CB -1.479 29.900 31.823 -0.740 0.000 0.666 35 V HN 0.534 nan 8.190 nan 0.000 0.456 36 A N 0.012 122.611 122.820 -0.369 0.000 1.898 36 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 36 A C 2.443 179.919 177.584 -0.180 0.000 1.181 36 A CA 1.957 53.862 52.037 -0.220 0.000 0.620 36 A CB -0.778 18.137 19.000 -0.142 0.000 0.819 36 A HN 0.545 nan 8.150 nan 0.000 0.442 37 A N 0.036 122.748 122.820 -0.181 0.000 1.883 37 A HA 0.107 4.426 4.320 -0.000 0.000 0.217 37 A C 2.531 180.057 177.584 -0.096 0.000 1.186 37 A CA 2.302 54.305 52.037 -0.057 0.000 0.624 37 A CB -1.159 17.859 19.000 0.030 0.000 0.822 37 A HN 1.147 nan 8.150 nan 0.000 0.444 38 A N -0.166 122.429 122.820 -0.374 0.000 1.948 38 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 38 A C 2.481 180.001 177.584 -0.106 0.000 1.177 38 A CA 2.292 54.135 52.037 -0.324 0.000 0.636 38 A CB -1.015 17.688 19.000 -0.496 0.000 0.815 38 A HN 1.164 nan 8.150 nan 0.000 0.449 39 A N -0.316 122.412 122.820 -0.153 0.000 1.972 39 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 39 A C 2.432 179.947 177.584 -0.114 0.000 1.169 39 A CA 1.961 53.931 52.037 -0.112 0.000 0.635 39 A CB -0.856 18.068 19.000 -0.127 0.000 0.810 39 A HN 1.102 nan 8.150 nan 0.000 0.446 40 A N -1.450 121.284 122.820 -0.144 0.000 2.015 40 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 40 A C 0.544 177.782 177.584 -0.576 0.000 1.163 40 A CA 0.462 52.307 52.037 -0.320 0.000 0.646 40 A CB -0.394 18.398 19.000 -0.346 0.000 0.806 40 A HN 0.389 nan 8.150 nan 0.000 0.448 41 F N 1.167 121.072 119.950 -0.075 0.000 2.318 41 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 41 F C 0.594 176.378 175.800 -0.027 0.000 1.109 41 F CA -0.453 57.514 58.000 -0.055 0.000 1.234 41 F CB 0.631 39.570 39.000 -0.101 0.000 1.545 41 F HN -0.143 nan 8.300 nan 0.000 0.534 42 S N 1.491 117.195 115.700 0.008 0.000 2.544 42 S HA 0.360 4.830 4.470 -0.000 0.000 0.290 42 S C 1.145 175.773 174.600 0.047 0.000 1.276 42 S CA 0.969 59.181 58.200 0.021 0.000 1.075 42 S CB 0.494 63.687 63.200 -0.013 0.000 0.849 42 S HN 1.054 nan 8.310 nan 0.000 0.494 43 G N 3.311 112.152 108.800 0.068 0.000 2.313 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 43 G C 0.076 175.062 174.900 0.143 0.000 1.023 43 G CA -0.334 44.820 45.100 0.090 0.000 0.626 43 G HN 0.673 nan 8.290 nan 0.000 0.503 44 F N 2.993 122.928 119.950 -0.025 0.000 2.541 44 F HA 0.424 4.951 4.527 -0.000 0.000 0.378 44 F C 1.525 177.345 175.800 0.034 0.000 1.068 44 F CA 1.280 59.291 58.000 0.017 0.000 1.199 44 F CB 0.665 39.616 39.000 -0.083 0.000 1.091 44 F HN 1.300 nan 8.300 nan 0.000 0.555 45 G N 3.687 112.114 108.800 -0.622 0.000 2.166 45 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 45 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 45 G C 0.577 175.397 174.900 -0.132 0.000 0.986 45 G CA 0.808 45.641 45.100 -0.445 0.000 0.683 45 G HN 1.382 nan 8.290 nan 0.000 0.527 46 T N -3.548 110.984 114.554 -0.036 0.000 3.209 46 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 46 T C 0.333 175.061 174.700 0.046 0.000 0.977 46 T CA 0.780 62.886 62.100 0.009 0.000 0.922 46 T CB 0.894 69.773 68.868 0.018 0.000 1.152 46 T HN 0.323 nan 8.240 nan 0.000 0.527 47 T N 2.229 116.826 114.554 0.072 0.000 2.771 47 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 47 T C 0.622 175.348 174.700 0.042 0.000 0.982 47 T CA 0.347 62.499 62.100 0.087 0.000 0.978 47 T CB 0.936 69.907 68.868 0.171 0.000 0.930 47 T HN 0.989 nan 8.240 nan 0.000 0.447 48 G N 2.912 111.733 108.800 0.035 0.000 2.728 48 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.294 48 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.294 48 G C 0.095 175.008 174.900 0.022 0.000 1.342 48 G CA -0.554 44.561 45.100 0.025 0.000 0.866 48 G HN 1.338 nan 8.290 nan 0.000 0.534 49 S N -0.133 115.579 115.700 0.020 0.000 2.580 49 S HA 0.493 4.963 4.470 -0.000 0.000 0.261 49 S C 2.030 176.640 174.600 0.017 0.000 1.366 49 S CA 0.920 59.130 58.200 0.017 0.000 0.996 49 S CB 1.034 64.244 63.200 0.017 0.000 0.902 49 S HN 2.404 nan 8.310 nan 0.000 0.566 50 A N 0.826 123.655 122.820 0.014 0.000 1.940 50 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 50 A C 1.812 179.407 177.584 0.019 0.000 1.176 50 A CA 1.965 54.010 52.037 0.014 0.000 0.631 50 A CB -1.185 17.821 19.000 0.010 0.000 0.814 50 A HN 0.875 nan 8.150 nan 0.000 0.446 51 D N -0.499 119.913 120.400 0.020 0.000 2.117 51 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 51 D C 2.058 178.386 176.300 0.047 0.000 0.982 51 D CA 1.344 55.360 54.000 0.027 0.000 0.828 51 D CB -0.347 40.465 40.800 0.021 0.000 0.967 51 D HN 0.201 nan 8.370 nan 0.000 0.464 52 V N 0.868 120.809 119.914 0.046 0.000 2.343 52 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 52 V C 2.379 178.505 176.094 0.054 0.000 1.051 52 V CA 1.628 63.962 62.300 0.058 0.000 1.036 52 V CB -0.556 31.292 31.823 0.041 0.000 0.654 52 V HN 0.252 nan 8.190 nan 0.000 0.451 53 Q N -0.242 119.575 119.800 0.028 0.000 2.124 53 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 53 Q C 2.347 178.352 176.000 0.009 0.000 0.977 53 Q CA 1.367 57.169 55.803 -0.001 0.000 0.850 53 Q CB -0.214 28.519 28.738 -0.007 0.000 0.901 53 Q HN 0.624 nan 8.270 nan 0.000 0.429 54 K N 0.498 120.920 120.400 0.038 0.000 2.057 54 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 54 K C 2.123 178.786 176.600 0.106 0.000 1.050 54 K CA 0.652 56.973 56.287 0.057 0.000 0.935 54 K CB -0.119 32.408 32.500 0.044 0.000 0.715 54 K HN 0.120 nan 8.250 nan 0.000 0.439 55 R N 1.171 121.754 120.500 0.138 0.000 2.091 55 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 55 R C 2.351 178.846 176.300 0.326 0.000 1.136 55 R CA 1.640 57.892 56.100 0.253 0.000 0.959 55 R CB -0.133 30.324 30.300 0.261 0.000 0.856 55 R HN 0.351 nan 8.270 nan 0.000 0.437 56 E N 0.398 120.728 120.200 0.217 0.000 2.051 56 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 56 E C 1.943 178.620 176.600 0.129 0.000 0.991 56 E CA 1.421 57.956 56.400 0.225 0.000 0.799 56 E CB -0.059 29.681 29.700 0.067 0.000 0.748 56 E HN 0.175 nan 8.360 nan 0.000 0.449 57 V N 0.468 120.406 119.914 0.040 0.000 2.358 57 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 57 V C 2.210 178.454 176.094 0.251 0.000 1.047 57 V CA 2.128 64.509 62.300 0.134 0.000 1.035 57 V CB -0.599 31.305 31.823 0.136 0.000 0.658 57 V HN 0.425 nan 8.190 nan 0.000 0.452 58 A N 0.546 123.519 122.820 0.255 0.000 1.873 58 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 58 A C 2.553 180.469 177.584 0.554 0.000 1.193 58 A CA 2.957 55.213 52.037 0.365 0.000 0.629 58 A CB -1.420 17.732 19.000 0.253 0.000 0.826 58 A HN 1.073 nan 8.150 nan 0.000 0.447 59 A N -1.385 121.809 122.820 0.624 0.000 1.902 59 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 59 A C 2.078 179.955 177.584 0.488 0.000 1.181 59 A CA 1.699 54.148 52.037 0.687 0.000 0.623 59 A CB -0.762 18.695 19.000 0.761 0.000 0.818 59 A HN 0.738 nan 8.150 nan 0.000 0.443 60 F N 0.667 120.545 119.950 -0.121 0.000 2.046 60 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 60 F C 1.944 177.751 175.800 0.010 0.000 1.123 60 F CA 2.025 59.699 58.000 -0.543 0.000 1.199 60 F CB -0.369 38.291 39.000 -0.566 0.000 0.972 60 F HN 0.136 nan 8.300 nan 0.000 0.474 61 L N -0.206 121.127 121.223 0.184 0.000 2.131 61 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 61 L C 2.707 