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 1va4_1_B DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.164 174.600 -0.727 0.000 1.055 1 S CA 0.000 57.730 58.200 -0.783 0.000 1.107 1 S CB 0.000 62.378 63.200 -1.370 0.000 0.593 2 T N -0.256 114.157 114.554 -0.236 0.000 2.896 2 T HA 0.902 5.252 4.350 -0.000 0.000 0.297 2 T C -0.959 173.960 174.700 0.365 0.000 1.108 2 T CA -0.896 61.249 62.100 0.075 0.000 1.004 2 T CB 1.380 70.281 68.868 0.054 0.000 1.159 2 T HN 0.846 nan 8.240 nan 0.000 0.499 3 F N -0.529 119.525 119.950 0.174 0.000 2.629 3 F HA 0.866 5.393 4.527 -0.000 0.000 0.316 3 F C -1.703 174.090 175.800 -0.013 0.000 1.081 3 F CA -1.598 56.370 58.000 -0.054 0.000 0.954 3 F CB 1.243 39.896 39.000 -0.578 0.000 1.337 3 F HN 0.449 nan 8.300 nan 0.000 0.474 4 V N 2.621 122.578 119.914 0.071 0.000 2.357 4 V HA 0.703 4.823 4.120 -0.000 0.000 0.284 4 V C 0.514 176.668 176.094 0.100 0.000 1.018 4 V CA -0.623 61.669 62.300 -0.014 0.000 0.841 4 V CB 0.509 32.364 31.823 0.054 0.000 0.991 4 V HN 1.158 nan 8.190 nan 0.000 0.437 5 A N 4.108 126.924 122.820 -0.006 0.000 2.386 5 A HA 0.286 4.606 4.320 -0.000 0.000 0.246 5 A C 1.541 179.187 177.584 0.103 0.000 1.089 5 A CA 0.092 52.206 52.037 0.129 0.000 0.790 5 A CB 0.110 19.156 19.000 0.078 0.000 1.042 5 A HN 0.939 nan 8.150 nan 0.000 0.497 6 K N -0.154 120.312 120.400 0.109 0.000 2.089 6 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 6 K C 0.980 177.620 176.600 0.066 0.000 1.048 6 K CA 2.292 58.629 56.287 0.083 0.000 0.926 6 K CB -0.176 32.370 32.500 0.077 0.000 0.714 6 K HN 0.889 nan 8.250 nan 0.000 0.448 7 D N -1.876 118.561 120.400 0.062 0.000 2.349 7 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 7 D C 0.988 177.316 176.300 0.047 0.000 1.029 7 D CA 0.879 54.910 54.000 0.053 0.000 0.879 7 D CB 0.370 41.203 40.800 0.055 0.000 0.906 7 D HN 0.451 nan 8.370 nan 0.000 0.528 8 G N -0.715 108.111 108.800 0.044 0.000 2.179 8 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 8 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 8 G C 0.358 175.268 174.900 0.017 0.000 0.990 8 G CA 0.102 45.222 45.100 0.034 0.000 0.646 8 G HN 0.415 nan 8.290 nan 0.000 0.517 9 T N 1.656 116.217 114.554 0.011 0.000 2.817 9 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 9 T C 0.446 175.096 174.700 -0.084 0.000 0.958 9 T CA 0.523 62.618 62.100 -0.010 0.000 1.157 9 T CB 1.279 70.155 68.868 0.013 0.000 0.898 9 T HN 0.501 nan 8.240 nan 0.000 0.536 10 Q N 4.006 123.768 119.800 -0.064 0.000 2.288 10 Q HA 0.260 4.600 4.340 -0.000 0.000 0.258 10 Q C -0.793 175.129 176.000 -0.130 0.000 0.957 10 Q CA -0.415 55.324 55.803 -0.107 0.000 0.919 10 Q CB 0.352 29.076 28.738 -0.024 0.000 1.185 10 Q HN 0.477 nan 8.270 nan 0.000 0.408 11 I N 5.001 125.376 120.570 -0.326 0.000 2.378 11 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 11 I C -0.538 175.610 176.117 0.052 0.000 0.992 11 I CA -0.733 60.436 61.300 -0.219 0.000 1.154 11 I CB 0.859 38.479 38.000 -0.633 0.000 1.315 11 I HN 0.706 nan 8.210 nan 0.000 0.448 12 Y N 8.550 128.921 120.300 0.118 0.000 2.299 12 Y HA 0.525 5.075 4.550 -0.000 0.000 0.326 12 Y C -0.701 175.420 175.900 0.368 0.000 1.164 12 Y CA -0.324 57.870 58.100 0.158 0.000 1.234 12 Y CB 0.880 39.393 38.460 0.088 0.000 1.219 12 Y HN 0.421 nan 8.280 nan 0.000 0.497 13 F N 2.480 122.114 119.950 -0.527 0.000 2.662 13 F HA 0.708 5.235 4.527 -0.000 0.000 0.312 13 F C -1.989 173.499 175.800 -0.521 0.000 1.113 13 F CA -1.588 56.240 58.000 -0.287 0.000 0.951 13 F CB 1.349 40.400 39.000 0.085 0.000 1.344 13 F HN 0.291 nan 8.300 nan 0.000 0.462 14 K N 0.794 121.120 120.400 -0.122 0.000 2.203 14 K HA 0.473 4.792 4.320 -0.000 0.000 0.251 14 K C -1.842 174.749 176.600 -0.015 0.000 0.944 14 K CA -0.941 55.196 56.287 -0.250 0.000 0.829 14 K CB 1.944 34.138 32.500 -0.511 0.000 1.125 14 K HN 0.694 nan 8.250 nan 0.000 0.430 15 D N 2.263 122.690 120.400 0.045 0.000 2.402 15 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 15 D C -1.518 175.000 176.300 0.362 0.000 1.294 15 D CA -0.399 53.736 54.000 0.225 0.000 0.948 15 D CB 0.595 41.608 40.800 0.355 0.000 1.202 15 D HN 0.302 nan 8.370 nan 0.000 0.561 16 W N 3.089 124.463 121.300 0.124 0.000 2.632 16 W HA 0.668 5.328 4.660 -0.000 0.000 0.328 16 W C 0.945 177.521 176.519 0.094 0.000 1.044 16 W CA -0.418 56.982 57.345 0.093 0.000 1.225 16 W CB 1.259 30.772 29.460 0.088 0.000 1.396 16 W HN 0.663 nan 8.180 nan 0.000 0.499 17 G N 1.414 110.373 108.800 0.265 0.000 2.693 17 G HA2 0.131 4.091 3.960 -0.000 0.000 0.226 17 G HA3 0.131 4.091 3.960 -0.000 0.000 0.226 17 G C -0.464 174.513 174.900 0.129 0.000 1.354 17 G CA -0.202 44.997 45.100 0.165 0.000 0.873 17 G HN 1.272 nan 8.290 nan 0.000 0.562 18 S N -1.300 114.454 115.700 0.089 0.000 2.618 18 S HA 1.091 5.561 4.470 -0.000 0.000 0.277 18 S C 0.450 175.066 174.600 0.027 0.000 1.138 18 S CA 0.623 58.858 58.200 0.058 0.000 0.844 18 S CB 1.722 64.941 63.200 0.031 0.000 1.127 18 S HN 3.169 nan 8.310 nan 0.000 0.474 19 G N 0.896 109.704 108.800 0.012 0.000 2.352 19 G HA2 0.095 4.055 3.960 -0.000 0.000 0.324 19 G HA3 0.095 4.055 3.960 -0.000 0.000 0.324 19 G C -1.660 173.255 174.900 0.025 0.000 1.249 19 G CA -1.052 44.030 45.100 -0.030 0.000 1.053 19 G HN 0.768 nan 8.290 nan 0.000 0.492 20 K N 1.596 122.015 120.400 0.032 0.000 2.448 20 K HA 0.322 4.642 4.320 -0.000 0.000 0.278 20 K C -2.213 174.496 176.600 0.181 0.000 1.009 20 K CA -0.930 55.425 56.287 0.112 0.000 0.995 20 K CB 1.040 33.639 32.500 0.166 0.000 0.917 20 K HN 0.364 nan 8.250 nan 0.000 0.481 21 P HA 0.219 nan 4.420 nan 0.000 0.288 21 P C -0.740 176.580 177.300 0.035 0.000 1.267 21 P CA -0.574 62.575 63.100 0.083 0.000 0.815 21 P CB 0.981 32.700 31.700 0.031 0.000 0.989 22 V N 4.359 124.275 119.914 0.004 0.000 2.443 22 V HA 0.367 4.486 4.120 -0.000 0.000 0.293 22 V C -0.035 175.894 176.094 -0.275 0.000 1.021 22 V CA -0.583 61.605 62.300 -0.186 0.000 0.848 22 V CB 1.651 33.353 31.823 -0.200 0.000 0.998 22 V HN 0.463 nan 8.190 nan 0.000 0.424 23 L N 5.419 126.412 121.223 -0.384 0.000 2.305 23 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 23 L C -1.373 175.221 176.870 -0.461 0.000 1.013 23 L CA -0.275 54.407 54.840 -0.262 0.000 0.819 23 L CB 1.179 43.143 42.059 -0.159 0.000 1.227 23 L HN 0.500 nan 8.230 nan 0.000 0.417 24 F N 2.934 122.670 119.950 -0.357 0.000 2.436 24 F HA 0.414 4.941 4.527 -0.000 0.000 0.340 24 F C 0.463 176.023 175.800 -0.400 0.000 1.113 24 F CA -0.330 57.209 58.000 -0.769 0.000 1.022 24 F CB 2.100 40.109 39.000 -1.651 0.000 1.128 24 F HN 0.338 nan 8.300 nan 0.000 0.466 25 S N 2.750 118.447 115.700 -0.004 0.000 2.640 25 S HA 0.352 4.822 4.470 -0.000 0.000 0.320 25 S C -0.612 174.205 174.600 0.362 0.000 1.097 25 S CA -0.790 57.441 58.200 0.051 0.000 1.092 25 S CB -0.306 62.995 63.200 0.170 0.000 0.988 25 S HN 0.713 nan 8.310 nan 0.000 0.470 26 H N 2.610 121.872 119.070 0.320 0.000 2.660 26 H HA 0.669 5.225 4.556 -0.000 0.000 0.374 26 H C 0.950 176.344 175.328 0.110 0.000 1.291 26 H CA 0.050 56.256 56.048 0.265 0.000 1.437 26 H CB -0.053 29.699 29.762 -0.018 0.000 1.509 26 H HN 0.574 nan 