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 3d60_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHFHPFGNVN FYEMDWSLKG DLWAHAPVIA KEGSRWYVFH TGSGIQIKTS DATA SEQUENCE EDGVHWENMG WVFPSLPDWY KQYVPEKDED HLWAPDICFY NGIYYLYYSV DATA SEQUENCE STFGKNTSVI GLATNQTLDP RDPDYEWKDM GPVIHSTASD NYNAIDPNVV DATA SEQUENCE FDQEGQPWLS FGSFWSGIQL IQLDTETMKP AAQAELLTIA SRGEEPNAIE DATA SEQUENCE APFIVCRNGY YYLFVSFDFC CRGIESTYKI AVGRSKDITG PYVDKNGVSM DATA SEQUENCE MQGGGTILDE GNDRWIGPGH CAVYFSGVSA ILVNHAYDAL KNGEPTLQIR DATA SEQUENCE PLYWDDEGWP YLSV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.993 176.094 -0.169 0.000 1.182 2 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 2 V CB 0.000 31.455 31.823 -0.613 0.000 1.184 3 H N 2.898 121.920 119.070 -0.079 0.000 2.456 3 H HA -0.110 4.456 4.556 0.017 0.000 0.296 3 H C 1.352 176.735 175.328 0.092 0.000 1.079 3 H CA 2.433 58.500 56.048 0.031 0.000 1.322 3 H CB -0.340 29.457 29.762 0.058 0.000 1.388 3 H HN 0.958 nan 8.280 nan 0.000 0.538 4 F N 0.069 119.665 119.950 -0.590 0.000 2.789 4 F HA 0.285 4.822 4.527 0.017 0.000 0.300 4 F C 0.168 175.962 175.800 -0.009 0.000 1.132 4 F CA -0.371 57.409 58.000 -0.365 0.000 1.404 4 F CB 0.014 38.605 39.000 -0.681 0.000 1.114 4 F HN 0.000 nan 8.300 nan 0.000 0.584 5 H N 2.191 121.205 119.070 -0.095 0.000 2.511 5 H HA 0.326 4.892 4.556 0.016 0.000 0.228 5 H C -2.752 172.656 175.328 0.134 0.000 1.424 5 H CA -2.813 53.332 56.048 0.162 0.000 1.321 5 H CB 0.010 30.034 29.762 0.436 0.000 1.720 5 H HN 0.096 nan 8.280 nan 0.000 0.512 6 P HA 0.111 nan 4.420 nan 0.000 0.276 6 P C -0.098 177.030 177.300 -0.288 0.000 1.230 6 P CA -0.109 62.996 63.100 0.008 0.000 0.776 6 P CB 1.009 32.710 31.700 0.001 0.000 0.888 7 F N 1.244 121.188 119.950 -0.011 0.000 2.856 7 F HA 0.309 4.846 4.527 0.016 0.000 0.338 7 F C 1.656 177.376 175.800 -0.132 0.000 1.100 7 F CA 0.850 58.792 58.000 -0.095 0.000 1.150 7 F CB 0.453 39.453 39.000 0.000 0.000 1.101 7 F HN 0.603 nan 8.300 nan 0.000 0.548 8 G N 2.095 110.913 108.800 0.029 0.000 2.498 8 G HA2 -0.322 3.648 3.960 0.017 0.000 0.245 8 G HA3 -0.322 3.648 3.960 0.017 0.000 0.245 8 G C 0.383 175.278 174.900 -0.009 0.000 1.204 8 G CA 0.142 45.240 45.100 -0.004 0.000 0.933 8 G HN 0.339 nan 8.290 nan 0.000 0.574 9 N N 0.376 119.065 118.700 -0.018 0.000 2.321 9 N HA 0.289 5.039 4.740 0.017 0.000 0.242 9 N C 0.627 176.108 175.510 -0.048 0.000 1.141 9 N CA 0.624 53.653 53.050 -0.034 0.000 0.864 9 N CB 0.986 39.464 38.487 -0.015 0.000 1.100 9 N HN 0.917 nan 8.380 nan 0.000 0.510 10 V N 1.283 121.161 119.914 -0.059 0.000 2.963 10 V HA 0.104 4.234 4.120 0.017 0.000 0.306 10 V C -0.001 175.978 176.094 -0.192 0.000 1.077 10 V CA -0.252 62.026 62.300 -0.038 0.000 1.124 10 V CB 0.670 32.561 31.823 0.113 0.000 0.987 10 V HN 0.483 nan 8.190 nan 0.000 0.487 11 N N 4.690 123.349 118.700 -0.069 0.000 2.706 11 N HA 0.330 5.080 4.740 0.017 0.000 0.240 11 N C 0.620 176.200 175.510 0.116 0.000 1.039 11 N CA -0.536 52.466 53.050 -0.080 0.000 0.888 11 N CB 0.398 38.890 38.487 0.009 0.000 1.128 11 N HN 0.728 nan 8.380 nan 0.000 0.512 12 F N 1.012 121.022 119.950 0.099 0.000 2.192 12 F HA -0.293 4.244 4.527 0.017 0.000 0.301 12 F C 1.247 177.305 175.800 0.430 0.000 1.079 12 F CA 0.862 59.041 58.000 0.299 0.000 1.303 12 F CB -0.071 38.973 39.000 0.073 0.000 1.024 12 F HN 0.628 nan 8.300 nan 0.000 0.494 13 Y N -0.178 120.321 120.300 0.332 0.000 2.373 13 Y HA -0.135 4.425 4.550 0.017 0.000 0.293 13 Y C 1.989 178.027 175.900 0.231 0.000 1.129 13 Y CA 0.302 58.549 58.100 0.245 0.000 1.226 13 Y CB -0.238 38.327 38.460 0.174 0.000 1.000 13 Y HN 0.143 nan 8.280 nan 0.000 0.549 14 E N 0.052 120.450 120.200 0.331 0.000 2.442 14 E HA 0.031 4.391 4.350 0.017 0.000 0.195 14 E C 0.270 176.930 176.600 0.100 0.000 1.030 14 E CA 0.005 56.519 56.400 0.190 0.000 0.869 14 E CB 0.231 30.010 29.700 0.133 0.000 0.857 14 E HN 0.389 nan 8.360 nan 0.000 0.505 15 M N 1.209 120.858 119.600 0.082 0.000 2.255 15 M HA 0.075 4.565 4.480 0.017 0.000 0.336 15 M C 0.168 176.264 176.300 -0.341 0.000 1.135 15 M CA -0.116 55.051 55.300 -0.220 0.000 1.145 15 M CB 0.773 33.072 32.600 -0.502 0.000 1.473 15 M HN -0.161 nan 8.290 nan 0.000 0.462 16 D N 1.316 121.463 120.400 -0.422 0.000 2.280 16 D HA 0.116 4.766 4.640 0.017 0.000 0.243 16 D C -1.127 174.902 176.300 -0.452 0.000 1.129 16 D CA -0.162 53.672 54.000 -0.276 0.000 0.848 16 D CB 0.670 41.375 40.800 -0.158 0.000 1.107 16 D HN 0.558 nan 8.370 nan 0.000 0.471 17 W N 2.689 123.972 121.300 -0.028 0.000 2.824 17 W HA 0.193 4.864 4.660 0.017 0.000 0.435 17 W C 0.414 176.894 176.519 -0.064 0.000 0.765 17 W CA -0.656 56.651 57.345 -0.062 0.000 2.346 17 W CB 0.385 29.798 29.460 -0.079 0.000 1.275 17 W HN 0.199 nan 8.180 nan 0.000 0.831 18 S N 2.158 117.892 115.700 0.057 0.000 3.363 18 S HA 0.287 4.767 4.470 0.017 0.000 0.267 18 S C 0.422 175.010 174.600 -0.019 0.000 1.288 18 S CA -0.524 57.696 58.200 0.033 0.000 0.948 18 S CB -0.343 62.861 63.200 0.006 0.000 1.397 18 S HN 0.089 nan 8.310 nan 0.000 0.493 19 L N 3.373 124.615 121.223 0.033 0.000 2.483 19 L HA 0.283 4.633 4.340 0.017 0.000 0.275 19 L C 0.648 177.505 176.870 -0.020 0.000 1.220 19 L CA 0.179 55.038 54.840 0.033 0.000 0.833 19 L CB 0.055 42.182 42.059 0.114 0.000 1.102 19 L HN 0.467 nan 8.230 nan 0.000 0.490 20 K N 0.514 120.881 120.400 -0.055 0.000 2.555 20 K HA 0.835 5.165 4.320 0.017 0.000 0.279 20 K C -0.204 176.420 176.600 0.041 0.000 0.986 20 K CA -0.421 55.836 56.287 -0.050 0.000 0.880 20 K CB 2.185 34.579 32.500 -0.176 0.000 1.474 20 K HN 0.727 nan 8.250 nan 0.000 0.433 21 G N 0.941 109.785 108.800 0.074 0.000 2.464 21 G HA2 -0.148 3.822 3.960 0.017 0.000 0.216 21 G HA3 -0.148 3.822 3.960 0.017 0.000 0.216 21 G C -1.675 173.309 174.900 0.140 0.000 1.186 21 G CA -0.309 44.862 45.100 0.120 0.000 1.010 21 G HN 0.656 nan 8.290 nan 0.000 0.585 22 D N 1.852 122.356 120.400 0.174 0.000 2.393 22 D HA 0.464 5.114 4.640 0.017 0.000 0.232 22 D C 1.143 177.534 176.300 0.151 0.000 1.192 22 D CA 0.006 54.107 54.000 0.168 0.000 0.882 22 D CB 0.874 41.781 40.800 0.178 0.000 1.038 22 D HN 0.394 nan 8.370 nan 0.000 0.499 23 L N 0.876 122.165 121.223 0.111 0.000 2.766 23 L HA 0.260 4.610 4.340 0.017 0.000 0.242 23 L C 0.678 177.524 176.870 -0.041 0.000 1.136 23 L CA -0.623 54.215 54.840 -0.003 0.000 0.933 23 L CB 0.233 42.287 42.059 -0.008 0.000 1.241 23 L HN 0.320 nan 8.230 nan 0.000 0.522 24 W N 2.526 123.771 121.300 -0.092 0.000 2.308 24 W HA 0.423 5.092 4.660 0.015 0.000 0.324 24 W C 0.101 176.457 176.519 -0.271 0.000 1.387 24 W CA 0.218 57.499 57.345 -0.106 0.000 1.250 24 W CB 0.467 29.914 29.460 -0.021 0.000 1.257 24 W HN 0.039 nan 8.180 nan 0.000 0.554 25 A N 5.436 127.707 122.820 -0.914 0.000 2.583 25 A HA 0.298 4.628 4.320 0.017 0.000 0.298 25 A C -2.020 174.998 177.584 -0.944 0.000 1.055 25 A CA -0.736 50.741 52.037 -0.933 0.000 0.714 25 A CB 1.165 19.665 19.000 -0.832 0.000 1.277 25 A HN 0.738 nan 8.150 nan 0.000 0.406 26 H N 1.612 120.260 119.070 -0.703 0.000 2.529 26 H HA 0.590 5.156 4.556 0.016 0.000 0.348 26 H C 0.268 175.479 175.328 -0.195 0.000 1.079 26 H CA 0.658 56.285 56.048 -0.700 0.000 1.198 26 H CB 1.598 31.009 29.762 -0.585 0.000 1.521 26 H HN 2.326 nan 8.280 nan 0.000 0.514 27 A N 4.808 127.368 122.820 -0.434 0.000 2.519 27 A HA -0.139 4.191 4.320 0.017 0.000 0.297 27 A C -2.588 175.083 177.584 0.144 0.000 1.472 27 A CA 0.315 52.316 52.037 -0.059 0.000 0.739 27 A CB -1.928 17.024 19.000 -0.081 0.000 1.096 27 A HN 0.597 nan 8.150 nan 0.000 0.414 28 P HA 0.567 nan 4.420 nan 0.000 0.282 28 P C -0.046 177.351 177.300 0.161 0.000 1.249 28 P CA 0.277 63.441 63.100 0.106 0.000 0.806 28 P CB 1.701 33.342 31.700 -0.100 0.000 0.984 29 V N 0.557 120.644 119.914 0.287 0.000 3.040 29 V HA 0.683 4.813 4.120 0.017 0.000 0.312 29 V C -0.291 176.039 176.094 0.394 0.000 1.115 29 V CA -1.079 61.460 62.300 0.399 0.000 0.998 29 V CB 2.103 34.233 31.823 0.512 0.000 1.042 29 V HN 0.363 nan 8.190 nan 0.000 0.433 30 I N 1.521 122.293 120.570 0.337 0.000 2.785 30 I HA 0.936 5.116 4.170 0.017 0.000 0.302 30 I C -0.024 176.176 176.117 0.139 0.000 1.069 30 I CA -0.856 60.594 61.300 0.251 0.000 1.045 30 I CB 2.221 40.353 38.000 0.219 0.000 1.236 30 I HN 1.061 nan 8.210 nan 0.000 0.429 31 A N 4.372 127.368 122.820 0.293 0.000 2.549 31 A HA 0.738 5.068 4.320 0.017 0.000 0.297 31 A C -1.375 176.230 177.584 0.035 0.000 1.061 31 A CA -0.674 51.424 52.037 0.101 0.000 0.690 31 A CB 2.143 21.364 19.000 0.368 0.000 1.287 31 A HN 0.687 nan 8.150 nan 0.000 0.402 32 K N 1.109 121.277 120.400 -0.387 0.000 2.397 32 K HA 0.562 4.892 4.320 0.017 0.000 0.253 32 K C -1.212 175.233 176.600 -0.259 0.000 0.932 32 K CA -0.215 55.823 56.287 -0.414 0.000 0.795 32 K CB 1.595 33.541 32.500 -0.924 0.000 1.159 32 K HN 0.766 nan 8.250 nan 0.000 0.424 33 E N 3.628 123.785 120.200 -0.072 0.000 2.255 33 E HA 0.372 4.732 4.350 0.017 0.000 0.256 33 E C 0.036 176.614 176.600 -0.036 0.000 0.887 33 E CA -0.121 56.250 56.400 -0.048 0.000 0.782 33 E CB 1.095 30.805 29.700 0.016 0.000 1.214 33 E HN 0.890 nan 8.360 nan 0.000 0.417 34 G N 3.221 111.973 108.800 -0.080 0.000 2.556 34 G HA2 -0.381 3.589 3.960 0.017 0.000 0.283 34 G HA3 -0.381 3.589 3.960 0.017 0.000 0.283 34 G C 0.711 175.565 174.900 -0.077 0.000 1.177 34 G CA 0.415 45.483 45.100 -0.054 0.000 0.978 34 G HN 0.978 nan 8.290 nan 0.000 0.554 35 S N 0.546 116.223 115.700 -0.040 0.000 2.575 35 S HA 0.378 4.858 4.470 0.017 0.000 0.215 35 S C 0.869 175.467 174.600 -0.004 0.000 0.966 35 S CA 0.460 58.650 58.200 -0.016 0.000 0.911 35 S CB 0.223 63.426 63.200 0.004 0.000 0.780 35 S HN 0.675 nan 8.310 nan 0.000 0.514 36 R N 0.920 121.380 120.500 -0.067 0.000 2.407 36 R HA 0.404 4.754 4.340 0.017 0.000 0.303 36 R C -1.531 174.611 176.300 -0.263 0.000 0.981 36 R CA -0.344 55.658 56.100 -0.163 0.000 0.905 36 R CB 0.693 30.841 30.300 -0.254 0.000 1.099 36 R HN 0.351 nan 8.270 nan 0.000 0.459 37 W N 2.161 123.195 121.300 -0.443 0.000 2.570 37 W HA 0.413 5.082 4.660 0.016 0.000 0.337 37 W C -0.397 175.915 176.519 -0.345 0.000 1.067 37 W CA -0.252 56.976 57.345 -0.195 0.000 1.229 37 W CB 0.744 30.148 29.460 -0.095 0.000 1.355 37 W HN 0.390 nan 8.180 nan 0.000 0.555 38 Y N 0.875 121.471 120.300 0.493 0.000 2.442 38 Y HA 0.617 5.177 4.550 0.017 0.000 0.344 38 Y C -0.470 175.594 175.900 0.274 0.000 0.976 38 Y CA -1.355 56.936 58.100 0.319 0.000 1.040 38 Y CB 1.756 40.268 38.460 0.087 0.000 1.228 38 Y HN -0.011 nan 8.280 nan 0.000 0.451 39 V N 4.188 124.221 119.914 0.198 0.000 2.540 39 V HA 0.477 4.607 4.120 0.017 0.000 0.302 39 V C -1.132 174.885 176.094 -0.129 0.000 1.035 39 V CA -0.993 61.316 62.300 0.016 0.000 0.873 39 V CB 1.354 33.003 31.823 -0.291 0.000 0.992 39 V HN 0.526 nan 8.190 nan 0.000 0.428 40 F N 5.112 125.219 119.950 0.262 0.000 2.482 40 F HA 0.709 5.246 4.527 0.017 0.000 0.331 40 F C 0.373 176.333 175.800 