179.733 176.870 0.261 0.000 1.092 61 L CA 0.969 55.875 54.840 0.109 0.000 0.759 61 L CB -1.111 40.925 42.059 -0.038 0.000 0.903 61 L HN 0.323 nan 8.230 nan 0.000 0.435 62 A N -0.768 122.292 122.820 0.401 0.000 1.897 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 62 A C 2.265 179.983 177.584 0.225 0.000 1.181 62 A CA 1.008 53.244 52.037 0.331 0.000 0.620 62 A CB -0.264 18.986 19.000 0.416 0.000 0.821 62 A HN 0.326 nan 8.150 nan 0.000 0.443 63 Q N -0.093 119.855 119.800 0.248 0.000 2.020 63 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 63 Q C 2.442 178.429 176.000 -0.022 0.000 0.982 63 Q CA 2.395 58.288 55.803 0.149 0.000 0.838 63 Q CB -1.304 27.561 28.738 0.212 0.000 0.899 63 Q HN 0.849 nan 8.270 nan 0.000 0.423 64 T N -1.434 112.997 114.554 -0.205 0.000 2.833 64 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 64 T C 2.166 176.617 174.700 -0.415 0.000 1.054 64 T CA 1.578 63.456 62.100 -0.369 0.000 1.135 64 T CB -0.247 68.287 68.868 -0.557 0.000 0.869 64 T HN 0.035 nan 8.240 nan 0.000 0.466 65 S N 0.785 116.312 115.700 -0.289 0.000 2.368 65 S HA -0.099 4.370 4.470 -0.000 0.000 0.225 65 S C 1.826 176.117 174.600 -0.514 0.000 1.030 65 S CA 1.346 59.244 58.200 -0.503 0.000 0.999 65 S CB -0.575 62.050 63.200 -0.959 0.000 0.844 65 S HN 0.825 nan 8.310 nan 0.000 0.459 66 H N 1.957 120.813 119.070 -0.357 0.000 2.290 66 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 66 H C 2.001 177.341 175.328 0.020 0.000 1.087 66 H CA 1.929 58.004 56.048 0.044 0.000 1.291 66 H CB -0.162 29.700 29.762 0.166 0.000 1.369 66 H HN 0.183 nan 8.280 nan 0.000 0.492 67 E N -0.484 119.628 120.200 -0.146 0.000 2.209 67 E HA -0.119 4.230 4.350 -0.000 0.000 0.196 67 E C 1.607 178.102 176.600 -0.175 0.000 0.993 67 E CA 1.711 57.998 56.400 -0.189 0.000 0.819 67 E CB -0.383 29.212 29.700 -0.174 0.000 0.745 67 E HN 0.762 nan 8.360 nan 0.000 0.477 68 T N -2.436 112.013 114.554 -0.175 0.000 3.174 68 T HA 0.132 4.482 4.350 -0.000 0.000 0.269 68 T C 0.599 175.416 174.700 0.194 0.000 1.017 68 T CA -0.288 61.800 62.100 -0.020 0.000 0.899 68 T CB 0.221 68.924 68.868 -0.274 0.000 1.077 68 T HN -0.144 nan 8.240 nan 0.000 0.552 69 T N 1.093 115.754 114.554 0.179 0.000 2.851 69 T HA 0.486 4.836 4.350 -0.000 0.000 0.298 69 T C 1.199 176.194 174.700 0.492 0.000 0.977 69 T CA 0.014 62.319 62.100 0.341 0.000 1.126 69 T CB 0.479 69.620 68.868 0.455 0.000 0.916 69 T HN 0.414 nan 8.240 nan 0.000 0.529 70 G N 3.301 112.382 108.800 0.469 0.000 3.523 70 G HA2 0.438 4.397 3.960 -0.000 0.000 0.270 70 G HA3 0.438 4.397 3.960 -0.000 0.000 0.270 70 G C 0.639 175.758 174.900 0.365 0.000 1.134 70 G CA -0.185 45.175 45.100 0.434 0.000 0.825 70 G HN 0.941 nan 8.290 nan 0.000 0.534 71 G N 0.090 109.135 108.800 0.409 0.000 2.503 71 G HA2 0.480 4.440 3.960 -0.000 0.000 0.257 71 G HA3 0.480 4.440 3.960 -0.000 0.000 0.257 71 G C -0.454 174.621 174.900 0.292 0.000 1.214 71 G CA -0.787 44.462 45.100 0.247 0.000 0.839 71 G HN 0.502 nan 8.290 nan 0.000 0.559 72 W N -0.753 120.406 121.300 -0.234 0.000 3.047 72 W HA 0.639 5.299 4.660 -0.000 0.000 0.341 72 W C 0.741 177.146 176.519 -0.191 0.000 1.225 72 W CA -0.544 56.693 57.345 -0.181 0.000 1.150 72 W CB 1.349 30.703 29.460 -0.177 0.000 1.470 72 W HN 0.713 nan 8.180 nan 0.000 0.578 73 A N 0.594 123.395 122.820 -0.032 0.000 1.940 73 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 73 A C 1.571 178.985 177.584 -0.283 0.000 1.176 73 A CA 2.486 54.431 52.037 -0.152 0.000 0.631 73 A CB -1.412 17.573 19.000 -0.026 0.000 0.814 73 A HN 0.872 nan 8.150 nan 0.000 0.446 74 T N -2.784 111.569 114.554 -0.334 0.000 3.243 74 T HA 0.644 4.994 4.350 -0.000 0.000 0.264 74 T C 0.380 174.643 174.700 -0.728 0.000 1.000 74 T CA 0.197 62.090 62.100 -0.345 0.000 0.901 74 T CB -0.248 68.588 68.868 -0.052 0.000 1.083 74 T HN 0.614 nan 8.240 nan 0.000 0.559 75 A N 2.681 124.611 122.820 -1.482 0.000 2.462 75 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 75 A C -2.255 174.948 177.584 -0.635 0.000 1.076 75 A CA -1.417 49.475 52.037 -1.909 0.000 0.773 75 A CB -0.343 17.267 19.000 -2.317 0.000 1.010 75 A HN 0.285 nan 8.150 nan 0.000 0.493 76 P HA -0.006 nan 4.420 nan 0.000 0.259 76 P C -0.237 177.171 177.300 0.179 0.000 1.163 76 P CA 0.871 63.983 63.100 0.019 0.000 0.760 76 P CB 0.162 31.919 31.700 0.095 0.000 0.762 77 D N 1.391 121.855 120.400 0.107 0.000 3.077 77 D HA -0.175 4.465 4.640 -0.000 0.000 0.217 77 D C 0.753 177.073 176.300 0.033 0.000 1.162 77 D CA 2.121 56.181 54.000 0.100 0.000 0.943 77 D CB -1.516 39.393 40.800 0.181 0.000 1.122 77 D HN 0.848 nan 8.370 nan 0.000 0.413 78 G N -0.811 107.953 108.800 -0.060 0.000 2.699 78 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 78 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 78 G C 0.861 175.605 174.900 -0.260 0.000 1.301 78 G CA 0.246 45.223 45.100 -0.206 0.000 0.816 78 G HN 0.766 nan 8.290 nan 0.000 0.595 79 A N -0.172 122.283 122.820 -0.608 0.000 2.070 79 A HA 0.292 4.612 4.320 -0.000 0.000 0.220 79 A C 1.586 178.772 177.584 -0.664 0.000 1.159 79 A CA 2.284 53.921 52.037 -0.666 0.000 0.656 79 A CB -0.358 18.103 19.000 -0.898 0.000 0.800 79 A HN 1.128 nan 8.150 nan 0.000 0.453 80 F N -0.945 118.834 119.950 -0.285 0.000 2.663 80 F HA 0.468 4.995 4.527 -0.000 0.000 0.299 80 F C 1.638 177.446 175.800 0.012 0.000 1.143 80 F CA -0.253 57.385 58.000 -0.604 0.000 1.387 80 F CB -0.403 38.180 39.000 -0.695 0.000 1.019 80 F HN 0.212 nan 8.300 nan 0.000 0.523 81 A N -2.119 120.842 122.820 0.235 0.000 2.431 81 A HA 0.214 4.534 4.320 -0.000 0.000 0.239 81 A C 0.580 178.228 177.584 0.106 0.000 1.230 81 A CA -0.247 51.892 52.037 0.171 0.000 0.928 81 A CB -0.469 18.538 19.000 0.012 0.000 1.006 81 A HN 0.451 nan 8.150 nan 0.000 0.520 82 W N 0.417 121.949 121.300 0.387 0.000 2.693 82 W HA 0.443 5.103 4.660 -0.000 0.000 0.415 82 W C 1.125 177.863 176.519 0.364 0.000 0.932 82 W CA -0.447 57.099 57.345 0.335 0.000 2.200 82 W CB 0.205 29.809 29.460 0.240 0.000 1.188 82 W HN 0.331 nan 8.180 nan 0.000 0.665 83 G N -0.959 108.162 108.800 0.536 0.000 2.636 83 G HA2 0.121 4.081 3.960 -0.000 0.000 0.246 83 G HA3 0.121 4.081 3.960 -0.000 0.000 0.246 83 G C -0.448 174.608 174.900 0.259 0.000 1.216 83 G CA 0.060 45.292 45.100 0.220 0.000 0.854 83 G HN 0.359 nan 8.290 nan 0.000 0.572 84 Y N -1.869 118.367 120.300 -0.106 0.000 3.929 84 Y HA -0.218 4.332 4.550 -0.000 0.000 0.225 84 Y C 1.981 177.917 175.900 0.060 0.000 1.200 84 Y CA 0.223 58.225 58.100 -0.163 0.000 1.791 84 Y CB -1.796 36.468 38.460 -0.326 0.000 1.561 84 Y HN 0.588 nan 8.280 nan 0.000 0.657 85 c N -0.301 118.330 118.600 0.052 0.000 2.594 85 c HA 0.351 4.921 4.570 -0.000 0.000 0.265 85 c C 0.607 174.353 174.090 -0.573 0.000 1.351 85 c CA 0.209 56.411 56.329 -0.211 0.000 1.744 85 c CB -0.945 41.365 42.510 -0.332 0.000 1.890 85 c HN 0.264 nan 8.230 nan 0.000 0.551 86 F N 0.292 120.350 119.950 0.179 0.000 2.588 86 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 86 F C 0.688 176.562 175.800 0.124 0.000 1.069 86 F CA -0.830 57.225 58.000 0.092 0.000 0.931 86 F CB 1.328 40.334 39.000 0.010 0.000 1.260 86 F HN -0.009 nan 8.300 nan 0.000 0.465 87 K N -0.516 119.994 120.400 0.183 0.000 2.450 87 K HA 0.388 4.708 4.320 -0.000 0.000 0.206 87 K C -0.436 176.170 176.600 0.009 0.000 1.148 87 K CA -0.057 56.258 56.287 0.047 0.000 1.014 87 K CB 0.927 33.204 32.500 -0.372 0.000 0.966 87 K HN 0.638 nan 8.250 nan 0.000 0.566 88 Q N 1.462 121.276 119.800 0.023 0.000 2.394 88 Q HA 0.219 4.559 4.340 -0.000 0.000 0.273 88 Q C -1.496 174.448 176.000 -0.093 0.000 1.089 88 Q CA -0.834 54.968 55.803 -0.002 0.000 0.812 88 Q CB 2.770 31.489 28.738 -0.033 0.000 1.353 88 Q HN 0.172 nan 8.270 nan 0.000 0.438 89 E N 1.569 121.680 120.200 -0.148 0.000 2.392 89 E HA 0.083 4.433 4.350 -0.000 0.000 0.264 89 E C -0.768 175.609 176.600 -0.372 0.000 1.024 89 E CA -0.264 55.989 56.400 -0.244 0.000 0.903 89 E CB 0.697 30.287 29.700 -0.183 0.000 0.963 89 E HN 0.256 nan 8.360 nan 0.000 0.432 90 R N 2.556 122.868 120.500 -0.313 0.000 2.295 90 R HA 0.338 4.678 4.340 -0.000 0.000 0.324 90 R C -0.094 176.067 176.300 -0.231 0.000 0.968 90 R CA 0.600 56.525 56.100 -0.291 0.000 0.837 90 R CB 1.074 31.190 30.300 -0.307 0.000 1.133 90 R HN 0.716 nan 8.270 nan 0.000 0.450 91 G N 3.018 111.687 108.800 -0.219 0.000 2.295 91 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 91 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 91 G C 0.226 175.069 174.900 -0.095 0.000 1.055 91 G CA 0.141 45.154 45.100 -0.145 0.000 0.922 91 G HN 0.924 nan 8.290 nan 0.000 0.503 92 A N -0.323 122.441 122.820 -0.093 0.000 2.555 92 A HA 0.576 4.896 4.320 -0.000 0.000 0.233 92 A C 1.602 179.203 177.584 0.029 0.000 1.060 92 A CA 1.236 53.312 52.037 0.065 0.000 0.759 92 A CB 0.355 19.501 19.000 0.242 0.000 0.995 92 A HN 1.072 nan 8.150 nan 0.000 0.506 93 S N -0.347 115.357 115.700 0.008 0.000 2.501 93 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 93 S C 0.886 175.456 174.600 -0.049 0.000 0.997 93 S CA 0.653 58.833 58.200 -0.034 0.000 0.919 93 S CB -0.304 62.865 63.200 -0.053 0.000 0.778 93 S HN 1.226 nan 8.310 nan 0.000 0.523 94 S N 0.654 116.310 115.700 -0.073 0.000 2.776 94 S HA 0.359 4.829 4.470 -0.000 0.000 0.292 94 S C -0.754 173.868 174.600 0.036 0.000 1.187 94 S CA -0.510 57.647 58.200 -0.071 0.000 0.834 94 S CB 0.861 63.960 63.200 -0.169 0.000 1.199 94 S HN 0.091 nan 8.310 nan 0.000 0.514 95 D N -1.148 119.280 120.400 0.047 0.000 2.340 95 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 95 D C -0.079 176.378 176.300 0.262 0.000 1.039 95 D CA -0.021 54.042 54.000 0.104 0.000 0.866 95 D CB -0.947 39.868 40.800 0.024 0.000 0.913 95 D HN 0.581 nan 8.370 nan 0.000 0.523 96 Y N -0.844 119.511 120.300 0.091 0.000 3.589 96 Y HA -0.317 4.233 4.550 -0.000 0.000 0.218 96 Y C 0.372 176.416 175.900 0.240 0.000 1.234 96 Y CA 0.055 58.235 58.100 0.134 0.000 1.576 96 Y CB -2.192 36.251 38.460 -0.028 0.000 1.487 96 Y HN 0.378 nan 8.280 nan 0.000 0.616 97 c N 1.396 120.177 118.600 0.302 0.000 2.285 97 c HA 0.662 5.232 4.570 -0.000 0.000 0.335 97 c C 0.759 174.977 174.090 0.214 0.000 1.267 97 c CA 0.122 56.614 56.329 0.271 0.000 1.762 97 c CB 0.065 42.719 42.510 0.241 0.000 2.365 97 c HN 0.393 nan 8.230 nan 0.000 0.527 98 T N 9.242 123.939 114.554 0.239 0.000 2.809 98 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 98 T C -2.483 172.333 174.700 0.194 0.000 1.015 98 T CA -0.426 61.813 62.100 0.231 0.000 0.954 98 T CB 1.256 70.329 68.868 0.342 0.000 0.950 98 T HN 0.675 nan 8.240 nan 0.000 0.450 99 P HA 0.107 nan 4.420 nan 0.000 0.261 99 P C -0.633 176.728 177.300 0.101 0.000 1.173 99 P CA 0.134 63.295 63.100 0.102 0.000 0.760 99 P CB 0.571 32.313 31.700 0.070 0.000 0.783 100 S N 1.681 117.439 115.700 0.096 0.000 2.614 100 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 100 S C 0.963 175.573 174.600 0.016 0.000 1.161 100 S CA -0.108 58.141 58.200 0.081 0.000 0.969 100 S CB 1.234 64.544 63.200 0.183 0.000 1.059 100 S HN 0.396 nan 8.310 nan 0.000 0.482 101 A N 3.764 126.563 122.820 -0.034 0.000 1.877 101 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 101 A C 1.922 179.398 177.584 -0.181 0.000 1.186 101 A CA 1.687 53.675 52.037 -0.082 0.000 0.620 101 A CB -0.852 18.100 19.000 -0.080 0.000 0.822 101 A HN 0.871 nan 8.150 nan 0.000 0.443 102 Q N -1.998 117.621 119.800 -0.302 0.000 2.050 102 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 102 Q C -0.196 175.285 176.000 -0.866 0.000 0.980 102 Q CA 1.261 56.633 55.803 -0.719 0.000 0.840 102 Q CB -0.048 28.122 28.738 -0.946 0.000 0.898 102 Q HN 0.831 nan 8.270 nan 0.000 0.424 103 W N 1.054 122.363 121.300 0.016 0.000 2.104 103 W HA 0.333 4.993 4.660 -0.000 0.000 0.291 103 W C -2.339 174.163 176.519 -0.029 0.000 0.936 103 W CA -2.085 55.256 57.345 -0.007 0.000 1.856 103 W CB 0.963 30.427 29.460 0.008 0.000 2.036 103 W HN -0.022 nan 8.180 nan 0.000 0.393 104 P HA 0.075 nan 4.420 nan 0.000 0.271 104 P C 0.160 177.510 177.300 0.083 0.000 1.216 104 P CA 0.050 63.199 63.100 0.080 0.000 0.776 104 P CB 1.032 32.759 31.700 0.045 0.000 0.881 105 c N 2.631 121.286 118.600 0.093 0.000 2.637 105 c HA 0.486 5.056 4.570 -0.000 0.000 0.418 105 c C 1.282 175.472 174.090 0.166 0.000 1.319 105 c CA -0.295 56.135 56.329 0.169 0.000 1.949 105 c CB -0.292 42.354 42.510 0.227 0.000 2.639 105 c HN 0.601 nan 8.230 nan 0.000 0.594 106 A N 4.754 127.703 122.820 0.214 0.000 2.331 106 A HA 0.631 4.951 4.320 -0.000 0.000 0.283 106 A C -2.341 175.280 177.584 0.061 0.000 1.142 106 A CA -1.048 51.056 52.037 0.112 0.000 0.812 106 A CB -0.130 18.930 19.000 0.099 0.000 1.074 106 A HN 0.728 nan 8.150 nan 0.000 0.497 107 P HA 0.300 nan 4.420 nan 0.000 0.268 107 P C 1.061 178.349 177.300 -0.020 0.000 1.204 107 P CA 1.661 64.768 63.100 0.012 0.000 0.768 107 P CB 0.814 32.521 31.700 0.012 0.000 0.842 108 G N 1.217 109.997 108.800 -0.034 0.000 2.189 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 108 G C 0.187 175.015 174.900 -0.119 0.000 0.975 108 G CA 0.103 45.168 45.100 -0.059 0.000 0.644 108 G HN 0.480 nan 8.290 nan 0.000 0.537 109 K N 0.394 120.688 120.400 -0.177 0.000 2.098 109 K HA 0.687 5.007 4.320 -0.000 0.000 0.258 109 K C 0.531 176.768 176.600 -0.605 0.000 0.973 109 K CA -0.481 55.584 56.287 -0.371 0.000 0.898 109 K CB 1.096 33.368 32.500 -0.380 0.000 1.057 109 K HN 0.374 nan 8.250 nan 0.000 0.447 110 R N 1.738 121.729 120.500 -0.848 0.000 2.628 110 R HA 0.300 4.640 4.340 -0.000 0.000 0.288 110 R C -0.483 175.051 176.300 -1.277 0.000 0.980 110 R CA -0.688 54.914 56.100 -0.830 0.000 0.891 110 R CB 0.880 30.924 30.300 -0.427 0.000 1.188 110 R HN 0.559 nan 8.270 nan 0.000 0.450 111 Y N 1.624 121.668 120.300 -0.427 0.000 2.801 111 Y HA 0.125 4.675 4.550 -0.000 0.000 0.318 111 Y C 0.271 175.929 175.900 -0.402 0.000 1.073 111 Y CA -1.123 56.626 58.100 -0.586 0.000 1.360 111 Y CB -0.533 37.677 38.460 -0.416 0.000 1.220 111 Y HN 0.484 nan 8.280 nan 0.000 0.536 112 Y N -1.273 118.896 120.300 -0.217 0.000 2.279 112 Y HA 0.565 5.115 4.550 -0.000 0.000 0.350 112 Y C 1.079 176.791 175.900 -0.314 0.000 1.288 112 Y CA -1.995 55.838 58.100 -0.445 0.000 1.547 112 Y CB -0.113 38.275 38.460 -0.121 0.000 1.381 112 Y HN 0.178 nan 8.280 nan 0.000 0.630 113 G N 1.294 110.065 108.800 -0.048 0.000 2.365 113 G HA2 0.446 4.405 3.960 -0.000 0.000 0.249 113 G HA3 0.446 4.405 3.960 -0.000 0.000 0.249 113 G C -0.503 174.458 174.900 0.101 0.000 1.288 113 G CA -0.884 44.186 45.100 -0.050 0.000 0.887 113 G HN 0.652 nan 8.290 nan 0.000 0.524 114 R N 1.185 121.725 120.500 0.067 0.000 2.725 114 R HA 0.676 5.016 4.340 -0.000 0.000 0.277 114 R C 0.407 176.717 176.300 0.017 0.000 0.987 114 R CA 0.143 56.291 56.100 0.081 0.000 0.901 114 R CB 2.133 32.520 