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 2pk3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRALITGVAG FVGKYLANHL TEQNVEVFGT SRNNEAKLPN VEMISLDIMD DATA SEQUENCE SQRVKKVISD IKPDYIFHLA AKSSVKDSWL NKKGTFSTNV FGTLHVLDAV DATA SEQUENCE RDSNLDCRIL TIGSSEEYGM ILPEESPVSE ENQLRPMSPY GVSKASVGML DATA SEQUENCE ARQYVKAYGM DIIHTRTFNH IGPGQSLGFV TQDFAKQIVD IEMEKQEPII DATA SEQUENCE KVGNLEAVRD FTDVRDIVQA YWLLSQYGKT GDVYNVCSGI GTRIQDVLDL DATA SEQUENCE LLAMANVKID TELNPLQLRP SEVPTLIGSN KRLKDSTGWK PRIPLEKSLF DATA SEQUENCE EILQSYRQA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.476 176.300 0.293 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.858 32.600 0.430 0.000 1.302 2 R N 1.124 121.790 120.500 0.276 0.000 2.312 2 R HA 0.826 5.163 4.340 -0.005 0.000 0.311 2 R C -0.243 176.297 176.300 0.400 0.000 1.004 2 R CA -0.399 55.902 56.100 0.334 0.000 0.902 2 R CB 1.650 32.106 30.300 0.260 0.000 1.073 2 R HN 0.735 nan 8.270 nan 0.000 0.457 3 A N 3.395 126.491 122.820 0.460 0.000 2.342 3 A HA 0.523 4.839 4.320 -0.005 0.000 0.323 3 A C -1.340 176.514 177.584 0.450 0.000 1.125 3 A CA -0.696 51.642 52.037 0.502 0.000 0.785 3 A CB 1.283 20.619 19.000 0.560 0.000 1.221 3 A HN 0.547 nan 8.150 nan 0.000 0.463 4 L N 3.098 124.544 121.223 0.371 0.000 2.313 4 L HA 0.696 5.033 4.340 -0.005 0.000 0.283 4 L C -1.105 175.963 176.870 0.329 0.000 1.013 4 L CA -0.221 54.802 54.840 0.305 0.000 0.816 4 L CB 0.905 43.061 42.059 0.162 0.000 1.236 4 L HN 0.569 nan 8.230 nan 0.000 0.419 5 I N 4.602 125.344 120.570 0.287 0.000 2.355 5 I HA 0.322 4.489 4.170 -0.005 0.000 0.288 5 I C 0.306 176.542 176.117 0.198 0.000 0.999 5 I CA -0.543 60.913 61.300 0.261 0.000 1.163 5 I CB 1.723 39.829 38.000 0.177 0.000 1.316 5 I HN 0.706 nan 8.210 nan 0.000 0.454 6 T N 1.612 116.291 114.554 0.208 0.000 2.904 6 T HA 0.472 4.819 4.350 -0.005 0.000 0.290 6 T C 1.026 175.798 174.700 0.119 0.000 1.018 6 T CA 0.090 62.299 62.100 0.181 0.000 1.075 6 T CB 1.523 70.560 68.868 0.282 0.000 0.986 6 T HN 1.046 nan 8.240 nan 0.000 0.523 7 G N 1.113 109.971 108.800 0.097 0.000 2.273 7 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.280 7 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.280 7 G C 0.642 175.586 174.900 0.074 0.000 1.047 7 G CA 0.174 45.317 45.100 0.072 0.000 0.869 7 G HN 1.145 nan 8.290 nan 0.000 0.502 8 V N -0.532 119.428 119.914 0.078 0.000 2.759 8 V HA 0.186 4.303 4.120 -0.005 0.000 0.256 8 V C 2.622 178.746 176.094 0.050 0.000 1.080 8 V CA 2.767 65.105 62.300 0.063 0.000 1.101 8 V CB -0.150 31.711 31.823 0.064 0.000 0.698 8 V HN 1.194 nan 8.190 nan 0.000 0.477 9 A N -0.525 122.329 122.820 0.057 0.000 2.251 9 A HA 0.447 4.764 4.320 -0.005 0.000 0.209 9 A C 1.353 178.985 177.584 0.080 0.000 1.187 9 A CA 0.614 52.683 52.037 0.054 0.000 0.823 9 A CB -0.664 18.366 19.000 0.050 0.000 0.846 9 A HN 0.597 nan 8.150 nan 0.000 0.486 10 G N -1.881 106.978 108.800 0.098 0.000 2.588 10 G HA2 0.308 4.264 3.960 -0.005 0.000 0.278 10 G HA3 0.308 4.264 3.960 -0.005 0.000 0.278 10 G C 0.651 175.677 174.900 0.210 0.000 1.307 10 G CA -0.062 45.126 45.100 0.146 0.000 1.016 10 G HN 0.178 nan 8.290 nan 0.000 0.503 11 F N -0.007 119.993 119.950 0.083 0.000 2.046 11 F HA -0.150 4.374 4.527 -0.006 0.000 0.297 11 F C 2.593 178.514 175.800 0.200 0.000 1.123 11 F CA 1.983 60.059 58.000 0.126 0.000 1.199 11 F CB -0.650 38.393 39.000 0.072 0.000 0.972 11 F HN 0.039 nan 8.300 nan 0.000 0.474 12 V N 0.662 120.502 119.914 -0.123 0.000 2.427 12 V HA -0.160 3.957 4.120 -0.005 0.000 0.248 12 V C 2.807 178.865 176.094 -0.060 0.000 1.051 12 V CA 1.735 63.878 62.300 -0.262 0.000 1.048 12 V CB -1.712 29.997 31.823 -0.190 0.000 0.666 12 V HN 0.566 nan 8.190 nan 0.000 0.456 13 G N 0.111 108.919 108.800 0.014 0.000 2.446 13 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.217 13 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.217 13 G C 1.651 176.551 174.900 0.001 0.000 1.168 13 G CA 0.999 46.113 45.100 0.023 0.000 0.771 13 G HN 0.480 nan 8.290 nan 0.000 0.551 14 K N -0.641 119.758 120.400 -0.001 0.000 2.063 14 K HA -0.101 4.216 4.320 -0.005 0.000 0.208 14 K C 2.263 178.780 176.600 -0.138 0.000 1.048 14 K CA 1.369 57.608 56.287 -0.081 0.000 0.928 14 K CB -0.324 32.105 32.500 -0.118 0.000 0.713 14 K HN 0.440 nan 8.250 nan 0.000 0.442 15 Y N 0.676 120.902 120.300 -0.124 0.000 2.200 15 Y HA -0.186 4.361 4.550 -0.005 0.000 0.290 15 Y C 2.193 178.012 175.900 -0.135 0.000 1.137 15 Y CA 0.748 58.762 58.100 -0.143 0.000 1.163 15 Y CB -0.258 38.065 38.460 -0.229 0.000 0.988 15 Y HN -0.003 nan 8.280 nan 0.000 0.518 16 L N 0.126 121.351 121.223 0.004 0.000 2.017 16 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 16 L C 2.398 179.209 176.870 -0.099 0.000 1.073 16 L CA 1.961 56.753 54.840 -0.079 0.000 0.745 16 L CB -1.173 40.811 42.059 -0.124 0.000 0.894 16 L HN 0.146 nan 8.230 nan 0.000 0.432 17 A N -0.300 122.470 122.820 -0.084 0.000 1.873 17 A HA -0.323 3.994 4.320 -0.005 0.000 0.218 17 A C 2.305 179.824 177.584 -0.109 0.000 1.193 17 A CA 2.144 54.125 52.037 -0.093 0.000 0.629 17 A CB -1.183 17.776 19.000 -0.068 0.000 0.826 17 A HN 0.707 nan 8.150 nan 0.000 0.447 18 N N -1.226 117.419 118.700 -0.093 0.000 2.069 18 N HA -0.280 4.457 4.740 -0.005 0.000 0.191 18 N C 1.815 177.269 175.510 -0.093 0.000 1.031 18 N CA 2.054 55.047 53.050 -0.094 0.000 0.852 18 N CB -0.373 38.059 38.487 -0.092 0.000 1.018 18 N HN 0.682 nan 8.380 nan 0.000 0.423 19 H N 0.815 119.788 119.070 -0.161 0.000 2.319 19 H HA 0.022 4.574 4.556 -0.006 0.000 0.299 19 H C 2.284 177.401 175.328 -0.353 0.000 1.092 19 H CA 1.712 57.633 56.048 -0.212 0.000 1.302 19 H CB -0.309 29.346 29.762 -0.180 0.000 1.373 19 H HN 0.176 nan 8.280 nan 0.000 0.497 20 L N -0.300 120.705 121.223 -0.363 0.000 2.046 20 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 20 L C 2.704 179.315 176.870 -0.432 0.000 1.077 20 L CA 1.700 56.225 54.840 -0.524 0.000 0.747 20 L CB -0.902 40.950 42.059 -0.346 0.000 0.896 20 L HN 0.519 nan 8.230 nan 0.000 0.432 21 T N -3.324 111.060 114.554 -0.283 0.000 2.803 21 T HA -0.170 4.177 4.350 -0.005 0.000 0.269 21 T C 1.596 176.151 174.700 -0.241 0.000 1.052 21 T CA 0.982 62.950 62.100 -0.220 0.000 1.136 21 T CB -0.252 68.520 68.868 -0.161 0.000 0.864 21 T HN 0.276 nan 8.240 nan 0.000 0.467 22 E N 1.097 121.117 120.200 -0.300 0.000 2.347 22 E HA -0.028 4.318 4.350 -0.005 0.000 0.196 22 E C 1.692 178.082 176.600 -0.349 0.000 1.008 22 E CA 0.542 56.768 56.400 -0.290 0.000 0.852 22 E CB -0.072 29.457 29.700 -0.284 0.000 0.783 22 E HN 0.634 nan 8.360 nan 0.000 0.505 23 Q N 0.447 119.948 119.800 -0.498 0.000 2.246 23 Q HA 0.077 4.414 4.340 -0.005 0.000 0.202 23 Q C -0.188 175.644 176.000 -0.281 0.000 0.883 23 Q CA -0.227 55.282 55.803 -0.491 0.000 0.952 23 Q CB -0.026 28.103 28.738 -1.014 0.000 1.078 23 Q HN 0.093 nan 8.270 nan 0.000 0.493 24 N N -0.524 118.049 118.700 -0.211 0.000 2.725 24 N HA -0.138 4.599 4.740 -0.005 0.000 0.249 24 N C -0.867 174.598 175.510 -0.075 0.000 1.103 24 N CA 0.462 53.444 53.050 -0.113 0.000 0.707 24 N CB -1.832 36.621 38.487 -0.056 0.000 1.043 24 N HN 0.076 nan 8.380 nan 0.000 0.553 25 V N 0.463 120.301 119.914 -0.127 0.000 2.509 25 V HA 0.144 4.261 4.120 -0.005 0.000 0.284 25 V C 0.989 177.070 176.094 -0.020 0.000 1.047 25 V CA -0.688 61.594 62.300 -0.030 0.000 0.952 25 V CB 1.829 33.605 31.823 -0.079 0.000 0.988 25 V HN 0.173 nan 8.190 nan 0.000 0.469 26 E N 3.632 123.863 120.200 0.051 0.000 2.217 26 E HA 0.311 4.658 4.350 -0.005 0.000 0.279 26 E C -1.209 175.396 176.600 0.009 0.000 1.068 26 E CA -0.305 56.094 56.400 -0.001 0.000 0.882 26 E CB 1.118 30.858 29.700 0.066 0.000 1.039 26 E HN 0.492 nan 8.360 nan 0.000 0.418 27 V N 6.372 126.196 119.914 -0.150 0.000 2.398 27 V HA 0.358 4.475 4.120 -0.005 0.000 0.286 27 V C -0.571 175.371 176.094 -0.254 0.000 1.026 27 V CA -0.485 61.773 62.300 -0.070 0.000 0.868 27 V CB 0.711 32.492 31.823 -0.070 0.000 0.982 27 V HN 0.540 nan 8.190 nan 0.000 0.443 28 F N 2.300 122.288 119.950 0.063 0.000 2.508 28 F HA 0.826 5.350 4.527 -0.004 0.000 0.325 28 F C 0.717 176.556 175.800 0.066 0.000 1.090 28 F CA -0.469 57.565 58.000 0.056 0.000 0.945 28 F CB 2.332 41.369 39.000 0.062 0.000 1.156 28 F HN 0.579 nan 8.300 nan 0.000 0.463 29 G N 0.401 109.326 108.800 0.207 0.000 2.638 29 G HA2 0.583 4.540 3.960 -0.005 0.000 0.302 29 G HA3 0.583 4.540 3.960 -0.005 0.000 0.302 29 G C -1.349 173.631 174.900 0.132 0.000 1.365 29 G CA -0.875 44.313 45.100 0.147 0.000 0.987 29 G HN 0.645 nan 8.290 nan 0.000 0.495 30 T N -1.395 113.233 114.554 0.123 0.000 2.856 30 T HA 0.830 5.177 4.350 -0.005 0.000 0.283 30 T C 0.047 174.800 174.700 0.090 0.000 1.008 30 T CA -0.314 61.849 62.100 0.105 0.000 0.997 30 T CB 1.741 70.674 68.868 0.109 0.000 0.992 30 T HN 1.554 nan 8.240 nan 0.000 0.454 31 S N 1.824 117.570 115.700 0.077 0.000 2.596 31 S HA 0.489 4.956 4.470 -0.005 0.000 0.270 31 S C 0.370 175.008 174.600 0.063 0.000 1.155 31 S CA -1.284 56.957 58.200 0.069 0.000 0.827 31 S CB 1.787 65.023 63.200 0.060 0.000 1.130 31 S HN 0.760 nan 8.310 nan 0.000 0.467 32 R N 0.292 120.829 120.500 0.061 0.000 2.246 32 R HA 0.173 4.509 4.340 -0.005 0.000 0.199 32 R C -0.377 175.952 176.300 0.047 0.000 0.984 32 R CA 0.385 56.518 56.100 0.056 0.000 1.015 32 R CB -0.379 29.956 30.300 0.058 0.000 0.930 32 R HN 0.602 nan 8.270 nan 0.000 0.475 33 N N 1.412 120.139 118.700 0.046 0.000 2.419 33 N HA 0.041 4.778 4.740 -0.005 0.000 0.264 33 N C 0.193 175.724 175.510 0.035 0.000 1.031 33 N CA -0.240 52.833 53.050 0.038 0.000 0.951 33 N CB 0.918 39.427 38.487 0.037 0.000 1.101 33 N HN -0.073 nan 8.380 nan 0.000 0.488 34 N N 1.811 120.529 118.700 0.031 0.000 2.461 34 N HA -0.070 4.667 4.740 -0.005 0.000 0.188 34 N C 0.185 175.708 175.510 0.022 0.000 1.134 34 N CA 0.396 53.463 53.050 0.028 0.000 0.878 34 N CB 0.312 38.814 38.487 0.026 0.000 0.972 34 N HN 0.764 nan 8.380 nan 0.000 0.456 35 E N -0.732 119.480 120.200 0.021 0.000 2.651 35 E HA 0.550 4.897 4.350 -0.005 0.000 0.213 35 E C 0.699 177.308 176.600 0.014 0.000 1.028 35 E CA 0.077 56.486 56.400 0.016 0.000 1.183 35 E CB -0.152 29.557 29.700 0.015 0.000 1.188 35 E HN 0.417 nan 8.360 nan 0.000 0.444 36 A N 0.471 123.301 122.820 0.017 0.000 3.364 36 A HA 0.867 5.184 4.320 -0.005 0.000 0.157 36 A C 1.145 178.731 177.584 0.004 0.000 1.964 36 A CA 0.908 52.953 52.037 0.014 0.000 1.162 36 A CB -0.176 18.836 19.000 0.021 0.000 1.836 36 A HN 1.692 nan 8.150 nan 0.000 0.802 37 K N -1.916 118.483 120.400 -0.001 0.000 4.030 37 K HA 0.417 4.734 4.320 -0.005 0.000 0.987 37 K C -1.407 175.179 176.600 -0.024 0.000 0.877 37 K CA 0.397 56.677 56.287 -0.011 0.000 0.870 37 K CB -1.729 30.764 32.500 -0.012 0.000 2.953 37 K HN 1.234 nan 8.250 nan 0.000 0.228 38 L N 2.903 124.106 121.223 -0.033 0.000 2.431 38 L HA 0.710 5.047 4.340 -0.005 0.000 0.266 38 L C -2.100 174.734 176.870 -0.059 0.000 0.978 