0.266 0.000 1.115 40 F CA -0.411 57.718 58.000 0.215 0.000 0.955 40 F CB 1.454 40.554 39.000 0.167 0.000 1.136 40 F HN 0.680 nan 8.300 nan 0.000 0.452 41 H N -1.096 118.142 119.070 0.280 0.000 2.966 41 H HA 0.418 4.984 4.556 0.017 0.000 0.330 41 H C -1.088 174.405 175.328 0.274 0.000 1.292 41 H CA -1.115 55.079 56.048 0.243 0.000 1.127 41 H CB 0.644 30.492 29.762 0.143 0.000 1.863 41 H HN 0.372 nan 8.280 nan 0.000 0.543 42 T N 0.534 115.335 114.554 0.411 0.000 2.946 42 T HA 0.469 4.829 4.350 0.017 0.000 0.311 42 T C 0.646 175.501 174.700 0.258 0.000 1.063 42 T CA 1.387 63.708 62.100 0.368 0.000 1.139 42 T CB 0.239 69.359 68.868 0.420 0.000 0.994 42 T HN 0.914 nan 8.240 nan 0.000 0.547 43 G N 1.275 110.139 108.800 0.108 0.000 2.359 43 G HA2 0.285 4.255 3.960 0.017 0.000 0.293 43 G HA3 0.285 4.255 3.960 0.017 0.000 0.293 43 G C -0.832 173.790 174.900 -0.464 0.000 1.300 43 G CA -1.102 43.858 45.100 -0.233 0.000 0.888 43 G HN 0.610 nan 8.290 nan 0.000 0.541 44 S N 0.281 115.509 115.700 -0.787 0.000 2.629 44 S HA 0.380 4.860 4.470 0.017 0.000 0.302 44 S C 1.613 175.985 174.600 -0.381 0.000 1.244 44 S CA 1.678 59.532 58.200 -0.577 0.000 1.098 44 S CB 0.429 63.253 63.200 -0.627 0.000 0.858 44 S HN 2.482 nan 8.310 nan 0.000 0.502 45 G N 3.582 112.266 108.800 -0.193 0.000 2.212 45 G HA2 -0.313 3.657 3.960 0.017 0.000 0.267 45 G HA3 -0.313 3.657 3.960 0.017 0.000 0.267 45 G C 0.287 175.188 174.900 0.001 0.000 1.002 45 G CA 0.148 45.234 45.100 -0.024 0.000 0.729 45 G HN 1.019 nan 8.290 nan 0.000 0.517 46 I N -1.974 118.567 120.570 -0.049 0.000 8.102 46 I HA -0.181 3.999 4.170 0.017 0.000 0.126 46 I C 0.154 176.261 176.117 -0.016 0.000 1.850 46 I CA 0.177 61.456 61.300 -0.035 0.000 2.038 46 I CB -0.447 37.498 38.000 -0.092 0.000 3.769 46 I HN 0.265 nan 8.210 nan 0.000 0.169 47 Q N 6.264 125.976 119.800 -0.146 0.000 2.299 47 Q HA 0.679 5.030 4.340 0.017 0.000 0.246 47 Q C -0.176 175.743 176.000 -0.136 0.000 0.935 47 Q CA -0.226 55.473 55.803 -0.173 0.000 0.887 47 Q CB 2.054 30.501 28.738 -0.484 0.000 1.223 47 Q HN 0.507 nan 8.270 nan 0.000 0.439 48 I N 1.207 121.788 120.570 0.018 0.000 2.608 48 I HA 0.434 4.614 4.170 0.017 0.000 0.295 48 I C -0.185 175.998 176.117 0.109 0.000 1.049 48 I CA -0.731 60.552 61.300 -0.028 0.000 1.063 48 I CB 1.936 39.910 38.000 -0.044 0.000 1.248 48 I HN 0.225 nan 8.210 nan 0.000 0.424 49 K N 2.630 123.110 120.400 0.134 0.000 2.385 49 K HA 0.712 5.042 4.320 0.017 0.000 0.248 49 K C -0.927 175.884 176.600 0.353 0.000 0.955 49 K CA -0.759 55.694 56.287 0.276 0.000 0.816 49 K CB 2.778 35.469 32.500 0.319 0.000 1.250 49 K HN 0.545 nan 8.250 nan 0.000 0.434 50 T N -0.388 114.353 114.554 0.311 0.000 2.906 50 T HA 0.561 4.921 4.350 0.017 0.000 0.295 50 T C -1.573 173.034 174.700 -0.156 0.000 1.075 50 T CA -0.475 61.665 62.100 0.068 0.000 1.005 50 T CB 1.647 70.456 68.868 -0.100 0.000 1.136 50 T HN 0.485 nan 8.240 nan 0.000 0.498 51 S N 0.939 116.343 115.700 -0.494 0.000 2.537 51 S HA 0.423 4.903 4.470 0.017 0.000 0.270 51 S C 0.179 174.523 174.600 -0.426 0.000 1.142 51 S CA -0.573 57.186 58.200 -0.736 0.000 0.870 51 S CB 1.773 63.889 63.200 -1.808 0.000 1.112 51 S HN 0.725 nan 8.310 nan 0.000 0.466 52 E N 1.703 121.691 120.200 -0.353 0.000 2.122 52 E HA -0.011 4.349 4.350 0.017 0.000 0.190 52 E C 0.442 176.959 176.600 -0.139 0.000 0.977 52 E CA 1.306 57.602 56.400 -0.174 0.000 0.820 52 E CB 0.024 29.614 29.700 -0.184 0.000 0.770 52 E HN 0.838 nan 8.360 nan 0.000 0.462 53 D N -1.914 118.233 120.400 -0.422 0.000 2.474 53 D HA 0.169 4.819 4.640 0.017 0.000 0.213 53 D C 1.247 176.836 176.300 -1.185 0.000 1.120 53 D CA 0.628 54.322 54.000 -0.510 0.000 0.836 53 D CB 0.554 41.151 40.800 -0.337 0.000 1.019 53 D HN 0.141 nan 8.370 nan 0.000 0.507 54 G N -0.184 107.691 108.800 -1.542 0.000 2.176 54 G HA2 -0.308 3.662 3.960 0.017 0.000 0.253 54 G HA3 -0.308 3.662 3.960 0.017 0.000 0.253 54 G C 0.897 175.433 174.900 -0.607 0.000 0.979 54 G CA 0.502 44.685 45.100 -1.529 0.000 0.641 54 G HN 0.353 nan 8.290 nan 0.000 0.530 55 V N -0.490 119.055 119.914 -0.616 0.000 3.013 55 V HA 0.272 4.402 4.120 0.017 0.000 0.238 55 V C 0.937 176.852 176.094 -0.300 0.000 1.161 55 V CA 1.120 63.252 62.300 -0.280 0.000 1.170 55 V CB 0.024 31.667 31.823 -0.300 0.000 0.917 55 V HN 0.403 nan 8.190 nan 0.000 0.478 56 H N -0.691 118.101 119.070 -0.464 0.000 2.640 56 H HA 0.407 4.973 4.556 0.017 0.000 0.297 56 H C -1.166 173.868 175.328 -0.491 0.000 1.073 56 H CA -0.758 55.107 56.048 -0.306 0.000 1.305 56 H CB 0.084 29.704 29.762 -0.237 0.000 1.404 56 H HN 0.310 nan 8.280 nan 0.000 0.459 57 W N 1.718 123.028 121.300 0.017 0.000 2.551 57 W HA 0.462 5.132 4.660 0.018 0.000 0.330 57 W C 0.091 176.628 176.519 0.030 0.000 1.063 57 W CA -0.682 56.670 57.345 0.012 0.000 1.222 57 W CB 1.374 30.834 29.460 -0.000 0.000 1.349 57 W HN 0.495 nan 8.180 nan 0.000 0.536 58 E N 2.007 122.355 120.200 0.247 0.000 2.292 58 E HA 0.245 4.605 4.350 0.017 0.000 0.272 58 E C -0.694 176.019 176.600 0.188 0.000 0.881 58 E CA -0.771 55.728 56.400 0.166 0.000 0.754 58 E CB 1.057 30.801 29.700 0.074 0.000 1.201 58 E HN 0.326 nan 8.360 nan 0.000 0.425 59 N N 3.953 122.756 118.700 0.172 0.000 2.492 59 N HA 0.100 4.851 4.740 0.017 0.000 0.262 59 N C -0.026 175.557 175.510 0.122 0.000 1.202 59 N CA 0.373 53.529 53.050 0.178 0.000 0.926 59 N CB 0.677 39.271 38.487 0.179 0.000 1.078 59 N HN 0.485 nan 8.380 nan 0.000 0.454 60 M N 0.164 119.833 119.600 0.114 0.000 2.320 60 M HA 0.425 4.915 4.480 0.017 0.000 0.219 60 M C 1.496 177.789 176.300 -0.013 0.000 0.766 60 M CA -0.468 54.857 55.300 0.041 0.000 1.815 60 M CB -0.746 31.885 32.600 0.051 0.000 1.149 60 M HN 0.506 nan 8.290 nan 0.000 0.894 61 G N -0.848 107.884 108.800 -0.113 0.000 3.137 61 G HA2 0.458 4.428 3.960 0.017 0.000 0.163 61 G HA3 0.458 4.428 3.960 0.017 0.000 0.163 61 G C -1.512 173.343 174.900 -0.074 0.000 1.602 61 G CA -0.190 44.676 45.100 -0.389 0.000 1.067 61 G HN 0.687 nan 8.290 nan 0.000 0.568 62 W N -3.376 117.938 121.300 0.023 0.000 3.074 62 W HA 0.617 5.287 4.660 0.018 0.000 0.332 62 W C 0.170 176.630 176.519 -0.098 0.000 1.253 62 W CA -0.822 56.494 57.345 -0.048 0.000 1.180 62 W CB 0.674 30.096 29.460 -0.063 0.000 1.445 62 W HN 0.281 nan 8.180 nan 0.000 0.573 63 V N 0.551 120.439 119.914 -0.043 0.000 2.283 63 V HA -0.063 4.067 4.120 0.017 0.000 0.243 63 V C 0.084 175.934 176.094 -0.407 0.000 1.039 63 V CA 1.160 63.136 62.300 -0.540 0.000 1.016 63 V CB -0.701 30.441 31.823 -1.135 0.000 0.650 63 V HN 0.355 nan 8.190 nan 0.000 0.449 64 F N 1.311 121.323 119.950 0.102 0.000 2.325 64 F HA 0.423 4.961 4.527 0.018 0.000 0.369 64 F C -1.193 174.742 175.800 0.225 0.000 1.095 64 F CA -2.775 55.289 58.000 0.106 0.000 1.082 64 F CB 0.920 39.897 39.000 -0.039 0.000 1.289 64 F HN 0.015 nan 8.300 nan 0.000 0.462 65 P HA -0.087 nan 4.420 nan 0.000 0.218 65 P C -0.054 177.378 177.300 0.221 0.000 1.149 65 P CA 0.903 64.306 63.100 0.506 0.000 0.817 65 P CB 0.406 32.349 31.700 0.405 0.000 0.785 66 S N -0.795 115.004 115.700 0.166 0.000 2.571 66 S HA 0.499 4.979 4.470 0.017 0.000 0.284 66 S C -0.387 174.173 174.600 -0.066 0.000 1.128 66 S CA -1.014 57.206 58.200 0.034 0.000 0.970 66 S CB 1.183 64.396 63.200 0.022 0.000 1.039 66 S HN -0.092 nan 8.310 nan 0.000 0.485 67 L N 2.493 123.610 121.223 -0.176 0.000 2.416 67 L HA 0.350 4.700 4.340 0.017 0.000 0.272 67 L C -2.144 174.293 176.870 -0.722 0.000 1.161 67 L CA -1.699 52.868 54.840 -0.455 0.000 0.845 67 L CB -0.267 41.618 42.059 -0.290 0.000 1.119 67 L HN 0.432 nan 8.230 nan 0.000 0.464 68 P HA -0.011 nan 4.420 nan 0.000 0.266 68 P C 0.050 176.771 177.300 -0.964 0.000 1.195 68 P CA -0.125 62.371 63.100 -1.007 0.000 0.768 68 P CB 0.564 31.523 31.700 -1.234 0.000 0.838 69 D N 1.705 121.839 120.400 -0.444 0.000 2.218 69 D HA -0.127 4.523 4.640 0.017 0.000 0.204 69 D C 1.734 177.946 176.300 -0.147 0.000 0.976 69 D CA 0.966 54.816 54.000 -0.250 0.000 0.853 69 D CB -0.253 40.494 40.800 -0.087 0.000 0.939 69 D HN 0.637 nan 8.370 nan 0.000 0.481 70 W N 0.614 121.860 121.300 -0.090 0.000 2.468 70 W HA -0.147 4.520 4.660 0.011 0.000 0.262 70 W C 1.402 178.077 176.519 0.260 0.000 1.241 70 W CA 0.197 57.584 57.345 0.071 0.000 1.232 70 W CB -1.382 28.148 29.460 0.116 0.000 1.124 70 W HN 0.104 nan 8.180 nan 0.000 0.597 71 Y N 1.889 121.958 120.300 -0.384 0.000 2.165 71 Y HA -0.290 4.270 4.550 0.016 0.000 0.286 71 Y C 2.808 178.719 175.900 0.018 0.000 1.155 71 Y CA 1.659 59.582 58.100 -0.296 0.000 1.164 71 Y CB -0.586 37.592 38.460 -0.470 0.000 0.978 71 Y HN -0.071 nan 8.280 nan 0.000 0.513 72 K N 0.649 121.130 120.400 0.137 0.000 2.281 72 K HA -0.271 4.059 4.320 0.017 0.000 0.203 72 K C 1.993 178.634 176.600 0.070 0.000 1.046 72 K CA 1.405 57.739 56.287 0.079 0.000 0.938 72 K CB -0.047 32.466 32.500 0.022 0.000 0.737 72 K HN 0.150 nan 8.250 nan 0.000 0.458 73 Q N -0.629 119.224 119.800 0.090 0.000 2.230 73 Q HA -0.100 4.250 4.340 0.017 0.000 0.202 73 Q C 0.753 176.609 176.000 -0.240 0.000 0.963 73 Q CA 1.569 57.309 55.803 -0.104 0.000 0.866 73 Q CB 0.054 28.675 28.738 -0.195 0.000 0.931 73 Q HN 0.496 nan 8.270 nan 0.000 0.452 74 Y N -2.462 117.887 120.300 0.081 0.000 2.558 74 Y HA 0.274 4.832 4.550 0.014 0.000 0.273 74 Y C 0.328 176.243 175.900 0.024 0.000 1.100 74 Y CA -0.085 58.044 58.100 0.049 0.000 1.276 74 Y CB 1.221 39.729 38.460 0.080 0.000 1.196 74 Y HN -0.218 nan 8.280 nan 0.000 0.527 75 V N 2.682 122.695 119.914 0.166 0.000 2.384 75 V HA 0.179 4.309 4.120 0.017 0.000 0.257 75 V C -1.848 174.274 176.094 0.047 0.000 0.969 75 V CA -1.189 61.152 62.300 0.068 0.000 0.910 75 V CB 0.876 32.700 31.823 0.001 0.000 1.150 75 V HN 0.043 nan 8.190 nan 0.000 0.481 76 P HA -0.136 nan 4.420 nan 0.000 0.219 76 P C 1.043 178.355 177.300 0.021 0.000 1.146 76 P CA 1.256 64.370 63.100 0.024 0.000 0.808 76 P CB 0.624 32.331 31.700 0.013 0.000 0.779 77 E N 0.270 120.484 120.200 0.024 0.000 2.347 77 E HA -0.059 4.301 4.350 0.017 0.000 0.196 77 E C 0.979 177.596 176.600 0.028 0.000 1.008 77 E CA 0.286 56.702 56.400 0.026 0.000 0.852 77 E CB -0.333 29.387 29.700 0.034 0.000 0.783 77 E HN 0.384 nan 8.360 nan 0.000 0.505 78 K N 2.032 122.446 120.400 0.022 0.000 2.436 78 K HA -0.075 4.256 4.320 0.017 0.000 0.282 78 K C 0.167 176.781 176.600 0.023 0.000 1.044 78 K CA 0.371 56.670 56.287 0.020 0.000 1.028 78 K CB 0.399 32.895 32.500 -0.008 0.000 0.919 78 K HN -0.077 nan 8.250 nan 0.000 0.474 79 D N 1.592 122.009 120.400 0.029 0.000 2.449 79 D HA -0.016 4.634 4.640 0.017 0.000 0.210 79 D C -0.429 175.883 176.300 0.021 0.000 1.094 79 D CA -0.107 53.906 54.000 0.021 0.000 0.846 79 D CB 0.308 41.119 40.800 0.019 0.000 1.003 79 D HN 0.552 nan 8.370 nan 0.000 0.504 80 E N 0.240 120.461 120.200 0.035 0.000 2.334 80 E HA 0.365 4.725 4.350 0.017 0.000 0.256 80 E C -0.398 176.250 176.600 0.081 0.000 0.958 80 E CA -0.870 55.560 56.400 0.049 0.000 0.821 