30.300 0.145 0.000 1.207 114 R HN 1.204 nan 8.270 nan 0.000 0.463 115 G N 2.309 111.142 108.800 0.056 0.000 2.741 115 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.222 115 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.222 115 G C -2.118 172.776 174.900 -0.010 0.000 1.364 115 G CA -0.735 44.430 45.100 0.108 0.000 0.866 115 G HN 0.439 nan 8.290 nan 0.000 0.555 116 P HA 0.021 nan 4.420 nan 0.000 0.215 116 P C 1.799 178.886 177.300 -0.355 0.000 1.153 116 P CA 1.434 64.285 63.100 -0.414 0.000 0.853 116 P CB 0.095 31.627 31.700 -0.282 0.000 0.788 117 I N -1.218 119.213 120.570 -0.232 0.000 3.861 117 I HA 0.092 4.262 4.170 -0.000 0.000 0.329 117 I C 0.113 176.068 176.117 -0.270 0.000 1.321 117 I CA 0.135 61.264 61.300 -0.284 0.000 1.126 117 I CB -0.897 36.904 38.000 -0.331 0.000 1.018 117 I HN -0.159 nan 8.210 nan 0.000 0.407 118 Q N 0.531 120.214 119.800 -0.195 0.000 2.439 118 Q HA -0.224 4.116 4.340 -0.000 0.000 0.325 118 Q C 0.064 175.950 176.000 -0.190 0.000 1.372 118 Q CA 0.446 56.156 55.803 -0.156 0.000 0.909 118 Q CB -1.945 26.703 28.738 -0.150 0.000 1.167 118 Q HN 0.400 nan 8.270 nan 0.000 0.418 119 L N 0.196 121.293 121.223 -0.211 0.000 2.615 119 L HA -0.034 4.306 4.340 -0.000 0.000 0.284 119 L C 0.275 177.011 176.870 -0.222 0.000 1.237 119 L CA 1.262 55.940 54.840 -0.271 0.000 0.905 119 L CB 0.549 42.350 42.059 -0.430 0.000 1.149 119 L HN 0.251 nan 8.230 nan 0.000 0.499 120 S N 3.468 119.052 115.700 -0.193 0.000 2.599 120 S HA 0.718 5.188 4.470 -0.000 0.000 0.287 120 S C -1.550 172.910 174.600 -0.233 0.000 1.105 120 S CA -0.546 57.471 58.200 -0.305 0.000 0.899 120 S CB 0.995 63.797 63.200 -0.663 0.000 1.100 120 S HN 0.838 nan 8.310 nan 0.000 0.482 121 H N 1.533 120.613 119.070 0.018 0.000 4.744 121 H HA -0.107 4.448 4.556 -0.000 0.000 0.269 121 H C 0.671 175.833 175.328 -0.277 0.000 0.559 121 H CA 0.560 56.487 56.048 -0.201 0.000 0.714 121 H CB -0.478 28.700 29.762 -0.974 0.000 0.942 121 H HN 0.871 nan 8.280 nan 0.000 0.311 122 N N 2.131 120.594 118.700 -0.394 0.000 2.149 122 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 122 N C 1.574 176.921 175.510 -0.272 0.000 1.019 122 N CA 2.562 55.201 53.050 -0.685 0.000 0.857 122 N CB -0.564 37.543 38.487 -0.633 0.000 0.997 122 N HN 0.728 nan 8.380 nan 0.000 0.426 123 Y N -0.506 119.782 120.300 -0.020 0.000 2.578 123 Y HA 0.341 4.891 4.550 -0.000 0.000 0.297 123 Y C 1.198 176.969 175.900 -0.216 0.000 1.176 123 Y CA -0.252 57.788 58.100 -0.099 0.000 1.315 123 Y CB -1.022 37.498 38.460 0.101 0.000 1.031 123 Y HN 0.026 nan 8.280 nan 0.000 0.524 124 N N -1.444 117.175 118.700 -0.135 0.000 2.545 124 N HA 0.004 4.744 4.740 -0.000 0.000 0.190 124 N C 0.866 176.146 175.510 -0.384 0.000 1.043 124 N CA 0.177 53.169 53.050 -0.096 0.000 0.879 124 N CB -0.250 38.299 38.487 0.103 0.000 1.210 124 N HN 0.133 nan 8.380 nan 0.000 0.437 125 Y N 1.508 121.584 120.300 -0.374 0.000 2.207 125 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 125 Y C 2.462 178.074 175.900 -0.480 0.000 1.156 125 Y CA 1.453 59.339 58.100 -0.357 0.000 1.182 125 Y CB -0.750 37.596 38.460 -0.191 0.000 0.979 125 Y HN 0.089 nan 8.280 nan 0.000 0.521 126 G N 0.384 108.913 108.800 -0.452 0.000 2.552 126 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 126 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 126 G C -0.558 173.705 174.900 -1.061 0.000 1.240 126 G CA 1.119 45.825 45.100 -0.656 0.000 0.796 126 G HN 0.269 nan 8.290 nan 0.000 0.568 127 P HA -0.087 nan 4.420 nan 0.000 0.216 127 P C 2.143 178.876 177.300 -0.945 0.000 1.153 127 P CA 2.206 64.720 63.100 -0.976 0.000 0.858 127 P CB -0.229 31.117 31.700 -0.591 0.000 0.789 128 A N -0.098 121.858 122.820 -1.439 0.000 1.877 128 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 128 A C 2.558 179.753 177.584 -0.649 0.000 1.186 128 A CA 2.137 53.227 52.037 -1.579 0.000 0.620 128 A CB -1.931 16.288 19.000 -1.301 0.000 0.822 128 A HN 0.283 nan 8.150 nan 0.000 0.443 129 G N -0.498 108.050 108.800 -0.420 0.000 2.418 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 129 G C 1.696 176.531 174.900 -0.109 0.000 1.158 129 G CA 1.210 46.205 45.100 -0.174 0.000 0.771 129 G HN 0.592 nan 8.290 nan 0.000 0.545 130 R N 0.676 121.108 120.500 -0.114 0.000 2.105 130 R HA 0.001 4.341 4.340 -0.000 0.000 0.239 130 R C 2.695 178.991 176.300 -0.006 0.000 1.135 130 R CA 1.812 57.910 56.100 -0.002 0.000 0.967 130 R CB -0.398 29.960 30.300 0.098 0.000 0.861 130 R HN 0.287 nan 8.270 nan 0.000 0.442 131 A N 0.155 122.938 122.820 -0.062 0.000 1.930 131 A HA 0.011 4.330 4.320 -0.000 0.000 0.215 131 A C 2.086 179.691 177.584 0.036 0.000 1.176 131 A CA 1.103 53.166 52.037 0.044 0.000 0.632 131 A CB -0.235 18.875 19.000 0.183 0.000 0.819 131 A HN 0.364 nan 8.150 nan 0.000 0.445 132 I N -1.404 119.174 120.570 0.013 0.000 2.876 132 I HA 0.102 4.272 4.170 -0.000 0.000 0.264 132 I C 1.680 177.799 176.117 0.004 0.000 1.204 132 I CA 1.005 62.323 61.300 0.031 0.000 1.485 132 I CB 0.100 38.140 38.000 0.066 0.000 1.103 132 I HN 0.479 nan 8.210 nan 0.000 0.446 133 G N 0.910 109.710 108.800 -0.000 0.000 2.154 133 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.186 133 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.186 133 G C -0.144 174.763 174.900 0.013 0.000 1.000 133 G CA -0.052 45.051 45.100 0.005 0.000 0.664 133 G HN 0.182 nan 8.290 nan 0.000 0.513 134 V N 0.296 120.217 119.914 0.013 0.000 2.925 134 V HA 0.667 4.786 4.120 -0.000 0.000 0.311 134 V C -1.196 174.914 176.094 0.027 0.000 1.104 134 V CA -0.750 61.563 62.300 0.022 0.000 0.954 134 V CB 2.080 33.920 31.823 0.027 0.000 1.022 134 V HN 0.191 nan 8.190 nan 0.000 0.427 135 D N 4.608 125.031 120.400 0.039 0.000 2.374 135 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 135 D C 0.774 177.112 176.300 0.063 0.000 1.229 135 D CA 0.224 54.256 54.000 0.053 0.000 0.895 135 D CB 0.844 41.676 40.800 0.054 0.000 1.046 135 D HN 0.542 nan 8.370 nan 0.000 0.498 136 L N 3.466 124.733 121.223 0.073 0.000 2.592 136 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 136 L C 2.139 179.109 176.870 0.166 0.000 1.127 136 L CA -0.075 54.845 54.840 0.133 0.000 0.884 136 L CB 0.228 42.396 42.059 0.182 0.000 1.065 136 L HN 0.360 nan 8.230 nan 0.000 0.457 137 L N -0.093 121.207 121.223 0.128 0.000 2.131 137 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 137 L C 2.712 179.689 176.870 0.177 0.000 1.087 137 L CA 1.136 56.070 54.840 0.157 0.000 0.767 137 L CB -0.341 41.784 42.059 0.110 0.000 0.917 137 L HN 0.272 nan 8.230 nan 0.000 0.441 138 A N -0.923 121.957 122.820 0.101 0.000 1.984 138 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 138 A C 1.109 178.703 177.584 0.017 0.000 1.173 138 A CA 0.794 52.865 52.037 0.057 0.000 0.673 138 A CB -0.131 18.897 19.000 0.046 0.000 0.830 138 A HN 0.356 nan 8.150 nan 0.000 0.453 139 N N -0.367 118.348 118.700 0.024 0.000 2.844 139 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 139 N C -2.324 173.186 175.510 0.000 0.000 1.574 139 N CA -1.922 51.125 53.050 -0.004 0.000 0.838 139 N CB 1.225 39.718 38.487 0.011 0.000 1.177 139 N HN 0.055 nan 8.380 nan 0.000 0.495 140 P HA -0.017 nan 4.420 nan 0.000 0.226 140 P C 0.174 177.466 177.300 -0.013 0.000 1.153 140 P CA 0.872 63.924 63.100 -0.080 0.000 0.777 140 P CB 0.573 31.929 31.700 -0.572 0.000 0.794 141 D N -0.336 120.018 120.400 -0.077 0.000 