38 L CA -2.278 52.533 54.840 -0.048 0.000 0.822 38 L CB 2.668 44.698 42.059 -0.048 0.000 1.310 38 L HN 0.657 nan 8.230 nan 0.000 0.409 39 P HA 0.037 nan 4.420 nan 0.000 0.263 39 P C -0.376 176.873 177.300 -0.084 0.000 1.195 39 P CA 0.397 63.455 63.100 -0.071 0.000 0.762 39 P CB 0.273 31.930 31.700 -0.072 0.000 0.799 40 N N -0.759 117.889 118.700 -0.087 0.000 2.741 40 N HA -0.125 4.612 4.740 -0.005 0.000 0.251 40 N C -0.717 174.711 175.510 -0.135 0.000 1.112 40 N CA 0.498 53.483 53.050 -0.108 0.000 0.750 40 N CB -1.284 37.139 38.487 -0.107 0.000 1.119 40 N HN 0.183 nan 8.380 nan 0.000 0.561 41 V N 0.521 120.362 119.914 -0.122 0.000 2.495 41 V HA 0.265 4.382 4.120 -0.005 0.000 0.298 41 V C 0.360 176.369 176.094 -0.141 0.000 1.031 41 V CA -0.693 61.526 62.300 -0.136 0.000 0.871 41 V CB 1.852 33.629 31.823 -0.077 0.000 0.988 41 V HN 0.144 nan 8.190 nan 0.000 0.432 42 E N 5.046 125.107 120.200 -0.232 0.000 2.129 42 E HA 0.275 4.622 4.350 -0.005 0.000 0.283 42 E C -0.453 176.151 176.600 0.007 0.000 1.080 42 E CA -0.506 55.805 56.400 -0.148 0.000 0.867 42 E CB 0.520 30.045 29.700 -0.291 0.000 1.056 42 E HN 0.470 nan 8.360 nan 0.000 0.404 43 M N 4.853 124.468 119.600 0.025 0.000 2.216 43 M HA 0.349 4.826 4.480 -0.005 0.000 0.356 43 M C -0.403 175.945 176.300 0.081 0.000 1.205 43 M CA -0.369 54.963 55.300 0.053 0.000 1.122 43 M CB 0.624 33.242 32.600 0.030 0.000 1.571 43 M HN 0.510 nan 8.290 nan 0.000 0.464 44 I N 0.981 121.608 120.570 0.096 0.000 2.498 44 I HA 0.199 4.366 4.170 -0.005 0.000 0.290 44 I C 0.239 176.399 176.117 0.071 0.000 1.032 44 I CA -0.499 60.855 61.300 0.090 0.000 1.073 44 I CB 2.201 40.268 38.000 0.111 0.000 1.251 44 I HN 0.620 nan 8.210 nan 0.000 0.426 45 S N 6.491 122.225 115.700 0.057 0.000 2.510 45 S HA 0.587 5.054 4.470 -0.005 0.000 0.279 45 S C -0.784 173.848 174.600 0.052 0.000 1.284 45 S CA -0.122 58.108 58.200 0.051 0.000 1.059 45 S CB 0.127 63.352 63.200 0.041 0.000 0.901 45 S HN 0.435 nan 8.310 nan 0.000 0.491 46 L N 5.159 126.418 121.223 0.059 0.000 2.588 46 L HA 0.472 4.809 4.340 -0.005 0.000 0.263 46 L C -1.509 175.404 176.870 0.071 0.000 0.935 46 L CA -0.353 54.524 54.840 0.061 0.000 0.891 46 L CB 2.122 44.221 42.059 0.066 0.000 1.318 46 L HN 0.593 nan 8.230 nan 0.000 0.409 47 D N 4.094 124.534 120.400 0.068 0.000 2.313 47 D HA 0.140 4.777 4.640 -0.005 0.000 0.239 47 D C 1.107 177.471 176.300 0.107 0.000 1.142 47 D CA -0.107 53.943 54.000 0.083 0.000 0.847 47 D CB 1.394 42.237 40.800 0.073 0.000 1.082 47 D HN 0.659 nan 8.370 nan 0.000 0.480 48 I N 4.110 124.761 120.570 0.134 0.000 2.700 48 I HA -0.194 3.972 4.170 -0.005 0.000 0.261 48 I C 1.855 178.143 176.117 0.285 0.000 1.219 48 I CA 0.918 62.328 61.300 0.184 0.000 1.463 48 I CB 0.113 38.233 38.000 0.200 0.000 1.092 48 I HN 0.483 nan 8.210 nan 0.000 0.452 49 M N -0.778 118.966 119.600 0.240 0.000 2.618 49 M HA 0.052 4.529 4.480 -0.005 0.000 0.240 49 M C 0.457 176.888 176.300 0.218 0.000 1.123 49 M CA 0.475 55.967 55.300 0.320 0.000 1.060 49 M CB -1.044 31.684 32.600 0.213 0.000 1.535 49 M HN 0.088 nan 8.290 nan 0.000 0.507 50 D N 0.965 121.417 120.400 0.088 0.000 2.456 50 D HA 0.138 4.775 4.640 -0.005 0.000 0.219 50 D C 1.008 177.194 176.300 -0.190 0.000 1.126 50 D CA 0.084 54.059 54.000 -0.042 0.000 0.890 50 D CB 1.007 41.805 40.800 -0.003 0.000 1.025 50 D HN 0.215 nan 8.370 nan 0.000 0.511 51 S N 3.310 118.728 115.700 -0.471 0.000 2.368 51 S HA -0.207 4.260 4.470 -0.005 0.000 0.225 51 S C 1.560 176.005 174.600 -0.258 0.000 1.030 51 S CA 0.700 58.509 58.200 -0.652 0.000 0.999 51 S CB -0.011 62.709 63.200 -0.801 0.000 0.844 51 S HN 0.407 nan 8.310 nan 0.000 0.459 52 Q N 1.124 120.819 119.800 -0.175 0.000 2.123 52 Q HA 0.117 4.454 4.340 -0.005 0.000 0.199 52 Q C 2.421 178.378 176.000 -0.071 0.000 0.966 52 Q CA 0.987 56.729 55.803 -0.102 0.000 0.845 52 Q CB -0.339 28.352 28.738 -0.078 0.000 0.907 52 Q HN 0.643 nan 8.270 nan 0.000 0.439 53 R N -0.209 120.254 120.500 -0.061 0.000 2.092 53 R HA -0.053 4.284 4.340 -0.005 0.000 0.231 53 R C 2.367 178.652 176.300 -0.025 0.000 1.119 53 R CA 0.884 56.965 56.100 -0.031 0.000 0.970 53 R CB -0.150 30.142 30.300 -0.012 0.000 0.864 53 R HN 0.047 nan 8.270 nan 0.000 0.440 54 V N 1.545 121.440 119.914 -0.032 0.000 2.295 54 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 54 V C 2.110 178.186 176.094 -0.031 0.000 1.049 54 V CA 1.787 64.079 62.300 -0.014 0.000 1.024 54 V CB -0.374 31.456 31.823 0.012 0.000 0.648 54 V HN 0.319 nan 8.190 nan 0.000 0.447 55 K N 0.067 120.438 120.400 -0.049 0.000 2.057 55 K HA -0.233 4.084 4.320 -0.005 0.000 0.207 55 K C 2.296 178.868 176.600 -0.047 0.000 1.049 55 K CA 1.647 57.904 56.287 -0.050 0.000 0.931 55 K CB -0.251 32.214 32.500 -0.057 0.000 0.714 55 K HN 0.379 nan 8.250 nan 0.000 0.440 56 K N 1.263 121.637 120.400 -0.042 0.000 2.026 56 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 56 K C 2.036 178.612 176.600 -0.039 0.000 1.048 56 K CA 1.340 57.605 56.287 -0.037 0.000 0.929 56 K CB -0.059 32.424 32.500 -0.029 0.000 0.713 56 K HN -0.078 nan 8.250 nan 0.000 0.439 57 V N 1.726 121.621 119.914 -0.031 0.000 2.287 57 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 57 V C 2.359 178.414 176.094 -0.065 0.000 1.053 57 V CA 1.956 64.235 62.300 -0.035 0.000 1.027 57 V CB -0.332 31.487 31.823 -0.008 0.000 0.646 57 V HN 0.340 nan 8.190 nan 0.000 0.447 58 I N -0.310 120.225 120.570 -0.058 0.000 2.315 58 I HA -0.209 3.957 4.170 -0.005 0.000 0.248 58 I C 2.697 178.763 176.117 -0.085 0.000 1.117 58 I CA 1.640 62.895 61.300 -0.074 0.000 1.404 58 I CB -0.364 37.600 38.000 -0.060 0.000 1.071 58 I HN 0.316 nan 8.210 nan 0.000 0.419 59 S N 0.521 116.179 115.700 -0.071 0.000 2.368 59 S HA -0.220 4.247 4.470 -0.005 0.000 0.225 59 S C 1.726 176.279 174.600 -0.078 0.000 1.030 59 S CA 1.820 59.979 58.200 -0.068 0.000 0.999 59 S CB -0.242 62.925 63.200 -0.054 0.000 0.844 59 S HN 0.367 nan 8.310 nan 0.000 0.459 60 D N 0.998 121.348 120.400 -0.083 0.000 2.097 60 D HA 0.011 4.648 4.640 -0.005 0.000 0.197 60 D C 1.886 178.097 176.300 -0.148 0.000 0.984 60 D CA 1.208 55.154 54.000 -0.090 0.000 0.826 60 D CB -0.328 40.430 40.800 -0.070 0.000 0.973 60 D HN 0.471 nan 8.370 nan 0.000 0.460 61 I N 0.250 120.686 120.570 -0.222 0.000 2.500 61 I HA -0.112 4.055 4.170 -0.005 0.000 0.252 61 I C 0.363 176.305 176.117 -0.292 0.000 1.142 61 I CA 0.366 61.420 61.300 -0.409 0.000 1.451 61 I CB -0.113 37.539 38.000 -0.580 0.000 1.093 61 I HN -0.096 nan 8.210 nan 0.000 0.430 62 K N 0.352 120.642 120.400 -0.182 0.000 3.257 62 K HA -0.151 4.166 4.320 -0.005 0.000 0.270 62 K C -2.254 174.272 176.600 -0.124 0.000 0.984 62 K CA -0.223 55.987 56.287 -0.128 0.000 0.739 62 K CB -1.649 30.792 32.500 -0.098 0.000 1.351 62 K HN 0.323 nan 8.250 nan 0.000 0.463 63 P HA -0.009 nan 4.420 nan 0.000 0.272 63 P C -0.048 177.194 177.300 -0.097 0.000 1.223 63 P CA 0.017 63.074 63.100 -0.072 0.000 0.784 63 P CB 0.654 32.338 31.700 -0.026 0.000 0.923 64 D N -0.077 120.257 120.400 -0.111 0.000 2.249 64 D HA -0.001 4.635 4.640 -0.005 0.000 0.205 64 D C 0.024 175.936 176.300 -0.647 0.000 0.962 64 D CA 1.587 55.368 54.000 -0.366 0.000 0.860 64 D CB 0.027 40.592 40.800 -0.391 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.505 65 Y N -0.411 119.891 120.300 0.004 0.000 2.492 65 Y HA 0.476 5.023 4.550 -0.005 0.000 0.346 65 Y C -0.208 175.630 175.900 -0.103 0.000 0.997 65 Y CA -0.807 57.231 58.100 -0.104 0.000 1.025 65 Y CB 2.015 40.453 38.460 -0.036 0.000 1.263 65 Y HN -0.332 nan 8.280 nan 0.000 0.454 66 I N 3.486 123.998 120.570 -0.096 0.000 2.436 66 I HA 0.357 4.524 4.170 -0.005 0.000 0.289 66 I C -1.385 174.597 176.117 -0.224 0.000 1.010 66 I CA -0.657 60.618 61.300 -0.041 0.000 1.098 66 I CB 1.484 39.469 38.000 -0.026 0.000 1.266 66 I HN 0.437 nan 8.210 nan 0.000 0.434 67 F N 4.410 124.430 119.950 0.116 0.000 2.308 67 F HA 0.240 4.763 4.527 -0.006 0.000 0.370 67 F C 0.380 176.229 175.800 0.082 0.000 1.100 67 F CA -0.641 57.396 58.000 0.062 0.000 1.108 67 F CB 0.366 39.408 39.000 0.070 0.000 1.293 67 F HN 0.435 nan 8.300 nan 0.000 0.478 68 H N 4.795 123.893 119.070 0.046 0.000 2.908 68 H HA 0.355 4.908 4.556 -0.005 0.000 0.269 68 H C 0.132 175.471 175.328 0.019 0.000 1.303 68 H CA -0.274 55.788 56.048 0.023 0.000 1.341 68 H CB 0.369 30.113 29.762 -0.030 0.000 1.519 68 H HN 0.687 nan 8.280 nan 0.000 0.505 69 L N 3.065 124.199 121.223 -0.149 0.000 2.664 69 L HA 0.405 4.741 4.340 -0.005 0.000 0.233 69 L C 1.117 177.868 176.870 -0.198 0.000 1.113 69 L CA -0.078 54.667 54.840 -0.157 0.000 0.896 69 L CB 0.027 42.085 42.059 -0.001 0.000 1.163 69 L HN 0.526 nan 8.230 nan 0.000 0.497 70 A N 1.360 124.033 122.820 -0.245 0.000 2.524 70 A HA 0.585 4.902 4.320 -0.005 0.000 0.250 70 A C 0.341 177.829 177.584 -0.160 0.000 1.078 70 A CA 0.687 52.662 52.037 -0.104 0.000 0.761 70 A CB -0.112 18.916 19.000 0.046 0.000 1.012 70 A HN 0.366 nan 8.150 nan 0.000 0.500 71 A N 2.995 125.793 122.820 -0.038 0.000 2.544 71 A HA 0.638 4.954 4.320 -0.005 0.000 0.291 71 A C -1.220 176.406 177.584 0.069 0.000 1.055 71 A CA -0.896 51.137 52.037 -0.007 0.000 0.651 71 A CB 0.751 19.738 19.000 -0.021 0.000 1.296 71 A HN 0.535 nan 8.150 nan 0.000 0.431 72 K N 1.750 122.206 120.400 0.093 0.000 2.267 72 K HA 0.366 4.683 4.320 -0.005 0.000 0.282 72 K C 0.921 177.670 176.600 0.248 0.000 1.078 72 K CA 0.393 56.764 56.287 0.140 0.000 0.903 72 K CB 1.033 33.597 32.500 0.107 0.000 1.111 72 K HN 0.787 nan 8.250 nan 0.000 0.475 73 S N 0.154 115.993 115.700 0.231 0.000 2.535 73 S HA 0.018 4.485 4.470 -0.005 0.000 0.214 73 S C 0.881 175.525 174.600 0.073 0.000 0.980 73 S CA -0.336 58.004 58.200 0.232 0.000 0.907 73 S CB 0.312 63.644 63.200 0.220 0.000 0.790 73 S HN 0.322 nan 8.310 nan 0.000 0.510 74 S N 1.163 116.916 115.700 0.089 0.000 2.465 74 S HA 0.382 4.849 4.470 -0.005 0.000 0.279 74 S C 1.114 175.577 174.600 -0.228 0.000 1.201 74 S CA -0.653 57.507 58.200 -0.067 0.000 1.053 74 S CB 0.813 63.932 63.200 -0.134 0.000 0.953 74 S HN 0.205 nan 8.310 nan 0.000 0.488 75 V N 6.802 126.534 119.914 -0.303 0.000 2.358 75 V HA -0.110 4.007 4.120 -0.005 0.000 0.246 75 V C 2.569 178.674 176.094 0.017 0.000 1.047 75 V CA 2.016 64.201 62.300 -0.192 0.000 1.035 75 V CB -0.705 31.050 31.823 -0.113 0.000 0.658 75 V HN 0.932 nan 8.190 nan 0.000 0.452 76 K N 0.273 120.676 120.400 0.005 0.000 2.009 76 K HA -0.266 4.051 4.320 -0.005 0.000 0.210 76 K C 1.757 178.435 176.600 0.130 0.000 1.049 76 K CA 2.267 58.610 56.287 0.093 0.000 0.929 76 K CB -0.273 32.190 32.500 -0.063 0.000 0.714 76 K HN 0.409 nan 8.250 nan 0.000 0.440 77 D N 0.056 120.466 120.400 0.017 0.000 2.269 77 D HA -0.093 4.544 4.640 -0.005 0.000 0.208 77 D C 1.933 178.268 176.300 0.058 0.000 0.963 77 D CA 1.244 55.264 54.000 0.033 0.000 0.864 77 D CB -0.045 40.751 40.800 -0.008 0.000 0.936 77 D HN 0.378 nan 8.370 nan 0.000 0.505 78 S N -0.799 114.914 