80 E CB 0.394 30.113 29.700 0.033 0.000 1.269 80 E HN -0.047 nan 8.360 nan 0.000 0.413 81 D N -1.625 118.848 120.400 0.122 0.000 2.427 81 D HA 0.090 4.740 4.640 0.017 0.000 0.224 81 D C -0.606 175.770 176.300 0.127 0.000 1.157 81 D CA -0.347 53.705 54.000 0.088 0.000 0.828 81 D CB -0.512 40.281 40.800 -0.013 0.000 0.974 81 D HN 0.292 nan 8.370 nan 0.000 0.498 82 H N 0.411 119.511 119.070 0.051 0.000 2.742 82 H HA 0.399 4.965 4.556 0.017 0.000 0.302 82 H C 0.001 175.428 175.328 0.165 0.000 1.069 82 H CA -0.212 55.920 56.048 0.140 0.000 1.446 82 H CB 0.790 30.698 29.762 0.242 0.000 1.462 82 H HN 0.063 nan 8.280 nan 0.000 0.499 83 L N 3.733 125.084 121.223 0.214 0.000 2.309 83 L HA 0.322 4.672 4.340 0.017 0.000 0.282 83 L C -0.564 176.581 176.870 0.459 0.000 1.036 83 L CA -0.886 54.052 54.840 0.164 0.000 0.806 83 L CB 1.048 43.147 42.059 0.066 0.000 1.220 83 L HN 0.463 nan 8.230 nan 0.000 0.429 84 W N 0.755 122.190 121.300 0.225 0.000 2.578 84 W HA 0.564 5.234 4.660 0.016 0.000 0.346 84 W C 0.349 177.069 176.519 0.335 0.000 1.075 84 W CA -1.872 55.635 57.345 0.269 0.000 1.233 84 W CB 0.841 30.462 29.460 0.269 0.000 1.358 84 W HN 0.680 nan 8.180 nan 0.000 0.574 85 A N 2.957 126.150 122.820 0.621 0.000 1.759 85 A HA -0.156 4.174 4.320 0.017 0.000 0.237 85 A C -2.026 175.848 177.584 0.483 0.000 1.234 85 A CA 0.058 52.418 52.037 0.538 0.000 0.741 85 A CB -1.690 17.688 19.000 0.632 0.000 1.184 85 A HN 0.260 nan 8.150 nan 0.000 0.272 86 P HA 0.508 nan 4.420 nan 0.000 0.276 86 P C -0.487 177.062 177.300 0.415 0.000 1.252 86 P CA -0.073 63.276 63.100 0.416 0.000 0.802 86 P CB 1.102 33.012 31.700 0.350 0.000 1.035 87 D N -0.129 120.519 120.400 0.414 0.000 2.879 87 D HA 0.530 5.180 4.640 0.017 0.000 0.236 87 D C -1.638 174.941 176.300 0.465 0.000 1.171 87 D CA -0.511 53.757 54.000 0.446 0.000 0.868 87 D CB 1.070 42.100 40.800 0.384 0.000 1.598 87 D HN 0.108 nan 8.370 nan 0.000 0.497 88 I N 3.930 124.801 120.570 0.502 0.000 2.569 88 I HA 0.678 4.858 4.170 0.017 0.000 0.296 88 I C -1.147 175.411 176.117 0.735 0.000 1.028 88 I CA -0.513 61.089 61.300 0.503 0.000 1.082 88 I CB 1.129 39.330 38.000 0.335 0.000 1.264 88 I HN 0.747 nan 8.210 nan 0.000 0.429 89 C N 4.344 124.087 119.300 0.738 0.000 3.173 89 C HA 0.709 5.179 4.460 0.017 0.000 0.310 89 C C -1.326 174.083 174.990 0.698 0.000 1.306 89 C CA -1.091 58.390 59.018 0.772 0.000 1.426 89 C CB 0.940 29.068 27.740 0.646 0.000 1.800 89 C HN 0.772 nan 8.230 nan 0.000 0.470 90 F N 2.756 122.920 119.950 0.357 0.000 2.449 90 F HA 0.749 5.286 4.527 0.016 0.000 0.342 90 F C -1.188 174.754 175.800 0.236 0.000 1.127 90 F CA -0.740 57.318 58.000 0.097 0.000 0.975 90 F CB 1.231 40.153 39.000 -0.129 0.000 1.146 90 F HN 0.870 nan 8.300 nan 0.000 0.444 91 Y N 6.034 126.140 120.300 -0.323 0.000 2.442 91 Y HA 0.274 4.835 4.550 0.017 0.000 0.330 91 Y C -0.135 175.601 175.900 -0.273 0.000 1.100 91 Y CA -1.473 56.472 58.100 -0.259 0.000 1.034 91 Y CB 1.034 39.472 38.460 -0.036 0.000 1.285 91 Y HN 0.686 nan 8.280 nan 0.000 0.440 92 N N 4.025 122.269 118.700 -0.760 0.000 2.727 92 N HA -0.199 4.551 4.740 0.017 0.000 0.249 92 N C 0.953 176.199 175.510 -0.440 0.000 1.048 92 N CA 1.822 54.519 53.050 -0.589 0.000 0.714 92 N CB -1.088 37.077 38.487 -0.536 0.000 0.959 92 N HN 1.521 nan 8.380 nan 0.000 0.544 93 G N -1.266 107.130 108.800 -0.673 0.000 2.189 93 G HA2 -0.327 3.643 3.960 0.017 0.000 0.267 93 G HA3 -0.327 3.643 3.960 0.017 0.000 0.267 93 G C 0.182 174.914 174.900 -0.280 0.000 0.975 93 G CA 0.749 45.596 45.100 -0.422 0.000 0.644 93 G HN 0.550 nan 8.290 nan 0.000 0.537 94 I N -0.397 119.934 120.570 -0.399 0.000 2.530 94 I HA 0.510 4.690 4.170 0.017 0.000 0.297 94 I C -0.324 175.656 176.117 -0.229 0.000 1.011 94 I CA -1.395 59.756 61.300 -0.250 0.000 1.107 94 I CB 1.552 39.348 38.000 -0.340 0.000 1.285 94 I HN -0.021 nan 8.210 nan 0.000 0.436 95 Y N 4.455 124.749 120.300 -0.010 0.000 2.326 95 Y HA 0.366 4.925 4.550 0.016 0.000 0.337 95 Y C -0.765 175.127 175.900 -0.013 0.000 1.023 95 Y CA -0.285 57.926 58.100 0.185 0.000 1.143 95 Y CB 0.719 39.276 38.460 0.161 0.000 1.183 95 Y HN 0.291 nan 8.280 nan 0.000 0.485 96 Y N 4.087 124.617 120.300 0.383 0.000 2.342 96 Y HA 0.422 4.982 4.550 0.016 0.000 0.338 96 Y C -0.645 175.415 175.900 0.267 0.000 0.965 96 Y CA -0.939 57.316 58.100 0.257 0.000 1.159 96 Y CB 1.143 39.760 38.460 0.262 0.000 1.157 96 Y HN 0.433 nan 8.280 nan 0.000 0.486 97 L N 5.513 126.882 121.223 0.242 0.000 2.295 97 L HA 0.504 4.854 4.340 0.017 0.000 0.281 97 L C -1.600 175.363 176.870 0.155 0.000 1.018 97 L CA -0.808 54.131 54.840 0.165 0.000 0.841 97 L CB -0.111 41.873 42.059 -0.125 0.000 1.218 97 L HN 0.421 nan 8.230 nan 0.000 0.424 98 Y N 4.995 125.461 120.300 0.277 0.000 2.352 98 Y HA 0.595 5.154 4.550 0.015 0.000 0.326 98 Y C -0.255 175.811 175.900 0.277 0.000 1.166 98 Y CA -0.078 58.144 58.100 0.203 0.000 1.182 98 Y CB 1.195 39.730 38.460 0.125 0.000 1.216 98 Y HN 0.596 nan 8.280 nan 0.000 0.474 99 Y N -2.595 117.876 120.300 0.284 0.000 2.670 99 Y HA 0.793 5.353 4.550 0.017 0.000 0.334 99 Y C -1.247 174.743 175.900 0.150 0.000 1.185 99 Y CA -1.786 56.449 58.100 0.226 0.000 1.053 99 Y CB 0.854 39.427 38.460 0.188 0.000 1.298 99 Y HN 0.362 nan 8.280 nan 0.000 0.459 100 S N 0.929 116.783 115.700 0.255 0.000 2.472 100 S HA 0.722 5.202 4.470 0.017 0.000 0.303 100 S C -1.167 173.334 174.600 -0.164 0.000 1.099 100 S CA -0.822 57.401 58.200 0.039 0.000 1.077 100 S CB 1.691 65.011 63.200 0.200 0.000 1.031 100 S HN 0.562 nan 8.310 nan 0.000 0.487 101 V N 2.317 122.018 119.914 -0.356 0.000 2.378 101 V HA 0.824 4.954 4.120 0.017 0.000 0.288 101 V C 0.074 175.847 176.094 -0.535 0.000 1.016 101 V CA -0.166 61.809 62.300 -0.541 0.000 0.840 101 V CB 1.084 32.482 31.823 -0.709 0.000 0.994 101 V HN 0.930 nan 8.190 nan 0.000 0.431 102 S N 3.358 118.597 115.700 -0.768 0.000 2.724 102 S HA 0.781 5.261 4.470 0.017 0.000 0.278 102 S C -0.830 173.485 174.600 -0.475 0.000 1.190 102 S CA 0.112 57.944 58.200 -0.614 0.000 0.860 102 S CB 2.270 65.065 63.200 -0.675 0.000 1.206 102 S HN 1.011 nan 8.310 nan 0.000 0.507 103 T N 0.274 114.782 114.554 -0.076 0.000 2.881 103 T HA 0.618 4.978 4.350 0.017 0.000 0.290 103 T C -0.738 174.283 174.700 0.535 0.000 1.000 103 T CA -0.441 61.807 62.100 0.246 0.000 0.978 103 T CB 0.811 69.769 68.868 0.149 0.000 0.997 103 T HN 0.523 nan 8.240 nan 0.000 0.443 104 F N 3.098 123.362 119.950 0.523 0.000 2.580 104 F HA 0.357 4.897 4.527 0.021 0.000 0.398 104 F C 1.572 177.506 175.800 0.224 0.000 1.023 104 F CA 1.448 59.664 58.000 0.361 0.000 1.188 104 F CB -0.491 38.597 39.000 0.147 0.000 1.005 104 F HN 1.232 nan 8.300 nan 0.000 0.546 105 G N 3.463 112.104 108.800 -0.265 0.000 2.195 105 G HA2 -0.221 3.749 3.960 0.017 0.000 0.246 105 G HA3 -0.221 3.749 3.960 0.017 0.000 0.246 105 G C 0.132 175.118 174.900 0.144 0.000 0.984 105 G CA 0.116 45.071 45.100 -0.243 0.000 0.633 105 G HN 0.561 nan 8.290 nan 0.000 0.525 106 K N 0.469 121.006 120.400 0.228 0.000 2.281 106 K HA 0.515 4.845 4.320 0.017 0.000 0.242 106 K C 0.350 176.978 176.600 0.047 0.000 0.971 106 K CA -0.610 55.810 56.287 0.221 0.000 0.834 106 K CB 1.254 33.824 32.500 0.117 0.000 1.181 106 K HN 0.282 nan 8.250 nan 0.000 0.435 107 N N -0.643 117.880 118.700 -0.294 0.000 2.273 107 N HA 0.008 4.758 4.740 0.017 0.000 0.231 107 N C -0.871 174.434 175.510 -0.340 0.000 1.134 107 N CA -0.328 52.330 53.050 -0.654 0.000 0.856 107 N CB 0.275 37.742 38.487 -1.700 0.000 1.068 107 N HN 0.200 nan 8.380 nan 0.000 0.510 108 T N 0.944 115.407 114.554 -0.150 0.000 2.997 108 T HA 0.353 4.713 4.350 0.017 0.000 0.311 108 T C -0.465 174.209 174.700 -0.042 0.000 1.079 108 T CA -0.095 61.967 62.100 -0.063 0.000 0.982 108 T CB 0.087 68.948 68.868 -0.010 0.000 1.032 108 T HN 0.163 nan 8.240 nan 0.000 0.581 109 S N 1.542 117.219 115.700 -0.040 0.000 2.651 109 S HA 0.827 5.307 4.470 0.017 0.000 0.279 109 S C -1.072 173.517 174.600 -0.019 0.000 1.148 109 S CA -0.856 57.309 58.200 -0.057 0.000 0.837 109 S CB 2.304 65.462 63.200 -0.070 0.000 1.138 109 S HN 0.482 nan 8.310 nan 0.000 0.478 110 V N 1.466 121.313 119.914 -0.113 0.000 2.924 110 V HA 0.545 4.675 4.120 0.017 0.000 0.300 110 V C -1.925 174.034 176.094 -0.225 0.000 1.227 110 V CA -0.669 61.524 62.300 -0.180 0.000 0.954 110 V CB 1.568 33.168 31.823 -0.371 0.000 1.055 110 V HN 0.888 nan 8.190 nan 0.000 0.429 111 I N 6.002 126.428 120.570 -0.241 0.000 2.331 111 I HA 0.647 4.827 4.170 0.017 0.000 0.292 111 I C 0.911 176.856 176.117 -0.287 0.000 0.998 111 I CA 0.181 61.327 61.300 -0.258 0.000 1.267 111 I CB 1.538 39.404 38.000 -0.224 0.000 1.386 111 I HN 0.781 nan 8.210 nan 0.000 0.476 112 G N 5.889 114.348 108.800 -0.568 0.000 2.509 112 G HA2 0.682 4.652 3.960 0.017 0.000 0.328 112 G HA3 0.682 4.652 3.960 0.017 0.000 0.328 112 G C -1.571 173.056 174.900 -0.456 0.000 1.194 112 G CA -0.462 44.375 45.100 -0.438 0.000 0.967 112 G HN 0.403 nan 8.290 nan 0.000 0.488 113 L N 0.233 121.441 121.223 -0.026 0.000 2.410 113 L HA 0.842 5.192 4.340 0.017 0.000 0.270 113 L C -0.198 176.872 176.870 0.333 0.000 0.983 113 L CA -0.758 54.078 54.840 -0.006 0.000 0.822 113 L CB 1.690 43.638 42.059 -0.186 0.000 1.285 113 L HN 0.827 nan 8.230 nan 0.000 0.409 114 A N 2.536 125.578 122.820 0.369 0.000 2.355 114 A HA 0.877 5.207 4.320 0.017 0.000 0.317 114 A C -0.463 177.321 177.584 0.333 0.000 1.094 114 A CA 0.028 52.322 52.037 0.428 0.000 0.764 114 A CB 1.369 20.575 19.000 0.344 0.000 1.230 114 A HN 0.820 nan 8.150 nan 0.000 0.448 115 T N -0.185 114.526 114.554 0.261 0.000 2.916 115 T HA 0.763 5.123 4.350 0.017 0.000 0.292 115 T C -0.811 173.809 174.700 -0.134 0.000 1.055 115 T CA -0.860 61.260 62.100 0.034 0.000 1.009 115 T CB 1.836 70.584 68.868 -0.201 0.000 1.118 115 T HN 0.603 nan 8.240 nan 0.000 0.497 116 N N -0.040 118.436 118.700 -0.375 0.000 2.405 116 N HA 0.243 4.993 4.740 0.017 0.000 0.274 116 N C 0.295 175.649 175.510 -0.262 0.000 1.170 116 N CA -0.553 52.112 53.050 -0.642 0.000 0.848 116 N CB 2.575 40.085 38.487 -1.627 0.000 1.629 116 N HN 0.785 nan 8.380 nan 0.000 0.481 117 Q N -0.236 119.443 119.800 -0.200 0.000 2.311 117 Q HA 0.070 4.420 4.340 0.017 0.000 0.203 117 Q C 0.085 176.179 176.000 0.156 0.000 0.954 117 Q CA 0.815 56.612 55.803 -0.010 0.000 0.885 117 Q CB 0.383 29.098 28.738 -0.037 0.000 0.963 117 Q HN 0.586 nan 8.270 nan 0.000 0.471 118 T N -1.689 112.863 114.554 -0.003 0.000 2.821 118 T HA 0.387 4.747 4.350 0.017 0.000 0.306 118 T C -0.396 174.119 174.700 -0.309 0.000 1.313 118 T CA -0.666 61.421 62.100 -0.022 0.000 1.012 118 T CB 1.021 69.907 68.868 0.029 0.000 1.298 118 T HN 0.045 nan 8.240 nan 0.000 0.502 119 L N 0.918 121.844 121.223 -0.495 0.000 2.585 119 L HA 0.359 4.709 4.340 0.017 0.000 0.226 119 L C 0.490 177.129 176.870 -0.385 0.000 1.113 119 L CA 0.035 54.556 54.840 -0.532 0.000 0.876 119 L CB 0.236 41.651 42.059 -1.072 0.000 