2.312 141 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 141 D C 1.879 178.193 176.300 0.024 0.000 0.964 141 D CA 0.338 54.312 54.000 -0.042 0.000 0.877 141 D CB -0.171 40.592 40.800 -0.061 0.000 0.924 141 D HN 0.081 nan 8.370 nan 0.000 0.515 142 L N 1.037 122.288 121.223 0.048 0.000 2.129 142 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 142 L C 2.250 179.189 176.870 0.116 0.000 1.087 142 L CA 1.163 56.049 54.840 0.078 0.000 0.757 142 L CB -0.281 41.823 42.059 0.075 0.000 0.896 142 L HN -0.123 nan 8.230 nan 0.000 0.434 143 V N -0.881 119.109 119.914 0.128 0.000 2.913 143 V HA -0.165 3.954 4.120 -0.000 0.000 0.260 143 V C 2.216 178.389 176.094 0.132 0.000 1.098 143 V CA 1.341 63.724 62.300 0.138 0.000 1.121 143 V CB -1.048 30.858 31.823 0.138 0.000 0.714 143 V HN 0.561 nan 8.190 nan 0.000 0.487 144 A N -0.159 122.695 122.820 0.057 0.000 2.390 144 A HA 0.158 4.478 4.320 -0.000 0.000 0.232 144 A C 1.995 179.461 177.584 -0.198 0.000 1.233 144 A CA 0.919 52.881 52.037 -0.125 0.000 0.907 144 A CB -0.029 18.911 19.000 -0.100 0.000 0.967 144 A HN 0.556 nan 8.150 nan 0.000 0.512 145 T N -4.375 110.229 114.554 0.083 0.000 2.954 145 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 145 T C 0.054 174.953 174.700 0.333 0.000 0.983 145 T CA 0.308 62.503 62.100 0.158 0.000 0.941 145 T CB 0.119 69.034 68.868 0.077 0.000 1.141 145 T HN 0.168 nan 8.240 nan 0.000 0.500 146 D N 0.921 121.507 120.400 0.310 0.000 2.381 146 D HA 0.593 5.233 4.640 -0.000 0.000 0.235 146 D C 1.165 177.543 176.300 0.130 0.000 1.068 146 D CA -0.167 53.949 54.000 0.194 0.000 0.832 146 D CB 2.061 42.935 40.800 0.123 0.000 1.101 146 D HN 0.177 nan 8.370 nan 0.000 0.515 147 A N 3.141 125.847 122.820 -0.190 0.000 1.933 147 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 147 A C 1.920 179.500 177.584 -0.006 0.000 1.175 147 A CA 1.635 53.356 52.037 -0.527 0.000 0.628 147 A CB -0.275 18.338 19.000 -0.645 0.000 0.814 147 A HN 0.636 nan 8.150 nan 0.000 0.444 148 T N -0.598 113.998 114.554 0.069 0.000 2.812 148 T HA -0.059 4.290 4.350 -0.000 0.000 0.264 148 T C 1.873 176.678 174.700 0.176 0.000 1.042 148 T CA 1.325 63.516 62.100 0.151 0.000 1.140 148 T CB -0.351 68.561 68.868 0.073 0.000 0.870 148 T HN 0.151 nan 8.240 nan 0.000 0.445 149 V N 1.383 121.378 119.914 0.136 0.000 2.343 149 V HA -0.186 3.933 4.120 -0.000 0.000 0.247 149 V C 2.729 178.919 176.094 0.160 0.000 1.051 149 V CA 1.806 64.191 62.300 0.141 0.000 1.036 149 V CB -0.886 31.006 31.823 0.114 0.000 0.654 149 V HN 0.454 nan 8.190 nan 0.000 0.451 150 S N -0.594 115.209 115.700 0.171 0.000 2.369 150 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 150 S C 1.825 176.499 174.600 0.123 0.000 1.043 150 S CA 2.174 60.469 58.200 0.159 0.000 1.074 150 S CB -0.400 62.952 63.200 0.253 0.000 0.962 150 S HN 0.503 nan 8.310 nan 0.000 0.433 151 F N 1.655 121.759 119.950 0.258 0.000 2.134 151 F HA 0.030 4.556 4.527 -0.000 0.000 0.299 151 F C 2.343 178.229 175.800 0.143 0.000 1.097 151 F CA 1.190 59.346 58.000 0.260 0.000 1.264 151 F CB -0.420 38.719 39.000 0.231 0.000 1.001 151 F HN 0.161 nan 8.300 nan 0.000 0.479 152 K N -0.399 120.186 120.400 0.308 0.000 2.113 152 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 152 K C 2.102 178.812 176.600 0.182 0.000 1.047 152 K CA 2.028 58.484 56.287 0.281 0.000 0.928 152 K CB -0.667 32.046 32.500 0.355 0.000 0.716 152 K HN 0.422 nan 8.250 nan 0.000 0.446 153 T N -1.083 113.574 114.554 0.171 0.000 2.821 153 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 153 T C 2.104 176.956 174.700 0.252 0.000 1.046 153 T CA 1.022 63.221 62.100 0.164 0.000 1.139 153 T CB -0.189 68.688 68.868 0.015 0.000 0.871 153 T HN 0.167 nan 8.240 nan 0.000 0.454 154 A N 1.380 124.329 122.820 0.215 0.000 1.930 154 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 154 A C 2.446 180.254 177.584 0.373 0.000 1.175 154 A CA 1.429 53.650 52.037 0.307 0.000 0.627 154 A CB -0.701 18.502 19.000 0.338 0.000 0.815 154 A HN 0.556 nan 8.150 nan 0.000 0.443 155 M N -2.621 116.986 119.600 0.012 0.000 2.288 155 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 155 M C 1.960 177.843 176.300 -0.696 0.000 1.072 155 M CA 1.158 56.170 55.300 -0.480 0.000 1.132 155 M CB -0.263 31.701 32.600 -1.061 0.000 1.386 155 M HN 0.737 nan 8.290 nan 0.000 0.432 156 W N 1.009 121.814 121.300 -0.826 0.000 2.335 156 W HA -0.293 4.367 4.660 -0.000 0.000 0.311 156 W C 1.984 178.445 176.519 -0.097 0.000 1.213 156 W CA 1.767 58.874 57.345 -0.398 0.000 1.274 156 W CB -0.643 28.777 29.460 -0.066 0.000 1.148 156 W HN 0.225 nan 8.180 nan 0.000 0.498 157 F N 0.080 119.832 119.950 -0.330 0.000 2.134 157 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 157 F C 2.272 177.884 175.800 -0.312 0.000 1.097 157 F CA 2.468 60.167 58.000 -0.502 0.000 1.264 157 F CB -1.048 37.922 39.000 -0.048 0.000 1.001 157 F HN 0.109 nan 8.300 nan 0.000 0.479 158 W N 0.610 121.850 121.300 -0.101 0.000 2.358 158 W HA -0.197 4.463 4.660 -0.001 0.000 0.303 158 W C 1.557 177.970 176.519 -0.176 0.000 1.208 158 W CA 1.353 58.692 57.345 -0.010 0.000 1.274 158 W CB -0.168 29.436 29.460 0.241 0.000 1.138 158 W HN 0.020 nan 8.180 nan 0.000 0.515 159 M N 0.420 119.946 119.600 -0.124 0.000 2.561 159 M HA 0.080 4.560 4.480 -0.000 0.000 0.238 159 M C -0.051 176.080 176.300 -0.280 0.000 1.131 159 M CA 0.870 56.089 55.300 -0.135 0.000 1.046 159 M CB -0.881 31.698 32.600 -0.034 0.000 1.532 159 M HN -0.342 nan 8.290 nan 0.000 0.497 160 T N 1.339 115.569 114.554 -0.541 0.000 2.770 160 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 160 T C -0.061 174.314 174.700 -0.541 0.000 0.988 160 T CA -0.570 61.192 62.100 -0.562 0.000 0.957 160 T CB 2.020 70.335 68.868 -0.922 0.000 0.930 160 T HN 0.256 nan 8.240 nan 0.000 0.443 161 A N 3.516 126.129 122.820 -0.345 0.000 2.401 161 A HA 0.448 4.768 4.320 -0.000 0.000 0.259 161 A C 0.188 177.606 177.584 -0.277 0.000 1.103 161 A CA -0.356 51.492 52.037 -0.315 0.000 0.789 161 A CB 0.274 19.157 19.000 -0.194 0.000 1.035 161 A HN 0.833 nan 8.150 nan 0.000 0.491 162 Q N 2.637 122.254 119.800 -0.304 0.000 2.932 162 Q HA 0.243 4.583 4.340 -0.000 0.000 0.248 162 Q C -2.595 173.292 176.000 -0.189 0.000 0.982 162 Q CA -1.931 53.746 55.803 -0.211 0.000 0.730 162 Q CB 1.672 30.276 28.738 -0.223 0.000 1.249 162 Q HN 0.575 nan 8.270 nan 0.000 0.476 163 P HA -0.062 nan 4.420 nan 0.000 0.264 163 P C -1.797 175.464 177.300 -0.065 0.000 1.179 163 P CA -0.465 62.584 63.100 -0.086 0.000 0.763 163 P CB 0.366 32.047 31.700 -0.031 0.000 0.806 164 P HA 0.027 nan 4.420 nan 0.000 0.245 164 P C -0.069 177.180 177.300 -0.084 0.000 1.212 164 P CA 0.562 63.678 63.100 0.026 0.000 0.774 164 P CB 0.492 32.282 31.700 0.150 0.000 0.999 165 K N 2.231 122.397 120.400 -0.390 0.000 2.298 165 K HA 0.263 4.582 4.320 -0.000 0.000 0.280 165 K C -2.068 174.228 176.600 -0.508 0.000 1.032 165 K CA -1.759 54.037 56.287 -0.818 0.000 0.958 165 K CB 0.218 32.132 32.500 -0.976 0.000 0.978 165 K HN 0.158 nan 8.250 nan 0.000 0.472 166 P HA 0.009 nan 4.420 nan 0.000 0.293 166 P C -0.677 176.319 177.300 -0.506 0.000 1.304 166 P CA -0.605 62.237 63.100 -0.430 0.000 0.767 166 P CB 0.625 31.981 31.700 -0.573 0.000 1.247 167 S N -1.200 114.258 115.700 -0.403 0.000 2.580 167 S HA 0.125 4.594 4.470 -0.000 0.000 0.274 167 S C 1.383 175.650 174.600 -0.554 0.000 1.329 167 S CA -0.340 