115.700 0.022 0.000 2.442 78 S HA -0.173 4.294 4.470 -0.005 0.000 0.236 78 S C 1.933 176.467 174.600 -0.111 0.000 1.007 78 S CA 0.375 58.546 58.200 -0.048 0.000 0.965 78 S CB -0.767 62.389 63.200 -0.073 0.000 0.773 78 S HN 0.364 nan 8.310 nan 0.000 0.504 79 W N 1.423 122.740 121.300 0.028 0.000 2.388 79 W HA 0.239 4.896 4.660 -0.005 0.000 0.294 79 W C 2.101 178.628 176.519 0.014 0.000 1.212 79 W CA 0.274 57.632 57.345 0.020 0.000 1.271 79 W CB -0.213 29.252 29.460 0.009 0.000 1.126 79 W HN 0.282 nan 8.180 nan 0.000 0.535 80 L N -0.783 120.570 121.223 0.216 0.000 2.249 80 L HA 0.038 4.375 4.340 -0.005 0.000 0.207 80 L C 0.958 177.875 176.870 0.079 0.000 1.090 80 L CA 0.663 55.580 54.840 0.128 0.000 0.802 80 L CB -0.537 41.578 42.059 0.093 0.000 0.947 80 L HN -0.172 nan 8.230 nan 0.000 0.453 81 N N 0.382 119.118 118.700 0.060 0.000 3.114 81 N HA 0.118 4.855 4.740 -0.005 0.000 0.289 81 N C 0.671 176.191 175.510 0.016 0.000 1.519 81 N CA -0.024 53.048 53.050 0.037 0.000 1.026 81 N CB 0.385 38.894 38.487 0.037 0.000 1.306 81 N HN 0.048 nan 8.380 nan 0.000 0.495 82 K N 0.326 120.728 120.400 0.004 0.000 2.031 82 K HA -0.027 4.290 4.320 -0.005 0.000 0.205 82 K C 1.231 177.824 176.600 -0.011 0.000 1.049 82 K CA 1.092 57.362 56.287 -0.029 0.000 0.939 82 K CB 0.298 32.769 32.500 -0.050 0.000 0.717 82 K HN 0.275 nan 8.250 nan 0.000 0.438 83 K N 0.246 120.638 120.400 -0.013 0.000 2.097 83 K HA -0.069 4.248 4.320 -0.005 0.000 0.205 83 K C 2.287 178.886 176.600 -0.001 0.000 1.050 83 K CA 1.266 57.544 56.287 -0.016 0.000 0.938 83 K CB -0.220 32.274 32.500 -0.010 0.000 0.718 83 K HN 0.241 nan 8.250 nan 0.000 0.442 84 G N 0.668 109.473 108.800 0.009 0.000 2.408 84 G HA2 -0.223 3.733 3.960 -0.005 0.000 0.217 84 G HA3 -0.223 3.733 3.960 -0.005 0.000 0.217 84 G C 1.460 176.356 174.900 -0.006 0.000 1.150 84 G CA 1.187 46.292 45.100 0.009 0.000 0.776 84 G HN 0.200 nan 8.290 nan 0.000 0.542 85 T N 0.588 115.147 114.554 0.008 0.000 2.708 85 T HA -0.105 4.242 4.350 -0.005 0.000 0.266 85 T C 1.943 176.606 174.700 -0.062 0.000 1.037 85 T CA 1.112 63.215 62.100 0.005 0.000 1.146 85 T CB -0.312 68.581 68.868 0.041 0.000 0.865 85 T HN 0.241 nan 8.240 nan 0.000 0.435 86 F N 2.404 122.230 119.950 -0.207 0.000 2.102 86 F HA -0.166 4.358 4.527 -0.006 0.000 0.298 86 F C 2.688 178.191 175.800 -0.494 0.000 1.105 86 F CA 1.605 59.423 58.000 -0.303 0.000 1.239 86 F CB -0.385 38.448 39.000 -0.279 0.000 0.991 86 F HN 0.212 nan 8.300 nan 0.000 0.474 87 S N -0.814 114.694 115.700 -0.319 0.000 2.343 87 S HA -0.231 4.235 4.470 -0.005 0.000 0.219 87 S C 2.003 176.367 174.600 -0.393 0.000 1.033 87 S CA 1.816 59.602 58.200 -0.691 0.000 1.014 87 S CB -1.383 61.627 63.200 -0.317 0.000 0.915 87 S HN 0.426 nan 8.310 nan 0.000 0.435 88 T N 3.121 117.575 114.554 -0.167 0.000 2.665 88 T HA -0.115 4.232 4.350 -0.005 0.000 0.268 88 T C 1.789 176.420 174.700 -0.114 0.000 1.035 88 T CA 1.875 63.931 62.100 -0.074 0.000 1.151 88 T CB -0.711 68.148 68.868 -0.015 0.000 0.862 88 T HN 0.463 nan 8.240 nan 0.000 0.438 89 N N 0.500 119.080 118.700 -0.200 0.000 2.135 89 N HA -0.005 4.732 4.740 -0.005 0.000 0.186 89 N C 2.003 177.347 175.510 -0.278 0.000 1.027 89 N CA 0.728 53.647 53.050 -0.219 0.000 0.849 89 N CB -0.737 37.583 38.487 -0.279 0.000 1.002 89 N HN 0.233 nan 8.380 nan 0.000 0.425 90 V N 0.732 120.348 119.914 -0.497 0.000 2.302 90 V HA -0.080 4.037 4.120 -0.005 0.000 0.243 90 V C 1.863 177.888 176.094 -0.115 0.000 1.036 90 V CA 1.174 63.202 62.300 -0.454 0.000 1.020 90 V CB -0.578 30.714 31.823 -0.886 0.000 0.657 90 V HN 0.062 nan 8.190 nan 0.000 0.453 91 F N 1.733 121.519 119.950 -0.274 0.000 2.206 91 F HA 0.117 4.641 4.527 -0.005 0.000 0.298 91 F C 2.483 177.892 175.800 -0.652 0.000 1.090 91 F CA 0.739 58.507 58.000 -0.387 0.000 1.323 91 F CB -1.828 37.009 39.000 -0.272 0.000 1.028 91 F HN 0.195 nan 8.300 nan 0.000 0.492 92 G N -0.227 108.463 108.800 -0.183 0.000 2.476 92 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.218 92 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.218 92 G C 1.744 176.571 174.900 -0.120 0.000 1.164 92 G CA 1.725 46.776 45.100 -0.082 0.000 0.768 92 G HN 0.323 nan 8.290 nan 0.000 0.560 93 T N 1.369 115.878 114.554 -0.075 0.000 2.708 93 T HA -0.055 4.292 4.350 -0.005 0.000 0.266 93 T C 2.432 176.961 174.700 -0.285 0.000 1.037 93 T CA 1.053 63.021 62.100 -0.220 0.000 1.146 93 T CB -0.271 68.540 68.868 -0.094 0.000 0.865 93 T HN 0.153 nan 8.240 nan 0.000 0.435 94 L N 0.121 121.210 121.223 -0.224 0.000 2.042 94 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 94 L C 2.531 179.356 176.870 -0.076 0.000 1.076 94 L CA 1.705 56.437 54.840 -0.181 0.000 0.749 94 L CB -0.720 41.297 42.059 -0.070 0.000 0.893 94 L HN 0.509 nan 8.230 nan 0.000 0.432 95 H N -1.533 117.491 119.070 -0.077 0.000 2.352 95 H HA -0.166 4.388 4.556 -0.003 0.000 0.299 95 H C 2.330 177.586 175.328 -0.120 0.000 1.097 95 H CA 1.164 57.169 56.048 -0.072 0.000 1.311 95 H CB -0.017 29.727 29.762 -0.030 0.000 1.377 95 H HN 0.094 nan 8.280 nan 0.000 0.504 96 V N 1.228 121.085 119.914 -0.095 0.000 2.295 96 V HA -0.249 3.867 4.120 -0.005 0.000 0.246 96 V C 2.470 178.467 176.094 -0.162 0.000 1.049 96 V CA 1.609 63.798 62.300 -0.185 0.000 1.024 96 V CB -0.521 31.053 31.823 -0.414 0.000 0.648 96 V HN 0.347 nan 8.190 nan 0.000 0.447 97 L N -0.282 120.807 121.223 -0.224 0.000 2.046 97 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 97 L C 2.379 179.225 176.870 -0.040 0.000 1.077 97 L CA 1.619 56.327 54.840 -0.219 0.000 0.747 97 L CB -0.806 40.898 42.059 -0.592 0.000 0.896 97 L HN 0.333 nan 8.230 nan 0.000 0.432 98 D N 0.206 120.609 120.400 0.005 0.000 2.178 98 D HA -0.129 4.508 4.640 -0.005 0.000 0.201 98 D C 2.218 178.510 176.300 -0.013 0.000 0.980 98 D CA 1.364 55.395 54.000 0.051 0.000 0.842 98 D CB 0.016 40.854 40.800 0.064 0.000 0.948 98 D HN 0.293 nan 8.370 nan 0.000 0.472 99 A N 0.485 123.288 122.820 -0.028 0.000 1.877 99 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 99 A C 2.500 180.054 177.584 -0.050 0.000 1.186 99 A CA 1.300 53.310 52.037 -0.044 0.000 0.620 99 A CB -0.734 18.238 19.000 -0.046 0.000 0.822 99 A HN 0.156 nan 8.150 nan 0.000 0.443 100 V N -0.089 119.795 119.914 -0.050 0.000 2.427 100 V HA -0.231 3.886 4.120 -0.005 0.000 0.248 100 V C 2.621 178.690 176.094 -0.041 0.000 1.051 100 V CA 2.222 64.492 62.300 -0.050 0.000 1.048 100 V CB -0.837 30.955 31.823 -0.051 0.000 0.666 100 V HN 0.668 nan 8.190 nan 0.000 0.456 101 R N 0.289 120.769 120.500 -0.032 0.000 2.073 101 R HA -0.184 4.152 4.340 -0.005 0.000 0.234 101 R C 2.036 178.285 176.300 -0.085 0.000 1.134 101 R CA 2.136 58.196 56.100 -0.067 0.000 0.952 101 R CB -0.352 29.872 30.300 -0.128 0.000 0.850 101 R HN 0.470 nan 8.270 nan 0.000 0.433 102 D N -0.287 120.065 120.400 -0.079 0.000 2.178 102 D HA -0.083 4.553 4.640 -0.005 0.000 0.201 102 D C 1.653 177.916 176.300 -0.062 0.000 0.980 102 D CA 1.254 55.209 54.000 -0.074 0.000 0.842 102 D CB -0.082 40.678 40.800 -0.066 0.000 0.948 102 D HN 0.141 nan 8.370 nan 0.000 0.472 103 S N 0.139 115.804 115.700 -0.058 0.000 2.562 103 S HA -0.067 4.399 4.470 -0.005 0.000 0.221 103 S C 0.524 175.093 174.600 -0.052 0.000 0.975 103 S CA -0.030 58.137 58.200 -0.054 0.000 0.918 103 S CB -0.170 62.996 63.200 -0.057 0.000 0.772 103 S HN 0.207 nan 8.310 nan 0.000 0.531 104 N N 1.315 119.983 118.700 -0.052 0.000 2.714 104 N HA -0.173 4.564 4.740 -0.005 0.000 0.252 104 N C -0.754 174.728 175.510 -0.046 0.000 1.014 104 N CA 0.309 53.331 53.050 -0.046 0.000 0.735 104 N CB -1.868 36.594 38.487 -0.042 0.000 0.924 104 N HN 0.411 nan 8.380 nan 0.000 0.540 105 L N -0.024 121.168 121.223 -0.053 0.000 2.395 105 L HA 0.194 4.531 4.340 -0.005 0.000 0.269 105 L C 0.870 177.700 176.870 -0.067 0.000 1.133 105 L CA -0.568 54.234 54.840 -0.063 0.000 0.812 105 L CB 0.609 42.624 42.059 -0.074 0.000 1.125 105 L HN 0.192 nan 8.230 nan 0.000 0.452 106 D N 2.194 122.548 120.400 -0.076 0.000 2.551 106 D HA 0.154 4.791 4.640 -0.005 0.000 0.223 106 D C -0.960 175.257 176.300 -0.138 0.000 1.144 106 D CA -0.020 53.927 54.000 -0.089 0.000 1.025 106 D CB 0.165 40.918 40.800 -0.078 0.000 1.085 106 D HN 0.390 nan 8.370 nan 0.000 0.506 107 C N 4.489 123.705 119.300 -0.139 0.000 2.609 107 C HA 0.615 5.072 4.460 -0.005 0.000 0.313 107 C C -0.629 174.260 174.990 -0.169 0.000 1.175 107 C CA -1.022 57.883 59.018 -0.188 0.000 1.434 107 C CB 0.963 28.620 27.740 -0.140 0.000 2.005 107 C HN 0.664 nan 8.230 nan 0.000 0.471 108 R N 4.698 125.064 120.500 -0.223 0.000 2.265 108 R HA 0.736 5.073 4.340 -0.005 0.000 0.319 108 R C -1.228 174.989 176.300 -0.139 0.000 1.006 108 R CA -0.347 55.672 56.100 -0.135 0.000 0.880 108 R CB 0.570 30.825 30.300 -0.076 0.000 1.077 108 R HN 0.760 nan 8.270 nan 0.000 0.454 109 I N 4.918 125.413 120.570 -0.124 0.000 2.377 109 I HA 0.233 4.400 4.170 -0.005 0.000 0.293 109 I C -0.707 175.314 176.117 -0.159 0.000 0.987 109 I CA -0.866 60.345 61.300 -0.149 0.000 1.185 109 I CB 1.737 39.671 38.000 -0.110 0.000 1.341 109 I HN 0.476 nan 8.210 nan 0.000 0.455 110 L N 7.098 128.176 121.223 -0.242 0.000 2.262 110 L HA 0.479 4.816 4.340 -0.005 0.000 0.288 110 L C 0.273 177.072 176.870 -0.119 0.000 1.035 110 L CA 0.062 54.778 54.840 -0.208 0.000 0.820 110 L CB 0.962 42.836 42.059 -0.309 0.000 1.204 110 L HN 0.737 nan 8.230 nan 0.000 0.424 111 T N 3.257 117.779 114.554 -0.052 0.000 2.845 111 T HA 0.567 4.914 4.350 -0.005 0.000 0.288 111 T C -0.018 174.604 174.700 -0.130 0.000 0.980 111 T CA -0.757 61.358 62.100 0.024 0.000 1.071 111 T CB 1.101 70.066 68.868 0.162 0.000 0.941 111 T HN 0.309 nan 8.240 nan 0.000 0.487 112 I N 3.273 123.744 120.570 -0.165 0.000 2.307 112 I HA 0.465 4.632 4.170 -0.005 0.000 0.289 112 I C 0.967 176.939 176.117 -0.241 0.000 1.021 112 I CA -0.312 60.815 61.300 -0.288 0.000 1.224 112 I CB 0.351 38.199 38.000 -0.253 0.000 1.376 112 I HN 0.994 nan 8.210 nan 0.000 0.470 113 G N 4.063 112.596 108.800 -0.446 0.000 2.828 113 G HA2 0.630 4.587 3.960 -0.005 0.000 0.244 113 G HA3 0.630 4.587 3.960 -0.005 0.000 0.244 113 G C -0.886 173.909 174.900 -0.174 0.000 1.365 113 G CA -0.385 44.548 45.100 -0.278 0.000 1.041 113 G HN 0.505 nan 8.290 nan 0.000 0.560 114 S N -2.297 113.314 115.700 -0.150 0.000 2.556 114 S HA 0.417 4.884 4.470 -0.005 0.000 0.271 114 S C 1.219 175.665 174.600 -0.256 0.000 1.135 114 S CA 0.453 58.591 58.200 -0.103 0.000 0.858 114 S CB 1.455 64.707 63.200 0.087 0.000 1.114 114 S HN 1.202 nan 8.310 nan 0.000 0.468 115 S N 2.012 117.445 115.700 -0.445 0.000 2.469 115 S HA -0.062 4.404 4.470 -0.005 0.000 0.238 115 S C 1.152 175.623 174.600 -0.215 0.000 0.998 115 S CA 0.820 58.643 58.200 -0.629 0.000 0.957 115 S CB -0.454 61.796 63.200 -1.584 0.000 0.764 115 S HN 0.750 nan 8.310 nan 0.000 0.514 116 E N 1.637 121.780 120.200 -0.096 0.000 2.267 116 E HA -0.149 4.197 4.350 -0.005 0.000 0.197 116 E C 1.798 178.367 