1.072 119 L HN 0.553 nan 8.230 nan 0.000 0.468 120 D N 1.142 121.418 120.400 -0.207 0.000 2.339 120 D HA 0.141 4.791 4.640 0.017 0.000 0.241 120 D C -1.740 174.296 176.300 -0.440 0.000 1.183 120 D CA -2.081 51.811 54.000 -0.181 0.000 0.859 120 D CB 1.822 42.597 40.800 -0.042 0.000 1.067 120 D HN -0.114 nan 8.370 nan 0.000 0.484 121 P HA -0.054 nan 4.420 nan 0.000 0.221 121 P C 0.949 178.039 177.300 -0.350 0.000 1.145 121 P CA 0.834 63.328 63.100 -1.012 0.000 0.795 121 P CB 0.279 31.521 31.700 -0.763 0.000 0.775 122 R N -1.015 119.358 120.500 -0.213 0.000 2.235 122 R HA 0.003 4.353 4.340 0.017 0.000 0.213 122 R C 0.950 177.216 176.300 -0.057 0.000 1.059 122 R CA 0.416 56.454 56.100 -0.102 0.000 0.997 122 R CB -0.441 29.815 30.300 -0.073 0.000 0.884 122 R HN 0.277 nan 8.270 nan 0.000 0.462 123 D N 0.363 120.734 120.400 -0.049 0.000 2.304 123 D HA 0.058 4.708 4.640 0.017 0.000 0.250 123 D C -1.796 174.521 176.300 0.028 0.000 1.107 123 D CA -2.123 51.876 54.000 -0.002 0.000 0.885 123 D CB 1.771 42.578 40.800 0.011 0.000 1.192 123 D HN -0.181 nan 8.370 nan 0.000 0.436 124 P HA -0.079 nan 4.420 nan 0.000 0.219 124 P C 0.348 177.664 177.300 0.027 0.000 1.146 124 P CA 0.821 63.934 63.100 0.023 0.000 0.808 124 P CB 0.327 32.033 31.700 0.011 0.000 0.779 125 D N -2.668 117.745 120.400 0.022 0.000 2.349 125 D HA -0.054 4.596 4.640 0.017 0.000 0.224 125 D C 0.225 176.509 176.300 -0.026 0.000 1.029 125 D CA 0.122 54.120 54.000 -0.004 0.000 0.879 125 D CB -0.525 40.269 40.800 -0.009 0.000 0.906 125 D HN 0.235 nan 8.370 nan 0.000 0.528 126 Y N 2.287 122.510 120.300 -0.127 0.000 2.537 126 Y HA 0.139 4.700 4.550 0.017 0.000 0.339 126 Y C -0.039 175.746 175.900 -0.192 0.000 1.066 126 Y CA 0.172 58.150 58.100 -0.204 0.000 1.357 126 Y CB 0.207 38.567 38.460 -0.167 0.000 1.175 126 Y HN -0.192 nan 8.280 nan 0.000 0.525 127 E N 6.243 126.008 120.200 -0.725 0.000 2.522 127 E HA 0.087 4.448 4.350 0.017 0.000 0.315 127 E C -2.038 174.212 176.600 -0.583 0.000 0.917 127 E CA -0.564 55.521 56.400 -0.525 0.000 0.796 127 E CB 0.495 30.073 29.700 -0.203 0.000 1.323 127 E HN 0.743 nan 8.360 nan 0.000 0.397 128 W N 4.950 125.994 121.300 -0.427 0.000 2.437 128 W HA 0.276 4.947 4.660 0.018 0.000 0.312 128 W C 0.373 176.817 176.519 -0.125 0.000 1.242 128 W CA -0.441 56.711 57.345 -0.321 0.000 1.340 128 W CB 0.723 29.924 29.460 -0.432 0.000 1.327 128 W HN 0.125 nan 8.180 nan 0.000 0.476 129 K N 2.349 122.842 120.400 0.155 0.000 2.172 129 K HA 0.087 4.417 4.320 0.017 0.000 0.276 129 K C -0.373 176.428 176.600 0.335 0.000 1.013 129 K CA -0.938 55.464 56.287 0.192 0.000 0.913 129 K CB 1.059 33.610 32.500 0.084 0.000 1.055 129 K HN 0.200 nan 8.250 nan 0.000 0.461 130 D N 3.655 124.291 120.400 0.393 0.000 2.359 130 D HA 0.017 4.667 4.640 0.017 0.000 0.250 130 D C 0.172 176.660 176.300 0.313 0.000 1.264 130 D CA -0.066 54.218 54.000 0.472 0.000 0.911 130 D CB 0.616 41.651 40.800 0.392 0.000 1.056 130 D HN 0.284 nan 8.370 nan 0.000 0.499 131 M N 2.684 122.455 119.600 0.286 0.000 2.493 131 M HA 0.279 4.769 4.480 0.017 0.000 0.244 131 M C 1.045 177.361 176.300 0.026 0.000 1.182 131 M CA -0.124 55.257 55.300 0.135 0.000 0.981 131 M CB -0.689 31.976 32.600 0.108 0.000 1.551 131 M HN 0.560 nan 8.290 nan 0.000 0.476 132 G N 2.260 111.074 108.800 0.025 0.000 2.782 132 G HA2 -0.157 3.813 3.960 0.017 0.000 0.228 132 G HA3 -0.157 3.813 3.960 0.017 0.000 0.228 132 G C -2.847 171.695 174.900 -0.596 0.000 1.372 132 G CA -1.088 43.713 45.100 -0.498 0.000 0.862 132 G HN 0.243 nan 8.290 nan 0.000 0.547 133 P HA 0.364 nan 4.420 nan 0.000 0.271 133 P C 0.710 177.797 177.300 -0.354 0.000 1.218 133 P CA 0.043 62.693 63.100 -0.749 0.000 0.780 133 P CB 1.549 32.684 31.700 -0.943 0.000 0.901 134 V N 3.431 123.204 119.914 -0.236 0.000 2.743 134 V HA 0.264 4.394 4.120 0.017 0.000 0.237 134 V C 1.230 177.249 176.094 -0.125 0.000 1.113 134 V CA 0.841 63.071 62.300 -0.117 0.000 1.141 134 V CB -0.061 31.760 31.823 -0.004 0.000 0.873 134 V HN 0.528 nan 8.190 nan 0.000 0.486 135 I N -0.322 120.146 120.570 -0.171 0.000 2.882 135 I HA 0.450 4.630 4.170 0.017 0.000 0.298 135 I C -1.806 174.260 176.117 -0.084 0.000 1.462 135 I CA -0.608 60.620 61.300 -0.120 0.000 1.000 135 I CB 2.235 40.072 38.000 -0.273 0.000 1.340 135 I HN 0.469 nan 8.210 nan 0.000 0.462 136 H N 2.701 121.718 119.070 -0.088 0.000 2.977 136 H HA 0.782 5.345 4.556 0.012 0.000 0.350 136 H C -1.926 173.470 175.328 0.114 0.000 1.238 136 H CA -0.749 55.279 56.048 -0.034 0.000 1.124 136 H CB 1.655 31.413 29.762 -0.006 0.000 1.866 136 H HN 0.491 nan 8.280 nan 0.000 0.550 137 S N 0.274 115.940 115.700 -0.057 0.000 2.536 137 S HA 0.576 5.056 4.470 0.017 0.000 0.287 137 S C -0.216 174.281 174.600 -0.172 0.000 1.101 137 S CA -0.342 57.668 58.200 -0.315 0.000 0.950 137 S CB 2.023 64.941 63.200 -0.470 0.000 1.056 137 S HN 1.062 nan 8.310 nan 0.000 0.481 138 T N -1.517 112.902 114.554 -0.225 0.000 2.927 138 T HA 0.760 5.120 4.350 0.017 0.000 0.286 138 T C 1.336 175.924 174.700 -0.187 0.000 1.040 138 T CA -0.445 61.595 62.100 -0.100 0.000 1.010 138 T CB 1.028 69.884 68.868 -0.020 0.000 1.177 138 T HN 1.071 nan 8.240 nan 0.000 0.546 139 A N 0.739 123.495 122.820 -0.106 0.000 2.131 139 A HA -0.005 4.326 4.320 0.017 0.000 0.220 139 A C 2.374 179.917 177.584 -0.069 0.000 1.158 139 A CA 1.890 53.877 52.037 -0.084 0.000 0.665 139 A CB -1.344 17.650 19.000 -0.009 0.000 0.795 139 A HN 1.156 nan 8.150 nan 0.000 0.460 140 S N -0.593 115.061 115.700 -0.077 0.000 2.501 140 S HA 0.024 4.504 4.470 0.017 0.000 0.220 140 S C 0.288 174.834 174.600 -0.090 0.000 0.997 140 S CA -0.090 58.080 58.200 -0.049 0.000 0.919 140 S CB -0.177 63.007 63.200 -0.026 0.000 0.778 140 S HN 0.461 nan 8.310 nan 0.000 0.523 141 D N 3.034 123.302 120.400 -0.220 0.000 2.344 141 D HA 0.087 4.737 4.640 0.017 0.000 0.244 141 D C 0.455 176.589 176.300 -0.277 0.000 1.134 141 D CA -0.000 53.796 54.000 -0.339 0.000 0.930 141 D CB 0.530 40.853 40.800 -0.795 0.000 1.175 141 D HN 0.676 nan 8.370 nan 0.000 0.437 142 N N 0.453 119.089 118.700 -0.107 0.000 2.327 142 N HA 0.038 4.788 4.740 0.017 0.000 0.231 142 N C -0.714 174.928 175.510 0.220 0.000 1.130 142 N CA -0.480 52.643 53.050 0.122 0.000 0.845 142 N CB 0.048 38.647 38.487 0.188 0.000 1.073 142 N HN 0.365 nan 8.380 nan 0.000 0.496 143 Y N -2.390 117.909 120.300 -0.001 0.000 2.670 143 Y HA 0.555 5.127 4.550 0.036 0.000 0.334 143 Y C -1.894 173.926 175.900 -0.133 0.000 1.185 143 Y CA -1.675 56.457 58.100 0.054 0.000 1.053 143 Y CB 0.722 39.231 38.460 0.081 0.000 1.298 143 Y HN -0.184 nan 8.280 nan 0.000 0.459 144 N N 0.810 119.671 118.700 0.268 0.000 2.399 144 N HA 0.584 5.334 4.740 0.017 0.000 0.280 144 N C -1.252 174.536 175.510 0.463 0.000 1.008 144 N CA -0.379 52.736 53.050 0.107 0.000 0.894 144 N CB 1.908 40.471 38.487 0.127 0.000 1.273 144 N HN 1.024 nan 8.380 nan 0.000 0.486 145 A N 4.838 127.847 122.820 0.316 0.000 3.037 145 A HA 0.432 4.762 4.320 0.017 0.000 0.272 145 A C 0.218 177.873 177.584 0.117 0.000 1.723 145 A CA -0.291 51.866 52.037 0.201 0.000 1.413 145 A CB -1.331 17.672 19.000 0.006 0.000 1.112 145 A HN 0.693 nan 8.150 nan 0.000 0.606 146 I N -4.198 116.559 120.570 0.311 0.000 3.279 146 I HA 0.646 4.826 4.170 0.017 0.000 0.315 146 I C -1.247 175.123 176.117 0.421 0.000 1.225 146 I CA -1.052 60.442 61.300 0.323 0.000 0.947 146 I CB 1.718 39.986 38.000 0.447 0.000 1.293 146 I HN 0.104 nan 8.210 nan 0.000 0.468 147 D N 0.959 121.621 120.400 0.436 0.000 2.760 147 D HA -0.088 4.562 4.640 0.017 0.000 0.244 147 D C -2.408 174.097 176.300 0.343 0.000 1.123 147 D CA 0.523 54.778 54.000 0.425 0.000 0.719 147 D CB -1.163 39.884 40.800 0.411 0.000 1.045 147 D HN 0.591 nan 8.370 nan 0.000 0.426 148 P HA 0.170 nan 4.420 nan 0.000 0.277 148 P C -0.263 177.117 177.300 0.132 0.000 1.240 148 P CA -0.221 62.988 63.100 0.181 0.000 0.798 148 P CB 1.284 33.040 31.700 0.094 0.000 0.979 149 N N 0.948 119.651 118.700 0.004 0.000 2.455 149 N HA 0.221 4.971 4.740 0.017 0.000 0.285 149 N C -1.942 173.452 175.510 -0.192 0.000 1.080 149 N CA -0.437 52.555 53.050 -0.097 0.000 0.932 149 N CB 2.035 40.397 38.487 -0.208 0.000 1.610 149 N HN 0.008 nan 8.380 nan 0.000 0.493 150 V N 2.674 122.471 119.914 -0.195 0.000 2.472 150 V HA 0.599 4.729 4.120 0.017 0.000 0.290 150 V C -0.200 175.765 176.094 -0.217 0.000 1.037 150 V CA -0.594 61.542 62.300 -0.273 0.000 0.908 150 V CB 1.537 33.170 31.823 -0.316 0.000 0.985 150 V HN 0.473 nan 8.190 nan 0.000 0.454 151 V N 5.569 125.304 119.914 -0.298 0.000 2.888 151 V HA 0.623 4.753 4.120 0.017 0.000 0.309 151 V C -1.639 174.228 176.094 -0.378 0.000 1.114 151 V CA -0.506 61.653 62.300 -0.235 0.000 0.940 151 V CB 2.104 33.966 31.823 0.065 0.000 1.021 151 V HN 0.656 nan 8.190 nan 0.000 0.426 152 F N 4.922 124.491 119.950 -0.635 0.000 2.415 152 F HA 0.513 5.051 4.527 0.018 0.000 0.348 152 F C 0.523 176.419 175.800 0.161 0.000 1.119 152 F CA -0.719 57.127 58.000 -0.256 0.000 1.069 152 F CB 1.263 40.055 39.000 -0.347 0.000 1.124 152 F HN 0.772 nan 8.300 nan 0.000 0.472 153 D N 1.401 122.032 120.400 0.386 0.000 2.393 153 D HA 0.027 4.677 4.640 0.017 0.000 0.246 153 D C 0.834 177.377 176.300 0.405 0.000 1.275 153 D CA -0.273 53.998 54.000 0.450 0.000 0.979 153 D CB 0.437 41.417 40.800 0.300 0.000 1.101 153 D HN 0.625 nan 8.370 nan 0.000 0.505 154 Q N -0.811 119.208 119.800 0.366 0.000 2.197 154 Q HA -0.193 4.157 4.340 0.017 0.000 0.207 154 Q C 0.897 177.007 176.000 0.183 0.000 0.984 154 Q CA 1.492 57.424 55.803 0.215 0.000 0.869 154 Q CB -0.214 28.601 28.738 0.129 0.000 0.906 154 Q HN 0.518 nan 8.270 nan 0.000 0.426 155 E N -0.646 119.671 120.200 0.196 0.000 2.445 155 E HA 0.102 4.462 4.350 0.017 0.000 0.189 155 E C 0.827 177.523 176.600 0.159 0.000 1.069 155 E CA 0.560 57.048 56.400 0.146 0.000 0.871 155 E CB 0.187 29.963 29.700 0.127 0.000 0.991 155 E HN 0.468 nan 8.360 nan 0.000 0.481 156 G N 1.001 109.939 108.800 0.230 0.000 2.162 156 G HA2 -0.374 3.596 3.960 0.017 0.000 0.260 156 G HA3 -0.374 3.596 3.960 0.017 0.000 0.260 156 G C 0.289 175.357 174.900 0.280 0.000 0.976 156 G CA 0.384 45.654 45.100 0.283 0.000 0.655 156 G HN 0.325 nan 8.290 nan 0.000 0.533 157 Q N 1.546 121.447 119.800 0.168 0.000 2.294 157 Q HA 0.544 4.894 4.340 0.017 0.000 0.257 157 Q C -2.117 173.712 176.000 -0.285 0.000 0.955 157 Q CA -2.287 53.481 55.803 -0.058 0.000 0.936 157 Q CB 1.345 30.059 28.738 -0.039 0.000 1.188 157 Q HN 0.316 nan 8.270 nan 0.000 0.420 158 P HA 0.157 nan 4.420 nan 0.000 0.280 158 P C -1.309 175.534 177.300 -0.761 0.000 1.244 158 P CA -0.204 62.156 63.100 -1.232 0.000 0.784 158 P CB 0.508 31.225 31.700 -1.637 0.000 0.913 159 W N 2.689 123.626 121.300 -0.606 0.000 2.936 159 W HA 0.532 5.201 4.660 0.015 0.000 0.338 159 W C -0.762 175.538 176.519 -0.364 0.000 1.121 159 W CA -0.679 56.437 57.345 -0.381 0.000 1.209 159 W CB 1.694 30.988 29.460 -0.278 0.000 1.420 