57.578 58.200 -0.470 0.000 1.036 167 S CB 0.010 63.021 63.200 -0.316 0.000 0.919 167 S HN 0.367 nan 8.310 nan 0.000 0.515 168 S N 0.953 116.196 115.700 -0.762 0.000 2.387 168 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 168 S C 1.662 175.746 174.600 -0.861 0.000 1.035 168 S CA 1.547 59.131 58.200 -1.027 0.000 1.014 168 S CB -0.852 61.301 63.200 -1.744 0.000 0.836 168 S HN 0.899 nan 8.310 nan 0.000 0.466 169 H N 1.180 119.792 119.070 -0.763 0.000 2.319 169 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 169 H C 2.309 177.590 175.328 -0.078 0.000 1.092 169 H CA 1.579 57.522 56.048 -0.175 0.000 1.302 169 H CB -0.291 29.488 29.762 0.028 0.000 1.373 169 H HN 0.420 nan 8.280 nan 0.000 0.497 170 A N 0.548 123.271 122.820 -0.161 0.000 1.902 170 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 170 A C 2.832 180.378 177.584 -0.064 0.000 1.181 170 A CA 1.541 53.515 52.037 -0.105 0.000 0.623 170 A CB -0.853 18.134 19.000 -0.023 0.000 0.818 170 A HN 0.304 nan 8.150 nan 0.000 0.443 171 V N -0.389 119.439 119.914 -0.142 0.000 2.237 171 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 171 V C 2.357 178.453 176.094 0.003 0.000 1.046 171 V CA 2.100 64.363 62.300 -0.062 0.000 1.007 171 V CB -0.658 31.007 31.823 -0.264 0.000 0.638 171 V HN 0.567 nan 8.190 nan 0.000 0.445 172 I N 0.656 121.210 120.570 -0.027 0.000 2.676 172 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 172 I C 1.829 177.983 176.117 0.062 0.000 1.194 172 I CA 1.272 62.627 61.300 0.092 0.000 1.473 172 I CB 0.054 38.211 38.000 0.261 0.000 1.096 172 I HN 0.287 nan 8.210 nan 0.000 0.443 173 V N -1.668 118.218 119.914 -0.047 0.000 3.596 173 V HA 0.507 4.627 4.120 -0.000 0.000 0.289 173 V C 1.425 177.510 176.094 -0.015 0.000 1.336 173 V CA 0.257 62.517 62.300 -0.068 0.000 1.137 173 V CB -0.982 30.700 31.823 -0.234 0.000 0.966 173 V HN 0.484 nan 8.190 nan 0.000 0.428 174 G N 0.791 109.608 108.800 0.030 0.000 2.176 174 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 174 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 174 G C 0.419 175.355 174.900 0.059 0.000 1.024 174 G CA 0.795 45.932 45.100 0.062 0.000 0.755 174 G HN 0.600 nan 8.290 nan 0.000 0.507 175 Q N -2.256 117.582 119.800 0.064 0.000 2.384 175 Q HA 0.192 4.532 4.340 -0.000 0.000 0.207 175 Q C 1.036 177.123 176.000 0.145 0.000 0.904 175 Q CA -0.198 55.648 55.803 0.072 0.000 0.933 175 Q CB 0.496 29.260 28.738 0.043 0.000 1.077 175 Q HN 0.614 nan 8.270 nan 0.000 0.522 176 W N 1.064 122.342 121.300 -0.037 0.000 2.287 176 W HA 0.332 4.992 4.660 -0.000 0.000 0.313 176 W C -0.611 175.900 176.519 -0.012 0.000 1.267 176 W CA -0.249 57.080 57.345 -0.027 0.000 1.201 176 W CB 1.118 30.557 29.460 -0.035 0.000 1.196 176 W HN -0.328 nan 8.180 nan 0.000 0.536 177 S N 7.436 122.818 115.700 -0.531 0.000 2.498 177 S HA 0.440 4.910 4.470 -0.000 0.000 0.317 177 S C -2.376 171.521 174.600 -1.171 0.000 1.090 177 S CA -1.298 56.455 58.200 -0.744 0.000 1.089 177 S CB 1.049 64.050 63.200 -0.332 0.000 0.997 177 S HN 0.257 nan 8.310 nan 0.000 0.470 178 P HA 0.064 nan 4.420 nan 0.000 0.264 178 P C -0.173 176.890 177.300 -0.395 0.000 1.183 178 P CA -0.061 62.450 63.100 -0.981 0.000 0.763 178 P CB 0.385 31.678 31.700 -0.678 0.000 0.807 179 S N 1.548 117.152 115.700 -0.160 0.000 2.617 179 S HA 0.254 4.724 4.470 -0.000 0.000 0.259 179 S C 1.795 176.359 174.600 -0.059 0.000 1.301 179 S CA 0.043 58.203 58.200 -0.067 0.000 0.984 179 S CB 0.172 63.386 63.200 0.023 0.000 0.954 179 S HN 0.517 nan 8.310 nan 0.000 0.572 180 G N 0.287 109.065 108.800 -0.038 0.000 2.442 180 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 180 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 180 G C 1.546 176.436 174.900 -0.017 0.000 1.141 180 G CA 0.812 45.894 45.100 -0.030 0.000 0.763 180 G HN 1.103 nan 8.290 nan 0.000 0.554 181 A N 0.841 123.662 122.820 0.002 0.000 1.930 181 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 181 A C 2.088 179.673 177.584 0.001 0.000 1.175 181 A CA 1.905 53.947 52.037 0.009 0.000 0.627 181 A CB -0.333 18.685 19.000 0.029 0.000 0.815 181 A HN 0.280 nan 8.150 nan 0.000 0.443 182 D N -0.271 120.141 120.400 0.021 0.000 2.104 182 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 182 D C 2.192 178.483 176.300 -0.015 0.000 0.994 182 D CA 1.303 55.318 54.000 0.025 0.000 0.830 182 D CB -0.260 40.615 40.800 0.126 0.000 0.959 182 D HN 0.429 nan 8.370 nan 0.000 0.452 183 R N 0.742 121.221 120.500 -0.035 0.000 2.075 183 R HA -0.010 4.329 4.340 -0.000 0.000 0.232 183 R C 2.399 178.681 176.300 -0.029 0.000 1.126 183 R CA 1.075 57.151 56.100 -0.041 0.000 0.963 183 R CB -0.288 29.978 30.300 -0.057 0.000 0.858 183 R HN 0.071 nan 8.270 nan 0.000 0.435 184 A N 1.186 123.991 122.820 -0.025 0.000 1.958 184 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 184 A C 2.237 179.807 177.584 -0.024 0.000 1.178 184 A CA 1.974 53.999 52.037 -0.020 0.000 0.642 184 A CB -0.638 18.353 19.000 -0.015 0.000 0.816 184 A HN 0.424 nan 8.150 nan 0.000 0.453 185 A N -2.263 120.535 122.820 -0.037 0.000 2.208 185 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 185 A C 1.837 179.388 177.584 -0.055 0.000 1.161 185 A CA 1.217 53.220 52.037 -0.056 0.000 0.782 185 A CB -0.817 18.123 19.000 -0.100 0.000 0.816 185 A HN 1.988 nan 8.150 nan 0.000 0.477 186 G N -0.633 108.144 108.800 -0.038 0.000 2.137 186 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 186 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 186 G C 0.129 175.016 174.900 -0.022 0.000 1.002 186 G CA 0.124 45.208 45.100 -0.026 0.000 0.702 186 G HN 0.578 nan 8.290 nan 0.000 0.515 187 R N 0.181 120.669 120.500 -0.019 0.000 2.210 187 R HA 0.500 4.840 4.340 -0.000 0.000 0.338 187 R C 0.386 176.797 176.300 0.185 0.000 1.062 187 R CA 0.132 56.259 56.100 0.044 0.000 0.902 187 R CB 1.310 31.592 30.300 -0.030 0.000 1.050 187 R HN 0.522 nan 8.270 nan 0.000 0.461 188 V N 1.083 121.109 119.914 0.187 0.000 2.914 188 V HA 0.588 4.707 4.120 -0.000 0.000 0.314 188 V C -2.582 173.710 176.094 0.331 0.000 1.084 188 V CA -3.356 59.060 62.300 0.192 0.000 0.963 188 V CB 1.985 33.852 31.823 0.073 0.000 1.025 188 V HN 0.497 nan 8.190 nan 0.000 0.432 189 P HA 0.548 nan 4.420 nan 0.000 0.266 189 P C 0.314 177.734 177.300 0.200 0.000 1.195 189 P CA 1.115 64.455 63.100 0.401 0.000 0.768 189 P CB 0.639 32.529 31.700 0.317 0.000 0.838 190 G N 1.040 109.927 108.800 0.144 0.000 2.368 190 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.302 190 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.302 190 G C -0.330 174.613 174.900 0.071 0.000 1.329 190 G CA -0.714 44.459 45.100 0.121 0.000 0.935 190 G HN 0.324 nan 8.290 nan 0.000 0.590 191 F N 1.428 121.315 119.950 -0.105 0.000 2.216 191 F HA 0.107 4.634 4.527 -0.000 0.000 0.300 191 F C 2.366 178.059 175.800 -0.179 0.000 1.085 191 F CA 3.043 60.902 58.000 -0.235 0.000 1.326 191 F CB -0.204 38.501 39.000 -0.493 0.000 1.027 191 F HN 0.607 nan 8.300 nan 0.000 0.497 192 G N -0.654 108.091 108.800 -0.092 0.000 2.408 192 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 192 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 192 G C 1.758 176.531 174.900 -0.212 0.000 1.150 192 G CA 0.888 45.876 45.100 -0.187 0.000 0.776 192 G HN 0.360 nan 8.290 nan 0.000 0.542 193 V N 0.847 120.668 119.914 -0.154 0.000 2.809 193 V HA 0.010 4.130 4.120 -0.000 0.000 0.256 