176.600 -0.052 0.000 0.998 116 E CA 0.981 57.391 56.400 0.016 0.000 0.830 116 E CB -0.258 29.558 29.700 0.194 0.000 0.751 116 E HN 0.785 nan 8.360 nan 0.000 0.491 117 E N -0.259 119.830 120.200 -0.184 0.000 2.153 117 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 117 E C 1.718 178.187 176.600 -0.218 0.000 0.988 117 E CA 0.928 57.177 56.400 -0.251 0.000 0.811 117 E CB -0.172 29.301 29.700 -0.378 0.000 0.746 117 E HN 0.348 nan 8.360 nan 0.000 0.466 118 Y N 0.232 120.509 120.300 -0.039 0.000 2.184 118 Y HA -0.059 4.488 4.550 -0.005 0.000 0.290 118 Y C 1.998 177.904 175.900 0.010 0.000 1.129 118 Y CA 1.029 59.126 58.100 -0.004 0.000 1.144 118 Y CB -0.785 37.680 38.460 0.008 0.000 0.995 118 Y HN 0.150 nan 8.280 nan 0.000 0.513 119 G N 0.680 109.582 108.800 0.170 0.000 2.561 119 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.289 119 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.289 119 G C 0.337 175.314 174.900 0.129 0.000 1.169 119 G CA 0.125 45.299 45.100 0.124 0.000 0.980 119 G HN 0.267 nan 8.290 nan 0.000 0.550 120 M N 1.925 121.590 119.600 0.108 0.000 2.435 120 M HA 0.443 4.920 4.480 -0.005 0.000 0.338 120 M C 0.426 176.778 176.300 0.087 0.000 1.628 120 M CA -0.124 55.230 55.300 0.090 0.000 1.215 120 M CB -0.540 32.107 32.600 0.078 0.000 1.905 120 M HN 0.628 nan 8.290 nan 0.000 0.457 121 I N 4.457 125.072 120.570 0.074 0.000 2.377 121 I HA 0.431 4.598 4.170 -0.005 0.000 0.293 121 I C -0.987 175.152 176.117 0.037 0.000 0.987 121 I CA -0.716 60.614 61.300 0.050 0.000 1.185 121 I CB 1.079 39.091 38.000 0.020 0.000 1.341 121 I HN 0.553 nan 8.210 nan 0.000 0.455 122 L N 7.059 128.299 121.223 0.030 0.000 2.456 122 L HA 0.250 4.587 4.340 -0.005 0.000 0.272 122 L C -1.321 175.559 176.870 0.017 0.000 1.189 122 L CA -1.293 53.562 54.840 0.024 0.000 0.846 122 L CB 0.070 42.142 42.059 0.022 0.000 1.111 122 L HN 0.485 nan 8.230 nan 0.000 0.475 123 P HA -0.219 nan 4.420 nan 0.000 0.216 123 P C 1.116 178.421 177.300 0.008 0.000 1.150 123 P CA 1.145 64.254 63.100 0.014 0.000 0.843 123 P CB 0.031 31.741 31.700 0.016 0.000 0.787 124 E N 0.227 120.431 120.200 0.008 0.000 2.516 124 E HA -0.158 4.189 4.350 -0.005 0.000 0.199 124 E C 1.074 177.673 176.600 -0.001 0.000 1.069 124 E CA 0.993 57.395 56.400 0.004 0.000 0.876 124 E CB -0.581 29.123 29.700 0.006 0.000 0.843 124 E HN 0.403 nan 8.360 nan 0.000 0.530 125 E N 0.667 120.864 120.200 -0.005 0.000 2.415 125 E HA 0.071 4.417 4.350 -0.005 0.000 0.197 125 E C 0.308 176.887 176.600 -0.036 0.000 1.007 125 E CA -0.135 56.254 56.400 -0.018 0.000 0.890 125 E CB 0.574 30.264 29.700 -0.017 0.000 0.891 125 E HN 0.005 nan 8.360 nan 0.000 0.496 126 S N 2.017 117.703 115.700 -0.024 0.000 2.562 126 S HA 0.232 4.698 4.470 -0.005 0.000 0.275 126 S C -2.257 172.328 174.600 -0.026 0.000 1.281 126 S CA -1.678 56.505 58.200 -0.028 0.000 1.045 126 S CB 0.541 63.736 63.200 -0.007 0.000 0.962 126 S HN -0.080 nan 8.310 nan 0.000 0.503 127 P HA 0.176 nan 4.420 nan 0.000 0.271 127 P C -0.690 176.557 177.300 -0.088 0.000 1.216 127 P CA -0.482 62.580 63.100 -0.063 0.000 0.776 127 P CB 0.285 31.939 31.700 -0.077 0.000 0.881 128 V N 0.857 120.691 119.914 -0.133 0.000 2.637 128 V HA 0.359 4.476 4.120 -0.005 0.000 0.296 128 V C 0.821 176.806 176.094 -0.181 0.000 1.046 128 V CA -0.427 61.733 62.300 -0.232 0.000 1.066 128 V CB 0.187 31.644 31.823 -0.610 0.000 0.968 128 V HN 0.759 nan 8.190 nan 0.000 0.483 129 S N 1.942 117.572 115.700 -0.116 0.000 2.767 129 S HA 0.507 4.974 4.470 -0.005 0.000 0.300 129 S C 0.483 175.127 174.600 0.073 0.000 1.123 129 S CA -0.663 57.529 58.200 -0.012 0.000 0.992 129 S CB 1.653 64.855 63.200 0.002 0.000 1.138 129 S HN 0.665 nan 8.310 nan 0.000 0.550 130 E N 0.805 121.081 120.200 0.127 0.000 2.347 130 E HA -0.054 4.293 4.350 -0.005 0.000 0.196 130 E C 1.481 178.184 176.600 0.172 0.000 1.008 130 E CA 0.869 57.392 56.400 0.205 0.000 0.852 130 E CB -0.049 29.701 29.700 0.084 0.000 0.783 130 E HN 0.724 nan 8.360 nan 0.000 0.505 131 E N 0.361 120.625 120.200 0.107 0.000 2.479 131 E HA -0.029 4.318 4.350 -0.005 0.000 0.193 131 E C 0.161 176.824 176.600 0.105 0.000 1.049 131 E CA -0.083 56.366 56.400 0.082 0.000 0.870 131 E CB -0.352 29.372 29.700 0.039 0.000 0.944 131 E HN 0.141 nan 8.360 nan 0.000 0.492 132 N N 2.634 121.424 118.700 0.151 0.000 2.441 132 N HA -0.063 4.674 4.740 -0.005 0.000 0.251 132 N C 0.166 175.793 175.510 0.196 0.000 1.242 132 N CA 0.117 53.253 53.050 0.143 0.000 0.898 132 N CB 0.742 39.276 38.487 0.077 0.000 1.100 132 N HN 0.283 nan 8.380 nan 0.000 0.443 133 Q N 2.460 122.341 119.800 0.134 0.000 2.421 133 Q HA 0.165 4.502 4.340 -0.005 0.000 0.255 133 Q C -0.711 175.386 176.000 0.162 0.000 1.013 133 Q CA 0.011 55.885 55.803 0.117 0.000 0.895 133 Q CB 0.668 29.448 28.738 0.071 0.000 1.271 133 Q HN 0.458 nan 8.270 nan 0.000 0.460 134 L N 2.755 124.032 121.223 0.090 0.000 2.257 134 L HA 0.425 4.762 4.340 -0.005 0.000 0.290 134 L C 0.287 177.186 176.870 0.048 0.000 1.044 134 L CA -0.356 54.514 54.840 0.050 0.000 0.810 134 L CB 0.744 42.778 42.059 -0.042 0.000 1.193 134 L HN 0.729 nan 8.230 nan 0.000 0.425 135 R N 3.210 123.752 120.500 0.070 0.000 2.782 135 R HA 0.269 4.606 4.340 -0.005 0.000 0.293 135 R C -2.527 173.808 176.300 0.060 0.000 1.333 135 R CA -1.654 54.483 56.100 0.062 0.000 1.479 135 R CB 0.824 31.170 30.300 0.076 0.000 1.306 135 R HN 0.342 nan 8.270 nan 0.000 0.654 136 P HA 0.017 nan 4.420 nan 0.000 0.267 136 P C 0.337 177.669 177.300 0.053 0.000 1.200 136 P CA 0.385 63.502 63.100 0.027 0.000 0.772 136 P CB 0.801 32.490 31.700 -0.018 0.000 0.855 137 M N -0.096 119.555 119.600 0.084 0.000 2.367 137 M HA 0.058 4.535 4.480 -0.005 0.000 0.256 137 M C 0.591 176.998 176.300 0.179 0.000 1.091 137 M CA 0.389 55.779 55.300 0.149 0.000 1.049 137 M CB 0.242 32.950 32.600 0.181 0.000 1.406 137 M HN 0.352 nan 8.290 nan 0.000 0.498 138 S N -1.004 114.711 115.700 0.025 0.000 2.566 138 S HA 0.493 4.960 4.470 -0.005 0.000 0.298 138 S C -2.430 171.938 174.600 -0.387 0.000 1.083 138 S CA -1.369 56.667 58.200 -0.274 0.000 0.978 138 S CB 1.789 64.943 63.200 -0.078 0.000 1.073 138 S HN -0.208 nan 8.310 nan 0.000 0.491 139 P HA -0.094 nan 4.420 nan 0.000 0.216 139 P C 1.121 178.318 177.300 -0.172 0.000 1.150 139 P CA 0.913 63.783 63.100 -0.383 0.000 0.837 139 P CB -0.179 31.245 31.700 -0.461 0.000 0.786 140 Y N 0.850 120.983 120.300 -0.279 0.000 2.114 140 Y HA -0.214 4.333 4.550 -0.006 0.000 0.282 140 Y C 2.426 178.255 175.900 -0.120 0.000 1.165 140 Y CA 2.222 60.230 58.100 -0.153 0.000 1.148 140 Y CB -1.148 37.246 38.460 -0.111 0.000 0.972 140 Y HN -0.112 nan 8.280 nan 0.000 0.504 141 G N -0.439 108.338 108.800 -0.038 0.000 2.440 141 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.218 141 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.218 141 G C 1.674 176.476 174.900 -0.163 0.000 1.154 141 G CA 1.535 46.571 45.100 -0.106 0.000 0.767 141 G HN 0.393 nan 8.290 nan 0.000 0.552 142 V N 1.867 121.713 119.914 -0.113 0.000 2.295 142 V HA -0.222 3.895 4.120 -0.005 0.000 0.246 142 V C 3.277 179.327 176.094 -0.073 0.000 1.049 142 V CA 2.396 64.667 62.300 -0.049 0.000 1.024 142 V CB -0.709 31.122 31.823 0.013 0.000 0.648 142 V HN 0.640 nan 8.190 nan 0.000 0.447 143 S N 0.105 115.712 115.700 -0.156 0.000 2.359 143 S HA -0.245 4.221 4.470 -0.005 0.000 0.224 143 S C 2.008 176.341 174.600 -0.445 0.000 1.035 143 S CA 1.264 59.225 58.200 -0.398 0.000 1.018 143 S CB -0.392 62.559 63.200 -0.416 0.000 0.876 143 S HN 0.476 nan 8.310 nan 0.000 0.448 144 K N 1.922 122.046 120.400 -0.461 0.000 2.097 144 K HA 0.234 4.551 4.320 -0.005 0.000 0.205 144 K C 2.542 179.001 176.600 -0.235 0.000 1.050 144 K CA 1.177 57.247 56.287 -0.362 0.000 0.938 144 K CB -1.184 31.051 32.500 -0.442 0.000 0.718 144 K HN 0.523 nan 8.250 nan 0.000 0.442 145 A N 1.281 123.970 122.820 -0.219 0.000 1.908 145 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 145 A C 2.433 179.906 177.584 -0.186 0.000 1.181 145 A CA 2.106 54.037 52.037 -0.178 0.000 0.627 145 A CB -0.579 18.343 19.000 -0.129 0.000 0.818 145 A HN 0.244 nan 8.150 nan 0.000 0.445 146 S N -0.488 115.105 115.700 -0.179 0.000 2.368 146 S HA -0.124 4.343 4.470 -0.005 0.000 0.225 146 S C 1.913 176.375 174.600 -0.229 0.000 1.030 146 S CA 1.334 59.434 58.200 -0.165 0.000 0.999 146 S CB -0.523 62.575 63.200 -0.172 0.000 0.844 146 S HN 0.348 nan 8.310 nan 0.000 0.459 147 V N 1.818 121.559 119.914 -0.288 0.000 2.282 147 V HA -0.220 3.897 4.120 -0.005 0.000 0.249 147 V C 2.640 178.493 176.094 -0.402 0.000 1.057 147 V CA 2.106 64.244 62.300 -0.270 0.000 1.032 147 V CB -1.550 30.164 31.823 -0.182 0.000 0.645 147 V HN 0.599 nan 8.190 nan 0.000 0.447 148 G N -0.993 107.418 108.800 -0.649 0.000 2.418 148 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.217 148 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.217 148 G C 1.619 176.244 174.900 -0.458 0.000 1.158 148 G CA 1.213 45.679 45.100 -1.057 0.000 0.771 148 G HN 0.448 nan 8.290 nan 0.000 0.545 149 M N -0.198 119.235 119.600 -0.278 0.000 2.117 149 M HA 0.080 4.556 4.480 -0.005 0.000 0.262 149 M C 2.562 178.802 176.300 -0.100 0.000 1.065 149 M CA 1.048 56.259 55.300 -0.149 0.000 1.114 149 M CB -0.352 32.191 32.600 -0.095 0.000 1.361 149 M HN 0.137 nan 8.290 nan 0.000 0.408 150 L N -0.320 120.842 121.223 -0.102 0.000 2.056 150 L HA -0.151 4.185 4.340 -0.005 0.000 0.207 150 L C 2.871 179.743 176.870 0.004 0.000 1.078 150 L CA 1.093 55.928 54.840 -0.009 0.000 0.749 150 L CB -0.893 41.140 42.059 -0.043 0.000 0.901 150 L HN 0.300 nan 8.230 nan 0.000 0.433 151 A N 0.399 123.141 122.820 -0.130 0.000 1.892 151 A HA -0.309 4.007 4.320 -0.005 0.000 0.218 151 A C 2.431 180.008 177.584 -0.011 0.000 1.188 151 A CA 2.308 54.287 52.037 -0.097 0.000 0.631 151 A CB -0.725 18.189 19.000 -0.142 0.000 0.822 151 A HN 0.430 nan 8.150 nan 0.000 0.447 152 R N -0.484 119.985 120.500 -0.052 0.000 2.081 152 R HA -0.181 4.155 4.340 -0.005 0.000 0.235 152 R C 2.265 178.560 176.300 -0.008 0.000 1.131 152 R CA 1.833 57.914 56.100 -0.030 0.000 0.960 152 R CB -0.363 29.903 30.300 -0.057 0.000 0.856 152 R HN 0.702 nan 8.270 nan 0.000 0.436 153 Q N -0.844 118.962 119.800 0.009 0.000 2.124 153 Q HA -0.184 4.152 4.340 -0.005 0.000 0.202 153 Q C 1.758 177.723 176.000 -0.058 0.000 0.977 153 Q CA 1.607 57.395 55.803 -0.026 0.000 0.850 153 Q CB -0.110 28.624 28.738 -0.006 0.000 0.901 153 Q HN 0.415 nan 8.270 nan 0.000 0.429 154 Y N -0.162 120.085 120.300 -0.088 0.000 2.293 154 Y HA -0.189 4.357 4.550 -0.006 0.000 0.291 154 Y C 2.239 178.132 175.900 -0.011 0.000 1.137 154 Y CA 0.635 58.739 58.100 0.006 0.000 1.202 154 Y CB -0.251 38.290 38.460 0.135 0.000 0.990 154 Y HN -0.090 nan 8.280 nan 0.000 0.537 155 V N 0.009 119.992 119.914 0.116 0.000 2.295 155 V HA -0.322 3.795 4.120 -0.005 0.000 0.246 155 V C 2.141 178.222 176.094 -0.021 0.000 1.049 155 V CA 2.078 64.407 