159 W HN 0.139 nan 8.180 nan 0.000 0.516 160 L N 3.171 124.386 121.223 -0.013 0.000 2.325 160 L HA 0.736 5.086 4.340 0.017 0.000 0.281 160 L C -0.106 176.815 176.870 0.085 0.000 1.004 160 L CA -0.315 54.484 54.840 -0.068 0.000 0.823 160 L CB 1.060 43.041 42.059 -0.130 0.000 1.236 160 L HN 0.359 nan 8.230 nan 0.000 0.415 161 S N 4.023 119.750 115.700 0.044 0.000 2.578 161 S HA 0.951 5.431 4.470 0.017 0.000 0.301 161 S C -0.525 174.178 174.600 0.171 0.000 1.091 161 S CA -0.450 57.763 58.200 0.022 0.000 1.032 161 S CB 1.628 64.786 63.200 -0.071 0.000 1.064 161 S HN 0.798 nan 8.310 nan 0.000 0.508 162 F N -2.269 117.667 119.950 -0.023 0.000 3.194 162 F HA 0.864 5.398 4.527 0.012 0.000 0.327 162 F C -0.369 175.474 175.800 0.071 0.000 1.141 162 F CA -0.157 57.864 58.000 0.035 0.000 0.862 162 F CB 0.740 39.760 39.000 0.032 0.000 1.447 162 F HN 1.345 nan 8.300 nan 0.000 0.479 163 G N 0.242 109.231 108.800 0.315 0.000 2.453 163 G HA2 0.525 4.495 3.960 0.017 0.000 0.665 163 G HA3 0.525 4.495 3.960 0.017 0.000 0.665 163 G C -1.618 173.476 174.900 0.323 0.000 1.411 163 G CA -0.361 44.874 45.100 0.224 0.000 0.889 163 G HN 1.839 nan 8.290 nan 0.000 0.651 164 S N 0.723 116.681 115.700 0.429 0.000 2.616 164 S HA 0.740 5.220 4.470 0.017 0.000 0.276 164 S C 0.104 175.162 174.600 0.764 0.000 1.159 164 S CA 0.381 58.918 58.200 0.562 0.000 1.000 164 S CB 0.005 63.598 63.200 0.655 0.000 1.117 164 S HN 1.982 nan 8.310 nan 0.000 0.464 165 F N 2.463 122.618 119.950 0.342 0.000 2.181 165 F HA -0.275 4.261 4.527 0.015 0.000 0.317 165 F C 1.392 177.434 175.800 0.404 0.000 0.129 165 F CA 1.734 59.896 58.000 0.271 0.000 0.911 165 F CB -1.066 38.020 39.000 0.143 0.000 4.128 165 F HN 0.867 nan 8.300 nan 0.000 0.142 166 W N -1.312 120.170 121.300 0.303 0.000 1.922 166 W HA -0.402 4.261 4.660 0.005 0.000 0.275 166 W C 2.079 178.668 176.519 0.117 0.000 1.129 166 W CA 2.220 59.673 57.345 0.180 0.000 1.077 166 W CB -2.000 27.564 29.460 0.173 0.000 0.883 166 W HN 0.916 nan 8.180 nan 0.000 0.546 167 S N 1.985 117.919 115.700 0.391 0.000 2.515 167 S HA 0.361 4.841 4.470 0.017 0.000 0.231 167 S C 0.950 175.628 174.600 0.130 0.000 0.987 167 S CA 2.329 60.654 58.200 0.209 0.000 0.936 167 S CB 0.347 63.667 63.200 0.200 0.000 0.766 167 S HN 1.865 nan 8.310 nan 0.000 0.528 168 G N 1.204 110.100 108.800 0.161 0.000 2.384 168 G HA2 -0.052 3.918 3.960 0.017 0.000 0.200 168 G HA3 -0.052 3.918 3.960 0.017 0.000 0.200 168 G C -0.865 174.046 174.900 0.017 0.000 1.205 168 G CA -0.448 44.693 45.100 0.068 0.000 1.116 168 G HN 0.325 nan 8.290 nan 0.000 0.547 169 I N 2.424 122.964 120.570 -0.051 0.000 2.416 169 I HA 0.349 4.530 4.170 0.017 0.000 0.288 169 I C 0.456 176.420 176.117 -0.254 0.000 1.051 169 I CA -0.187 61.028 61.300 -0.143 0.000 1.375 169 I CB 0.859 38.787 38.000 -0.119 0.000 1.407 169 I HN 0.420 nan 8.210 nan 0.000 0.516 170 Q N 5.222 124.718 119.800 -0.507 0.000 2.248 170 Q HA 0.694 5.044 4.340 0.017 0.000 0.263 170 Q C -1.016 174.690 176.000 -0.490 0.000 1.007 170 Q CA -0.986 54.447 55.803 -0.618 0.000 0.877 170 Q CB 2.924 30.979 28.738 -1.140 0.000 1.315 170 Q HN 0.469 nan 8.270 nan 0.000 0.454 171 L N 1.359 122.425 121.223 -0.262 0.000 2.455 171 L HA 0.695 5.045 4.340 0.017 0.000 0.264 171 L C -1.619 175.301 176.870 0.083 0.000 0.968 171 L CA -0.527 54.278 54.840 -0.058 0.000 0.827 171 L CB 2.031 44.060 42.059 -0.049 0.000 1.317 171 L HN 0.736 nan 8.230 nan 0.000 0.407 172 I N 2.642 123.329 120.570 0.194 0.000 2.775 172 I HA 0.344 4.525 4.170 0.017 0.000 0.295 172 I C -0.951 175.163 176.117 -0.006 0.000 1.287 172 I CA -0.368 61.006 61.300 0.123 0.000 1.029 172 I CB 2.106 40.149 38.000 0.071 0.000 1.282 172 I HN 0.680 nan 8.210 nan 0.000 0.426 173 Q N 5.576 125.176 119.800 -0.333 0.000 2.352 173 Q HA 0.464 4.814 4.340 0.017 0.000 0.260 173 Q C -1.301 174.409 176.000 -0.483 0.000 0.976 173 Q CA -0.115 55.207 55.803 -0.801 0.000 0.881 173 Q CB 1.393 29.541 28.738 -0.983 0.000 1.235 173 Q HN 0.496 nan 8.270 nan 0.000 0.419 174 L N 1.672 122.575 121.223 -0.533 0.000 2.330 174 L HA 0.414 4.764 4.340 0.017 0.000 0.271 174 L C -0.530 176.125 176.870 -0.358 0.000 1.013 174 L CA -1.050 53.567 54.840 -0.371 0.000 0.816 174 L CB 1.638 43.472 42.059 -0.375 0.000 1.287 174 L HN 0.491 nan 8.230 nan 0.000 0.435 175 D N -0.157 120.103 120.400 -0.234 0.000 2.255 175 D HA 0.142 4.793 4.640 0.017 0.000 0.249 175 D C 1.128 177.344 176.300 -0.140 0.000 1.078 175 D CA -0.132 53.763 54.000 -0.175 0.000 0.896 175 D CB 1.972 42.706 40.800 -0.111 0.000 1.194 175 D HN 0.661 nan 8.370 nan 0.000 0.429 176 T N -0.262 114.240 114.554 -0.087 0.000 2.833 176 T HA -0.178 4.182 4.350 0.017 0.000 0.269 176 T C 1.281 176.051 174.700 0.118 0.000 1.054 176 T CA 1.138 63.261 62.100 0.039 0.000 1.135 176 T CB -0.022 68.943 68.868 0.162 0.000 0.869 176 T HN 0.276 nan 8.240 nan 0.000 0.466 177 E N 1.661 121.895 120.200 0.057 0.000 2.028 177 E HA -0.042 4.318 4.350 0.017 0.000 0.191 177 E C 2.670 179.315 176.600 0.076 0.000 0.988 177 E CA 1.816 58.256 56.400 0.066 0.000 0.799 177 E CB -0.545 29.173 29.700 0.030 0.000 0.755 177 E HN 0.807 nan 8.360 nan 0.000 0.447 178 T N -2.016 112.560 114.554 0.037 0.000 3.054 178 T HA 0.055 4.415 4.350 0.017 0.000 0.259 178 T C 0.953 175.688 174.700 0.057 0.000 1.092 178 T CA 0.178 62.306 62.100 0.048 0.000 1.121 178 T CB 0.136 69.010 68.868 0.010 0.000 0.912 178 T HN -0.031 nan 8.240 nan 0.000 0.489 179 M N 0.620 120.213 119.600 -0.011 0.000 2.653 179 M HA -0.124 4.366 4.480 0.017 0.000 0.203 179 M C -0.539 175.775 176.300 0.022 0.000 0.502 179 M CA 0.963 56.223 55.300 -0.066 0.000 0.601 179 M CB -2.107 30.402 32.600 -0.151 0.000 2.228 179 M HN 0.547 nan 8.290 nan 0.000 0.711 180 K N -0.982 119.404 120.400 -0.023 0.000 2.482 180 K HA 0.678 5.009 4.320 0.017 0.000 0.257 180 K C -2.489 174.062 176.600 -0.081 0.000 0.969 180 K CA -1.764 54.511 56.287 -0.020 0.000 0.842 180 K CB 2.279 34.772 32.500 -0.011 0.000 1.359 180 K HN -0.177 nan 8.250 nan 0.000 0.441 181 P HA 0.046 nan 4.420 nan 0.000 0.271 181 P C -1.009 176.239 177.300 -0.086 0.000 1.218 181 P CA -0.251 62.784 63.100 -0.108 0.000 0.780 181 P CB 0.641 32.289 31.700 -0.086 0.000 0.901 182 A N 2.515 125.276 122.820 -0.099 0.000 2.425 182 A HA 0.385 4.715 4.320 0.017 0.000 0.242 182 A C 1.702 179.256 177.584 -0.051 0.000 1.077 182 A CA 0.388 52.381 52.037 -0.074 0.000 0.781 182 A CB -0.520 18.430 19.000 -0.084 0.000 1.020 182 A HN 0.590 nan 8.150 nan 0.000 0.494 183 A N 0.325 123.125 122.820 -0.034 0.000 2.024 183 A HA -0.148 4.182 4.320 0.017 0.000 0.220 183 A C 1.613 179.189 177.584 -0.012 0.000 1.164 183 A CA 1.896 53.924 52.037 -0.015 0.000 0.643 183 A CB -0.351 18.644 19.000 -0.009 0.000 0.806 183 A HN 0.836 nan 8.150 nan 0.000 0.451 184 Q N -0.693 119.093 119.800 -0.024 0.000 2.188 184 Q HA 0.450 4.800 4.340 0.017 0.000 0.212 184 Q C 0.152 176.133 176.000 -0.031 0.000 0.846 184 Q CA -0.106 55.685 55.803 -0.020 0.000 0.989 184 Q CB 0.482 29.209 28.738 -0.019 0.000 1.114 184 Q HN 0.580 nan 8.270 nan 0.000 0.488 185 A N 1.581 124.373 122.820 -0.046 0.000 2.462 185 A HA 0.071 4.401 4.320 0.017 0.000 0.243 185 A C -0.058 177.503 177.584 -0.038 0.000 1.076 185 A CA -0.128 51.871 52.037 -0.064 0.000 0.773 185 A CB 0.274 19.216 19.000 -0.097 0.000 1.010 185 A HN 0.337 nan 8.150 nan 0.000 0.493 186 E N 1.406 121.587 120.200 -0.032 0.000 2.313 186 E HA 0.348 4.708 4.350 0.017 0.000 0.276 186 E C -1.112 175.485 176.600 -0.004 0.000 1.031 186 E CA -0.555 55.839 56.400 -0.010 0.000 0.857 186 E CB 0.619 30.320 29.700 0.002 0.000 1.040 186 E HN 0.530 nan 8.360 nan 0.000 0.408 187 L N 6.120 127.334 121.223 -0.016 0.000 2.264 187 L HA 0.350 4.700 4.340 0.017 0.000 0.289 187 L C -1.442 175.399 176.870 -0.049 0.000 1.044 187 L CA -0.482 54.331 54.840 -0.046 0.000 0.807 187 L CB 1.136 43.130 42.059 -0.107 0.000 1.192 187 L HN 0.551 nan 8.230 nan 0.000 0.425 188 L N 4.474 125.669 121.223 -0.047 0.000 2.329 188 L HA 0.606 4.956 4.340 0.017 0.000 0.279 188 L C -0.231 176.585 176.870 -0.090 0.000 1.014 188 L CA 0.097 54.912 54.840 -0.041 0.000 0.814 188 L CB 1.992 44.051 42.059 -0.000 0.000 1.257 188 L HN 0.656 nan 8.230 nan 0.000 0.424 189 T N 6.391 120.905 114.554 -0.068 0.000 2.780 189 T HA 0.354 4.714 4.350 0.017 0.000 0.294 189 T C 1.224 175.896 174.700 -0.048 0.000 0.949 189 T CA 0.051 62.105 62.100 -0.076 0.000 1.074 189 T CB 0.321 69.170 68.868 -0.031 0.000 0.910 189 T HN 0.639 nan 8.240 nan 0.000 0.501 190 I N -0.252 120.279 120.570 -0.065 0.000 4.227 190 I HA 0.724 4.904 4.170 0.017 0.000 0.334 190 I C 0.446 176.558 176.117 -0.008 0.000 1.341 190 I CA -0.582 60.709 61.300 -0.015 0.000 1.123 190 I CB 0.417 38.407 38.000 -0.017 0.000 1.097 190 I HN 0.512 nan 8.210 nan 0.000 0.399 191 A N 0.508 123.306 122.820 -0.036 0.000 2.566 191 A HA 0.785 5.115 4.320 0.017 0.000 0.297 191 A C -0.786 176.791 177.584 -0.012 0.000 1.059 191 A CA -0.284 51.745 52.037 -0.012 0.000 0.691 191 A CB 1.716 20.697 19.000 -0.033 0.000 1.282 191 A HN 0.159 nan 8.150 nan 0.000 0.401 192 S N 0.162 115.857 115.700 -0.009 0.000 2.542 192 S HA 0.469 4.950 4.470 0.017 0.000 0.276 192 S C 0.182 174.728 174.600 -0.090 0.000 1.148 192 S CA -0.601 57.572 58.200 -0.044 0.000 0.886 192 S CB 1.115 64.299 63.200 -0.027 0.000 1.109 192 S HN 0.650 nan 8.310 nan 0.000 0.458 193 R N 2.151 122.546 120.500 -0.175 0.000 2.189 193 R HA 0.164 4.514 4.340 0.017 0.000 0.218 193 R C 1.786 177.989 176.300 -0.162 0.000 1.074 193 R CA 1.157 57.101 56.100 -0.261 0.000 0.991 193 R CB -1.081 28.991 30.300 -0.380 0.000 0.883 193 R HN 1.445 nan 8.270 nan 0.000 0.457 194 G N 1.326 110.061 108.800 -0.109 0.000 2.153 194 G HA2 -0.302 3.668 3.960 0.017 0.000 0.252 194 G HA3 -0.302 3.668 3.960 0.017 0.000 0.252 194 G C -0.130 174.726 174.900 -0.074 0.000 0.994 194 G CA 0.683 45.741 45.100 -0.070 0.000 0.698 194 G HN 0.420 nan 8.290 nan 0.000 0.521 195 E N -0.491 119.648 120.200 -0.101 0.000 2.281 195 E HA 0.680 5.040 4.350 0.017 0.000 0.257 195 E C -0.626 175.936 176.600 -0.064 0.000 0.971 195 E CA -0.908 55.441 56.400 -0.084 0.000 0.839 195 E CB 1.172 30.804 29.700 -0.114 0.000 1.238 195 E HN 0.130 nan 8.360 nan 0.000 0.412 196 E N 2.310 122.489 120.200 -0.036 0.000 2.265 196 E HA 0.265 4.625 4.350 0.017 0.000 0.262 196 E C -2.218 174.391 176.600 0.016 0.000 0.889 196 E CA -1.599 54.790 56.400 -0.018 0.000 0.789 196 E CB 1.414 31.100 29.700 -0.024 0.000 1.221 196 E HN 0.435 nan 8.360 nan 0.000 0.414 197 P HA 0.137 nan 4.420 nan 0.000 0.272 197 P C -0.343 176.974 177.300 0.029 0.000 1.240 197 P CA -0.349 62.815 63.100 0.107 0.000 0.791 197 P CB 0.966 32.841 31.700 0.291 0.000 0.978 198 N N 0.289 118.956 118.700 -0.054 0.000 2.868 198 N HA 0.289 5.039 4.740 0.017 0.000 0.252 198 N C -0.220 174.845 175.510 -0.742 0.000 1.130 198 N CA -0.467 52.429 53.050 -0.256 0.000 1.026 198 N CB -0.095 38.310 38.487 -0.137 0.000 