8.280 nan 0.000 0.614 27 G N -0.974 108.032 108.800 0.344 0.000 2.535 27 G HA2 0.146 4.106 3.960 -0.000 0.000 0.282 27 G HA3 0.146 4.106 3.960 -0.000 0.000 0.282 27 G C -1.184 173.836 174.900 0.200 0.000 1.350 27 G CA -0.995 44.238 45.100 0.222 0.000 1.039 27 G HN 0.767 nan 8.290 nan 0.000 0.509 28 W N -0.071 121.210 121.300 -0.031 0.000 2.216 28 W HA 0.413 5.073 4.660 -0.000 0.000 0.326 28 W C 0.906 177.400 176.519 -0.042 0.000 1.319 28 W CA 0.059 57.367 57.345 -0.062 0.000 1.213 28 W CB -0.066 29.468 29.460 0.124 0.000 1.171 28 W HN 0.510 nan 8.180 nan 0.000 0.557 29 L N 2.457 123.480 121.223 -0.333 0.000 3.803 29 L HA -0.345 3.995 4.340 -0.000 0.000 0.407 29 L C 0.625 177.420 176.870 -0.124 0.000 0.735 29 L CA 0.618 55.278 54.840 -0.299 0.000 2.621 29 L CB -1.829 39.881 42.059 -0.582 0.000 1.075 29 L HN 0.472 nan 8.230 nan 0.000 0.644 30 L N -0.129 121.001 121.223 -0.154 0.000 2.805 30 L HA 0.654 4.994 4.340 -0.000 0.000 0.242 30 L C 0.201 176.750 176.870 -0.535 0.000 1.180 30 L CA -0.060 54.635 54.840 -0.243 0.000 1.001 30 L CB 0.482 42.431 42.059 -0.185 0.000 1.864 30 L HN 0.211 nan 8.230 nan 0.000 0.551 31 D N -2.129 117.846 120.400 -0.707 0.000 2.946 31 D HA 0.256 4.896 4.640 -0.000 0.000 0.337 31 D C 0.199 176.183 176.300 -0.526 0.000 1.332 31 D CA -0.037 53.394 54.000 -0.949 0.000 0.935 31 D CB 0.736 41.313 40.800 -0.371 0.000 1.440 31 D HN 0.410 nan 8.370 nan 0.000 0.540 32 A N -0.405 122.312 122.820 -0.172 0.000 2.070 32 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 32 A C 1.278 178.862 177.584 0.000 0.000 1.159 32 A CA 1.865 53.949 52.037 0.079 0.000 0.656 32 A CB -0.908 18.189 19.000 0.162 0.000 0.800 32 A HN 0.504 nan 8.150 nan 0.000 0.453 33 D N 0.023 120.369 120.400 -0.089 0.000 2.309 33 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 33 D C 1.905 178.123 176.300 -0.138 0.000 0.968 33 D CA 1.509 55.454 54.000 -0.091 0.000 0.882 33 D CB -0.466 40.287 40.800 -0.078 0.000 0.918 33 D HN 0.811 nan 8.370 nan 0.000 0.503 34 M N -2.528 116.913 119.600 -0.265 0.000 2.446 34 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 34 M C 1.169 177.182 176.300 -0.478 0.000 1.066 34 M CA 1.188 56.244 55.300 -0.408 0.000 1.087 34 M CB -0.433 31.796 32.600 -0.619 0.000 1.406 34 M HN -0.039 nan 8.290 nan 0.000 0.459 35 W N 2.010 123.185 121.300 -0.208 0.000 3.278 35 W HA 0.142 4.802 4.660 -0.000 0.000 0.308 35 W C 2.118 178.446 176.519 -0.319 0.000 1.253 35 W CA 0.134 57.263 57.345 -0.361 0.000 1.759 35 W CB 0.009 29.105 29.460 -0.608 0.000 1.093 35 W HN 0.440 nan 8.180 nan 0.000 0.648 36 E N 0.178 120.353 120.200 -0.041 0.000 2.097 36 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 36 E C 1.240 177.801 176.600 -0.065 0.000 1.000 36 E CA 1.685 58.035 56.400 -0.082 0.000 0.804 36 E CB -1.178 28.434 29.700 -0.147 0.000 0.740 36 E HN 0.382 nan 8.360 nan 0.000 0.454 37 Y N 1.172 121.516 120.300 0.073 0.000 2.242 37 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 37 Y C 2.567 178.543 175.900 0.127 0.000 1.137 37 Y CA 1.395 59.553 58.100 0.097 0.000 1.181 37 Y CB -0.246 38.237 38.460 0.038 0.000 0.989 37 Y HN 0.047 nan 8.280 nan 0.000 0.527 38 Q N -0.464 119.457 119.800 0.202 0.000 2.172 38 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 38 Q C 2.199 178.292 176.000 0.155 0.000 0.964 38 Q CA 1.403 57.301 55.803 0.159 0.000 0.855 38 Q CB -0.268 28.522 28.738 0.087 0.000 0.918 38 Q HN 0.525 nan 8.270 nan 0.000 0.444 39 M N -0.203 119.413 119.600 0.026 0.000 2.099 39 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 39 M C 2.107 178.635 176.300 0.380 0.000 1.067 39 M CA 1.275 56.664 55.300 0.148 0.000 1.124 39 M CB -0.215 32.385 32.600 0.000 0.000 1.353 39 M HN 0.161 nan 8.290 nan 0.000 0.410 40 E N 0.231 120.658 120.200 0.377 0.000 2.077 40 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 40 E C 1.891 178.643 176.600 0.253 0.000 0.989 40 E CA 1.518 58.086 56.400 0.280 0.000 0.800 40 E CB -0.322 29.480 29.700 0.172 0.000 0.746 40 E HN 0.539 nan 8.360 nan 0.000 0.452 41 Y N 1.124 121.530 120.300 0.177 0.000 2.128 41 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 41 Y C 2.341 178.355 175.900 0.190 0.000 1.154 41 Y CA 2.035 60.236 58.100 0.168 0.000 1.149 41 Y CB -0.271 38.291 38.460 0.172 0.000 0.976 41 Y HN 0.003 nan 8.280 nan 0.000 0.505 42 L N -1.491 119.955 121.223 0.372 0.000 2.095 42 L HA -0.157 4.183 4.340 -0.000 0.000 0.204 42 L C 2.429 179.493 176.870 0.324 0.000 1.080 42 L CA 1.246 56.291 54.840 0.341 0.000 0.759 42 L CB -0.615 41.659 42.059 0.359 0.000 0.914 42 L HN 0.052 nan 8.230 nan 0.000 0.439 43 S N -0.737 115.140 115.700 0.294 0.000 2.447 43 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 43 S C 2.056 176.731 174.600 0.126 0.000 1.006 43 S CA 0.992 59.337 58.200 0.241 0.000 0.957 43 S CB -0.036 63.339 63.200 0.290 0.000 0.773 43 S HN 0.288 nan 8.310 nan 0.000 0.507 44 S N 0.775 116.522 115.700 0.078 0.000 2.561 44 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 44 S C 1.086 175.674 174.600 -0.019 0.000 0.977 44 S CA 0.405 58.607 58.200 0.004 0.000 0.926 44 S CB 0.070 63.251 63.200 -0.032 0.000 0.769 44 S HN 0.396 nan 8.310 nan 0.000 0.533 45 R N 0.094 120.608 120.500 0.023 0.000 2.700 45 R HA 0.305 4.645 4.340 -0.000 0.000 0.399 45 R C 0.817 177.140 176.300 0.039 0.000 1.115 45 R CA 0.196 56.309 56.100 0.023 0.000 1.058 45 R CB 0.680 30.973 30.300 -0.012 0.000 1.389 45 R HN 0.257 nan 8.270 nan 0.000 0.582 46 G N 0.326 109.111 108.800 -0.025 0.000 2.132 46 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.234 46 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.234 46 G C -0.426 174.247 174.900 -0.378 0.000 0.989 46 G CA -0.148 44.838 45.100 -0.189 0.000 0.676 46 G HN 0.299 nan 8.290 nan 0.000 0.522 47 Y N -0.721 119.622 120.300 0.073 0.000 2.509 47 Y HA 0.704 5.254 4.550 -0.000 0.000 0.341 47 Y C 0.738 176.709 175.900 0.118 0.000 1.038 47 Y CA -1.145 57.011 58.100 0.092 0.000 1.089 47 Y CB 1.214 39.744 38.460 0.118 0.000 1.241 47 Y HN 0.172 nan 8.280 nan 0.000 0.468 48 R N 1.393 122.051 120.500 0.263 0.000 2.254 48 R HA 0.454 4.794 4.340 -0.000 0.000 0.318 48 R C -1.031 175.420 176.300 0.251 0.000 1.031 48 R CA -0.321 55.913 56.100 0.223 0.000 0.905 48 R CB 0.559 30.951 30.300 0.153 0.000 1.050 48 R HN 0.854 nan 8.270 nan 0.000 0.456 49 T N 2.144 116.868 114.554 0.283 0.000 2.829 49 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 49 T C -0.205 174.609 174.700 0.189 0.000 0.999 49 T CA -0.805 61.467 62.100 0.287 0.000 0.983 49 T CB 1.291 70.382 68.868 0.371 0.000 0.968 49 T HN 0.390 nan 8.240 nan 0.000 0.446 50 I N 1.757 122.435 120.570 0.180 0.000 2.533 50 I HA 0.738 4.908 4.170 -0.000 0.000 0.290 50 I C -0.284 175.936 176.117 0.172 0.000 1.056 50 I CA -0.890 60.493 61.300 0.138 0.000 1.057 50 I CB 2.158 40.215 38.000 0.096 0.000 1.240 50 I HN 1.055 nan 8.210 nan 0.000 0.423 51 A N 5.493 128.399 122.820 0.143 0.000 2.427 51 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 51 A C -1.091 176.666 177.584 0.288 0.000 1.036 51 A CA -0.498 51.636 52.037 0.161 0.000 0.701 51 A CB 0.909 19.933 19.000 0.041 0.000 1.250 51 A HN 