62.300 0.049 0.000 1.024 155 V CB -0.473 31.368 31.823 0.031 0.000 0.648 155 V HN 0.331 nan 8.190 nan 0.000 0.447 156 K N -0.002 120.354 120.400 -0.074 0.000 2.031 156 K HA 0.002 4.319 4.320 -0.005 0.000 0.205 156 K C 2.280 178.771 176.600 -0.180 0.000 1.049 156 K CA 1.367 57.590 56.287 -0.107 0.000 0.939 156 K CB -0.348 32.090 32.500 -0.105 0.000 0.717 156 K HN 0.450 nan 8.250 nan 0.000 0.438 157 A N 0.199 122.805 122.820 -0.356 0.000 1.930 157 A HA -0.081 4.236 4.320 -0.005 0.000 0.215 157 A C 1.164 178.468 177.584 -0.466 0.000 1.176 157 A CA 1.145 52.834 52.037 -0.580 0.000 0.632 157 A CB -0.230 18.092 19.000 -1.129 0.000 0.819 157 A HN 0.297 nan 8.150 nan 0.000 0.445 158 Y N -1.610 118.627 120.300 -0.104 0.000 2.500 158 Y HA 0.420 4.969 4.550 -0.003 0.000 0.246 158 Y C 1.608 177.484 175.900 -0.040 0.000 1.146 158 Y CA -0.618 57.429 58.100 -0.089 0.000 1.230 158 Y CB -0.185 38.198 38.460 -0.129 0.000 1.214 158 Y HN 0.387 nan 8.280 nan 0.000 0.526 159 G N 0.897 109.743 108.800 0.078 0.000 2.176 159 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.252 159 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.252 159 G C 0.234 175.171 174.900 0.062 0.000 1.024 159 G CA 0.236 45.366 45.100 0.049 0.000 0.755 159 G HN 0.260 nan 8.290 nan 0.000 0.507 160 M N -0.233 119.427 119.600 0.100 0.000 2.163 160 M HA 0.344 4.820 4.480 -0.005 0.000 0.305 160 M C 0.239 176.569 176.300 0.049 0.000 1.166 160 M CA -0.165 55.187 55.300 0.088 0.000 1.132 160 M CB 0.454 33.149 32.600 0.157 0.000 1.413 160 M HN 0.090 nan 8.290 nan 0.000 0.478 161 D N 2.207 122.620 120.400 0.020 0.000 2.473 161 D HA 0.510 5.147 4.640 -0.005 0.000 0.226 161 D C -1.467 174.828 176.300 -0.009 0.000 1.089 161 D CA -0.064 53.936 54.000 0.000 0.000 0.883 161 D CB 0.058 40.842 40.800 -0.027 0.000 1.029 161 D HN 0.360 nan 8.370 nan 0.000 0.517 162 I N 3.634 124.210 120.570 0.010 0.000 2.569 162 I HA 0.420 4.587 4.170 -0.005 0.000 0.290 162 I C -0.289 175.846 176.117 0.031 0.000 1.088 162 I CA -0.862 60.440 61.300 0.003 0.000 1.047 162 I CB 2.328 40.332 38.000 0.006 0.000 1.237 162 I HN 0.121 nan 8.210 nan 0.000 0.421 163 I N 4.448 125.034 120.570 0.027 0.000 2.433 163 I HA 0.323 4.490 4.170 -0.005 0.000 0.292 163 I C -0.803 175.372 176.117 0.096 0.000 1.001 163 I CA -0.624 60.730 61.300 0.090 0.000 1.119 163 I CB 1.880 39.932 38.000 0.087 0.000 1.289 163 I HN 0.560 nan 8.210 nan 0.000 0.438 164 H N 4.049 123.134 119.070 0.025 0.000 2.459 164 H HA 0.464 5.017 4.556 -0.006 0.000 0.332 164 H C -0.357 174.988 175.328 0.028 0.000 1.094 164 H CA -0.390 55.647 56.048 -0.018 0.000 1.224 164 H CB 1.367 31.102 29.762 -0.045 0.000 1.449 164 H HN 0.634 nan 8.280 nan 0.000 0.484 165 T N 2.453 116.723 114.554 -0.472 0.000 2.928 165 T HA 0.485 4.832 4.350 -0.005 0.000 0.284 165 T C 0.011 174.453 174.700 -0.431 0.000 1.008 165 T CA -1.103 60.818 62.100 -0.299 0.000 1.057 165 T CB 0.983 69.725 68.868 -0.209 0.000 1.018 165 T HN 0.660 nan 8.240 nan 0.000 0.493 166 R N 2.139 122.581 120.500 -0.096 0.000 2.335 166 R HA 0.351 4.687 4.340 -0.005 0.000 0.302 166 R C -0.547 175.833 176.300 0.133 0.000 1.147 166 R CA -0.544 55.525 56.100 -0.052 0.000 1.111 166 R CB 1.153 31.453 30.300 0.000 0.000 1.122 166 R HN 0.676 nan 8.270 nan 0.000 0.557 167 T N 3.503 118.095 114.554 0.063 0.000 2.817 167 T HA 0.292 4.639 4.350 -0.005 0.000 0.293 167 T C 0.283 175.103 174.700 0.200 0.000 0.964 167 T CA 0.032 62.246 62.100 0.190 0.000 1.085 167 T CB 0.541 69.486 68.868 0.128 0.000 0.921 167 T HN 0.181 nan 8.240 nan 0.000 0.502 168 F N 1.033 121.037 119.950 0.090 0.000 2.272 168 F HA 0.299 4.823 4.527 -0.005 0.000 0.316 168 F C 1.649 177.503 175.800 0.091 0.000 1.068 168 F CA -1.156 56.891 58.000 0.079 0.000 1.114 168 F CB 0.572 39.600 39.000 0.047 0.000 1.611 168 F HN 0.417 nan 8.300 nan 0.000 0.519 169 N N 1.059 119.856 118.700 0.162 0.000 2.454 169 N HA -0.019 4.718 4.740 -0.005 0.000 0.260 169 N C -1.085 174.547 175.510 0.204 0.000 1.218 169 N CA 0.225 53.304 53.050 0.049 0.000 0.904 169 N CB 0.131 38.409 38.487 -0.348 0.000 1.065 169 N HN 0.471 nan 8.380 nan 0.000 0.462 170 H N 1.149 120.300 119.070 0.136 0.000 2.538 170 H HA 0.613 5.166 4.556 -0.005 0.000 0.353 170 H C -0.302 175.186 175.328 0.266 0.000 1.109 170 H CA -0.844 55.301 56.048 0.162 0.000 1.192 170 H CB 1.424 31.220 29.762 0.057 0.000 1.555 170 H HN 0.483 nan 8.280 nan 0.000 0.518 171 I N -0.732 119.985 120.570 0.246 0.000 3.074 171 I HA 0.903 5.069 4.170 -0.005 0.000 0.310 171 I C -0.402 175.877 176.117 0.271 0.000 1.153 171 I CA -0.929 60.483 61.300 0.188 0.000 0.993 171 I CB 2.541 40.612 38.000 0.118 0.000 1.237 171 I HN 0.958 nan 8.210 nan 0.000 0.443 172 G N 2.127 111.042 108.800 0.191 0.000 2.361 172 G HA2 0.278 4.235 3.960 -0.005 0.000 0.305 172 G HA3 0.278 4.235 3.960 -0.005 0.000 0.305 172 G C -3.478 171.527 174.900 0.175 0.000 1.367 172 G CA -0.918 44.294 45.100 0.187 0.000 0.951 172 G HN 0.523 nan 8.290 nan 0.000 0.615 173 P HA 0.383 nan 4.420 nan 0.000 0.264 173 P C 1.033 178.503 177.300 0.282 0.000 1.193 173 P CA 2.058 65.245 63.100 0.145 0.000 0.763 173 P CB 0.950 32.727 31.700 0.129 0.000 0.810 174 G N 1.600 110.433 108.800 0.054 0.000 2.195 174 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.224 174 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.224 174 G C 0.247 175.094 174.900 -0.089 0.000 0.990 174 G CA -0.256 44.898 45.100 0.090 0.000 0.639 174 G HN 0.647 nan 8.290 nan 0.000 0.514 175 Q N 1.321 120.724 119.800 -0.663 0.000 2.361 175 Q HA 0.518 4.855 4.340 -0.005 0.000 0.276 175 Q C 0.660 176.470 176.000 -0.317 0.000 1.022 175 Q CA 0.323 55.473 55.803 -1.087 0.000 0.898 175 Q CB 0.336 28.186 28.738 -1.480 0.000 1.246 175 Q HN 0.345 nan 8.270 nan 0.000 0.410 176 S N 2.528 118.157 115.700 -0.118 0.000 2.584 176 S HA 0.155 4.622 4.470 -0.005 0.000 0.270 176 S C 0.206 174.903 174.600 0.163 0.000 1.346 176 S CA -0.582 57.669 58.200 0.086 0.000 1.018 176 S CB 0.342 63.651 63.200 0.183 0.000 0.899 176 S HN 0.517 nan 8.310 nan 0.000 0.542 177 L N 1.170 122.463 121.223 0.116 0.000 2.482 177 L HA 0.348 4.685 4.340 -0.005 0.000 0.273 177 L C 1.577 178.428 176.870 -0.031 0.000 1.228 177 L CA 0.699 55.576 54.840 0.062 0.000 0.827 177 L CB -0.184 41.897 42.059 0.037 0.000 1.099 177 L HN 1.019 nan 8.230 nan 0.000 0.494 178 G N 0.989 109.692 108.800 -0.161 0.000 2.179 178 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.220 178 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.220 178 G C -0.331 174.095 174.900 -0.789 0.000 0.990 178 G CA -0.641 44.201 45.100 -0.431 0.000 0.646 178 G HN 0.334 nan 8.290 nan 0.000 0.517 179 F N -1.006 118.874 119.950 -0.117 0.000 2.532 179 F HA 0.661 5.185 4.527 -0.006 0.000 0.321 179 F C 1.269 176.946 175.800 -0.205 0.000 1.089 179 F CA -0.282 57.628 58.000 -0.149 0.000 0.926 179 F CB 1.791 40.688 39.000 -0.171 0.000 1.168 179 F HN -0.064 nan 8.300 nan 0.000 0.459 180 V N 1.739 121.603 119.914 -0.084 0.000 2.332 180 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 180 V C 2.080 177.842 176.094 -0.554 0.000 1.055 180 V CA 3.050 65.091 62.300 -0.432 0.000 1.038 180 V CB -0.435 31.139 31.823 -0.414 0.000 0.651 180 V HN 1.032 nan 8.190 nan 0.000 0.450 181 T N -3.061 111.336 114.554 -0.261 0.000 2.904 181 T HA -0.161 4.186 4.350 -0.005 0.000 0.267 181 T C 1.824 176.482 174.700 -0.069 0.000 1.059 181 T CA 1.101 63.090 62.100 -0.186 0.000 1.137 181 T CB -0.279 68.504 68.868 -0.141 0.000 0.879 181 T HN 0.507 nan 8.240 nan 0.000 0.467 182 Q N 1.344 121.121 119.800 -0.039 0.000 2.020 182 Q HA -0.069 4.268 4.340 -0.005 0.000 0.198 182 Q C 2.130 178.111 176.000 -0.031 0.000 0.974 182 Q CA 1.493 57.325 55.803 0.049 0.000 0.829 182 Q CB -0.598 28.192 28.738 0.088 0.000 0.894 182 Q HN 0.547 nan 8.270 nan 0.000 0.433 183 D N 0.170 120.531 120.400 -0.065 0.000 2.158 183 D HA -0.139 4.497 4.640 -0.005 0.000 0.197 183 D C 1.772 178.149 176.300 0.128 0.000 0.995 183 D CA 0.924 54.910 54.000 -0.024 0.000 0.846 183 D CB -0.163 40.604 40.800 -0.055 0.000 0.941 183 D HN 0.151 nan 8.370 nan 0.000 0.456 184 F N 0.954 120.854 119.950 -0.083 0.000 2.149 184 F HA 0.128 4.652 4.527 -0.005 0.000 0.294 184 F C 2.521 178.240 175.800 -0.135 0.000 1.095 184 F CA 0.208 58.155 58.000 -0.089 0.000 1.276 184 F CB -1.320 37.644 39.000 -0.059 0.000 1.023 184 F HN -0.093 nan 8.300 nan 0.000 0.480 185 A N 0.115 122.965 122.820 0.050 0.000 1.902 185 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 185 A C 2.344 179.708 177.584 -0.365 0.000 1.181 185 A CA 1.836 53.830 52.037 -0.073 0.000 0.623 185 A CB -0.826 18.201 19.000 0.045 0.000 0.818 185 A HN 0.328 nan 8.150 nan 0.000 0.443 186 K N -0.331 119.638 120.400 -0.718 0.000 2.044 186 K HA -0.262 4.055 4.320 -0.005 0.000 0.210 186 K C 2.204 178.578 176.600 -0.377 0.000 1.049 186 K CA 1.974 57.702 56.287 -0.933 0.000 0.927 186 K CB -0.261 31.789 32.500 -0.749 0.000 0.713 186 K HN 0.653 nan 8.250 nan 0.000 0.443 187 Q N 0.229 119.906 119.800 -0.205 0.000 2.084 187 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 187 Q C 2.238 178.178 176.000 -0.100 0.000 0.978 187 Q CA 1.660 57.395 55.803 -0.114 0.000 0.844 187 Q CB -0.133 28.565 28.738 -0.067 0.000 0.898 187 Q HN 0.411 nan 8.270 nan 0.000 0.426 188 I N -0.018 120.494 120.570 -0.097 0.000 2.179 188 I HA -0.260 3.907 4.170 -0.005 0.000 0.242 188 I C 2.182 178.267 176.117 -0.053 0.000 1.088 188 I CA 0.939 62.200 61.300 -0.064 0.000 1.357 188 I CB -0.251 37.725 38.000 -0.040 0.000 1.051 188 I HN 0.031 nan 8.210 nan 0.000 0.409 189 V N 0.447 120.319 119.914 -0.071 0.000 2.453 189 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 189 V C 2.033 178.111 176.094 -0.028 0.000 1.048 189 V CA 1.738 64.020 62.300 -0.029 0.000 1.049 189 V CB -0.659 31.174 31.823 0.016 0.000 0.672 189 V HN 0.368 nan 8.190 nan 0.000 0.457 190 D N 0.296 120.662 120.400 -0.057 0.000 2.123 190 D HA -0.147 4.490 4.640 -0.005 0.000 0.196 190 D C 2.037 178.320 176.300 -0.029 0.000 0.992 190 D CA 1.418 55.396 54.000 -0.038 0.000 0.833 190 D CB -0.177 40.593 40.800 -0.051 0.000 0.954 190 D HN 0.402 nan 8.370 nan 0.000 0.455 191 I N 0.907 121.455 120.570 -0.037 0.000 2.315 191 I HA -0.208 3.959 4.170 -0.005 0.000 0.248 191 I C 2.208 178.314 176.117 -0.018 0.000 1.117 191 I CA 0.999 62.282 61.300 -0.029 0.000 1.404 191 I CB -0.179 37.799 38.000 -0.037 0.000 1.071 191 I HN -0.014 nan 8.210 nan 0.000 0.419 192 E N 0.481 120.673 120.200 -0.014 0.000 2.153 192 E HA -0.181 4.165 4.350 -0.005 0.000 0.194 192 E C 1.960 178.559 176.600 -0.001 0.000 0.988 192 E CA 1.147 57.545 56.400 -0.004 0.000 0.811 192 E CB -0.048 29.654 29.700 0.003 0.000 0.746 192 E HN 0.491 nan 8.360 nan 0.000 0.466 193 M N 0.127 119.727 119.600 -0.001 0.000 2.563 193 M HA 0.021 4.498 4.480 -0.005 0.000 0.231 193 M C -0.416 175.883 176.300 -0.001 0.000 1.136 193 M CA 0.421 55.722 55.300 0.003 0.000 1.026 193 