1.335 198 N HN 0.458 nan 8.380 nan 0.000 0.516 199 A N 4.665 127.026 122.820 -0.766 0.000 2.981 199 A HA 0.225 4.555 4.320 0.017 0.000 0.280 199 A C -0.059 177.134 177.584 -0.652 0.000 1.743 199 A CA -0.067 51.315 52.037 -1.090 0.000 1.430 199 A CB -0.542 18.035 19.000 -0.705 0.000 1.085 199 A HN 0.736 nan 8.150 nan 0.000 0.597 200 I N 1.177 121.406 120.570 -0.569 0.000 2.692 200 I HA 0.567 4.747 4.170 0.017 0.000 0.293 200 I C -0.789 175.312 176.117 -0.027 0.000 1.200 200 I CA -0.377 60.844 61.300 -0.132 0.000 1.036 200 I CB 1.868 39.828 38.000 -0.068 0.000 1.258 200 I HN 0.814 nan 8.210 nan 0.000 0.421 201 E N 5.881 126.136 120.200 0.092 0.000 2.402 201 E HA 0.537 4.897 4.350 0.017 0.000 0.270 201 E C -0.602 176.013 176.600 0.025 0.000 1.131 201 E CA -0.487 56.001 56.400 0.146 0.000 0.884 201 E CB 1.218 31.121 29.700 0.337 0.000 1.564 201 E HN 1.320 nan 8.360 nan 0.000 0.456 202 A N 0.252 123.078 122.820 0.009 0.000 2.519 202 A HA -0.096 4.234 4.320 0.017 0.000 0.297 202 A C -2.183 175.391 177.584 -0.016 0.000 1.472 202 A CA 0.765 52.724 52.037 -0.131 0.000 0.739 202 A CB -1.872 16.680 19.000 -0.747 0.000 1.096 202 A HN 0.472 nan 8.150 nan 0.000 0.414 203 P HA 0.579 nan 4.420 nan 0.000 0.275 203 P C -0.582 176.824 177.300 0.176 0.000 1.228 203 P CA 0.052 63.197 63.100 0.076 0.000 0.786 203 P CB 0.787 32.490 31.700 0.005 0.000 0.927 204 F N 2.782 122.775 119.950 0.072 0.000 2.607 204 F HA 0.470 5.007 4.527 0.017 0.000 0.322 204 F C -0.965 174.975 175.800 0.233 0.000 1.176 204 F CA -0.779 57.290 58.000 0.116 0.000 0.977 204 F CB 1.092 40.104 39.000 0.019 0.000 1.242 204 F HN 0.113 nan 8.300 nan 0.000 0.465 205 I N 6.845 127.503 120.570 0.146 0.000 2.441 205 I HA 0.681 4.861 4.170 0.017 0.000 0.295 205 I C -0.775 175.620 176.117 0.462 0.000 0.994 205 I CA -1.192 60.303 61.300 0.325 0.000 1.144 205 I CB 1.786 39.876 38.000 0.150 0.000 1.314 205 I HN 0.428 nan 8.210 nan 0.000 0.445 206 V N 2.566 122.872 119.914 0.653 0.000 3.040 206 V HA 0.606 4.736 4.120 0.017 0.000 0.312 206 V C -0.945 175.461 176.094 0.519 0.000 1.115 206 V CA -0.805 61.886 62.300 0.651 0.000 0.998 206 V CB 1.728 34.042 31.823 0.818 0.000 1.042 206 V HN 0.924 nan 8.190 nan 0.000 0.433 207 C N 3.592 123.060 119.300 0.279 0.000 2.345 207 C HA 0.877 5.347 4.460 0.017 0.000 0.323 207 C C -0.222 174.670 174.990 -0.163 0.000 1.276 207 C CA -0.252 58.742 59.018 -0.040 0.000 1.543 207 C CB 0.602 28.194 27.740 -0.247 0.000 2.211 207 C HN 1.185 nan 8.230 nan 0.000 0.493 208 R N 4.842 125.271 120.500 -0.118 0.000 2.515 208 R HA 0.326 4.676 4.340 0.017 0.000 0.291 208 R C -0.437 175.788 176.300 -0.125 0.000 1.046 208 R CA -0.235 55.691 56.100 -0.290 0.000 0.914 208 R CB 0.441 30.390 30.300 -0.585 0.000 1.191 208 R HN 0.908 nan 8.270 nan 0.000 0.435 209 N N 2.843 121.433 118.700 -0.183 0.000 2.696 209 N HA -0.193 4.557 4.740 0.017 0.000 0.256 209 N C 0.506 175.943 175.510 -0.122 0.000 1.031 209 N CA 1.805 54.788 53.050 -0.111 0.000 0.730 209 N CB -0.967 37.493 38.487 -0.044 0.000 0.894 209 N HN 1.068 nan 8.380 nan 0.000 0.544 210 G N -2.289 106.378 108.800 -0.222 0.000 2.155 210 G HA2 -0.358 3.612 3.960 0.017 0.000 0.257 210 G HA3 -0.358 3.612 3.960 0.017 0.000 0.257 210 G C -0.324 174.274 174.900 -0.503 0.000 0.983 210 G CA 0.715 45.611 45.100 -0.341 0.000 0.676 210 G HN 0.521 nan 8.290 nan 0.000 0.528 211 Y N -1.079 119.027 120.300 -0.323 0.000 2.499 211 Y HA 0.662 5.221 4.550 0.016 0.000 0.347 211 Y C -0.131 175.488 175.900 -0.469 0.000 0.987 211 Y CA -1.556 56.313 58.100 -0.385 0.000 1.044 211 Y CB 1.491 39.687 38.460 -0.440 0.000 1.245 211 Y HN 0.118 nan 8.280 nan 0.000 0.461 212 Y N 2.178 122.455 120.300 -0.038 0.000 2.331 212 Y HA 0.427 4.987 4.550 0.018 0.000 0.338 212 Y C -1.116 174.816 175.900 0.054 0.000 0.992 212 Y CA -0.923 57.235 58.100 0.096 0.000 1.121 212 Y CB 0.780 39.297 38.460 0.095 0.000 1.184 212 Y HN 0.426 nan 8.280 nan 0.000 0.469 213 Y N 3.796 124.337 120.300 0.403 0.000 2.331 213 Y HA 0.417 4.977 4.550 0.017 0.000 0.338 213 Y C -0.567 175.474 175.900 0.235 0.000 0.976 213 Y CA -1.031 57.231 58.100 0.269 0.000 1.137 213 Y CB 1.335 39.953 38.460 0.263 0.000 1.172 213 Y HN 0.449 nan 8.280 nan 0.000 0.478 214 L N 5.353 126.635 121.223 0.098 0.000 2.262 214 L HA 0.579 4.929 4.340 0.017 0.000 0.288 214 L C -1.672 175.134 176.870 -0.106 0.000 1.035 214 L CA -0.506 54.284 54.840 -0.084 0.000 0.820 214 L CB -0.338 41.348 42.059 -0.622 0.000 1.204 214 L HN 0.324 nan 8.230 nan 0.000 0.424 215 F N 5.184 125.175 119.950 0.067 0.000 2.404 215 F HA 0.702 5.238 4.527 0.016 0.000 0.339 215 F C 0.419 176.177 175.800 -0.070 0.000 1.105 215 F CA -0.377 57.617 58.000 -0.009 0.000 1.087 215 F CB 1.708 40.701 39.000 -0.011 0.000 1.143 215 F HN 0.429 nan 8.300 nan 0.000 0.491 216 V N -1.345 118.561 119.914 -0.014 0.000 3.181 216 V HA 0.738 4.868 4.120 0.017 0.000 0.308 216 V C -0.748 175.237 176.094 -0.181 0.000 1.214 216 V CA -0.930 61.326 62.300 -0.073 0.000 1.053 216 V CB 1.825 33.626 31.823 -0.037 0.000 1.069 216 V HN 0.561 nan 8.190 nan 0.000 0.441 217 S N 2.234 117.846 115.700 -0.147 0.000 2.456 217 S HA 0.782 5.262 4.470 0.017 0.000 0.316 217 S C -0.923 173.761 174.600 0.140 0.000 1.089 217 S CA -0.235 57.844 58.200 -0.202 0.000 1.101 217 S CB 0.611 63.483 63.200 -0.548 0.000 0.995 217 S HN 0.529 nan 8.310 nan 0.000 0.468 218 F N 2.916 122.836 119.950 -0.050 0.000 2.379 218 F HA 0.405 4.943 4.527 0.017 0.000 0.332 218 F C 1.246 177.047 175.800 0.001 0.000 1.096 218 F CA -0.757 57.209 58.000 -0.056 0.000 1.105 218 F CB 0.374 39.327 39.000 -0.078 0.000 1.189 218 F HN 0.590 nan 8.300 nan 0.000 0.515 219 D N 0.041 120.389 120.400 -0.086 0.000 3.507 219 D HA -0.282 4.369 4.640 0.017 0.000 0.195 219 D C -0.932 175.056 176.300 -0.521 0.000 1.323 219 D CA 0.930 54.615 54.000 -0.525 0.000 1.106 219 D CB -0.912 39.703 40.800 -0.308 0.000 0.619 219 D HN 0.195 nan 8.370 nan 0.000 0.732 220 F N 1.125 121.137 119.950 0.103 0.000 2.450 220 F HA 0.521 5.056 4.527 0.015 0.000 0.332 220 F C 1.216 176.717 175.800 -0.499 0.000 1.093 220 F CA -0.853 57.102 58.000 -0.076 0.000 1.003 220 F CB 1.253 40.252 39.000 -0.002 0.000 1.151 220 F HN 0.673 nan 8.300 nan 0.000 0.474 221 C N -1.814 117.260 119.300 -0.377 0.000 2.651 221 C HA 0.621 5.091 4.460 0.017 0.000 0.416 221 C C 0.642 175.555 174.990 -0.128 0.000 1.818 221 C CA -1.365 57.356 59.018 -0.496 0.000 1.790 221 C CB 1.005 28.577 27.740 -0.279 0.000 2.048 221 C HN 1.045 nan 8.230 nan 0.000 0.470 222 C N 0.690 119.972 119.300 -0.030 0.000 3.592 222 C HA -0.107 4.363 4.460 0.017 0.000 0.281 222 C C 0.830 175.719 174.990 -0.168 0.000 1.400 222 C CA 1.112 60.077 59.018 -0.088 0.000 2.104 222 C CB -3.085 24.555 27.740 -0.167 0.000 1.369 222 C HN 0.985 nan 8.230 nan 0.000 0.597 223 R N -0.641 119.674 120.500 -0.307 0.000 2.534 223 R HA 0.394 4.744 4.340 0.017 0.000 0.438 223 R C 1.314 177.464 176.300 -0.251 0.000 0.913 223 R CA 0.306 56.275 56.100 -0.218 0.000 1.130 223 R CB 0.505 30.710 30.300 -0.159 0.000 1.611 223 R HN 0.819 nan 8.270 nan 0.000 0.571 224 G N 2.488 111.086 108.800 -0.337 0.000 2.611 224 G HA2 -0.397 3.573 3.960 0.017 0.000 0.301 224 G HA3 -0.397 3.573 3.960 0.017 0.000 0.301 224 G C 0.872 175.669 174.900 -0.172 0.000 1.233 224 G CA 0.493 45.497 45.100 -0.160 0.000 0.993 224 G HN 0.380 nan 8.290 nan 0.000 0.553 225 I N -1.157 119.401 120.570 -0.021 0.000 3.241 225 I HA 0.193 4.373 4.170 0.017 0.000 0.280 225 I C 1.623 177.729 176.117 -0.020 0.000 1.320 225 I CA 2.223 63.531 61.300 0.014 0.000 1.413 225 I CB -0.347 37.670 38.000 0.028 0.000 1.060 225 I HN 0.502 nan 8.210 nan 0.000 0.500 226 E N 1.246 121.405 120.200 -0.069 0.000 2.476 226 E HA 0.186 4.546 4.350 0.017 0.000 0.196 226 E C 0.281 176.843 176.600 -0.064 0.000 1.029 226 E CA -0.258 56.113 56.400 -0.048 0.000 0.896 226 E CB 0.432 30.105 29.700 -0.045 0.000 1.012 226 E HN 0.409 nan 8.360 nan 0.000 0.475 227 S N 1.029 116.634 115.700 -0.159 0.000 2.572 227 S HA 0.039 4.519 4.470 0.017 0.000 0.279 227 S C 1.054 175.666 174.600 0.019 0.000 1.341 227 S CA 0.088 58.183 58.200 -0.175 0.000 1.043 227 S CB 0.941 63.825 63.200 -0.527 0.000 0.887 227 S HN 0.330 nan 8.310 nan 0.000 0.516 228 T N -1.041 113.566 114.554 0.088 0.000 3.182 228 T HA 0.241 4.601 4.350 0.017 0.000 0.277 228 T C -0.012 174.804 174.700 0.192 0.000 1.013 228 T CA -0.410 61.775 62.100 0.142 0.000 0.900 228 T CB -0.328 68.641 68.868 0.168 0.000 1.098 228 T HN 0.401 nan 8.240 nan 0.000 0.543 229 Y N 2.970 123.358 120.300 0.147 0.000 2.890 229 Y HA 0.315 4.875 4.550 0.016 0.000 0.341 229 Y C 0.767 176.713 175.900 0.077 0.000 1.269 229 Y CA -0.480 57.696 58.100 0.128 0.000 1.517 229 Y CB 0.349 38.917 38.460 0.181 0.000 1.314 229 Y HN 0.272 nan 8.280 nan 0.000 0.622 230 K N 3.598 124.130 120.400 0.220 0.000 2.523 230 K HA 0.499 4.829 4.320 0.017 0.000 0.257 230 K C -1.473 175.066 176.600 -0.101 0.000 0.932 230 K CA -0.733 55.589 56.287 0.058 0.000 0.812 230 K CB 2.200 34.755 32.500 0.091 0.000 1.326 230 K HN 0.404 nan 8.250 nan 0.000 0.433 231 I N 2.366 122.838 120.570 -0.163 0.000 2.331 231 I HA 0.422 4.602 4.170 0.017 0.000 0.292 231 I C -0.137 175.805 176.117 -0.293 0.000 0.998 231 I CA -0.391 60.770 61.300 -0.232 0.000 1.267 231 I CB 1.472 39.364 38.000 -0.179 0.000 1.386 231 I HN 0.662 nan 8.210 nan 0.000 0.476 232 A N 6.119 128.660 122.820 -0.464 0.000 2.384 232 A HA 0.883 5.213 4.320 0.017 0.000 0.312 232 A C -1.196 176.167 177.584 -0.368 0.000 1.113 232 A CA -0.605 51.096 52.037 -0.559 0.000 0.779 232 A CB 2.215 20.445 19.000 -1.284 0.000 1.307 232 A HN 0.479 nan 8.150 nan 0.000 0.436 233 V N -0.090 119.652 119.914 -0.287 0.000 2.971 233 V HA 0.886 5.016 4.120 0.017 0.000 0.309 233 V C -0.017 176.062 176.094 -0.025 0.000 1.130 233 V CA 0.542 62.676 62.300 -0.277 0.000 0.964 233 V CB 2.252 33.785 31.823 -0.485 0.000 1.029 233 V HN 1.775 nan 8.190 nan 0.000 0.427 234 G N 4.336 113.162 108.800 0.043 0.000 2.694 234 G HA2 0.848 4.818 3.960 0.017 0.000 0.290 234 G HA3 0.848 4.818 3.960 0.017 0.000 0.290 234 G C -1.406 173.613 174.900 0.199 0.000 1.386 234 G CA -0.811 44.429 45.100 0.235 0.000 0.872 234 G HN 1.102 nan 8.290 nan 0.000 0.475 235 R N -1.592 118.971 120.500 0.105 0.000 2.799 235 R HA 0.862 5.213 4.340 0.017 0.000 0.270 235 R C -1.365 174.809 176.300 -0.210 0.000 1.010 235 R CA -0.814 55.156 56.100 -0.218 0.000 0.916 235 R CB 1.858 31.533 30.300 -1.041 0.000 1.228 235 R HN 0.812 nan 8.270 nan 0.000 0.469 236 S N -0.755 114.774 115.700 -0.286 0.000 2.547 236 S HA 0.288 4.768 4.470 0.017 0.000 0.270 236 S C -0.309 174.276 174.600 -0.026 0.000 1.150 236 S CA -0.864 57.162 58.200 -0.290 0.000 0.850 236 S CB 2.045 64.731 63.200 -0.856 0.000 1.118 236 S HN 0.777 nan 8.310 nan 0.000 0.461 237 K N 0.716 121.090 120.400 -0.043 0.000 2.296 237 K HA 0.109 4.439 4.320 0.017 0.000 0.200 237 K C -0.377 176.224 176.600 0.002 