0.586 nan 8.150 nan 0.000 0.412 52 F N 0.013 120.120 119.950 0.260 0.000 2.541 52 F HA 0.811 5.338 4.527 -0.000 0.000 0.331 52 F C -0.693 175.357 175.800 0.417 0.000 1.057 52 F CA -1.444 56.755 58.000 0.333 0.000 0.975 52 F CB 0.909 40.071 39.000 0.269 0.000 1.246 52 F HN 0.326 nan 8.300 nan 0.000 0.484 53 D N 1.762 122.445 120.400 0.472 0.000 2.280 53 D HA 0.206 4.846 4.640 -0.000 0.000 0.243 53 D C -0.047 176.595 176.300 0.570 0.000 1.129 53 D CA -0.279 53.968 54.000 0.411 0.000 0.848 53 D CB 1.171 42.174 40.800 0.338 0.000 1.107 53 D HN 0.616 nan 8.370 nan 0.000 0.471 54 R N 2.062 122.911 120.500 0.582 0.000 2.698 54 R HA -0.004 4.336 4.340 -0.000 0.000 0.266 54 R C 0.381 176.969 176.300 0.480 0.000 1.026 54 R CA -0.488 55.875 56.100 0.438 0.000 1.102 54 R CB 0.607 30.854 30.300 -0.089 0.000 0.978 54 R HN 0.474 nan 8.270 nan 0.000 0.436 55 R N 2.506 123.235 120.500 0.380 0.000 2.537 55 R HA 0.062 4.402 4.340 -0.000 0.000 0.281 55 R C 0.650 177.151 176.300 0.336 0.000 0.988 55 R CA 0.542 56.828 56.100 0.310 0.000 1.077 55 R CB 0.064 30.535 30.300 0.285 0.000 0.932 55 R HN 0.894 nan 8.270 nan 0.000 0.409 56 G N 1.333 110.215 108.800 0.136 0.000 2.175 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 56 G C -0.362 174.208 174.900 -0.549 0.000 0.982 56 G CA 0.092 45.100 45.100 -0.154 0.000 0.641 56 G HN 0.551 nan 8.290 nan 0.000 0.527 57 F N -0.184 119.814 119.950 0.081 0.000 2.593 57 F HA 0.641 5.168 4.527 -0.000 0.000 0.320 57 F C 1.355 177.153 175.800 -0.004 0.000 1.060 57 F CA 0.343 58.367 58.000 0.040 0.000 0.940 57 F CB 1.468 40.534 39.000 0.109 0.000 1.268 57 F HN 0.813 nan 8.300 nan 0.000 0.475 58 G N 2.007 110.855 108.800 0.080 0.000 2.651 58 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.315 58 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.315 58 G C 0.814 175.675 174.900 -0.065 0.000 1.258 58 G CA 0.672 45.754 45.100 -0.031 0.000 1.002 58 G HN 0.709 nan 8.290 nan 0.000 0.551 59 R N 0.769 121.200 120.500 -0.116 0.000 2.317 59 R HA 0.414 4.754 4.340 -0.000 0.000 0.208 59 R C 0.982 177.285 176.300 0.005 0.000 0.914 59 R CA 0.484 56.489 56.100 -0.159 0.000 1.060 59 R CB 0.317 30.306 30.300 -0.518 0.000 1.015 59 R HN 0.298 nan 8.270 nan 0.000 0.498 60 S N 0.919 116.671 115.700 0.088 0.000 2.603 60 S HA 0.080 4.550 4.470 -0.000 0.000 0.268 60 S C -0.071 174.563 174.600 0.057 0.000 1.317 60 S CA -0.650 57.620 58.200 0.117 0.000 1.012 60 S CB 0.809 64.120 63.200 0.186 0.000 0.926 60 S HN 0.081 nan 8.310 nan 0.000 0.539 61 D N 1.648 122.075 120.400 0.044 0.000 2.364 61 D HA 0.076 4.716 4.640 -0.000 0.000 0.236 61 D C 0.067 176.387 176.300 0.033 0.000 1.221 61 D CA 0.485 54.503 54.000 0.029 0.000 0.891 61 D CB 0.287 41.102 40.800 0.026 0.000 1.190 61 D HN 0.428 nan 8.370 nan 0.000 0.449 62 Q N 1.162 120.977 119.800 0.025 0.000 2.721 62 Q HA 0.279 4.619 4.340 -0.000 0.000 0.257 62 Q C -2.086 173.954 176.000 0.067 0.000 1.070 62 Q CA -1.521 54.293 55.803 0.019 0.000 0.910 62 Q CB 1.329 30.059 28.738 -0.013 0.000 1.163 62 Q HN 0.252 nan 8.270 nan 0.000 0.501 63 P HA -0.112 nan 4.420 nan 0.000 0.271 63 P C 0.179 177.574 177.300 0.158 0.000 1.216 63 P CA -0.311 62.862 63.100 0.122 0.000 0.776 63 P CB 1.172 32.934 31.700 0.102 0.000 0.881 64 W N 3.277 124.581 121.300 0.006 0.000 2.388 64 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 64 W C 0.071 176.593 176.519 0.005 0.000 1.212 64 W CA 1.599 58.944 57.345 0.002 0.000 1.271 64 W CB 0.104 29.562 29.460 -0.004 0.000 1.126 64 W HN 0.394 nan 8.180 nan 0.000 0.535 65 T N -3.397 111.203 114.554 0.077 0.000 2.948 65 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 65 T C 0.890 175.569 174.700 -0.036 0.000 1.019 65 T CA 0.208 62.289 62.100 -0.032 0.000 1.013 65 T CB 1.428 70.338 68.868 0.070 0.000 1.117 65 T HN 0.402 nan 8.240 nan 0.000 0.533 66 G N 1.190 109.941 108.800 -0.082 0.000 2.143 66 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 66 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 66 G C 0.089 174.877 174.900 -0.187 0.000 0.991 66 G CA -0.217 44.822 45.100 -0.102 0.000 0.689 66 G HN 0.835 nan 8.290 nan 0.000 0.522 67 N N 1.863 120.450 118.700 -0.188 0.000 3.245 67 N HA 0.379 5.119 4.740 -0.000 0.000 0.296 67 N C -0.170 175.019 175.510 -0.534 0.000 1.254 67 N CA 1.012 53.950 53.050 -0.185 0.000 1.190 67 N CB 0.390 38.887 38.487 0.017 0.000 1.460 67 N HN 0.861 nan 8.380 nan 0.000 0.538 68 D N -2.592 117.163 120.400 -1.074 0.000 2.596 68 D HA 0.148 4.788 4.640 -0.000 0.000 0.262 68 D C 0.368 176.018 176.300 -1.083 0.000 1.210 68 D CA -0.722 52.770 54.000 -0.845 0.000 0.873 68 D CB 0.362 40.937 40.800 -0.376 0.000 1.408 68 D HN -0.165 nan 8.370 nan 0.000 0.441 69 Y N 0.225 120.310 120.300 -0.357 0.000 2.242 69 Y HA -0.089 4.460 4.550 -0.000 0.000 0.291 69 Y C 1.612 177.524 175.900 0.021 0.000 1.137 69 Y CA 1.469 59.569 58.100 -0.001 0.000 1.181 69 Y CB -0.238 38.360 38.460 0.229 0.000 0.989 69 Y HN 0.446 nan 8.280 nan 0.000 0.527 70 D N -1.040 119.413 120.400 0.089 0.000 2.123 70 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 70 D C 2.112 178.455 176.300 0.071 0.000 0.992 70 D CA 1.925 55.976 54.000 0.086 0.000 0.833 70 D CB -0.544 40.269 40.800 0.022 0.000 0.954 70 D HN 0.268 nan 8.370 nan 0.000 0.455 71 T N 0.708 115.223 114.554 -0.066 0.000 2.777 71 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 71 T C 1.692 176.464 174.700 0.121 0.000 1.040 71 T CA 0.589 62.675 62.100 -0.023 0.000 1.141 71 T CB -0.316 68.478 68.868 -0.124 0.000 0.868 71 T HN 0.032 nan 8.240 nan 0.000 0.444 72 F N 1.994 122.008 119.950 0.106 0.000 2.126 72 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 72 F C 2.693 178.577 175.800 0.141 0.000 1.096 72 F CA 0.195 58.266 58.000 0.117 0.000 1.255 72 F CB -1.494 37.563 39.000 0.096 0.000 0.997 72 F HN 0.158 nan 8.300 nan 0.000 0.479 73 A N -0.005 123.052 122.820 0.396 0.000 1.902 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 73 A C 1.968 179.723 177.584 0.285 0.000 1.181 73 A CA 1.996 54.254 52.037 0.368 0.000 0.623 73 A CB -0.788 18.453 19.000 0.401 0.000 0.818 73 A HN 0.273 nan 8.150 nan 0.000 0.443 74 D N 0.085 120.637 120.400 0.255 0.000 2.183 74 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 74 D C 1.253 177.587 176.300 0.058 0.000 0.969 74 D CA 1.041 55.153 54.000 0.187 0.000 0.842 74 D CB -0.377 40.547 40.800 0.207 0.000 0.957 74 D HN 0.352 nan 8.370 nan 0.000 0.484 75 D N 0.490 120.945 120.400 0.091 0.000 2.104 75 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 75 D C 2.244 178.453 176.300 -0.152 0.000 0.994 75 D CA 0.528 54.570 54.000 0.070 0.000 0.830 75 D CB -0.244 40.621 40.800 0.109 0.000 0.959 75 D HN 0.260 nan 8.370 nan 0.000 0.452 76 I N 1.016 121.426 120.570 -0.265 0.000 2.226 76 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 76 I C 2.453 178.231 176.117 -0.565 0.000 1.100 76 I CA 0.936 61.929 61.300 -0.512 0.000 1.374 76 I CB -0.176 37.569 38.000 -0.425 0.000 1.057 76 I HN -0.075 nan 8.210 nan 0.000 0.413 77 A N 0.181 122.753 122.820 -0.414 0.000 1.883 77 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 77 A C 2.265 179.640 