M CB 0.283 32.888 32.600 0.008 0.000 1.597 193 M HN -0.031 nan 8.290 nan 0.000 0.495 194 E N 0.050 120.247 120.200 -0.005 0.000 2.586 194 E HA -0.247 4.100 4.350 -0.005 0.000 0.259 194 E C 0.349 176.945 176.600 -0.007 0.000 1.107 194 E CA 0.476 56.872 56.400 -0.007 0.000 0.754 194 E CB -1.244 28.453 29.700 -0.004 0.000 1.335 194 E HN 0.576 nan 8.360 nan 0.000 0.411 195 K N 0.091 120.486 120.400 -0.009 0.000 2.361 195 K HA 0.087 4.404 4.320 -0.005 0.000 0.194 195 K C 0.779 177.370 176.600 -0.014 0.000 1.032 195 K CA 0.315 56.597 56.287 -0.009 0.000 1.048 195 K CB 0.523 33.020 32.500 -0.006 0.000 0.842 195 K HN 0.184 nan 8.250 nan 0.000 0.526 196 Q N 1.583 121.372 119.800 -0.018 0.000 2.315 196 Q HA 0.072 4.408 4.340 -0.005 0.000 0.273 196 Q C -1.381 174.606 176.000 -0.023 0.000 1.053 196 Q CA -0.701 55.088 55.803 -0.023 0.000 0.817 196 Q CB 1.877 30.597 28.738 -0.031 0.000 1.326 196 Q HN 0.184 nan 8.270 nan 0.000 0.423 197 E N 3.906 124.092 120.200 -0.022 0.000 2.508 197 E HA -0.004 4.343 4.350 -0.005 0.000 0.266 197 E C -1.866 174.717 176.600 -0.029 0.000 1.010 197 E CA -1.131 55.256 56.400 -0.023 0.000 0.955 197 E CB 0.239 29.926 29.700 -0.022 0.000 0.946 197 E HN 0.351 nan 8.360 nan 0.000 0.454 198 P HA 0.112 nan 4.420 nan 0.000 0.249 198 P C -0.713 176.562 177.300 -0.041 0.000 1.686 198 P CA 0.411 63.491 63.100 -0.034 0.000 0.873 198 P CB -0.436 31.247 31.700 -0.028 0.000 1.828 199 I N 0.755 121.297 120.570 -0.046 0.000 2.478 199 I HA 0.358 4.524 4.170 -0.005 0.000 0.287 199 I C 0.285 176.360 176.117 -0.069 0.000 1.042 199 I CA -1.152 60.114 61.300 -0.056 0.000 1.067 199 I CB 2.773 40.746 38.000 -0.046 0.000 1.233 199 I HN -0.067 nan 8.210 nan 0.000 0.431 200 I N 6.557 127.069 120.570 -0.097 0.000 2.365 200 I HA 0.290 4.457 4.170 -0.005 0.000 0.291 200 I C -0.344 175.699 176.117 -0.123 0.000 1.004 200 I CA -0.363 60.861 61.300 -0.127 0.000 1.311 200 I CB 0.497 38.375 38.000 -0.202 0.000 1.401 200 I HN 0.542 nan 8.210 nan 0.000 0.491 201 K N 7.405 127.757 120.400 -0.081 0.000 2.201 201 K HA 0.534 4.851 4.320 -0.005 0.000 0.278 201 K C -0.900 175.689 176.600 -0.018 0.000 1.027 201 K CA -0.594 55.666 56.287 -0.046 0.000 0.909 201 K CB 1.816 34.306 32.500 -0.017 0.000 1.062 201 K HN 0.494 nan 8.250 nan 0.000 0.465 202 V N -1.199 118.711 119.914 -0.007 0.000 3.130 202 V HA 0.766 4.883 4.120 -0.005 0.000 0.310 202 V C 0.083 176.240 176.094 0.105 0.000 1.158 202 V CA -0.748 61.605 62.300 0.088 0.000 1.029 202 V CB 1.613 33.385 31.823 -0.085 0.000 1.057 202 V HN 0.801 nan 8.190 nan 0.000 0.436 203 G N 0.881 109.786 108.800 0.175 0.000 3.182 203 G HA2 0.241 4.198 3.960 -0.005 0.000 0.167 203 G HA3 0.241 4.198 3.960 -0.005 0.000 0.167 203 G C -0.187 174.770 174.900 0.096 0.000 1.537 203 G CA -0.176 44.984 45.100 0.101 0.000 1.046 203 G HN 0.979 nan 8.290 nan 0.000 0.580 204 N N 0.671 119.421 118.700 0.083 0.000 2.405 204 N HA 0.143 4.880 4.740 -0.005 0.000 0.260 204 N C 1.039 176.615 175.510 0.110 0.000 1.152 204 N CA 0.012 53.106 53.050 0.073 0.000 0.948 204 N CB 0.570 39.088 38.487 0.052 0.000 1.111 204 N HN 0.258 nan 8.380 nan 0.000 0.485 205 L N 1.970 123.253 121.223 0.099 0.000 2.558 205 L HA 0.159 4.496 4.340 -0.005 0.000 0.225 205 L C 1.242 178.172 176.870 0.100 0.000 1.128 205 L CA 0.312 55.222 54.840 0.117 0.000 0.868 205 L CB 0.031 42.139 42.059 0.082 0.000 1.006 205 L HN 0.474 nan 8.230 nan 0.000 0.454 206 E N 0.856 121.104 120.200 0.079 0.000 2.400 206 E HA 0.149 4.495 4.350 -0.005 0.000 0.195 206 E C 1.012 177.660 176.600 0.079 0.000 1.012 206 E CA 0.102 56.544 56.400 0.070 0.000 0.875 206 E CB 0.152 29.882 29.700 0.050 0.000 0.859 206 E HN 0.295 nan 8.360 nan 0.000 0.498 207 A N 1.270 124.143 122.820 0.088 0.000 2.520 207 A HA 0.207 4.524 4.320 -0.005 0.000 0.235 207 A C 0.280 177.930 177.584 0.111 0.000 1.065 207 A CA -0.016 52.076 52.037 0.092 0.000 0.764 207 A CB 0.446 19.501 19.000 0.092 0.000 1.002 207 A HN -0.033 nan 8.150 nan 0.000 0.502 208 V N 4.303 124.275 119.914 0.097 0.000 2.417 208 V HA 0.551 4.667 4.120 -0.005 0.000 0.291 208 V C 0.032 176.168 176.094 0.070 0.000 1.024 208 V CA -0.693 61.670 62.300 0.106 0.000 0.861 208 V CB 1.312 33.188 31.823 0.089 0.000 0.985 208 V HN 0.976 nan 8.190 nan 0.000 0.436 209 R N 2.005 122.527 120.500 0.036 0.000 2.888 209 R HA 0.480 4.817 4.340 -0.005 0.000 0.266 209 R C -1.195 174.953 176.300 -0.254 0.000 1.020 209 R CA -0.852 55.132 56.100 -0.193 0.000 0.963 209 R CB 2.129 32.105 30.300 -0.540 0.000 1.197 209 R HN 0.730 nan 8.270 nan 0.000 0.481 210 D N 1.667 121.930 120.400 -0.228 0.000 2.373 210 D HA 0.275 4.912 4.640 -0.005 0.000 0.227 210 D C -0.970 175.212 176.300 -0.197 0.000 1.091 210 D CA -0.278 53.670 54.000 -0.087 0.000 0.840 210 D CB 0.309 41.115 40.800 0.011 0.000 1.060 210 D HN 0.147 nan 8.370 nan 0.000 0.502 211 F N 1.607 121.630 119.950 0.122 0.000 2.421 211 F HA 0.426 4.949 4.527 -0.006 0.000 0.337 211 F C 0.859 176.726 175.800 0.111 0.000 1.105 211 F CA -0.361 57.708 58.000 0.115 0.000 1.049 211 F CB 2.220 41.268 39.000 0.080 0.000 1.139 211 F HN 0.026 nan 8.300 nan 0.000 0.479 212 T N 1.851 116.590 114.554 0.309 0.000 2.933 212 T HA 0.132 4.479 4.350 -0.005 0.000 0.305 212 T C -1.234 173.580 174.700 0.191 0.000 1.092 212 T CA -0.861 61.377 62.100 0.231 0.000 1.008 212 T CB 1.901 70.916 68.868 0.246 0.000 1.102 212 T HN 0.502 nan 8.240 nan 0.000 0.469 213 D N 1.605 122.076 120.400 0.119 0.000 2.382 213 D HA 0.042 4.679 4.640 -0.005 0.000 0.245 213 D C 1.376 177.650 176.300 -0.043 0.000 1.120 213 D CA -0.073 53.955 54.000 0.047 0.000 0.890 213 D CB 1.759 42.564 40.800 0.009 0.000 1.201 213 D HN 0.272 nan 8.370 nan 0.000 0.433 214 V N 5.376 125.196 119.914 -0.157 0.000 2.453 214 V HA -0.263 3.853 4.120 -0.005 0.000 0.252 214 V C 2.343 178.143 176.094 -0.490 0.000 1.068 214 V CA 1.879 63.921 62.300 -0.430 0.000 1.070 214 V CB -0.271 31.012 31.823 -0.901 0.000 0.664 214 V HN 0.558 nan 8.190 nan 0.000 0.461 215 R N -0.347 119.909 120.500 -0.407 0.000 2.092 215 R HA -0.114 4.222 4.340 -0.005 0.000 0.231 215 R C 2.037 178.236 176.300 -0.168 0.000 1.119 215 R CA 1.751 57.698 56.100 -0.255 0.000 0.970 215 R CB -0.349 29.881 30.300 -0.117 0.000 0.864 215 R HN 0.558 nan 8.270 nan 0.000 0.440 216 D N 0.425 120.782 120.400 -0.072 0.000 2.149 216 D HA -0.095 4.542 4.640 -0.005 0.000 0.201 216 D C 1.902 178.275 176.300 0.123 0.000 0.972 216 D CA 0.834 54.903 54.000 0.116 0.000 0.835 216 D CB 0.014 40.929 40.800 0.192 0.000 0.966 216 D HN 0.072 nan 8.370 nan 0.000 0.476 217 I N 1.469 121.957 120.570 -0.138 0.000 2.163 217 I HA -0.199 3.967 4.170 -0.005 0.000 0.243 217 I C 2.698 178.362 176.117 -0.755 0.000 1.085 217 I CA 0.966 61.975 61.300 -0.484 0.000 1.347 217 I CB -1.232 36.436 38.000 -0.554 0.000 1.044 217 I HN -0.024 nan 8.210 nan 0.000 0.408 218 V N -1.326 118.239 119.914 -0.582 0.000 2.667 218 V HA -0.168 3.949 4.120 -0.005 0.000 0.252 218 V C 2.205 178.058 176.094 -0.402 0.000 1.065 218 V CA 1.030 63.017 62.300 -0.520 0.000 1.083 218 V CB -0.942 30.661 31.823 -0.367 0.000 0.692 218 V HN 0.395 nan 8.190 nan 0.000 0.468 219 Q N 0.998 120.550 119.800 -0.413 0.000 2.084 219 Q HA -0.092 4.245 4.340 -0.005 0.000 0.202 219 Q C 2.542 178.583 176.000 0.069 0.000 0.978 219 Q CA 1.907 57.617 55.803 -0.156 0.000 0.844 219 Q CB -0.425 28.342 28.738 0.049 0.000 0.898 219 Q HN 0.766 nan 8.270 nan 0.000 0.426 220 A N 0.553 123.246 122.820 -0.211 0.000 1.902 220 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 220 A C 1.785 179.306 177.584 -0.105 0.000 1.181 220 A CA 1.292 53.004 52.037 -0.541 0.000 0.623 220 A CB -0.750 17.533 19.000 -1.196 0.000 0.818 220 A HN 0.322 nan 8.150 nan 0.000 0.443 221 Y N -1.308 118.901 120.300 -0.151 0.000 2.145 221 Y HA -0.218 4.329 4.550 -0.005 0.000 0.286 221 Y C 2.369 178.372 175.900 0.171 0.000 1.145 221 Y CA 0.019 58.122 58.100 0.005 0.000 1.148 221 Y CB -1.247 37.230 38.460 0.027 0.000 0.981 221 Y HN 0.666 nan 8.280 nan 0.000 0.507 222 W N 0.868 122.247 121.300 0.132 0.000 2.333 222 W HA -0.248 4.408 4.660 -0.006 0.000 0.316 222 W C 1.731 178.282 176.519 0.055 0.000 1.215 222 W CA 1.639 59.043 57.345 0.097 0.000 1.278 222 W CB -0.590 28.959 29.460 0.148 0.000 1.154 222 W HN 0.096 nan 8.180 nan 0.000 0.486 223 L N 0.605 121.758 121.223 -0.117 0.000 2.046 223 L HA -0.272 4.065 4.340 -0.005 0.000 0.208 223 L C 2.744 179.467 176.870 -0.244 0.000 1.077 223 L CA 1.093 55.806 54.840 -0.211 0.000 0.747 223 L CB -1.063 41.065 42.059 0.115 0.000 0.896 223 L HN 0.020 nan 8.230 nan 0.000 0.432 224 L N -0.347 120.762 121.223 -0.190 0.000 2.079 224 L HA -0.228 4.108 4.340 -0.005 0.000 0.210 224 L C 2.910 179.629 176.870 -0.251 0.000 1.081 224 L CA 1.632 56.313 54.840 -0.266 0.000 0.752 224 L CB -0.579 41.314 42.059 -0.277 0.000 0.896 224 L HN 0.440 nan 8.230 nan 0.000 0.433 225 S N -1.084 114.475 115.700 -0.236 0.000 2.399 225 S HA -0.200 4.267 4.470 -0.005 0.000 0.231 225 S C 1.895 176.270 174.600 -0.375 0.000 1.022 225 S CA 0.812 58.858 58.200 -0.256 0.000 0.983 225 S CB -0.149 62.919 63.200 -0.220 0.000 0.803 225 S HN 0.408 nan 8.310 nan 0.000 0.480 226 Q N -0.290 119.084 119.800 -0.711 0.000 2.163 226 Q HA 0.162 4.499 4.340 -0.005 0.000 0.198 226 Q C 0.932 176.474 176.000 -0.763 0.000 0.954 226 Q CA 1.198 56.440 55.803 -0.935 0.000 0.851 226 Q CB -0.253 27.513 28.738 -1.619 0.000 0.928 226 Q HN 0.825 nan 8.270 nan 0.000 0.459 227 Y N -0.979 119.203 120.300 -0.197 0.000 2.432 227 Y HA 0.381 4.928 4.550 -0.005 0.000 0.252 227 Y C 1.216 177.056 175.900 -0.100 0.000 1.097 227 Y CA -0.498 57.529 58.100 -0.121 0.000 1.250 227 Y CB 0.004 38.397 38.460 -0.111 0.000 1.245 227 Y HN -0.076 nan 8.280 nan 0.000 0.522 228 G N 1.462 110.226 108.800 -0.058 0.000 2.614 228 G HA2 0.149 4.106 3.960 -0.005 0.000 0.239 228 G HA3 0.149 4.106 3.960 -0.005 0.000 0.239 228 G C -0.395 174.563 174.900 0.097 0.000 1.240 228 G CA -0.486 44.570 45.100 -0.074 0.000 0.842 228 G HN 0.076 nan 8.290 nan 0.000 0.584 229 K N 0.820 121.372 120.400 0.254 0.000 2.211 229 K HA 0.243 4.560 4.320 -0.005 0.000 0.275 229 K C 0.187 176.880 176.600 0.155 0.000 1.024 229 K CA -0.399 55.996 56.287 0.181 0.000 0.887 229 K CB 0.419 33.023 32.500 0.174 0.000 1.084 229 K HN 0.416 nan 8.250 nan 0.000 0.463 230 T N 2.641 117.248 114.554 0.087 0.000 2.849 230 T HA 0.069 4.416 4.350 -0.005 0.000 0.289 230 T C 1.112 175.845 174.700 0.056 0.000 1.010 230 T CA 1.301 63.439 62.100 0.063 0.000 1.161 230 T CB 0.357 69.246 68.868 0.036 0.000 0.989 230 T HN 0.931 nan 8.240 nan 0.000 0.523 231 G N 2.962 111.794 108.800 0.054 0.000 2.176 231 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.253 231 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.253 231 G C -0.129 174.780 174.900 0.014 0.000 0.979 231 G CA -0.091 45.026 45.100 0.029 0.000 0.641 231 G HN 0.687 nan 8.290 nan 0.000 0.530 232 D N -0.186 120.232 120.400 0.030 