0.000 1.048 237 K CA 0.691 56.903 56.287 -0.124 0.000 0.966 237 K CB 0.014 32.389 32.500 -0.209 0.000 0.754 237 K HN 0.544 nan 8.250 nan 0.000 0.466 238 D N 0.269 120.596 120.400 -0.121 0.000 2.256 238 D HA 0.047 4.697 4.640 0.017 0.000 0.246 238 D C 0.701 176.677 176.300 -0.540 0.000 1.042 238 D CA -0.381 53.478 54.000 -0.235 0.000 0.841 238 D CB 2.021 42.689 40.800 -0.221 0.000 1.223 238 D HN -0.184 nan 8.370 nan 0.000 0.470 239 I N 1.943 121.947 120.570 -0.943 0.000 2.315 239 I HA -0.268 3.912 4.170 0.017 0.000 0.251 239 I C 2.079 177.755 176.117 -0.735 0.000 1.125 239 I CA 1.803 62.381 61.300 -1.203 0.000 1.392 239 I CB -0.236 36.814 38.000 -1.583 0.000 1.065 239 I HN 0.479 nan 8.210 nan 0.000 0.424 240 T N -1.947 112.246 114.554 -0.603 0.000 3.148 240 T HA 0.526 4.886 4.350 0.017 0.000 0.253 240 T C 0.960 175.532 174.700 -0.213 0.000 1.134 240 T CA 0.250 62.132 62.100 -0.362 0.000 1.051 240 T CB -0.766 67.951 68.868 -0.252 0.000 0.959 240 T HN 0.802 nan 8.240 nan 0.000 0.525 241 G N 2.098 110.667 108.800 -0.385 0.000 2.549 241 G HA2 0.059 4.029 3.960 0.017 0.000 0.404 241 G HA3 0.059 4.029 3.960 0.017 0.000 0.404 241 G C -3.024 171.714 174.900 -0.271 0.000 1.292 241 G CA -0.697 44.161 45.100 -0.403 0.000 0.935 241 G HN 0.402 nan 8.290 nan 0.000 0.512 242 P HA 0.452 nan 4.420 nan 0.000 0.280 242 P C -1.088 176.107 177.300 -0.176 0.000 1.244 242 P CA -0.096 62.936 63.100 -0.114 0.000 0.784 242 P CB 0.494 32.171 31.700 -0.039 0.000 0.913 243 Y N 1.506 121.789 120.300 -0.029 0.000 2.359 243 Y HA 0.281 4.841 4.550 0.017 0.000 0.334 243 Y C 0.838 176.748 175.900 0.016 0.000 1.058 243 Y CA 0.101 58.191 58.100 -0.017 0.000 1.244 243 Y CB 0.944 39.390 38.460 -0.025 0.000 1.187 243 Y HN 0.097 nan 8.280 nan 0.000 0.510 244 V N 3.501 123.504 119.914 0.148 0.000 2.823 244 V HA 0.309 4.439 4.120 0.017 0.000 0.312 244 V C -0.434 175.800 176.094 0.233 0.000 1.072 244 V CA -1.135 61.252 62.300 0.145 0.000 0.937 244 V CB 2.078 33.960 31.823 0.098 0.000 1.013 244 V HN 0.786 nan 8.190 nan 0.000 0.430 245 D N 2.058 122.551 120.400 0.156 0.000 2.478 245 D HA 0.257 4.907 4.640 0.017 0.000 0.274 245 D C 0.819 177.072 176.300 -0.078 0.000 1.234 245 D CA -0.550 53.496 54.000 0.076 0.000 1.069 245 D CB 0.706 41.481 40.800 -0.041 0.000 1.113 245 D HN 0.354 nan 8.370 nan 0.000 0.571 246 K N -1.030 119.034 120.400 -0.559 0.000 2.152 246 K HA -0.075 4.255 4.320 0.017 0.000 0.206 246 K C 1.078 177.540 176.600 -0.230 0.000 1.048 246 K CA 1.008 56.915 56.287 -0.633 0.000 0.933 246 K CB -0.216 31.758 32.500 -0.877 0.000 0.721 246 K HN 0.339 nan 8.250 nan 0.000 0.447 247 N N -0.270 118.334 118.700 -0.159 0.000 2.461 247 N HA -0.011 4.739 4.740 0.017 0.000 0.188 247 N C 0.895 176.390 175.510 -0.026 0.000 1.134 247 N CA 0.982 53.984 53.050 -0.080 0.000 0.878 247 N CB 1.000 39.445 38.487 -0.070 0.000 0.972 247 N HN 0.385 nan 8.380 nan 0.000 0.456 248 G N -0.067 108.734 108.800 0.002 0.000 2.157 248 G HA2 -0.261 3.709 3.960 0.017 0.000 0.248 248 G HA3 -0.261 3.709 3.960 0.017 0.000 0.248 248 G C -0.080 174.838 174.900 0.029 0.000 0.979 248 G CA 0.108 45.228 45.100 0.033 0.000 0.650 248 G HN 0.185 nan 8.290 nan 0.000 0.529 249 V N 1.360 121.287 119.914 0.022 0.000 2.498 249 V HA 0.616 4.746 4.120 0.017 0.000 0.279 249 V C 1.225 177.347 176.094 0.048 0.000 1.048 249 V CA 0.232 62.548 62.300 0.026 0.000 0.967 249 V CB 1.534 33.367 31.823 0.015 0.000 0.988 249 V HN 0.635 nan 8.190 nan 0.000 0.473 250 S N 4.781 120.508 115.700 0.044 0.000 2.572 250 S HA 0.178 4.658 4.470 0.017 0.000 0.279 250 S C 1.103 175.746 174.600 0.071 0.000 1.341 250 S CA -0.334 57.902 58.200 0.060 0.000 1.043 250 S CB 0.410 63.636 63.200 0.042 0.000 0.887 250 S HN 0.671 nan 8.310 nan 0.000 0.516 251 M N 3.864 123.525 119.600 0.102 0.000 2.630 251 M HA 0.004 4.494 4.480 0.017 0.000 0.254 251 M C 1.253 177.593 176.300 0.066 0.000 1.092 251 M CA 0.570 55.933 55.300 0.105 0.000 1.087 251 M CB -0.158 32.512 32.600 0.117 0.000 1.453 251 M HN 0.625 nan 8.290 nan 0.000 0.509 252 M N -0.362 119.268 119.600 0.050 0.000 2.558 252 M HA 0.002 4.492 4.480 0.017 0.000 0.255 252 M C 0.901 177.204 176.300 0.005 0.000 1.113 252 M CA 1.068 56.383 55.300 0.024 0.000 1.097 252 M CB -0.118 32.496 32.600 0.024 0.000 1.426 252 M HN 0.154 nan 8.290 nan 0.000 0.488 253 Q N -0.311 119.494 119.800 0.008 0.000 2.182 253 Q HA 0.380 4.730 4.340 0.017 0.000 0.270 253 Q C 0.888 176.874 176.000 -0.024 0.000 0.861 253 Q CA 0.171 55.968 55.803 -0.010 0.000 1.098 253 Q CB 0.322 29.059 28.738 -0.002 0.000 1.188 253 Q HN 0.635 nan 8.270 nan 0.000 0.464 254 G N -0.017 108.761 108.800 -0.037 0.000 2.159 254 G HA2 -0.253 3.717 3.960 0.017 0.000 0.256 254 G HA3 -0.253 3.717 3.960 0.017 0.000 0.256 254 G C 0.541 175.460 174.900 0.032 0.000 0.977 254 G CA -0.072 44.979 45.100 -0.082 0.000 0.652 254 G HN 0.568 nan 8.290 nan 0.000 0.531 255 G N -0.508 108.339 108.800 0.078 0.000 2.594 255 G HA2 0.715 4.685 3.960 0.017 0.000 0.243 255 G HA3 0.715 4.685 3.960 0.017 0.000 0.243 255 G C 0.516 175.537 174.900 0.202 0.000 1.229 255 G CA 0.521 45.687 45.100 0.110 0.000 0.843 255 G HN 1.827 nan 8.290 nan 0.000 0.578 256 G N -0.725 108.152 108.800 0.128 0.000 2.158 256 G HA2 0.403 4.373 3.960 0.017 0.000 0.238 256 G HA3 0.403 4.373 3.960 0.017 0.000 0.238 256 G C -0.651 174.215 174.900 -0.057 0.000 1.723 256 G CA -0.692 44.430 45.100 0.037 0.000 0.911 256 G HN 0.711 nan 8.290 nan 0.000 0.741 257 T N 3.905 118.376 114.554 -0.137 0.000 2.749 257 T HA 0.415 4.775 4.350 0.017 0.000 0.295 257 T C 1.105 175.697 174.700 -0.180 0.000 0.936 257 T CA -0.409 61.581 62.100 -0.183 0.000 1.060 257 T CB 0.661 69.347 68.868 -0.303 0.000 0.904 257 T HN 0.404 nan 8.240 nan 0.000 0.500 258 I N 4.777 125.260 120.570 -0.145 0.000 2.517 258 I HA 0.041 4.221 4.170 0.017 0.000 0.285 258 I C 1.082 177.134 176.117 -0.108 0.000 1.106 258 I CA -0.139 61.079 61.300 -0.137 0.000 1.402 258 I CB 0.455 38.410 38.000 -0.074 0.000 1.399 258 I HN 0.590 nan 8.210 nan 0.000 0.535 259 L N 5.167 126.325 121.223 -0.108 0.000 2.298 259 L HA 0.268 4.618 4.340 0.017 0.000 0.209 259 L C 0.207 177.037 176.870 -0.067 0.000 1.084 259 L CA 1.313 56.111 54.840 -0.071 0.000 0.816 259 L CB 0.150 42.181 42.059 -0.047 0.000 0.967 259 L HN 0.668 nan 8.230 nan 0.000 0.460 260 D N -1.431 118.924 120.400 -0.075 0.000 2.937 260 D HA 0.148 4.798 4.640 0.017 0.000 0.215 260 D C -0.489 175.790 176.300 -0.035 0.000 1.274 260 D CA -0.134 53.832 54.000 -0.057 0.000 0.869 260 D CB 1.408 42.159 40.800 -0.083 0.000 1.675 260 D HN 0.130 nan 8.370 nan 0.000 0.538 261 E N 1.874 122.074 120.200 -0.000 0.000 2.562 261 E HA 0.416 4.776 4.350 0.017 0.000 0.214 261 E C 0.706 177.344 176.600 0.064 0.000 0.979 261 E CA 0.280 56.700 56.400 0.033 0.000 1.002 261 E CB 0.206 29.924 29.700 0.031 0.000 1.048 261 E HN 0.757 nan 8.360 nan 0.000 0.488 262 G N 0.892 109.729 108.800 0.061 0.000 2.760 262 G HA2 -0.273 3.697 3.960 0.017 0.000 0.246 262 G HA3 -0.273 3.697 3.960 0.017 0.000 0.246 262 G C -0.456 174.502 174.900 0.097 0.000 1.359 262 G CA -0.188 44.974 45.100 0.104 0.000 0.861 262 G HN 0.498 nan 8.290 nan 0.000 0.541 263 N N -2.406 116.365 118.700 0.119 0.000 3.439 263 N HA 0.502 5.252 4.740 0.017 0.000 0.313 263 N C 0.178 175.727 175.510 0.064 0.000 1.598 263 N CA 0.053 53.151 53.050 0.080 0.000 0.830 263 N CB 0.301 38.833 38.487 0.075 0.000 1.849 263 N HN 0.318 nan 8.380 nan 0.000 0.598 264 D N -1.210 119.205 120.400 0.024 0.000 2.347 264 D HA -0.042 4.608 4.640 0.017 0.000 0.215 264 D C 0.909 177.176 176.300 -0.055 0.000 0.976 264 D CA 0.545 54.543 54.000 -0.004 0.000 0.884 264 D CB 0.376 41.167 40.800 -0.014 0.000 0.915 264 D HN 0.358 nan 8.370 nan 0.000 0.526 265 R N -0.576 119.864 120.500 -0.100 0.000 2.164 265 R HA 0.019 4.369 4.340 0.017 0.000 0.198 265 R C -0.253 175.787 176.300 -0.433 0.000 1.028 265 R CA 0.270 56.185 56.100 -0.307 0.000 1.083 265 R CB 0.343 30.413 30.300 -0.384 0.000 1.026 265 R HN 0.028 nan 8.270 nan 0.000 0.514 266 W N 1.660 122.977 121.300 0.028 0.000 2.338 266 W HA 0.487 5.157 4.660 0.016 0.000 0.315 266 W C -0.635 175.922 176.519 0.063 0.000 1.005 266 W CA -0.707 56.656 57.345 0.031 0.000 1.380 266 W CB 0.873 30.330 29.460 -0.005 0.000 1.235 266 W HN -0.128 nan 8.180 nan 0.000 0.409 267 I N 2.902 123.677 120.570 0.341 0.000 2.532 267 I HA 0.369 4.549 4.170 0.017 0.000 0.292 267 I C 1.354 177.715 176.117 0.406 0.000 1.014 267 I CA -0.480 60.998 61.300 0.297 0.000 1.340 267 I CB 0.950 39.092 38.000 0.237 0.000 1.422 267 I HN 0.677 nan 8.210 nan 0.000 0.528 268 G N 6.053 115.049 108.800 0.326 0.000 2.306 268 G HA2 -0.181 3.789 3.960 0.017 0.000 0.274 268 G HA3 -0.181 3.789 3.960 0.017 0.000 0.274 268 G C -2.423 172.725 174.900 0.414 0.000 0.890 268 G CA -0.796 44.546 45.100 0.403 0.000 1.298 268 G HN 0.432 nan 8.290 nan 0.000 0.445 269 P HA 0.466 nan 4.420 nan 0.000 0.271 269 P C 0.633 177.802 177.300 -0.219 0.000 1.220 269 P CA 0.838 63.897 63.100 -0.070 0.000 0.768 269 P CB 1.674 33.309 31.700 -0.108 0.000 0.848 270 G N 1.156 109.625 108.800 -0.552 0.000 2.645 270 G HA2 0.415 4.385 3.960 0.017 0.000 0.292 270 G HA3 0.415 4.385 3.960 0.017 0.000 0.292 270 G C -1.395 173.063 174.900 -0.736 0.000 1.415 270 G CA -0.810 43.770 45.100 -0.866 0.000 0.785 270 G HN 0.501 nan 8.290 nan 0.000 0.483 271 H N -1.692 116.981 119.070 -0.660 0.000 2.702 271 H HA -0.179 4.386 4.556 0.016 0.000 0.328 271 H C 1.001 176.148 175.328 -0.303 0.000 1.111 271 H CA 0.617 56.473 56.048 -0.320 0.000 1.109 271 H CB -1.720 27.935 29.762 -0.178 0.000 1.606 271 H HN 0.922 nan 8.280 nan 0.000 0.399 272 C N -0.383 118.749 119.300 -0.280 0.000 2.362 272 C HA 0.950 5.421 4.460 0.017 0.000 0.363 272 C C 0.785 175.450 174.990 -0.542 0.000 1.220 272 C CA -0.111 58.671 59.018 -0.394 0.000 2.379 272 C CB 1.371 28.840 27.740 -0.453 0.000 2.351 272 C HN 0.971 nan 8.230 nan 0.000 0.582 273 A N 0.999 123.292 122.820 -0.879 0.000 2.486 273 A HA 0.779 5.109 4.320 0.017 0.000 0.300 273 A C -1.226 175.356 177.584 -1.670 0.000 1.048 273 A CA -0.429 50.587 52.037 -1.701 0.000 0.696 273 A CB 1.401 19.874 19.000 -0.879 0.000 1.278 273 A HN 1.333 nan 8.150 nan 0.000 0.405 274 V N 2.167 120.829 119.914 -2.086 0.000 2.531 274 V HA 0.608 4.738 4.120 0.017 0.000 0.301 274 V C -1.390 174.029 176.094 -1.124 0.000 1.034 274 V CA -0.398 61.121 62.300 -1.302 0.000 0.865 274 V CB 1.195 32.426 31.823 -0.987 0.000 0.995 274 V HN 0.798 nan 8.190 nan 0.000 0.424 275 Y N 3.556 123.538 120.300 -0.531 0.000 2.536 275 Y HA 0.798 5.358 4.550 0.017 0.000 0.347 275 Y C -0.527 175.141 175.900 -0.386 0.000 1.000 275 Y CA -1.198 56.742 58.100 -0.266 0.000 1.051 275 Y CB 1.934 40.205 38.460 -0.315 0.000 1.259 275 Y HN 0.501 nan 8.280 nan 0.000 0.468 276 F N 0.025 120.152 119.950 0.294 0.000 2.598 276 F HA 0.701 5.237 4.527 0.016 0.000 0.327 276 F C -0.063 175.780 175.800 0.073 0.000 1.057 