177.584 -0.349 0.000 1.186 77 A CA 1.754 53.558 52.037 -0.387 0.000 0.624 77 A CB -0.653 17.969 19.000 -0.631 0.000 0.822 77 A HN 0.477 nan 8.150 nan 0.000 0.444 78 Q N -1.321 118.283 119.800 -0.326 0.000 2.084 78 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 78 Q C 2.115 177.709 176.000 -0.678 0.000 0.978 78 Q CA 1.380 56.961 55.803 -0.370 0.000 0.844 78 Q CB -0.322 28.274 28.738 -0.236 0.000 0.898 78 Q HN 0.587 nan 8.270 nan 0.000 0.426 79 L N 0.783 121.442 121.223 -0.940 0.000 2.046 79 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 79 L C 1.935 178.445 176.870 -0.600 0.000 1.077 79 L CA 1.617 55.807 54.840 -1.082 0.000 0.747 79 L CB -0.369 41.143 42.059 -0.912 0.000 0.896 79 L HN 0.187 nan 8.230 nan 0.000 0.432 80 I N -0.684 119.597 120.570 -0.483 0.000 2.202 80 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 80 I C 2.382 178.368 176.117 -0.219 0.000 1.091 80 I CA 1.337 62.438 61.300 -0.331 0.000 1.368 80 I CB -0.252 37.534 38.000 -0.357 0.000 1.058 80 I HN 0.342 nan 8.210 nan 0.000 0.410 81 E N -0.335 119.743 120.200 -0.202 0.000 2.072 81 E HA -0.295 4.055 4.350 -0.000 0.000 0.191 81 E C 2.036 178.573 176.600 -0.105 0.000 0.985 81 E CA 1.353 57.681 56.400 -0.121 0.000 0.801 81 E CB -0.290 29.354 29.700 -0.093 0.000 0.750 81 E HN 0.494 nan 8.360 nan 0.000 0.452 82 H N 0.976 119.885 119.070 -0.269 0.000 2.289 82 H HA -0.135 4.421 4.556 -0.000 0.000 0.294 82 H C 1.743 176.969 175.328 -0.169 0.000 1.095 82 H CA 1.763 57.664 56.048 -0.246 0.000 1.256 82 H CB -0.112 29.378 29.762 -0.453 0.000 1.359 82 H HN 0.053 nan 8.280 nan 0.000 0.487 83 L N -0.366 120.760 121.223 -0.162 0.000 2.591 83 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 83 L C 0.523 177.331 176.870 -0.104 0.000 1.133 83 L CA 0.568 55.324 54.840 -0.139 0.000 0.880 83 L CB -0.004 41.993 42.059 -0.103 0.000 1.033 83 L HN 0.347 nan 8.230 nan 0.000 0.450 84 D N 1.232 121.570 120.400 -0.103 0.000 2.689 84 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 84 D C -0.066 176.202 176.300 -0.054 0.000 1.148 84 D CA 0.519 54.478 54.000 -0.069 0.000 0.656 84 D CB -0.901 39.866 40.800 -0.056 0.000 1.050 84 D HN 0.160 nan 8.370 nan 0.000 0.426 85 L N -0.092 121.090 121.223 -0.068 0.000 2.439 85 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 85 L C 1.128 177.981 176.870 -0.029 0.000 1.179 85 L CA 0.259 55.068 54.840 -0.051 0.000 0.828 85 L CB 0.803 42.816 42.059 -0.077 0.000 1.106 85 L HN -0.001 nan 8.230 nan 0.000 0.467 86 K N 1.237 121.630 120.400 -0.012 0.000 2.477 86 K HA 0.262 4.582 4.320 -0.000 0.000 0.255 86 K C -0.762 175.843 176.600 0.008 0.000 0.952 86 K CA -0.841 55.447 56.287 0.001 0.000 0.826 86 K CB 1.802 34.303 32.500 0.002 0.000 1.331 86 K HN 0.398 nan 8.250 nan 0.000 0.437 87 E N -0.078 120.131 120.200 0.015 0.000 2.269 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.223 87 E C -0.574 176.038 176.600 0.019 0.000 1.244 87 E CA 0.573 56.985 56.400 0.019 0.000 0.713 87 E CB -1.474 28.236 29.700 0.018 0.000 1.178 87 E HN 0.342 nan 8.360 nan 0.000 0.370 88 V N 0.669 120.589 119.914 0.010 0.000 2.614 88 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 88 V C 0.438 176.527 176.094 -0.009 0.000 1.049 88 V CA 0.228 62.521 62.300 -0.013 0.000 1.038 88 V CB 1.489 33.281 31.823 -0.051 0.000 0.980 88 V HN 0.258 nan 8.190 nan 0.000 0.481 89 T N 8.854 123.387 114.554 -0.035 0.000 2.733 89 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 89 T C -0.155 174.458 174.700 -0.146 0.000 0.956 89 T CA -0.105 61.975 62.100 -0.033 0.000 0.987 89 T CB 0.301 69.163 68.868 -0.009 0.000 0.920 89 T HN 0.557 nan 8.240 nan 0.000 0.470 90 L N 3.875 125.037 121.223 -0.102 0.000 2.305 90 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 90 L C -0.320 176.413 176.870 -0.229 0.000 1.085 90 L CA -0.793 53.950 54.840 -0.162 0.000 0.813 90 L CB 0.991 43.022 42.059 -0.046 0.000 1.157 90 L HN 0.304 nan 8.230 nan 0.000 0.436 91 V N 2.357 122.043 119.914 -0.380 0.000 2.409 91 V HA 0.611 4.731 4.120 -0.000 0.000 0.290 91 V C 0.305 176.289 176.094 -0.184 0.000 1.017 91 V CA -0.489 61.585 62.300 -0.376 0.000 0.841 91 V CB 1.570 32.940 31.823 -0.755 0.000 1.003 91 V HN 0.874 nan 8.190 nan 0.000 0.426 92 G N 3.335 112.147 108.800 0.020 0.000 2.530 92 G HA2 0.655 4.615 3.960 -0.000 0.000 0.316 92 G HA3 0.655 4.615 3.960 -0.000 0.000 0.316 92 G C -1.546 173.537 174.900 0.305 0.000 1.298 92 G CA -0.510 44.691 45.100 0.169 0.000 0.948 92 G HN 0.473 nan 8.290 nan 0.000 0.486 93 F N 3.371 123.496 119.950 0.291 0.000 2.436 93 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 93 F C 0.852 176.656 175.800 0.006 0.000 1.113 93 F CA 0.352 58.405 58.000 0.088 0.000 1.022 93 F CB 1.807 40.764 39.000 -0.071 0.000 1.128 93 F HN 0.840 nan 8.300 nan 0.000 0.466 94 S N 4.570 119.717 115.700 -0.922 0.000 4.064 94 S HA -0.378 4.092 4.470 -0.000 0.000 0.625 94 S C 1.473 175.883 174.600 -0.317 0.000 2.010 94 S CA 1.921 59.662 58.200 -0.766 0.000 4.186 94 S CB -1.462 61.084 63.200 -1.089 0.000 0.211 94 S HN 1.098 nan 8.310 nan 0.000 0.605 95 M N 1.057 120.547 119.600 -0.184 0.000 2.358 95 M HA 0.184 4.664 4.480 -0.000 0.000 0.264 95 M C 1.779 178.158 176.300 0.133 0.000 1.064 95 M CA 2.308 57.644 55.300 0.059 0.000 1.093 95 M CB -0.924 31.808 32.600 0.221 0.000 1.401 95 M HN 0.514 nan 8.290 nan 0.000 0.440 96 G N 0.258 109.071 108.800 0.021 0.000 2.598 96 G HA2 0.104 4.064 3.960 -0.000 0.000 0.215 96 G HA3 0.104 4.064 3.960 -0.000 0.000 0.215 96 G C 1.402 176.341 174.900 0.064 0.000 1.131 96 G CA 0.442 45.581 45.100 0.065 0.000 0.785 96 G HN 0.632 nan 8.290 nan 0.000 0.539 97 G N 0.907 109.688 108.800 -0.031 0.000 2.432 97 G HA2 0.032 3.992 3.960 -0.000 0.000 0.219 97 G HA3 0.032 3.992 3.960 -0.000 0.000 0.219 97 G C 1.661 176.413 174.900 -0.247 0.000 1.135 97 G CA 1.210 46.245 45.100 -0.108 0.000 0.767 97 G HN 0.480 nan 8.290 nan 0.000 0.550 98 G N 1.291 109.876 108.800 -0.359 0.000 2.403 98 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 98 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 98 G C 1.455 176.288 174.900 -0.111 0.000 1.154 98 G CA 1.419 45.968 45.100 -0.919 0.000 0.784 98 G HN 0.539 nan 8.290 nan 0.000 0.538 99 D N 1.094 121.727 120.400 0.388 0.000 2.234 99 D HA -0.105 4.534 4.640 -0.000 0.000 0.205 99 D C 2.575 179.063 176.300 0.314 0.000 0.962 99 D CA 1.240 55.543 54.000 0.505 0.000 0.855 99 D CB -0.861 40.286 40.800 0.578 0.000 0.951 99 D HN 0.402 nan 8.370 nan 0.000 0.500 100 V N -1.035 118.996 119.914 0.194 0.000 2.427 100 V HA 0.024 4.144 4.120 -0.000 0.000 0.248 100 V C 2.528 178.724 176.094 0.170 0.000 1.051 100 V CA 1.404 63.806 62.300 0.170 0.000 1.048 100 V CB -1.190 30.682 31.823 0.083 0.000 0.666 100 V HN 0.246 nan 8.190 nan 0.000 0.456 101 A N 0.906 123.761 122.820 0.058 0.000 1.898 101 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 101 A C 2.370 180.028 177.584 0.123 0.000 1.181 101 A CA 1.970 54.028 52.037 0.036 0.000 0.620 101 A CB -0.657 18.285 19.000 -0.098 0.000 0.819 101 A HN 0.516 nan 8.150 nan 0.000 0.442 102 R N -1.152 119.470 120.500 0.202 0.000 2.120 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 