193 V C 2.630 178.609 176.094 -0.192 0.000 1.080 193 V CA 1.025 63.243 62.300 -0.136 0.000 1.102 193 V CB -0.239 31.513 31.823 -0.118 0.000 0.705 193 V HN 0.451 nan 8.190 nan 0.000 0.475 194 I N -0.362 120.019 120.570 -0.316 0.000 2.315 194 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 194 I C 2.425 178.346 176.117 -0.326 0.000 1.117 194 I CA 1.786 62.862 61.300 -0.374 0.000 1.404 194 I CB -0.649 37.082 38.000 -0.448 0.000 1.071 194 I HN 0.263 nan 8.210 nan 0.000 0.419 195 T N 0.465 114.770 114.554 -0.415 0.000 2.746 195 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 195 T C 1.838 176.466 174.700 -0.120 0.000 1.039 195 T CA 1.318 63.242 62.100 -0.293 0.000 1.142 195 T CB -0.310 68.358 68.868 -0.332 0.000 0.866 195 T HN 0.268 nan 8.240 nan 0.000 0.444 196 N N 1.205 119.855 118.700 -0.083 0.000 2.084 196 N HA -0.015 4.725 4.740 -0.000 0.000 0.190 196 N C 1.821 177.421 175.510 0.149 0.000 1.030 196 N CA 1.098 54.179 53.050 0.052 0.000 0.849 196 N CB -0.414 38.105 38.487 0.053 0.000 1.012 196 N HN 0.394 nan 8.380 nan 0.000 0.423 197 I N 0.660 121.261 120.570 0.051 0.000 2.208 197 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 197 I C 1.792 177.928 176.117 0.032 0.000 1.097 197 I CA 0.719 61.952 61.300 -0.112 0.000 1.363 197 I CB -0.177 37.638 38.000 -0.309 0.000 1.051 197 I HN 0.116 nan 8.210 nan 0.000 0.413 198 I N 0.226 120.833 120.570 0.062 0.000 2.162 198 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 198 I C 1.243 177.413 176.117 0.087 0.000 1.076 198 I CA 1.628 62.994 61.300 0.110 0.000 1.353 198 I CB -1.218 36.798 38.000 0.027 0.000 1.063 198 I HN 0.299 nan 8.210 nan 0.000 0.408 199 N N 0.022 118.762 118.700 0.066 0.000 2.595 199 N HA 0.223 4.963 4.740 -0.000 0.000 0.291 199 N C 1.072 176.636 175.510 0.091 0.000 1.706 199 N CA 0.351 53.454 53.050 0.087 0.000 0.867 199 N CB 0.352 38.891 38.487 0.087 0.000 1.414 199 N HN 0.151 nan 8.380 nan 0.000 0.492 200 G N -0.806 108.053 108.800 0.099 0.000 2.471 200 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 200 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 200 G C 1.337 176.304 174.900 0.112 0.000 1.125 200 G CA 0.777 45.933 45.100 0.094 0.000 0.775 200 G HN 0.375 nan 8.290 nan 0.000 0.548 201 G N 0.762 109.637 108.800 0.126 0.000 2.432 201 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 201 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 201 G C 1.625 176.606 174.900 0.136 0.000 1.135 201 G CA 0.796 45.971 45.100 0.124 0.000 0.767 201 G HN 0.450 nan 8.290 nan 0.000 0.550 202 I N -0.518 120.139 120.570 0.146 0.000 2.927 202 I HA 0.140 4.310 4.170 -0.000 0.000 0.268 202 I C 2.468 178.755 176.117 0.285 0.000 1.153 202 I CA 0.546 61.946 61.300 0.167 0.000 1.459 202 I CB 0.264 38.345 38.000 0.135 0.000 1.149 202 I HN 0.109 nan 8.210 nan 0.000 0.443 203 E N -0.498 119.833 120.200 0.218 0.000 2.216 203 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 203 E C 0.342 176.942 176.600 0.002 0.000 0.973 203 E CA 0.258 56.771 56.400 0.187 0.000 0.851 203 E CB 0.329 30.086 29.700 0.096 0.000 0.804 203 E HN 0.361 nan 8.360 nan 0.000 0.477 204 c N 0.404 119.002 118.600 -0.003 0.000 2.364 204 c HA 0.628 5.197 4.570 -0.000 0.000 0.356 204 c C 1.504 175.532 174.090 -0.103 0.000 1.201 204 c CA 0.047 56.321 56.329 -0.091 0.000 2.227 204 c CB 0.555 43.041 42.510 -0.039 0.000 2.387 204 c HN 0.712 nan 8.230 nan 0.000 0.546 205 G N 1.179 109.915 108.800 -0.106 0.000 2.157 205 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.248 205 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.248 205 G C -0.058 174.860 174.900 0.029 0.000 0.979 205 G CA 0.853 45.941 45.100 -0.020 0.000 0.650 205 G HN 1.278 nan 8.290 nan 0.000 0.529 206 H N -1.748 117.358 119.070 0.060 0.000 2.637 206 H HA 0.572 5.128 4.556 -0.000 0.000 0.245 206 H C 1.104 176.431 175.328 -0.001 0.000 1.190 206 H CA 0.101 56.166 56.048 0.028 0.000 0.934 206 H CB 0.115 29.890 29.762 0.022 0.000 1.950 206 H HN 1.597 nan 8.280 nan 0.000 0.614 207 G N 0.397 109.162 108.800 -0.058 0.000 2.698 207 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 207 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 207 G C -0.753 173.882 174.900 -0.442 0.000 1.345 207 G CA -0.554 44.467 45.100 -0.132 0.000 0.871 207 G HN 0.725 nan 8.290 nan 0.000 0.540 208 Q N 0.237 119.666 119.800 -0.618 0.000 2.263 208 Q HA 0.331 4.671 4.340 -0.000 0.000 0.289 208 Q C -0.560 175.147 176.000 -0.488 0.000 1.061 208 Q CA 0.650 55.845 55.803 -1.014 0.000 0.927 208 Q CB 0.330 28.740 28.738 -0.547 0.000 1.154 208 Q HN 0.559 nan 8.270 nan 0.000 0.378 209 D N 2.506 122.679 120.400 -0.379 0.000 2.757 209 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 209 D C -0.053 176.303 176.300 0.093 0.000 1.168 209 D CA -0.341 53.660 54.000 0.001 0.000 0.870 209 D CB 1.971 42.833 40.800 0.103 0.000 1.411 209 D HN 0.594 nan 8.370 nan 0.000 0.525 210 S N 2.622 118.377 115.700 0.093 0.000 2.402 210 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 210 S C 1.754 176.448 174.600 0.158 0.000 1.030 210 S CA 1.293 59.567 58.200 0.123 0.000 1.003 210 S CB 0.128 63.396 63.200 0.113 0.000 0.813 210 S HN 0.512 nan 8.310 nan 0.000 0.477 211 R N 0.159 120.749 120.500 0.151 0.000 2.062 211 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 211 R C 2.244 178.516 176.300 -0.047 0.000 1.128 211 R CA 1.216 57.383 56.100 0.112 0.000 0.960 211 R CB -0.621 29.763 30.300 0.140 0.000 0.855 211 R HN 0.232 nan 8.270 nan 0.000 0.432 212 V N 1.341 121.284 119.914 0.048 0.000 2.332 212 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 212 V C 2.423 178.568 176.094 0.084 0.000 1.055 212 V CA 2.086 64.416 62.300 0.050 0.000 1.038 212 V CB -0.815 31.121 31.823 0.188 0.000 0.651 212 V HN 0.442 nan 8.190 nan 0.000 0.450 213 A N -0.022 122.897 122.820 0.164 0.000 1.930 213 A HA -0.291 4.028 4.320 -0.000 0.000 0.217 213 A C 2.041 179.669 177.584 0.074 0.000 1.175 213 A CA 2.096 54.215 52.037 0.138 0.000 0.627 213 A CB -0.685 18.418 19.000 0.171 0.000 0.815 213 A HN 0.622 nan 8.150 nan 0.000 0.443 214 D N -0.706 119.785 120.400 0.152 0.000 2.117 214 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 214 D C 2.188 178.623 176.300 0.224 0.000 0.987 214 D CA 1.431 55.608 54.000 0.294 0.000 0.829 214 D CB -0.065 41.025 40.800 0.483 0.000 0.961 214 D HN 0.448 nan 8.370 nan 0.000 0.460 215 R N -0.057 120.523 120.500 0.133 0.000 2.083 215 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 215 R C 2.548 178.994 176.300 0.244 0.000 1.137 215 R CA 1.327 57.584 56.100 0.260 0.000 0.951 215 R CB -0.476 29.898 30.300 0.124 0.000 0.851 215 R HN 0.345 nan 8.270 nan 0.000 0.434 216 I N 0.313 120.945 120.570 0.102 0.000 2.315 216 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 216 I C 2.610 178.473 176.117 -0.424 0.000 1.117 216 I CA 1.359 62.596 61.300 -0.106 0.000 1.404 216 I CB -0.692 37.266 38.000 -0.069 0.000 1.071 216 I HN 0.316 nan 8.210 nan 0.000 0.419 217 G N 0.930 109.311 108.800 -0.699 0.000 2.459 217 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 217 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 217 G C 1.492 175.490 174.900 -1.503 0.000 1.183 217 G CA 0.726 44.837 45.100 -1.649 0.000 0.776 217 G HN 0.204 nan 8.290 nan 0.000 0.552 218 F N -0.397 118.996 119.950 -0.928 0.000 2.095 218 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 