0.000 2.283 232 D HA 0.584 5.221 4.640 -0.005 0.000 0.248 232 D C 0.443 176.681 176.300 -0.102 0.000 1.072 232 D CA -0.155 53.788 54.000 -0.096 0.000 0.929 232 D CB 1.799 42.471 40.800 -0.214 0.000 1.182 232 D HN 0.158 nan 8.370 nan 0.000 0.433 233 V N 2.217 121.995 119.914 -0.227 0.000 2.483 233 V HA 0.371 4.488 4.120 -0.005 0.000 0.295 233 V C -0.896 175.012 176.094 -0.311 0.000 1.035 233 V CA -0.588 61.655 62.300 -0.094 0.000 0.896 233 V CB 0.926 32.757 31.823 0.014 0.000 0.986 233 V HN 0.408 nan 8.190 nan 0.000 0.447 234 Y N 2.368 122.694 120.300 0.043 0.000 2.338 234 Y HA 0.435 4.982 4.550 -0.006 0.000 0.333 234 Y C 0.453 176.394 175.900 0.068 0.000 0.968 234 Y CA -1.019 57.108 58.100 0.044 0.000 1.123 234 Y CB 1.425 39.887 38.460 0.004 0.000 1.165 234 Y HN 0.548 nan 8.280 nan 0.000 0.452 235 N N 1.945 120.802 118.700 0.262 0.000 2.458 235 N HA 0.194 4.931 4.740 -0.005 0.000 0.258 235 N C -0.963 174.652 175.510 0.176 0.000 1.219 235 N CA 0.105 53.342 53.050 0.311 0.000 0.902 235 N CB 1.250 39.912 38.487 0.291 0.000 1.076 235 N HN 0.318 nan 8.380 nan 0.000 0.455 236 V N 2.404 122.425 119.914 0.179 0.000 2.380 236 V HA 0.473 4.590 4.120 -0.005 0.000 0.286 236 V C 0.026 176.155 176.094 0.059 0.000 1.015 236 V CA -0.626 61.649 62.300 -0.042 0.000 0.834 236 V CB 0.302 32.079 31.823 -0.078 0.000 1.009 236 V HN 0.990 nan 8.190 nan 0.000 0.428 237 C N 2.061 121.361 119.300 -0.001 0.000 3.259 237 C HA 0.631 5.088 4.460 -0.005 0.000 0.344 237 C C 1.369 176.458 174.990 0.165 0.000 1.401 237 C CA 0.063 59.080 59.018 -0.001 0.000 1.219 237 C CB 1.234 28.637 27.740 -0.562 0.000 1.521 237 C HN 0.760 nan 8.230 nan 0.000 0.455 238 S N -0.241 115.511 115.700 0.086 0.000 2.486 238 S HA 0.442 4.909 4.470 -0.005 0.000 0.220 238 S C 1.605 176.209 174.600 0.007 0.000 1.011 238 S CA 1.512 59.767 58.200 0.092 0.000 0.921 238 S CB -0.276 62.978 63.200 0.089 0.000 0.785 238 S HN 3.017 nan 8.310 nan 0.000 0.517 239 G N 1.214 109.964 108.800 -0.082 0.000 2.148 239 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.254 239 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.254 239 G C -0.101 174.772 174.900 -0.046 0.000 0.981 239 G CA 0.384 45.428 45.100 -0.093 0.000 0.670 239 G HN 0.514 nan 8.290 nan 0.000 0.528 240 I N 0.999 121.561 120.570 -0.015 0.000 2.406 240 I HA 0.573 4.740 4.170 -0.005 0.000 0.290 240 I C 0.856 177.005 176.117 0.053 0.000 0.999 240 I CA -0.802 60.514 61.300 0.026 0.000 1.124 240 I CB 1.198 39.228 38.000 0.049 0.000 1.289 240 I HN 0.131 nan 8.210 nan 0.000 0.441 241 G N 4.335 113.171 108.800 0.059 0.000 2.338 241 G HA2 0.573 4.530 3.960 -0.005 0.000 0.298 241 G HA3 0.573 4.530 3.960 -0.005 0.000 0.298 241 G C -0.539 174.440 174.900 0.132 0.000 1.140 241 G CA -0.124 45.027 45.100 0.086 0.000 0.860 241 G HN 0.529 nan 8.290 nan 0.000 0.470 242 T N 2.747 117.428 114.554 0.212 0.000 2.812 242 T HA 0.369 4.716 4.350 -0.005 0.000 0.282 242 T C 0.344 175.199 174.700 0.259 0.000 0.990 242 T CA -0.657 61.592 62.100 0.248 0.000 0.960 242 T CB 1.300 70.363 68.868 0.326 0.000 0.948 242 T HN 0.539 nan 8.240 nan 0.000 0.438 243 R N 2.391 122.995 120.500 0.173 0.000 2.590 243 R HA 0.179 4.516 4.340 -0.005 0.000 0.274 243 R C 1.099 177.514 176.300 0.191 0.000 1.061 243 R CA -0.639 55.556 56.100 0.159 0.000 1.081 243 R CB 0.459 30.825 30.300 0.109 0.000 0.984 243 R HN 0.478 nan 8.270 nan 0.000 0.448 244 I N 2.173 122.866 120.570 0.205 0.000 2.286 244 I HA -0.271 3.896 4.170 -0.005 0.000 0.248 244 I C 2.498 178.742 176.117 0.212 0.000 1.115 244 I CA 1.416 62.856 61.300 0.234 0.000 1.392 244 I CB -0.956 37.187 38.000 0.238 0.000 1.065 244 I HN 0.644 nan 8.210 nan 0.000 0.418 245 Q N 1.521 121.410 119.800 0.148 0.000 2.096 245 Q HA -0.247 4.090 4.340 -0.005 0.000 0.208 245 Q C 1.717 177.763 176.000 0.076 0.000 0.993 245 Q CA 2.215 58.074 55.803 0.093 0.000 0.862 245 Q CB -0.163 28.613 28.738 0.063 0.000 0.915 245 Q HN 0.465 nan 8.270 nan 0.000 0.416 246 D N -1.052 119.397 120.400 0.082 0.000 2.183 246 D HA -0.088 4.549 4.640 -0.005 0.000 0.203 246 D C 1.937 178.267 176.300 0.050 0.000 0.969 246 D CA 1.091 55.126 54.000 0.059 0.000 0.842 246 D CB -0.075 40.762 40.800 0.061 0.000 0.957 246 D HN 0.187 nan 8.370 nan 0.000 0.484 247 V N 1.563 121.514 119.914 0.061 0.000 2.252 247 V HA -0.255 3.862 4.120 -0.005 0.000 0.249 247 V C 2.561 178.714 176.094 0.098 0.000 1.056 247 V CA 1.335 63.646 62.300 0.017 0.000 1.022 247 V CB -0.575 31.218 31.823 -0.050 0.000 0.641 247 V HN 0.142 nan 8.190 nan 0.000 0.445 248 L N 0.525 121.852 121.223 0.174 0.000 2.012 248 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 248 L C 2.097 178.966 176.870 -0.002 0.000 1.073 248 L CA 2.229 57.109 54.840 0.067 0.000 0.748 248 L CB -1.030 40.960 42.059 -0.115 0.000 0.891 248 L HN 0.322 nan 8.230 nan 0.000 0.431 249 D N -0.603 119.799 120.400 0.004 0.000 2.144 249 D HA -0.181 4.456 4.640 -0.005 0.000 0.199 249 D C 2.363 178.666 176.300 0.004 0.000 0.984 249 D CA 1.423 55.420 54.000 -0.006 0.000 0.834 249 D CB -0.181 40.620 40.800 0.001 0.000 0.955 249 D HN 0.379 nan 8.370 nan 0.000 0.465 250 L N 0.073 121.306 121.223 0.015 0.000 2.017 250 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 250 L C 2.521 179.409 176.870 0.030 0.000 1.073 250 L CA 0.673 55.523 54.840 0.017 0.000 0.745 250 L CB -0.298 41.768 42.059 0.011 0.000 0.894 250 L HN 0.052 nan 8.230 nan 0.000 0.432 251 L N -0.614 120.632 121.223 0.038 0.000 2.017 251 L HA -0.252 4.085 4.340 -0.005 0.000 0.208 251 L C 2.474 179.361 176.870 0.028 0.000 1.073 251 L CA 1.241 56.111 54.840 0.050 0.000 0.745 251 L CB -0.445 41.658 42.059 0.074 0.000 0.894 251 L HN 0.260 nan 8.230 nan 0.000 0.432 252 L N -0.578 120.643 121.223 -0.002 0.000 2.131 252 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 252 L C 2.780 179.650 176.870 -0.000 0.000 1.092 252 L CA 0.945 55.774 54.840 -0.017 0.000 0.759 252 L CB -0.749 41.283 42.059 -0.045 0.000 0.903 252 L HN 0.259 nan 8.230 nan 0.000 0.435 253 A N -0.271 122.554 122.820 0.007 0.000 2.015 253 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 253 A C 2.212 179.811 177.584 0.024 0.000 1.163 253 A CA 1.262 53.305 52.037 0.009 0.000 0.646 253 A CB -0.351 18.652 19.000 0.005 0.000 0.806 253 A HN 0.378 nan 8.150 nan 0.000 0.448 254 M N -0.261 119.367 119.600 0.047 0.000 2.558 254 M HA 0.151 4.628 4.480 -0.005 0.000 0.255 254 M C 1.035 177.387 176.300 0.087 0.000 1.113 254 M CA 0.246 55.599 55.300 0.089 0.000 1.097 254 M CB -0.185 32.510 32.600 0.158 0.000 1.426 254 M HN 0.392 nan 8.290 nan 0.000 0.488 255 A N 0.704 123.554 122.820 0.050 0.000 2.304 255 A HA 0.238 4.555 4.320 -0.005 0.000 0.271 255 A C 0.718 178.319 177.584 0.028 0.000 1.091 255 A CA -0.537 51.521 52.037 0.035 0.000 0.812 255 A CB 0.342 19.348 19.000 0.010 0.000 1.056 255 A HN 0.260 nan 8.150 nan 0.000 0.489 256 N N -0.704 118.011 118.700 0.025 0.000 2.244 256 N HA -0.064 4.673 4.740 -0.005 0.000 0.183 256 N C 0.577 176.092 175.510 0.008 0.000 1.016 256 N CA 1.768 54.830 53.050 0.019 0.000 0.866 256 N CB -0.395 38.102 38.487 0.018 0.000 0.980 256 N HN 0.711 nan 8.380 nan 0.000 0.430 257 V N -4.453 115.462 119.914 0.001 0.000 2.962 257 V HA 0.762 4.878 4.120 -0.005 0.000 0.313 257 V C 0.055 176.142 176.094 -0.012 0.000 1.099 257 V CA -1.412 60.884 62.300 -0.005 0.000 0.971 257 V CB 1.060 32.878 31.823 -0.008 0.000 1.028 257 V HN 0.033 nan 8.190 nan 0.000 0.430 258 K N 2.449 122.840 120.400 -0.014 0.000 2.412 258 K HA 0.663 4.980 4.320 -0.005 0.000 0.281 258 K C -0.605 175.979 176.600 -0.027 0.000 1.027 258 K CA 0.239 56.514 56.287 -0.020 0.000 0.989 258 K CB -0.042 32.447 32.500 -0.017 0.000 0.935 258 K HN 0.797 nan 8.250 nan 0.000 0.475 259 I N 2.703 123.251 120.570 -0.036 0.000 2.499 259 I HA 0.235 4.402 4.170 -0.005 0.000 0.288 259 I C -0.733 175.350 176.117 -0.057 0.000 1.048 259 I CA -1.097 60.174 61.300 -0.049 0.000 1.062 259 I CB 2.324 40.288 38.000 -0.060 0.000 1.238 259 I HN 0.682 nan 8.210 nan 0.000 0.426 260 D N 3.895 124.262 120.400 -0.055 0.000 2.312 260 D HA 0.378 5.015 4.640 -0.005 0.000 0.248 260 D C -0.297 175.956 176.300 -0.078 0.000 1.086 260 D CA -0.036 53.930 54.000 -0.058 0.000 0.948 260 D CB 1.768 42.541 40.800 -0.045 0.000 1.162 260 D HN 0.355 nan 8.370 nan 0.000 0.446 261 T N 0.619 115.125 114.554 -0.080 0.000 2.829 261 T HA 0.446 4.793 4.350 -0.005 0.000 0.280 261 T C -0.262 174.394 174.700 -0.075 0.000 0.999 261 T CA -0.725 61.314 62.100 -0.102 0.000 0.983 261 T CB 1.833 70.630 68.868 -0.119 0.000 0.968 261 T HN 0.347 nan 8.240 nan 0.000 0.446 262 E N 2.455 122.610 120.200 -0.076 0.000 2.308 262 E HA 0.447 4.794 4.350 -0.005 0.000 0.275 262 E C -1.286 175.288 176.600 -0.043 0.000 0.890 262 E CA -0.920 55.450 56.400 -0.051 0.000 0.754 262 E CB 1.593 31.267 29.700 -0.043 0.000 1.207 262 E HN 0.437 nan 8.360 nan 0.000 0.426 263 L N 4.254 125.460 121.223 -0.028 0.000 2.462 263 L HA 0.261 4.598 4.340 -0.005 0.000 0.272 263 L C -0.650 176.213 176.870 -0.012 0.000 1.166 263 L CA 0.227 55.058 54.840 -0.015 0.000 0.880 263 L CB 0.422 42.475 42.059 -0.011 0.000 1.142 263 L HN 0.493 nan 8.230 nan 0.000 0.473 264 N N 6.408 125.107 118.700 -0.003 0.000 2.546 264 N HA 0.411 5.148 4.740 -0.005 0.000 0.238 264 N C -2.125 173.382 175.510 -0.004 0.000 0.984 264 N CA -2.371 50.678 53.050 -0.003 0.000 0.935 264 N CB 1.405 39.895 38.487 0.004 0.000 1.122 264 N HN 0.356 nan 8.380 nan 0.000 0.510 265 P HA -0.074 nan 4.420 nan 0.000 0.221 265 P C 1.160 178.446 177.300 -0.023 0.000 1.145 265 P CA 0.944 64.033 63.100 -0.018 0.000 0.795 265 P CB 0.324 32.011 31.700 -0.021 0.000 0.775 266 L N -1.016 120.196 121.223 -0.019 0.000 2.456 266 L HA -0.108 4.229 4.340 -0.005 0.000 0.224 266 L C 2.189 179.045 176.870 -0.023 0.000 1.148 266 L CA 0.992 55.819 54.840 -0.022 0.000 0.825 266 L CB -0.703 41.346 42.059 -0.017 0.000 0.937 266 L HN -0.040 nan 8.230 nan 0.000 0.450 267 Q N -0.150 119.642 119.800 -0.013 0.000 2.425 267 Q HA 0.191 4.528 4.340 -0.005 0.000 0.204 267 Q C 0.506 176.496 176.000 -0.017 0.000 0.933 267 Q CA 0.343 56.142 55.803 -0.008 0.000 0.939 267 Q CB 0.282 29.035 28.738 0.026 0.000 1.044 267 Q HN 0.452 nan 8.270 nan 0.000 0.513 268 L N 1.414 122.618 121.223 -0.032 0.000 2.371 268 L HA 0.231 4.568 4.340 -0.005 0.000 0.272 268 L C 0.327 177.137 176.870 -0.100 0.000 1.124 268 L CA -0.195 54.614 54.840 -0.051 0.000 0.816 268 L CB 0.630 42.657 42.059 -0.054 0.000 1.129 268 L HN -0.167 nan 8.230 nan 0.000 0.448 269 R N 2.210 122.630 120.500 -0.133 0.000 2.598 269 R HA 0.316 4.653 4.340 -0.005 0.000 0.279 269 R C -1.519 174.524 176.300 -0.429 0.000 0.984 269 R CA -1.348 54.585 56.100 -0.278 0.000 0.999 269 R CB 0.622 30.813 30.300 -0.182 0.000 1.114 269 R HN 0.339 nan 8.270 nan 0.000 0.493 270 P HA -0.107 nan 4.420 nan 0.000 0.216 270 P C -0.284 176.676 177.300 -0.566 0.000 1.150 270 P CA 1.152 63.820 63.100 -0.721 0.000 0.837 