102 R C 1.850 178.297 176.300 0.246 0.000 1.123 102 R CA 1.911 58.168 56.100 0.262 0.000 0.975 102 R CB -1.108 29.424 30.300 0.386 0.000 0.866 102 R HN 0.646 nan 8.270 nan 0.000 0.446 103 Y N 0.341 120.755 120.300 0.190 0.000 2.097 103 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 103 Y C 1.804 177.814 175.900 0.183 0.000 1.152 103 Y CA 2.098 60.321 58.100 0.205 0.000 1.136 103 Y CB -0.409 38.113 38.460 0.104 0.000 0.975 103 Y HN 0.062 nan 8.280 nan 0.000 0.498 104 I N 0.453 120.963 120.570 -0.101 0.000 2.208 104 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 104 I C 2.722 178.754 176.117 -0.141 0.000 1.097 104 I CA 1.343 62.527 61.300 -0.194 0.000 1.363 104 I CB -0.822 37.169 38.000 -0.015 0.000 1.051 104 I HN 0.381 nan 8.210 nan 0.000 0.413 105 A N 0.762 123.554 122.820 -0.047 0.000 1.902 105 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 105 A C 2.400 179.923 177.584 -0.101 0.000 1.181 105 A CA 1.647 53.657 52.037 -0.045 0.000 0.623 105 A CB -0.504 18.502 19.000 0.010 0.000 0.818 105 A HN 0.344 nan 8.150 nan 0.000 0.443 106 R N -2.047 118.375 120.500 -0.129 0.000 2.100 106 R HA 0.051 4.391 4.340 -0.000 0.000 0.220 106 R C 1.509 177.518 176.300 -0.485 0.000 1.091 106 R CA 1.195 57.127 56.100 -0.279 0.000 0.986 106 R CB -0.113 30.015 30.300 -0.286 0.000 0.888 106 R HN 0.639 nan 8.270 nan 0.000 0.444 107 H N -0.945 117.960 119.070 -0.275 0.000 2.827 107 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 107 H C 0.881 176.035 175.328 -0.290 0.000 1.031 107 H CA 0.658 56.521 56.048 -0.308 0.000 1.202 107 H CB 1.121 30.601 29.762 -0.469 0.000 1.511 107 H HN 0.320 nan 8.280 nan 0.000 0.517 108 G N 1.051 109.726 108.800 -0.207 0.000 2.828 108 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.463 108 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.463 108 G C 0.654 175.466 174.900 -0.147 0.000 1.394 108 G CA 0.182 45.198 45.100 -0.140 0.000 0.862 108 G HN 0.400 nan 8.290 nan 0.000 0.540 109 S N -0.956 114.708 115.700 -0.060 0.000 2.575 109 S HA 0.575 5.045 4.470 -0.000 0.000 0.237 109 S C 2.095 176.709 174.600 0.023 0.000 0.975 109 S CA 0.923 59.119 58.200 -0.007 0.000 0.960 109 S CB 0.800 64.004 63.200 0.007 0.000 0.822 109 S HN 2.159 nan 8.310 nan 0.000 0.472 110 A N 2.650 125.480 122.820 0.016 0.000 1.978 110 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 110 A C 2.221 179.829 177.584 0.039 0.000 1.170 110 A CA 1.025 53.076 52.037 0.023 0.000 0.636 110 A CB -0.412 18.599 19.000 0.018 0.000 0.810 110 A HN 0.573 nan 8.150 nan 0.000 0.448 111 R N -1.055 119.486 120.500 0.069 0.000 2.334 111 R HA 0.225 4.565 4.340 -0.000 0.000 0.220 111 R C -0.832 175.510 176.300 0.070 0.000 0.917 111 R CA -0.057 56.084 56.100 0.068 0.000 1.073 111 R CB 0.415 30.766 30.300 0.085 0.000 1.056 111 R HN 0.298 nan 8.270 nan 0.000 0.506 112 V N 0.285 120.246 119.914 0.078 0.000 2.448 112 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 112 V C 0.546 176.671 176.094 0.052 0.000 1.025 112 V CA -0.355 61.992 62.300 0.079 0.000 0.859 112 V CB 1.565 33.462 31.823 0.123 0.000 0.988 112 V HN 0.141 nan 8.190 nan 0.000 0.431 113 A N 3.417 126.262 122.820 0.041 0.000 2.095 113 A HA 0.717 5.036 4.320 -0.000 0.000 0.212 113 A C 0.984 178.590 177.584 0.038 0.000 1.162 113 A CA 0.803 52.854 52.037 0.025 0.000 0.753 113 A CB 0.174 19.178 19.000 0.006 0.000 0.840 113 A HN 1.262 nan 8.150 nan 0.000 0.468 114 G N -1.459 107.396 108.800 0.091 0.000 2.519 114 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 114 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 114 G C -2.072 172.957 174.900 0.215 0.000 1.507 114 G CA -0.360 44.867 45.100 0.211 0.000 0.806 114 G HN 0.710 nan 8.290 nan 0.000 0.523 115 L N 0.646 122.008 121.223 0.232 0.000 2.431 115 L HA 0.871 5.211 4.340 -0.000 0.000 0.266 115 L C -1.136 175.652 176.870 -0.137 0.000 0.978 115 L CA -0.865 54.001 54.840 0.043 0.000 0.822 115 L CB 2.318 44.399 42.059 0.037 0.000 1.310 115 L HN 0.516 nan 8.230 nan 0.000 0.409 116 V N 5.941 125.740 119.914 -0.192 0.000 2.531 116 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 116 V C -0.529 175.492 176.094 -0.122 0.000 1.034 116 V CA -0.480 61.653 62.300 -0.278 0.000 0.865 116 V CB 1.761 33.387 31.823 -0.328 0.000 0.995 116 V HN 0.612 nan 8.190 nan 0.000 0.424 117 L N 6.131 127.304 121.223 -0.083 0.000 2.294 117 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 117 L C -0.802 176.096 176.870 0.047 0.000 1.015 117 L CA -0.272 54.558 54.840 -0.016 0.000 0.831 117 L CB 1.333 43.375 42.059 -0.027 0.000 1.217 117 L HN 0.429 nan 8.230 nan 0.000 0.420 118 L N 3.544 124.836 121.223 0.114 0.000 2.280 118 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 118 L C 1.128 178.070 176.870 0.120 0.000 1.023 118 L CA -0.550 54.427 54.840 0.229 0.000 0.819 118 L CB 1.477 43.706 42.059 0.282 0.000 1.212 118 L HN 0.869 nan 8.230 nan 0.000 0.420 119 G N 2.534 111.325 108.800 -0.015 0.000 2.283 119 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 119 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 119 G C 0.373 175.081 174.900 -0.320 0.000 1.029 119 G CA 0.371 45.184 45.100 -0.479 0.000 0.840 119 G HN 0.868 nan 8.290 nan 0.000 0.505 120 A N -0.740 122.016 122.820 -0.107 0.000 2.340 120 A HA 0.722 5.042 4.320 -0.000 0.000 0.268 120 A C 1.731 179.244 177.584 -0.119 0.000 1.100 120 A CA 0.336 52.300 52.037 -0.121 0.000 0.803 120 A CB 0.996 19.942 19.000 -0.090 0.000 1.043 120 A HN 1.566 nan 8.150 nan 0.000 0.488 121 V N 0.492 120.255 119.914 -0.252 0.000 3.078 121 V HA -0.019 4.101 4.120 -0.000 0.000 0.265 121 V C 1.188 177.208 176.094 -0.125 0.000 1.122 121 V CA 1.649 63.772 62.300 -0.295 0.000 1.141 121 V CB -1.856 29.855 31.823 -0.187 0.000 0.735 121 V HN 0.945 nan 8.190 nan 0.000 0.498 122 T N 1.935 116.373 114.554 -0.192 0.000 2.926 122 T HA 0.233 4.583 4.350 -0.000 0.000 0.307 122 T C -0.818 173.858 174.700 -0.039 0.000 1.059 122 T CA -0.406 61.607 62.100 -0.145 0.000 1.122 122 T CB 1.247 69.968 68.868 -0.244 0.000 0.972 122 T HN 0.406 nan 8.240 nan 0.000 0.545 123 P HA 0.229 nan 4.420 nan 0.000 0.245 123 P C 0.027 177.386 177.300 0.098 0.000 1.203 123 P CA 0.227 63.343 63.100 0.027 0.000 0.792 123 P CB -0.236 31.445 31.700 -0.033 0.000 0.997 124 L N -6.172 115.077 121.223 0.044 0.000 2.724 124 L HA 0.438 4.778 4.340 -0.000 0.000 0.258 124 L C -0.686 176.325 176.870 0.233 0.000 0.967 124 L CA -0.980 53.914 54.840 0.089 0.000 0.891 124 L CB 0.953 42.918 42.059 -0.156 0.000 1.456 124 L HN -0.255 nan 8.230 nan 0.000 0.416 125 F N 0.472 120.490 119.950 0.113 0.000 2.536 125 F HA 0.519 5.046 4.527 -0.000 0.000 0.278 125 F C 1.380 177.340 175.800 0.267 0.000 0.945 125 F CA 0.170 58.286 58.000 0.193 0.000 1.244 125 F CB 0.923 40.027 39.000 0.173 0.000 1.118 125 F HN 0.764 nan 8.300 nan 0.000 0.725 126 G N 1.361 110.295 108.800 0.223 0.000 2.539 126 G HA2 0.213 4.173 3.960 -0.000 0.000 0.258 126 G HA3 0.213 4.173 3.960 -0.000 0.000 0.258 126 G C -0.880 174.143 174.900 0.206 0.000 1.202 126 G CA -0.454 44.749 45.100 0.172 0.000 0.851 126 G HN 0.337 nan 8.290 nan 0.000 0.556 127 Q N 0.140 