218 F C 2.405 177.710 175.800 -0.825 0.000 1.104 218 F CA 1.247 58.825 58.000 -0.703 0.000 1.232 218 F CB -0.874 37.907 39.000 -0.365 0.000 0.987 218 F HN 0.185 nan 8.300 nan 0.000 0.475 219 Y N 1.276 121.278 120.300 -0.496 0.000 2.097 219 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 219 Y C 2.296 177.899 175.900 -0.496 0.000 1.152 219 Y CA 1.764 59.536 58.100 -0.546 0.000 1.136 219 Y CB -0.689 37.127 38.460 -1.074 0.000 0.975 219 Y HN -0.027 nan 8.280 nan 0.000 0.498 220 K N -0.260 119.688 120.400 -0.755 0.000 2.032 220 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 220 K C 2.294 178.661 176.600 -0.389 0.000 1.048 220 K CA 1.802 57.581 56.287 -0.846 0.000 0.927 220 K CB -0.310 31.673 32.500 -0.861 0.000 0.712 220 K HN 0.245 nan 8.250 nan 0.000 0.441 221 R N 0.307 120.596 120.500 -0.351 0.000 2.091 221 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 221 R C 2.005 178.324 176.300 0.031 0.000 1.136 221 R CA 1.597 57.613 56.100 -0.140 0.000 0.959 221 R CB -0.287 29.942 30.300 -0.118 0.000 0.856 221 R HN 0.175 nan 8.270 nan 0.000 0.437 222 Y N -0.101 120.149 120.300 -0.082 0.000 2.220 222 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 222 Y C 2.602 178.444 175.900 -0.097 0.000 1.129 222 Y CA 0.086 58.147 58.100 -0.066 0.000 1.161 222 Y CB -1.101 37.343 38.460 -0.027 0.000 0.997 222 Y HN 0.173 nan 8.280 nan 0.000 0.522 223 C N 0.247 119.522 119.300 -0.041 0.000 2.429 223 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 223 C C 2.439 177.443 174.990 0.023 0.000 1.262 223 C CA 1.197 60.179 59.018 -0.060 0.000 1.733 223 C CB -0.896 26.761 27.740 -0.138 0.000 2.010 223 C HN 0.510 nan 8.230 nan 0.000 0.483 224 D N 0.782 121.218 120.400 0.059 0.000 2.104 224 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 224 D C 1.884 178.200 176.300 0.027 0.000 0.994 224 D CA 1.267 55.295 54.000 0.047 0.000 0.830 224 D CB -0.430 40.403 40.800 0.056 0.000 0.959 224 D HN 0.461 nan 8.370 nan 0.000 0.452 225 I N 0.263 120.860 120.570 0.044 0.000 2.286 225 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 225 I C 2.150 178.274 176.117 0.010 0.000 1.115 225 I CA 0.717 62.033 61.300 0.028 0.000 1.392 225 I CB -0.074 37.953 38.000 0.045 0.000 1.065 225 I HN -0.024 nan 8.210 nan 0.000 0.418 226 L N 0.411 121.644 121.223 0.017 0.000 2.492 226 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 226 L C 1.163 178.034 176.870 0.001 0.000 1.132 226 L CA 0.378 55.223 54.840 0.009 0.000 0.850 226 L CB -0.463 41.609 42.059 0.021 0.000 0.966 226 L HN 0.470 nan 8.230 nan 0.000 0.454 227 G N 1.128 109.925 108.800 -0.006 0.000 2.353 227 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.294 227 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.294 227 G C -0.513 174.368 174.900 -0.031 0.000 1.077 227 G CA 0.355 45.442 45.100 -0.021 0.000 1.098 227 G HN 0.148 nan 8.290 nan 0.000 0.511 228 V N -0.103 119.787 119.914 -0.041 0.000 2.925 228 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 228 V C 0.911 176.939 176.094 -0.110 0.000 1.104 228 V CA 0.175 62.446 62.300 -0.048 0.000 0.954 228 V CB 2.107 33.927 31.823 -0.004 0.000 1.022 228 V HN 1.329 nan 8.190 nan 0.000 0.427 229 G N 3.016 111.738 108.800 -0.130 0.000 2.544 229 G HA2 0.240 4.200 3.960 -0.000 0.000 0.242 229 G HA3 0.240 4.200 3.960 -0.000 0.000 0.242 229 G C 0.004 174.845 174.900 -0.098 0.000 1.247 229 G CA 0.142 45.099 45.100 -0.238 0.000 0.840 229 G HN 0.769 nan 8.290 nan 0.000 0.578 230 Y N 1.112 121.385 120.300 -0.046 0.000 2.373 230 Y HA 0.199 4.749 4.550 -0.000 0.000 0.293 230 Y C 2.090 178.090 175.900 0.167 0.000 1.129 230 Y CA 0.162 58.259 58.100 -0.004 0.000 1.226 230 Y CB -0.965 37.492 38.460 -0.005 0.000 1.000 230 Y HN 1.001 nan 8.280 nan 0.000 0.549 231 G N 0.726 109.662 108.800 0.226 0.000 2.829 231 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.628 231 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.628 231 G C -0.430 174.587 174.900 0.196 0.000 1.412 231 G CA -0.181 45.035 45.100 0.193 0.000 0.864 231 G HN 0.467 nan 8.290 nan 0.000 0.544 232 N N 0.220 119.008 118.700 0.146 0.000 2.463 232 N HA 0.415 5.155 4.740 -0.000 0.000 0.270 232 N C 0.388 175.970 175.510 0.119 0.000 1.205 232 N CA -0.121 53.000 53.050 0.117 0.000 0.974 232 N CB 0.190 38.728 38.487 0.085 0.000 1.197 232 N HN 0.794 nan 8.380 nan 0.000 0.504 233 N N 1.456 120.208 118.700 0.088 0.000 2.699 233 N HA -0.151 4.588 4.740 -0.000 0.000 0.257 233 N C -0.202 175.343 175.510 0.059 0.000 1.077 233 N CA 0.190 53.275 53.050 0.059 0.000 0.702 233 N CB -0.849 37.677 38.487 0.065 0.000 0.886 233 N HN 0.448 nan 8.380 nan 0.000 0.549 234 L N 0.312 121.566 121.223 0.052 0.000 2.307 234 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 234 L C 1.291 178.168 176.870 0.013 0.000 1.099 234 L CA 1.476 56.373 54.840 0.096 0.000 0.816 234 L CB -0.268 41.836 42.059 0.076 0.000 0.952 234 L HN 0.532 nan 8.230 nan 0.000 0.455 235 D N -2.995 117.302 120.400 -0.171 0.000 2.494 235 D HA 0.284 4.924 4.640 -0.000 0.000 0.259 235 D C 0.554 176.632 176.300 -0.370 0.000 1.109 235 D CA -0.304 53.425 54.000 -0.451 0.000 1.040 235 D CB 1.063 41.240 40.800 -1.038 0.000 1.175 235 D HN 0.064 nan 8.370 nan 0.000 0.584 236 c N -1.606 116.733 118.600 -0.434 0.000 3.240 236 c HA 0.386 4.956 4.570 -0.000 0.000 0.271 236 c C 1.077 175.107 174.090 -0.099 0.000 1.534 236 c CA -0.759 55.444 56.329 -0.209 0.000 1.796 236 c CB -1.853 40.566 42.510 -0.153 0.000 2.892 236 c HN 0.579 nan 8.230 nan 0.000 0.566 237 Y N 2.394 122.641 120.300 -0.087 0.000 2.241 237 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 237 Y C 2.276 178.121 175.900 -0.091 0.000 1.166 237 Y CA 1.566 59.598 58.100 -0.114 0.000 1.203 237 Y CB -0.851 37.567 38.460 -0.070 0.000 0.977 237 Y HN 0.463 nan 8.280 nan 0.000 0.529 238 S N -0.522 115.233 115.700 0.091 0.000 2.601 238 S HA 0.170 4.640 4.470 -0.000 0.000 0.244 238 S C 0.156 174.755 174.600 -0.001 0.000 1.001 238 S CA -0.365 57.860 58.200 0.043 0.000 0.984 238 S CB 0.014 63.240 63.200 0.044 0.000 0.842 238 S HN 0.332 nan 8.310 nan 0.000 0.474 239 Q N 1.419 121.202 119.800 -0.027 0.000 2.293 239 Q HA 0.426 4.766 4.340 -0.000 0.000 0.261 239 Q C -0.488 175.472 176.000 -0.066 0.000 0.960 239 Q CA -0.621 55.144 55.803 -0.063 0.000 0.882 239 Q CB 1.415 30.094 28.738 -0.098 0.000 1.275 239 Q HN 0.183 nan 8.270 nan 0.000 0.445 240 R N 2.574 123.029 120.500 -0.075 0.000 2.590 240 R HA 0.142 4.482 4.340 -0.000 0.000 0.274 240 R C -2.267 173.964 176.300 -0.114 0.000 1.061 240 R CA -1.068 54.993 56.100 -0.064 0.000 1.081 240 R CB -0.114 30.153 30.300 -0.055 0.000 0.984 240 R HN 0.351 nan 8.270 nan 0.000 0.448 241 P HA -0.079 nan 4.420 nan 0.000 0.268 241 P C -0.620 176.663 177.300 -0.028 0.000 1.208 241 P CA 0.192 63.287 63.100 -0.008 0.000 0.777 241 P CB 0.376 32.117 31.700 0.069 0.000 0.875 242 F N 1.201 121.154 119.950 0.005 0.000 2.506 242 F HA 0.396 4.923 4.527 -0.000 0.000 0.351 242 F C 1.218 177.025 175.800 0.012 0.000 1.136 242 F CA 1.504 59.506 58.000 0.003 0.000 1.298 242 F CB 0.019 39.006 39.000 -0.023 0.000 1.145 242 F HN 0.442 nan 8.300 nan 0.000 0.593 243 A N 0.000 122.951 122.820 0.219 0.000 2.254 243 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 243 A CA 0.000 52.113 52.037 0.126 0.000 0.836 243 A CB 0.000 19.053 19.000 0.088 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486