276 F CA -0.982 57.125 58.000 0.179 0.000 0.957 276 F CB 2.320 41.355 39.000 0.058 0.000 1.278 276 F HN 0.274 nan 8.300 nan 0.000 0.484 277 S N 0.928 116.631 115.700 0.005 0.000 2.536 277 S HA 0.531 5.011 4.470 0.017 0.000 0.246 277 S C -0.053 174.421 174.600 -0.209 0.000 1.077 277 S CA 0.081 58.136 58.200 -0.240 0.000 1.091 277 S CB 0.127 62.815 63.200 -0.854 0.000 1.148 277 S HN 1.508 nan 8.310 nan 0.000 0.447 278 G N 3.088 111.836 108.800 -0.086 0.000 2.561 278 G HA2 -0.275 3.695 3.960 0.017 0.000 0.289 278 G HA3 -0.275 3.695 3.960 0.017 0.000 0.289 278 G C 0.902 175.762 174.900 -0.066 0.000 1.169 278 G CA 0.403 45.456 45.100 -0.078 0.000 0.980 278 G HN 1.548 nan 8.290 nan 0.000 0.550 279 V N 2.026 121.894 119.914 -0.078 0.000 3.608 279 V HA 0.446 4.576 4.120 0.017 0.000 0.269 279 V C 1.591 177.603 176.094 -0.136 0.000 1.245 279 V CA 1.813 64.091 62.300 -0.036 0.000 1.138 279 V CB -0.524 31.324 31.823 0.041 0.000 0.841 279 V HN 1.625 nan 8.190 nan 0.000 0.451 280 S N 0.528 115.995 115.700 -0.388 0.000 2.693 280 S HA 0.866 5.346 4.470 0.017 0.000 0.276 280 S C -0.214 174.202 174.600 -0.306 0.000 1.192 280 S CA 0.063 57.693 58.200 -0.950 0.000 0.994 280 S CB 1.934 64.528 63.200 -1.010 0.000 1.012 280 S HN 1.133 nan 8.310 nan 0.000 0.550 281 A N 0.642 123.315 122.820 -0.246 0.000 2.612 281 A HA 0.759 5.089 4.320 0.017 0.000 0.293 281 A C -0.882 176.582 177.584 -0.199 0.000 1.075 281 A CA -0.988 51.005 52.037 -0.072 0.000 0.680 281 A CB 0.891 19.770 19.000 -0.201 0.000 1.279 281 A HN 1.502 nan 8.150 nan 0.000 0.411 282 I N -1.187 119.073 120.570 -0.517 0.000 2.828 282 I HA 0.836 5.016 4.170 0.017 0.000 0.302 282 I C -1.364 174.334 176.117 -0.699 0.000 1.101 282 I CA -1.145 59.722 61.300 -0.721 0.000 1.031 282 I CB 1.991 39.288 38.000 -1.172 0.000 1.231 282 I HN 0.594 nan 8.210 nan 0.000 0.427 283 L N 5.489 126.314 121.223 -0.663 0.000 2.296 283 L HA 0.706 5.056 4.340 0.017 0.000 0.286 283 L C -1.016 175.494 176.870 -0.600 0.000 1.023 283 L CA -0.311 54.142 54.840 -0.646 0.000 0.812 283 L CB 1.607 43.341 42.059 -0.542 0.000 1.223 283 L HN 0.537 nan 8.230 nan 0.000 0.421 284 V N 6.495 126.062 119.914 -0.578 0.000 2.513 284 V HA 0.701 4.831 4.120 0.017 0.000 0.299 284 V C -0.328 175.510 176.094 -0.427 0.000 1.035 284 V CA -0.550 61.478 62.300 -0.453 0.000 0.889 284 V CB 1.647 33.294 31.823 -0.293 0.000 0.988 284 V HN 1.034 nan 8.190 nan 0.000 0.440 285 N N 1.855 120.324 118.700 -0.385 0.000 3.339 285 N HA 0.297 5.047 4.740 0.017 0.000 0.275 285 N C -1.649 173.649 175.510 -0.353 0.000 1.514 285 N CA -0.755 52.071 53.050 -0.372 0.000 0.879 285 N CB 1.787 40.022 38.487 -0.421 0.000 1.557 285 N HN 0.784 nan 8.380 nan 0.000 0.524 286 H N -1.528 117.320 119.070 -0.371 0.000 2.731 286 H HA 0.884 5.450 4.556 0.016 0.000 0.368 286 H C -1.546 173.528 175.328 -0.422 0.000 1.168 286 H CA -0.914 54.861 56.048 -0.456 0.000 1.181 286 H CB 2.226 31.670 29.762 -0.530 0.000 1.743 286 H HN 0.885 nan 8.280 nan 0.000 0.547 287 A N 1.876 124.525 122.820 -0.286 0.000 2.572 287 A HA 0.465 4.795 4.320 0.017 0.000 0.295 287 A C -2.017 175.479 177.584 -0.147 0.000 1.072 287 A CA -0.844 51.090 52.037 -0.173 0.000 0.691 287 A CB 1.242 20.189 19.000 -0.088 0.000 1.291 287 A HN 0.613 nan 8.150 nan 0.000 0.404 288 Y N 1.131 121.594 120.300 0.273 0.000 2.365 288 Y HA 0.269 4.828 4.550 0.016 0.000 0.340 288 Y C 0.553 176.623 175.900 0.283 0.000 1.016 288 Y CA -0.009 58.228 58.100 0.229 0.000 1.196 288 Y CB 0.852 39.413 38.460 0.169 0.000 1.167 288 Y HN 0.635 nan 8.280 nan 0.000 0.509 289 D N 3.268 123.872 120.400 0.341 0.000 2.383 289 D HA 0.128 4.778 4.640 0.017 0.000 0.245 289 D C 0.884 177.201 176.300 0.030 0.000 1.263 289 D CA 0.210 54.307 54.000 0.162 0.000 0.936 289 D CB 0.946 41.860 40.800 0.191 0.000 1.053 289 D HN 0.755 nan 8.370 nan 0.000 0.507 290 A N 4.165 126.946 122.820 -0.065 0.000 2.125 290 A HA -0.095 4.235 4.320 0.017 0.000 0.219 290 A C 1.990 179.526 177.584 -0.080 0.000 1.156 290 A CA 0.773 52.779 52.037 -0.052 0.000 0.671 290 A CB -0.140 18.813 19.000 -0.078 0.000 0.794 290 A HN 0.694 nan 8.150 nan 0.000 0.459 291 L N -2.054 119.086 121.223 -0.139 0.000 2.607 291 L HA 0.179 4.529 4.340 0.017 0.000 0.228 291 L C 0.448 177.295 176.870 -0.039 0.000 1.123 291 L CA 0.368 55.146 54.840 -0.104 0.000 0.890 291 L CB 0.156 42.119 42.059 -0.161 0.000 1.103 291 L HN 0.150 nan 8.230 nan 0.000 0.468 292 K N 1.122 121.522 120.400 -0.000 0.000 3.146 292 K HA 0.227 4.557 4.320 0.017 0.000 0.168 292 K C -0.380 176.273 176.600 0.088 0.000 1.075 292 K CA -0.253 56.066 56.287 0.053 0.000 0.843 292 K CB 0.536 33.087 32.500 0.086 0.000 1.002 292 K HN 0.025 nan 8.250 nan 0.000 0.597 293 N N 0.522 119.262 118.700 0.067 0.000 2.714 293 N HA -0.201 4.549 4.740 0.017 0.000 0.250 293 N C 0.543 176.123 175.510 0.117 0.000 1.117 293 N CA 1.355 54.453 53.050 0.080 0.000 0.719 293 N CB -1.205 37.331 38.487 0.083 0.000 1.081 293 N HN 0.855 nan 8.380 nan 0.000 0.557 294 G N -0.113 108.767 108.800 0.134 0.000 2.249 294 G HA2 -0.346 3.624 3.960 0.017 0.000 0.273 294 G HA3 -0.346 3.624 3.960 0.017 0.000 0.273 294 G C -0.085 175.000 174.900 0.309 0.000 1.036 294 G CA 0.805 46.033 45.100 0.212 0.000 0.824 294 G HN 0.659 nan 8.290 nan 0.000 0.504 295 E N 0.645 120.996 120.200 0.251 0.000 2.360 295 E HA 0.317 4.678 4.350 0.017 0.000 0.269 295 E C -2.163 174.427 176.600 -0.017 0.000 1.022 295 E CA -1.669 54.881 56.400 0.249 0.000 0.887 295 E CB 0.713 30.639 29.700 0.377 0.000 0.990 295 E HN 0.153 nan 8.360 nan 0.000 0.426 296 P HA -0.016 nan 4.420 nan 0.000 0.262 296 P C -1.158 175.659 177.300 -0.806 0.000 1.199 296 P CA 0.378 62.996 63.100 -0.804 0.000 0.763 296 P CB 0.652 31.706 31.700 -1.076 0.000 0.790 297 T N 3.910 118.172 114.554 -0.487 0.000 2.861 297 T HA 0.354 4.714 4.350 0.017 0.000 0.287 297 T C -0.275 174.169 174.700 -0.425 0.000 1.003 297 T CA -0.675 61.202 62.100 -0.372 0.000 0.977 297 T CB 0.907 69.714 68.868 -0.101 0.000 0.996 297 T HN 0.150 nan 8.240 nan 0.000 0.448 298 L N 3.216 124.189 121.223 -0.416 0.000 2.490 298 L HA 0.257 4.607 4.340 0.017 0.000 0.274 298 L C -0.201 176.390 176.870 -0.464 0.000 1.201 298 L CA 0.921 55.502 54.840 -0.433 0.000 0.869 298 L CB 0.078 41.855 42.059 -0.470 0.000 1.123 298 L HN 0.606 nan 8.230 nan 0.000 0.484 299 Q N 5.907 125.428 119.800 -0.464 0.000 2.331 299 Q HA 0.605 4.955 4.340 0.017 0.000 0.272 299 Q C -1.450 174.289 176.000 -0.434 0.000 1.062 299 Q CA -0.559 54.949 55.803 -0.492 0.000 0.806 299 Q CB 2.559 30.958 28.738 -0.565 0.000 1.312 299 Q HN 0.639 nan 8.270 nan 0.000 0.431 300 I N 2.316 122.644 120.570 -0.403 0.000 2.512 300 I HA 0.508 4.688 4.170 0.017 0.000 0.287 300 I C -0.812 174.947 176.117 -0.596 0.000 1.069 300 I CA -0.519 60.448 61.300 -0.555 0.000 1.056 300 I CB 1.900 39.544 38.000 -0.593 0.000 1.229 300 I HN 0.377 nan 8.210 nan 0.000 0.429 301 R N 6.208 126.311 120.500 -0.661 0.000 2.725 301 R HA 0.507 4.857 4.340 0.017 0.000 0.277 301 R C -2.806 173.168 176.300 -0.542 0.000 0.987 301 R CA -1.772 54.028 56.100 -0.499 0.000 0.901 301 R CB 2.527 32.646 30.300 -0.301 0.000 1.207 301 R HN 0.271 nan 8.270 nan 0.000 0.463 302 P HA 0.037 nan 4.420 nan 0.000 0.271 302 P C -1.115 176.017 177.300 -0.280 0.000 1.216 302 P CA -0.292 62.687 63.100 -0.201 0.000 0.776 302 P CB 0.927 32.679 31.700 0.086 0.000 0.881 303 L N 4.580 125.599 121.223 -0.341 0.000 2.325 303 L HA 0.451 4.801 4.340 0.017 0.000 0.281 303 L C -0.924 175.598 176.870 -0.580 0.000 1.004 303 L CA -0.840 53.724 54.840 -0.460 0.000 0.823 303 L CB 0.681 42.431 42.059 -0.514 0.000 1.236 303 L HN 0.219 nan 8.230 nan 0.000 0.415 304 Y N 2.846 122.711 120.300 -0.724 0.000 2.545 304 Y HA 0.632 5.192 4.550 0.017 0.000 0.324 304 Y C -0.943 174.311 175.900 -1.077 0.000 1.220 304 Y CA 0.002 57.634 58.100 -0.779 0.000 1.290 304 Y CB 1.309 39.071 38.460 -1.164 0.000 1.355 304 Y HN 0.501 nan 8.280 nan 0.000 0.516 305 W N 1.025 122.272 121.300 -0.089 0.000 2.900 305 W HA 0.323 4.993 4.660 0.016 0.000 0.336 305 W C -0.947 175.801 176.519 0.381 0.000 1.064 305 W CA -1.027 56.399 57.345 0.135 0.000 1.237 305 W CB 0.912 30.434 29.460 0.105 0.000 1.391 305 W HN 0.470 nan 8.180 nan 0.000 0.468 306 D N 0.082 120.888 120.400 0.677 0.000 2.414 306 D HA 0.038 4.688 4.640 0.017 0.000 0.259 306 D C 0.857 177.369 176.300 0.353 0.000 1.269 306 D CA -0.004 54.295 54.000 0.498 0.000 1.028 306 D CB 0.790 41.785 40.800 0.325 0.000 1.093 306 D HN 0.354 nan 8.370 nan 0.000 0.545 307 D N -0.798 119.751 120.400 0.247 0.000 2.264 307 D HA -0.114 4.536 4.640 0.017 0.000 0.208 307 D C 1.074 177.489 176.300 0.192 0.000 0.966 307 D CA 0.998 55.114 54.000 0.193 0.000 0.864 307 D CB 0.023 40.906 40.800 0.138 0.000 0.933 307 D HN 0.451 nan 8.370 nan 0.000 0.499 308 E N -0.527 119.816 120.200 0.238 0.000 2.478 308 E HA 0.199 4.559 4.350 0.017 0.000 0.194 308 E C 1.474 178.169 176.600 0.158 0.000 1.045 308 E CA 0.478 57.023 56.400 0.242 0.000 0.868 308 E CB 0.260 30.188 29.700 0.380 0.000 0.885 308 E HN 0.282 nan 8.360 nan 0.000 0.505 309 G N -0.266 108.662 108.800 0.214 0.000 2.176 309 G HA2 -0.239 3.731 3.960 0.017 0.000 0.232 309 G HA3 -0.239 3.731 3.960 0.017 0.000 0.232 309 G C -0.339 174.702 174.900 0.235 0.000 0.986 309 G CA -0.276 44.928 45.100 0.173 0.000 0.643 309 G HN 0.170 nan 8.290 nan 0.000 0.522 310 W N 2.670 124.163 121.300 0.323 0.000 2.272 310 W HA 0.544 5.214 4.660 0.016 0.000 0.318 310 W C -1.397 175.218 176.519 0.160 0.000 1.255 310 W CA -1.847 55.653 57.345 0.258 0.000 1.200 310 W CB 0.791 30.339 29.460 0.147 0.000 1.170 310 W HN -0.009 nan 8.180 nan 0.000 0.549 311 P HA 0.186 nan 4.420 nan 0.000 0.277 311 P C -1.463 175.751 177.300 -0.143 0.000 1.240 311 P CA -0.051 62.679 63.100 -0.618 0.000 0.798 311 P CB 1.151 32.112 31.700 -1.230 0.000 0.979 312 Y N -1.051 119.068 120.300 -0.301 0.000 2.558 312 Y HA 0.574 5.134 4.550 0.017 0.000 0.333 312 Y C -1.686 174.147 175.900 -0.112 0.000 1.125 312 Y CA -1.443 56.570 58.100 -0.146 0.000 1.039 312 Y CB 0.466 38.884 38.460 -0.070 0.000 1.331 312 Y HN 0.098 nan 8.280 nan 0.000 0.456 313 L N 3.747 124.992 121.223 0.038 0.000 2.334 313 L HA 0.579 4.929 4.340 0.017 0.000 0.277 313 L C 0.626 177.570 176.870 0.124 0.000 1.075 313 L CA -0.774 54.065 54.840 -0.002 0.000 0.804 313 L CB 1.653 43.682 42.059 -0.050 0.000 1.174 313 L HN 0.932 nan 8.230 nan 0.000 0.438 314 S N 1.725 117.486 115.700 0.100 0.000 2.624 314 S HA 0.548 5.028 4.470 0.017 0.000 0.263 314 S C -0.034 174.582 174.600 0.027 0.000 1.287 314 S CA -0.799 57.423 58.200 0.037 0.000 0.990 314 S CB 1.490 64.675 63.200 -0.024 0.000 0.950 314 S HN 0.460 nan 8.310 nan 0.000 0.561 315 V N 0.000 119.913 119.914 -0.002 0.000 2.409 315 V HA 0.000 4.130 4.120 0.017 0.000 0.244 315 V CA 0.000 62.302 62.300 0.003 0.000 1.235 315 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 315 V HN 0.000 nan 8.190 nan 0.000 0.556