120.045 119.800 0.175 0.000 2.349 127 Q HA 0.152 4.492 4.340 -0.000 0.000 0.287 127 Q C -0.100 175.971 176.000 0.118 0.000 1.044 127 Q CA 0.499 56.394 55.803 0.153 0.000 0.918 127 Q CB 0.604 29.390 28.738 0.081 0.000 1.242 127 Q HN 0.244 nan 8.270 nan 0.000 0.405 128 K N 2.265 122.752 120.400 0.146 0.000 2.444 128 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 128 K C -2.044 174.604 176.600 0.079 0.000 0.993 128 K CA -2.100 54.237 56.287 0.083 0.000 0.847 128 K CB 1.042 33.581 32.500 0.066 0.000 1.340 128 K HN 0.169 nan 8.250 nan 0.000 0.446 129 P HA -0.184 nan 4.420 nan 0.000 0.216 129 P C 0.426 177.755 177.300 0.048 0.000 1.150 129 P CA 1.487 64.607 63.100 0.033 0.000 0.843 129 P CB 0.214 31.923 31.700 0.015 0.000 0.787 130 D N -2.952 117.489 120.400 0.068 0.000 2.328 130 D HA -0.092 4.548 4.640 -0.000 0.000 0.226 130 D C -0.126 176.287 176.300 0.189 0.000 1.066 130 D CA 0.054 54.109 54.000 0.092 0.000 0.861 130 D CB -0.597 40.245 40.800 0.070 0.000 0.912 130 D HN 0.208 nan 8.370 nan 0.000 0.521 131 Y N 0.846 121.144 120.300 -0.004 0.000 2.501 131 Y HA 0.256 4.806 4.550 -0.000 0.000 0.331 131 Y C -1.997 173.907 175.900 0.007 0.000 0.950 131 Y CA -2.120 55.982 58.100 0.003 0.000 1.120 131 Y CB 1.375 39.842 38.460 0.011 0.000 1.154 131 Y HN -0.160 nan 8.280 nan 0.000 0.630 132 P HA -0.202 nan 4.420 nan 0.000 0.225 132 P C 0.949 178.170 177.300 -0.132 0.000 1.148 132 P CA 1.192 64.256 63.100 -0.060 0.000 0.779 132 P CB 0.312 31.981 31.700 -0.052 0.000 0.780 133 Q N 0.120 119.742 119.800 -0.297 0.000 2.436 133 Q HA 0.038 4.378 4.340 -0.000 0.000 0.209 133 Q C 1.112 176.969 176.000 -0.239 0.000 0.965 133 Q CA 0.664 56.278 55.803 -0.315 0.000 0.910 133 Q CB -1.079 27.388 28.738 -0.452 0.000 0.980 133 Q HN 0.046 nan 8.270 nan 0.000 0.491 134 G N 1.259 109.966 108.800 -0.155 0.000 2.684 134 G HA2 0.294 4.254 3.960 -0.000 0.000 0.255 134 G HA3 0.294 4.254 3.960 -0.000 0.000 0.255 134 G C -0.518 174.448 174.900 0.110 0.000 1.219 134 G CA -0.536 44.661 45.100 0.162 0.000 0.901 134 G HN 0.121 nan 8.290 nan 0.000 0.548 135 V N 2.432 122.446 119.914 0.166 0.000 2.488 135 V HA 0.162 4.282 4.120 -0.000 0.000 0.277 135 V C -1.696 174.394 176.094 -0.007 0.000 1.046 135 V CA -0.978 61.330 62.300 0.013 0.000 0.986 135 V CB 1.361 33.096 31.823 -0.147 0.000 0.989 135 V HN 0.503 nan 8.190 nan 0.000 0.475 136 P HA 0.081 nan 4.420 nan 0.000 0.265 136 P C 0.977 178.246 177.300 -0.052 0.000 1.193 136 P CA 0.145 63.215 63.100 -0.050 0.000 0.765 136 P CB 0.476 32.133 31.700 -0.071 0.000 0.823 137 L N 1.647 122.900 121.223 0.050 0.000 2.191 137 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 137 L C 1.471 178.357 176.870 0.028 0.000 1.103 137 L CA 1.395 56.314 54.840 0.132 0.000 0.769 137 L CB -0.646 41.454 42.059 0.068 0.000 0.908 137 L HN 0.371 nan 8.230 nan 0.000 0.438 138 D N -0.204 120.173 120.400 -0.037 0.000 2.221 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 138 D C 2.271 178.502 176.300 -0.114 0.000 0.982 138 D CA 0.904 54.874 54.000 -0.050 0.000 0.857 138 D CB -0.063 40.713 40.800 -0.040 0.000 0.934 138 D HN 0.102 nan 8.370 nan 0.000 0.475 139 V N 0.212 119.963 119.914 -0.271 0.000 2.307 139 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 139 V C 1.959 177.674 176.094 -0.632 0.000 1.045 139 V CA 1.317 63.335 62.300 -0.470 0.000 1.024 139 V CB -0.512 30.857 31.823 -0.757 0.000 0.651 139 V HN 0.109 nan 8.190 nan 0.000 0.449 140 F N 0.658 120.343 119.950 -0.443 0.000 2.259 140 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 140 F C 2.396 178.078 175.800 -0.195 0.000 1.088 140 F CA 0.887 58.592 58.000 -0.492 0.000 1.358 140 F CB -1.086 37.657 39.000 -0.428 0.000 1.040 140 F HN 0.071 nan 8.300 nan 0.000 0.505 141 A N 0.320 123.162 122.820 0.037 0.000 1.940 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 141 A C 2.400 180.034 177.584 0.083 0.000 1.176 141 A CA 1.354 53.417 52.037 0.043 0.000 0.631 141 A CB -0.413 18.600 19.000 0.021 0.000 0.814 141 A HN 0.130 nan 8.150 nan 0.000 0.446 142 R N -1.384 119.172 120.500 0.094 0.000 2.090 142 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 142 R C 1.802 178.312 176.300 0.349 0.000 1.110 142 R CA 0.824 57.033 56.100 0.182 0.000 0.973 142 R CB -0.923 29.477 30.300 0.166 0.000 0.869 142 R HN 0.545 nan 8.270 nan 0.000 0.440 143 F N 1.718 121.754 119.950 0.144 0.000 2.065 143 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 143 F C 2.274 178.051 175.800 -0.038 0.000 1.112 143 F CA 1.235 59.320 58.000 0.142 0.000 1.212 143 F CB -0.719 38.383 39.000 0.170 0.000 0.975 143 F HN 0.001 nan 8.300 nan 0.000 0.476 144 K N -0.721 119.801 120.400 0.203 0.000 2.026 144 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 144 K C 2.005 178.636 176.600 0.051 0.000 1.048 144 K CA 1.906 58.238 56.287 0.075 0.000 0.929 144 K CB -0.612 31.915 32.500 0.044 0.000 0.713 144 K HN 0.185 nan 8.250 nan 0.000 0.439 145 T N 1.359 115.962 114.554 0.082 0.000 2.720 145 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 145 T C 1.605 176.352 174.700 0.078 0.000 1.037 145 T CA 1.546 63.690 62.100 0.074 0.000 1.144 145 T CB -0.163 68.755 68.868 0.085 0.000 0.864 145 T HN 0.336 nan 8.240 nan 0.000 0.444 146 E N 0.470 120.739 120.200 0.114 0.000 2.107 146 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 146 E C 2.196 178.826 176.600 0.051 0.000 0.982 146 E CA 0.659 57.145 56.400 0.143 0.000 0.809 146 E CB -0.209 29.684 29.700 0.322 0.000 0.756 146 E HN 0.396 nan 8.360 nan 0.000 0.459 147 L N 0.492 121.656 121.223 -0.099 0.000 2.093 147 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 147 L C 2.112 178.955 176.870 -0.046 0.000 1.085 147 L CA 0.798 55.541 54.840 -0.162 0.000 0.755 147 L CB -0.171 41.742 42.059 -0.242 0.000 0.904 147 L HN 0.149 nan 8.230 nan 0.000 0.435 148 L N -0.791 120.425 121.223 -0.011 0.000 2.610 148 L HA -0.102 4.238 4.340 -0.000 0.000 0.232 148 L C 2.129 179.014 176.870 0.024 0.000 1.149 148 L CA 0.741 55.588 54.840 0.012 0.000 0.872 148 L CB -0.242 41.830 42.059 0.021 0.000 0.992 148 L HN 0.216 nan 8.230 nan 0.000 0.447 149 K N -0.928 119.492 120.400 0.032 0.000 2.240 149 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 149 K C 0.096 176.719 176.600 0.039 0.000 1.053 149 K CA 0.360 56.672 56.287 0.040 0.000 0.973 149 K CB 0.603 33.135 32.500 0.054 0.000 0.924 149 K HN -0.065 nan 8.250 nan 0.000 0.477 150 D N 0.168 120.598 120.400 0.050 0.000 2.445 150 D HA 0.050 4.690 4.640 -0.000 0.000 0.236 150 D C 0.283 176.624 176.300 0.068 0.000 1.315 150 D CA -0.145 53.886 54.000 0.053 0.000 0.924 150 D CB 0.618 41.457 40.800 0.064 0.000 1.447 150 D HN 0.122 nan 8.370 nan 0.000 0.532 151 R N 1.901 122.416 120.500 0.025 0.000 2.115 151 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 151 R C 1.626 177.955 176.300 0.048 0.000 1.100 151 R CA 1.236 57.342 56.100 0.009 0.000 0.980 151 R CB -0.163 30.098 30.300 -0.065 0.000 0.875 151 R HN 0.148 nan 8.270 nan 0.000 0.445 152 A N 1.278 124.114 122.820 0.027 0.000 1.877 152 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 152 A C 2.206 179.816 177.584 0.044 0.000 1.186 152 A CA 1.663 