270 P CB 0.362 31.391 31.700 -1.118 0.000 0.786 271 S N -1.362 113.963 115.700 -0.626 0.000 2.543 271 S HA 0.443 4.910 4.470 -0.005 0.000 0.271 271 S C -1.780 172.838 174.600 0.030 0.000 1.148 271 S CA -0.707 57.383 58.200 -0.183 0.000 0.914 271 S CB 1.212 64.397 63.200 -0.025 0.000 1.096 271 S HN 0.004 nan 8.310 nan 0.000 0.471 272 E N 2.971 123.213 120.200 0.069 0.000 2.331 272 E HA 0.550 4.897 4.350 -0.005 0.000 0.275 272 E C -1.343 175.324 176.600 0.111 0.000 0.895 272 E CA -0.848 55.625 56.400 0.122 0.000 0.753 272 E CB 1.798 31.539 29.700 0.068 0.000 1.216 272 E HN 0.473 nan 8.360 nan 0.000 0.434 273 V N 5.898 125.887 119.914 0.125 0.000 2.493 273 V HA 0.048 4.165 4.120 -0.005 0.000 0.292 273 V C -1.578 174.565 176.094 0.083 0.000 1.016 273 V CA -0.659 61.703 62.300 0.102 0.000 1.097 273 V CB 0.685 32.569 31.823 0.102 0.000 0.947 273 V HN 0.759 nan 8.190 nan 0.000 0.479 274 P HA 0.015 nan 4.420 nan 0.000 0.217 274 P C 0.378 177.719 177.300 0.068 0.000 1.151 274 P CA 0.931 64.070 63.100 0.064 0.000 0.828 274 P CB 0.279 32.012 31.700 0.056 0.000 0.788 275 T N 0.068 114.665 114.554 0.071 0.000 3.172 275 T HA 0.534 4.881 4.350 -0.005 0.000 0.320 275 T C -1.020 173.734 174.700 0.090 0.000 1.085 275 T CA -0.421 61.724 62.100 0.074 0.000 1.052 275 T CB 1.033 69.939 68.868 0.064 0.000 1.107 275 T HN -0.219 nan 8.240 nan 0.000 0.458 276 L N 4.447 125.736 121.223 0.110 0.000 2.404 276 L HA 0.694 5.030 4.340 -0.005 0.000 0.272 276 L C -1.019 176.000 176.870 0.249 0.000 0.980 276 L CA -0.714 54.243 54.840 0.195 0.000 0.836 276 L CB 1.580 43.744 42.059 0.175 0.000 1.238 276 L HN 0.559 nan 8.230 nan 0.000 0.408 277 I N 2.191 122.893 120.570 0.220 0.000 2.571 277 I HA 0.538 4.705 4.170 -0.005 0.000 0.289 277 I C 0.058 176.117 176.117 -0.097 0.000 1.115 277 I CA -0.463 60.857 61.300 0.034 0.000 1.045 277 I CB 2.298 40.300 38.000 0.003 0.000 1.238 277 I HN 0.614 nan 8.210 nan 0.000 0.424 278 G N 2.494 110.970 108.800 -0.541 0.000 2.454 278 G HA2 0.485 4.442 3.960 -0.005 0.000 0.329 278 G HA3 0.485 4.442 3.960 -0.005 0.000 0.329 278 G C -0.926 173.763 174.900 -0.353 0.000 1.177 278 G CA -0.460 44.251 45.100 -0.648 0.000 0.951 278 G HN 0.469 nan 8.290 nan 0.000 0.485 279 S N -0.433 115.154 115.700 -0.188 0.000 2.489 279 S HA 0.162 4.628 4.470 -0.005 0.000 0.277 279 S C 0.920 175.493 174.600 -0.045 0.000 1.230 279 S CA -0.710 57.438 58.200 -0.088 0.000 1.053 279 S CB 0.342 63.518 63.200 -0.039 0.000 0.955 279 S HN 0.649 nan 8.310 nan 0.000 0.488 280 N N 4.404 123.105 118.700 0.002 0.000 2.251 280 N HA 0.060 4.797 4.740 -0.005 0.000 0.217 280 N C 0.941 176.529 175.510 0.130 0.000 1.124 280 N CA -0.270 52.836 53.050 0.093 0.000 0.843 280 N CB 0.083 38.690 38.487 0.201 0.000 1.024 280 N HN 0.708 nan 8.380 nan 0.000 0.501 281 K N 1.350 121.802 120.400 0.086 0.000 2.063 281 K HA -0.112 4.205 4.320 -0.005 0.000 0.208 281 K C 2.028 178.699 176.600 0.117 0.000 1.048 281 K CA 0.952 57.291 56.287 0.087 0.000 0.928 281 K CB 0.009 32.541 32.500 0.052 0.000 0.713 281 K HN 0.172 nan 8.250 nan 0.000 0.442 282 R N 0.468 121.045 120.500 0.127 0.000 2.073 282 R HA -0.154 4.182 4.340 -0.005 0.000 0.234 282 R C 2.435 178.918 176.300 0.305 0.000 1.134 282 R CA 1.510 57.712 56.100 0.171 0.000 0.952 282 R CB -0.358 29.997 30.300 0.091 0.000 0.850 282 R HN 0.286 nan 8.270 nan 0.000 0.433 283 L N 1.525 122.939 121.223 0.318 0.000 2.017 283 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 283 L C 1.846 178.834 176.870 0.197 0.000 1.073 283 L CA 1.908 56.885 54.840 0.228 0.000 0.745 283 L CB -0.361 41.760 42.059 0.104 0.000 0.894 283 L HN 0.062 nan 8.230 nan 0.000 0.432 284 K N -0.490 120.051 120.400 0.235 0.000 2.057 284 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 284 K C 1.778 178.458 176.600 0.134 0.000 1.049 284 K CA 1.596 58.011 56.287 0.213 0.000 0.931 284 K CB -0.348 32.258 32.500 0.176 0.000 0.714 284 K HN 0.394 nan 8.250 nan 0.000 0.440 285 D N 0.352 120.825 120.400 0.121 0.000 2.117 285 D HA -0.077 4.560 4.640 -0.005 0.000 0.198 285 D C 1.892 178.240 176.300 0.079 0.000 0.982 285 D CA 1.086 55.138 54.000 0.087 0.000 0.828 285 D CB -0.122 40.729 40.800 0.085 0.000 0.967 285 D HN -0.007 nan 8.370 nan 0.000 0.464 286 S N -0.832 114.939 115.700 0.119 0.000 2.428 286 S HA -0.071 4.395 4.470 -0.005 0.000 0.230 286 S C 1.924 176.541 174.600 0.029 0.000 1.014 286 S CA 1.549 59.809 58.200 0.100 0.000 0.957 286 S CB 0.072 63.375 63.200 0.172 0.000 0.784 286 S HN 0.525 nan 8.310 nan 0.000 0.499 287 T N -3.673 110.905 114.554 0.040 0.000 2.969 287 T HA 0.448 4.795 4.350 -0.005 0.000 0.258 287 T C 1.398 176.123 174.700 0.041 0.000 0.962 287 T CA 0.785 62.908 62.100 0.039 0.000 0.903 287 T CB 0.357 69.290 68.868 0.109 0.000 1.177 287 T HN 0.481 nan 8.240 nan 0.000 0.511 288 G N 1.106 109.945 108.800 0.065 0.000 2.168 288 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.263 288 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.263 288 G C -0.030 174.949 174.900 0.131 0.000 0.977 288 G CA 0.079 45.218 45.100 0.064 0.000 0.659 288 G HN 0.779 nan 8.290 nan 0.000 0.533 289 W N 1.052 122.357 121.300 0.007 0.000 2.193 289 W HA 0.585 5.242 4.660 -0.005 0.000 0.338 289 W C 0.206 176.728 176.519 0.005 0.000 1.310 289 W CA 0.304 57.657 57.345 0.014 0.000 1.243 289 W CB 0.539 30.007 29.460 0.014 0.000 1.165 289 W HN 0.073 nan 8.180 nan 0.000 0.566 290 K N 6.036 125.930 120.400 -0.844 0.000 2.501 290 K HA 0.392 4.709 4.320 -0.005 0.000 0.252 290 K C -2.573 173.198 176.600 -1.381 0.000 0.934 290 K CA -1.941 53.769 56.287 -0.963 0.000 0.797 290 K CB 1.762 34.005 32.500 -0.428 0.000 1.270 290 K HN 0.067 nan 8.250 nan 0.000 0.431 291 P HA 0.144 nan 4.420 nan 0.000 0.268 291 P C -0.143 176.930 177.300 -0.378 0.000 1.204 291 P CA -0.246 62.428 63.100 -0.710 0.000 0.768 291 P CB 0.791 32.257 31.700 -0.389 0.000 0.842 292 R N 2.048 122.404 120.500 -0.240 0.000 2.221 292 R HA 0.292 4.629 4.340 -0.005 0.000 0.195 292 R C 0.621 176.873 176.300 -0.081 0.000 0.956 292 R CA 0.277 56.290 56.100 -0.146 0.000 1.064 292 R CB 0.060 30.294 30.300 -0.110 0.000 1.049 292 R HN 0.448 nan 8.270 nan 0.000 0.534 293 I N 4.838 125.374 120.570 -0.057 0.000 2.297 293 I HA 0.191 4.358 4.170 -0.005 0.000 0.291 293 I C -2.039 174.075 176.117 -0.004 0.000 1.033 293 I CA -2.098 59.192 61.300 -0.017 0.000 1.253 293 I CB 1.463 39.463 38.000 -0.000 0.000 1.396 293 I HN -0.203 nan 8.210 nan 0.000 0.476 294 P HA 0.002 nan 4.420 nan 0.000 0.272 294 P C 0.672 177.987 177.300 0.025 0.000 1.223 294 P CA -0.457 62.647 63.100 0.007 0.000 0.784 294 P CB 1.116 32.815 31.700 -0.002 0.000 0.923 295 L N 2.450 123.691 121.223 0.030 0.000 2.013 295 L HA -0.212 4.125 4.340 -0.005 0.000 0.212 295 L C 2.094 178.973 176.870 0.014 0.000 1.073 295 L CA 2.022 56.876 54.840 0.023 0.000 0.753 295 L CB -1.146 40.925 42.059 0.020 0.000 0.890 295 L HN 0.400 nan 8.230 nan 0.000 0.432 296 E N -0.773 119.437 120.200 0.017 0.000 2.204 296 E HA -0.263 4.084 4.350 -0.005 0.000 0.195 296 E C 2.105 178.747 176.600 0.070 0.000 0.990 296 E CA 1.114 57.530 56.400 0.028 0.000 0.821 296 E CB -0.079 29.623 29.700 0.003 0.000 0.750 296 E HN 0.501 nan 8.360 nan 0.000 0.477 297 K N 0.439 120.877 120.400 0.064 0.000 2.031 297 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 297 K C 2.210 178.896 176.600 0.143 0.000 1.049 297 K CA 1.277 57.632 56.287 0.114 0.000 0.939 297 K CB 0.104 32.646 32.500 0.071 0.000 0.717 297 K HN -0.064 nan 8.250 nan 0.000 0.438 298 S N 1.595 117.346 115.700 0.085 0.000 2.359 298 S HA -0.144 4.323 4.470 -0.005 0.000 0.224 298 S C 1.904 176.546 174.600 0.071 0.000 1.035 298 S CA 1.343 59.584 58.200 0.069 0.000 1.018 298 S CB -0.293 62.935 63.200 0.046 0.000 0.876 298 S HN 0.257 nan 8.310 nan 0.000 0.448 299 L N -0.129 121.133 121.223 0.066 0.000 2.056 299 L HA -0.078 4.259 4.340 -0.005 0.000 0.207 299 L C 2.286 179.232 176.870 0.125 0.000 1.078 299 L CA 1.190 56.067 54.840 0.062 0.000 0.749 299 L CB -0.548 41.533 42.059 0.037 0.000 0.901 299 L HN 0.236 nan 8.230 nan 0.000 0.433 300 F N 1.416 121.375 119.950 0.015 0.000 2.065 300 F HA -0.271 4.253 4.527 -0.005 0.000 0.298 300 F C 2.441 178.263 175.800 0.037 0.000 1.112 300 F CA 1.915 59.930 58.000 0.024 0.000 1.212 300 F CB -0.275 38.735 39.000 0.016 0.000 0.975 300 F HN 0.074 nan 8.300 nan 0.000 0.476 301 E N 0.179 120.366 120.200 -0.022 0.000 2.110 301 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 301 E C 2.356 178.893 176.600 -0.105 0.000 0.988 301 E CA 1.503 57.832 56.400 -0.119 0.000 0.804 301 E CB -0.262 29.453 29.700 0.026 0.000 0.745 301 E HN 0.490 nan 8.360 nan 0.000 0.458 302 I N 1.030 121.585 120.570 -0.024 0.000 2.127 302 I HA -0.325 3.842 4.170 -0.005 0.000 0.241 302 I C 2.390 178.544 176.117 0.060 0.000 1.075 302 I CA 1.154 62.467 61.300 0.022 0.000 1.334 302 I CB -0.303 37.740 38.000 0.072 0.000 1.040 302 I HN 0.124 nan 8.210 nan 0.000 0.405 303 L N 0.046 121.280 121.223 0.019 0.000 2.013 303 L HA -0.274 4.063 4.340 -0.005 0.000 0.212 303 L C 2.833 179.659 176.870 -0.073 0.000 1.073 303 L CA 1.333 56.182 54.840 0.016 0.000 0.753 303 L CB -0.692 41.350 42.059 -0.030 0.000 0.890 303 L HN 0.362 nan 8.230 nan 0.000 0.432 304 Q N -0.290 119.340 119.800 -0.282 0.000 2.135 304 Q HA -0.197 4.139 4.340 -0.005 0.000 0.204 304 Q C 2.476 178.387 176.000 -0.148 0.000 0.981 304 Q CA 1.981 57.614 55.803 -0.284 0.000 0.856 304 Q CB -0.549 27.927 28.738 -0.437 0.000 0.902 304 Q HN 0.678 nan 8.270 nan 0.000 0.425 305 S N -0.514 115.099 115.700 -0.145 0.000 2.382 305 S HA -0.159 4.308 4.470 -0.005 0.000 0.228 305 S C 1.919 176.382 174.600 -0.228 0.000 1.027 305 S CA 0.940 59.026 58.200 -0.190 0.000 0.991 305 S CB -0.561 62.492 63.200 -0.244 0.000 0.823 305 S HN 0.330 nan 8.310 nan 0.000 0.469 306 Y N 1.818 122.086 120.300 -0.054 0.000 2.314 306 Y HA 0.225 4.772 4.550 -0.005 0.000 0.293 306 Y C 2.825 178.702 175.900 -0.039 0.000 1.129 306 Y CA 0.884 58.962 58.100 -0.038 0.000 1.201 306 Y CB -0.245 38.197 38.460 -0.030 0.000 0.999 306 Y HN 0.186 nan 8.280 nan 0.000 0.541 307 R N -0.184 120.363 120.500 0.077 0.000 2.148 307 R HA -0.102 4.234 4.340 -0.005 0.000 0.223 307 R C 1.370 177.673 176.300 0.006 0.000 1.088 307 R CA 1.139 57.257 56.100 0.031 0.000 0.985 307 R CB -0.157 30.140 30.300 -0.005 0.000 0.880 307 R HN 0.404 nan 8.270 nan 0.000 0.451 308 Q N -0.292 119.495 119.800 -0.021 0.000 2.246 308 Q HA 0.314 4.650 4.340 -0.005 0.000 0.202 308 Q C -0.442 175.542 176.000 -0.026 0.000 0.883 308 Q CA 0.162 55.948 55.803 -0.028 0.000 0.952 308 Q CB 1.227 29.939 28.738 -0.044 0.000 1.078 308 Q HN 0.319 nan 8.270 nan 0.000 0.493 309 A N 0.000 122.811 122.820 -0.015 0.000 2.254 309 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 309 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 309 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 309 A HN 0.000 nan 8.150 nan 0.000 0.486