53.712 52.037 0.020 0.000 0.620 152 A CB -0.527 18.477 19.000 0.007 0.000 0.822 152 A HN 0.413 nan 8.150 nan 0.000 0.443 153 Q N -1.420 118.417 119.800 0.063 0.000 2.172 153 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 153 Q C 1.627 177.674 176.000 0.077 0.000 0.964 153 Q CA 1.469 57.307 55.803 0.058 0.000 0.855 153 Q CB -0.563 28.207 28.738 0.055 0.000 0.918 153 Q HN 0.641 nan 8.270 nan 0.000 0.444 154 F N -0.068 119.867 119.950 -0.024 0.000 2.095 154 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 154 F C 1.647 177.414 175.800 -0.056 0.000 1.104 154 F CA 1.558 59.535 58.000 -0.039 0.000 1.232 154 F CB -0.134 38.821 39.000 -0.076 0.000 0.987 154 F HN 0.095 nan 8.300 nan 0.000 0.475 155 I N -0.653 120.016 120.570 0.165 0.000 2.208 155 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 155 I C 2.738 178.863 176.117 0.013 0.000 1.097 155 I CA 1.609 62.928 61.300 0.031 0.000 1.363 155 I CB -0.795 37.185 38.000 -0.034 0.000 1.051 155 I HN 0.210 nan 8.210 nan 0.000 0.413 156 S N 0.457 116.163 115.700 0.011 0.000 2.356 156 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 156 S C 1.718 176.323 174.600 0.007 0.000 1.032 156 S CA 1.824 60.033 58.200 0.016 0.000 1.005 156 S CB -0.297 62.912 63.200 0.015 0.000 0.867 156 S HN 0.378 nan 8.310 nan 0.000 0.449 157 D N 0.180 120.556 120.400 -0.040 0.000 2.178 157 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 157 D C 1.468 177.726 176.300 -0.071 0.000 0.980 157 D CA 0.755 54.712 54.000 -0.072 0.000 0.842 157 D CB -0.438 40.282 40.800 -0.133 0.000 0.948 157 D HN 0.522 nan 8.370 nan 0.000 0.472 158 F N 1.241 121.009 119.950 -0.303 0.000 2.293 158 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 158 F C 1.910 177.676 175.800 -0.056 0.000 1.086 158 F CA 0.559 58.403 58.000 -0.260 0.000 1.375 158 F CB 0.135 38.926 39.000 -0.348 0.000 1.045 158 F HN -0.152 nan 8.300 nan 0.000 0.516 159 N N 0.904 119.644 118.700 0.068 0.000 2.094 159 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 159 N C 2.007 177.617 175.510 0.167 0.000 1.023 159 N CA 1.511 54.655 53.050 0.157 0.000 0.857 159 N CB -0.732 37.891 38.487 0.227 0.000 1.013 159 N HN 0.419 nan 8.380 nan 0.000 0.426 160 A N 1.769 124.633 122.820 0.072 0.000 1.845 160 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 160 A C -0.286 177.306 177.584 0.013 0.000 1.195 160 A CA 1.678 53.753 52.037 0.063 0.000 0.616 160 A CB -1.593 17.424 19.000 0.028 0.000 0.832 160 A HN 0.280 nan 8.150 nan 0.000 0.443 161 P HA -0.127 nan 4.420 nan 0.000 0.221 161 P C 1.489 178.698 177.300 -0.151 0.000 1.150 161 P CA 0.928 63.961 63.100 -0.111 0.000 0.800 161 P CB -0.199 31.409 31.700 -0.152 0.000 0.787 162 F N 0.350 120.030 119.950 -0.449 0.000 2.102 162 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 162 F C 1.881 177.525 175.800 -0.259 0.000 1.105 162 F CA 1.628 59.355 58.000 -0.454 0.000 1.239 162 F CB -0.788 37.825 39.000 -0.645 0.000 0.991 162 F HN -0.233 nan 8.300 nan 0.000 0.474 163 Y N 0.304 120.596 120.300 -0.014 0.000 2.482 163 Y HA 0.287 4.837 4.550 -0.000 0.000 0.270 163 Y C 1.905 177.777 175.900 -0.048 0.000 1.152 163 Y CA 0.165 58.217 58.100 -0.079 0.000 1.292 163 Y CB -0.390 38.093 38.460 0.037 0.000 1.070 163 Y HN 0.210 nan 8.280 nan 0.000 0.528 164 G N 0.509 109.357 108.800 0.080 0.000 2.176 164 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 164 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 164 G C 1.052 175.994 174.900 0.070 0.000 1.024 164 G CA 0.636 45.772 45.100 0.061 0.000 0.755 164 G HN 0.474 nan 8.290 nan 0.000 0.507 165 I N 0.903 121.527 120.570 0.091 0.000 2.335 165 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 165 I C 2.363 178.502 176.117 0.038 0.000 1.129 165 I CA 1.666 63.004 61.300 0.062 0.000 1.402 165 I CB -0.214 37.832 38.000 0.076 0.000 1.069 165 I HN 0.494 nan 8.210 nan 0.000 0.424 166 N N 0.574 119.294 118.700 0.034 0.000 2.449 166 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 166 N C 0.275 175.798 175.510 0.022 0.000 1.161 166 N CA 0.567 53.631 53.050 0.023 0.000 0.863 166 N CB 0.098 38.596 38.487 0.018 0.000 0.980 166 N HN 0.206 nan 8.380 nan 0.000 0.458 167 K N -0.211 120.205 120.400 0.026 0.000 3.394 167 K HA 0.276 4.596 4.320 -0.000 0.000 0.175 167 K C 0.287 176.904 176.600 0.027 0.000 1.047 167 K CA 0.084 56.386 56.287 0.025 0.000 0.814 167 K CB 0.450 32.966 32.500 0.027 0.000 0.803 167 K HN 0.214 nan 8.250 nan 0.000 0.522 168 G N 0.924 109.737 108.800 0.022 0.000 2.176 168 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 168 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 168 G C 0.056 174.968 174.900 0.019 0.000 0.979 168 G CA 0.041 45.152 45.100 0.018 0.000 0.641 168 G HN 0.297 nan 8.290 nan 0.000 0.530 169 Q N -0.284 119.534 119.800 0.029 0.000 2.226 169 Q HA 0.709 5.049 4.340 -0.000 0.000 0.256 169 Q C -0.299 175.701 176.000 0.000 0.000 0.962 169 Q CA -0.675 55.144 55.803 0.026 0.000 0.887 169 Q CB 2.592 31.370 28.738 0.066 0.000 1.282 169 Q HN 0.349 nan 8.270 nan 0.000 0.449 170 V N 1.445 121.341 119.914 -0.031 0.000 2.444 170 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 170 V C -0.494 175.543 176.094 -0.095 0.000 1.022 170 V CA -0.675 61.594 62.300 -0.052 0.000 0.850 170 V CB 1.943 33.733 31.823 -0.056 0.000 0.992 170 V HN 0.493 nan 8.190 nan 0.000 0.426 171 V N 3.599 123.442 119.914 -0.117 0.000 2.760 171 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 171 V C 0.275 176.268 176.094 -0.169 0.000 1.077 171 V CA -0.590 61.583 62.300 -0.213 0.000 0.910 171 V CB 2.636 34.218 31.823 -0.402 0.000 1.008 171 V HN 0.993 nan 8.190 nan 0.000 0.424 172 S N 3.733 119.334 115.700 -0.166 0.000 2.589 172 S HA 0.152 4.622 4.470 -0.000 0.000 0.265 172 S C 0.876 175.419 174.600 -0.095 0.000 1.342 172 S CA -0.304 57.831 58.200 -0.109 0.000 1.005 172 S CB 0.934 64.077 63.200 -0.095 0.000 0.909 172 S HN 0.656 nan 8.310 nan 0.000 0.555 173 Q N 1.608 121.373 119.800 -0.058 0.000 2.096 173 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 173 Q C 2.337 178.315 176.000 -0.036 0.000 0.982 173 Q CA 1.970 57.750 55.803 -0.038 0.000 0.850 173 Q CB -1.402 27.322 28.738 -0.024 0.000 0.901 173 Q HN 0.993 nan 8.270 nan 0.000 0.422 174 G N 0.492 109.268 108.800 -0.040 0.000 2.491 174 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 174 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 174 G C 1.631 176.509 174.900 -0.036 0.000 1.180 174 G CA 1.244 46.326 45.100 -0.031 0.000 0.774 174 G HN 0.300 nan 8.290 nan 0.000 0.562 175 V N 0.494 120.362 119.914 -0.077 0.000 2.427 175 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 175 V C 2.915 178.977 176.094 -0.053 0.000 1.051 175 V CA 2.228 64.469 62.300 -0.099 0.000 1.048 175 V CB -0.512 31.163 31.823 -0.247 0.000 0.666 175 V HN 0.458 nan 8.190 nan 0.000 0.456 176 Q N -0.541 119.226 119.800 -0.055 0.000 2.084 176 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 176 Q C 2.346 178.372 176.000 0.044 0.000 0.978 176 Q CA 2.047 57.875 55.803 0.041 0.000 0.844 176 Q CB -0.418 28.342 28.738 0.036 0.000 0.898 176 Q HN 0.588 nan 8.270 nan 0.000 0.426 177 T N 0.933 115.494 114.554 0.012 0.000 2.708 177 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 177 T C 1.781 176.484 174.700 0.006 0.000 1.037 177 T CA 1.524 63.628 62.100 0.007 0.000 1.146 177 T CB -0.200 68.666 68.868 -0.002 0.000 0.865 177 T HN 0.335 nan 8.240 nan 0.000 0.435 178 Q N 0.216 120.020 119.800 0.006 0.000 2.084 178 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 178 Q C 2.263 178.265 176.000 0.004 0.000 0.978 178 Q CA 1.713 57.518 55.803 0.003 0.000 0.844 178 Q CB -0.245 28.500 28.738 0.011 0.000 0.898 178 Q HN 0.452 nan 8.270 nan 0.000 0.426 179 T N 1.559 116.135 114.554 0.037 0.000 2.652 179 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 179 T C 1.698 176.387 174.700 -0.018 0.000 1.039 179 T CA 1.333 63.453 62.100 0.033 0.000 1.153 179 T CB -0.373 68.582 68.868 0.146 0.000 0.863 179 T HN 0.244 nan 8.240 nan 0.000 0.428 180 L N 1.241 122.464 121.223 -0.000 0.000 2.046 180 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 180 L C 2.603 179.453 176.870 -0.034 0.000 1.077 180 L CA 1.888 56.716 54.840 -0.020 0.000 0.747 180 L CB -0.932 41.126 42.059 -0.002 0.000 0.896 180 L HN 0.300 nan 8.230 nan 0.000 0.432 181 Q N -0.519 119.265 119.800 -0.027 0.000 2.061 181 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 181 Q C 2.273 178.242 176.000 -0.051 0.000 0.984 181 Q CA 2.580 58.361 55.803 -0.036 0.000 0.846 181 Q CB -0.279 28.442 28.738 -0.029 0.000 0.902 181 Q HN 0.651 nan 8.270 nan 0.000 0.421 182 I N 0.540 121.075 120.570 -0.058 0.000 2.252 182 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 182 I C 2.433 178.505 176.117 -0.075 0.000 1.102 182 I CA 0.900 62.155 61.300 -0.076 0.000 1.385 182 I CB -0.400 37.545 38.000 -0.093 0.000 1.064 182 I HN 0.321 nan 8.210 nan 0.000 0.414 183 A N 0.736 123.506 122.820 -0.083 0.000 1.972 183 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 183 A C 2.252 179.781 177.584 -0.091 0.000 1.169 183 A CA 1.295 53.275 52.037 -0.094 0.000 0.635 183 A CB -0.757 18.158 19.000 -0.142 0.000 0.810 183 A HN 0.411 nan 8.150 nan 0.000 0.446 184 L N -0.583 120.593 121.223 -0.078 0.000 2.275 184 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 184 L C 2.267 179.089 176.870 -0.079 0.000 1.119 184 L CA 0.461 55.258 54.840 -0.073 0.000 0.790 184 L CB -0.459 41.568 42.059 -0.053 0.000 0.919 184 L HN 0.384 nan 8.230 nan 0.000 0.443 185 L N -0.043 121.134 121.223 -0.078 0.000 2.131 185 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 185 L C 1.675 178.479 176.870 -0.111 0.000 1.092 185 L CA 0.242 55.032 54.840 -0.083 0.000 0.759 185 L CB -0.731 41.280 42.059 -0.080 0.000 0.903 185 L HN 0.206 nan 8.230 nan 0.000 0.435 186 A N -0.100 122.634 122.820 -0.144 0.000 2.448 186 A HA 0.158 4.478 4.320 -0.000 0.000 0.239 186 A C 0.605 178.020 177.584 -0.281 0.000 1.080 186 A CA 0.053 51.911 52.037 -0.298 0.000 0.779 186 A CB 0.229 18.975 19.000 -0.424 0.000 1.026 186 A HN 0.162 nan 8.150 nan 0.000 0.499 187 S N 0.050 115.530 115.700 -0.366 0.000 2.549 187 S HA 0.167 4.637 4.470 -0.000 0.000 0.279 187 S C 1.142 175.620 174.600 -0.204 0.000 1.321 187 S CA -0.215 57.846 58.200 -0.230 0.000 1.054 187 S CB 0.090 63.165 63.200 -0.209 0.000 0.899 187 S HN 1.055 nan 8.310 nan 0.000 0.497 188 L N 5.399 126.561 121.223 -0.102 0.000 2.012 188 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 188 L C 2.294 179.135 176.870 -0.048 0.000 1.073 188 L CA 2.303 57.105 54.840 -0.064 0.000 0.748 188 L CB -0.820 41.228 42.059 -0.018 0.000 0.891 188 L HN 0.802 nan 8.230 nan 0.000 0.431 189 K N 0.189 120.570 120.400 -0.033 0.000 2.026 189 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 189 K C 1.986 178.523 176.600 -0.105 0.000 1.048 189 K CA 1.859 58.097 56.287 -0.082 0.000 0.929 189 K CB -0.776 31.678 32.500 -0.077 0.000 0.713 189 K HN 0.437 nan 8.250 nan 0.000 0.439 190 A N -0.192 122.565 122.820 -0.105 0.000 1.902 190 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 190 A C 2.277 179.954 177.584 0.155 0.000 1.181 190 A CA 2.223 54.241 52.037 -0.031 0.000 0.623 190 A CB -1.190 17.672 19.000 -0.230 0.000 0.818 190 A HN 0.476 nan 8.150 nan 0.000 0.443 191 T N -0.278 114.315 114.554 0.064 0.000 2.684 191 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 191 T C 1.877 176.834 174.700 0.427 0.000 1.036 191 T CA 1.780 64.085 62.100 0.343 0.000 1.148 191 T CB -0.421 68.474 68.868 0.045 0.000 0.863 191 T HN 0.175 nan 8.240 nan 0.000 0.436 192 V N 1.646 121.652 119.914 0.153 0.000 2.323 192 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 192 V C 2.354 178.435 176.094 -0.023 0.000 1.041 192 V CA 1.614 63.953 62.300 0.064 0.000 1.025 192 V CB -0.562 31.257 31.823 -0.006 0.000 0.656 192 V HN 0.358 nan 8.190 nan 0.000 0.451 193 D N -0.423 119.951 120.400 -0.044 0.000 2.149 193 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 193 D C 2.153 178.387 176.300 -0.110 0.000 0.990 193 D CA 1.503 55.439 54.000 -0.106 0.000 0.839 193 D CB -0.455 40.277 40.800 -0.113 0.000 0.948 193 D HN 0.435 nan 8.370 nan 0.000 0.460 194 C N 0.018 119.337 119.300 0.031 0.000 2.413 194 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 194 C C 2.865 177.338 174.990 -0.861 0.000 1.265 194 C CA 0.223 59.200 59.018 -0.069 0.000 1.752 194 C CB -0.811 27.129 27.740 0.334 0.000 1.998 194 C HN 0.188 nan 8.230 nan 0.000 0.489 195 V N 0.833 120.161 119.914 -0.975 0.000 2.255 195 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 195 V C 2.463 177.929 176.094 -1.047 0.000 1.051 195 V CA 2.697 64.121 62.300 -1.460 0.000 1.018 195 V CB -1.457 30.034 31.823 -0.554 0.000 0.641 195 V HN 0.589 nan 8.190 nan 0.000 0.445 196 T N 0.614 114.838 114.554 -0.550 0.000 2.624 196 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 196 T C 2.065 176.554 174.700 -0.353 0.000 1.041 196 T CA 2.045 63.916 62.100 -0.382 0.000 1.159 196 T CB -0.613 68.109 68.868 -0.245 0.000 0.863 196 T HN 0.611 nan 8.240 nan 0.000 0.434 197 A N 2.035 124.680 122.820 -0.292 0.000 1.865 197 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 197 A C 2.071 179.778 177.584 0.205 0.000 1.191 197 A CA 2.029 54.043 52.037 -0.039 0.000 0.623 197 A CB -0.966 18.001 19.000 -0.055 0.000 0.826 197 A HN 0.667 nan 8.150 nan 0.000 0.444 198 F N -0.623 119.441 119.950 0.190 0.000 2.456 198 F HA 0.377 4.904 4.527 -0.000 0.000 0.298 198 F C 2.202 177.943 175.800 -0.098 0.000 1.104 198 F CA 0.135 58.293 58.000 0.264 0.000 1.435 198 F CB -1.119 38.077 39.000 0.326 0.000 1.078 198 F HN 0.181 nan 8.300 nan 0.000 0.546 199 A N 0.600 123.137 122.820 -0.471 0.000 1.898 199 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 199 A C 2.085 179.408 177.584 -0.436 0.000 1.181 199 A CA 1.837 53.268 52.037 -1.010 0.000 0.620 199 A CB -0.572 17.662 19.000 -1.276 0.000 0.819 199 A HN 0.563 nan 8.150 nan 0.000 0.442 200 E N -1.475 118.571 120.200 -0.256 0.000 2.541 200 E HA 0.076 4.426 4.350 -0.000 0.000 0.219 200 E C -0.435 176.065 176.600 -0.167 0.000 0.922 200 E CA -0.128 56.164 56.400 -0.179 0.000 1.095 200 E CB 0.577 30.173 29.700 -0.173 0.000 1.112 200 E HN 0.353 nan 8.360 nan 0.000 0.516 201 T N 1.952 116.399 114.554 -0.178 0.000 2.834 201 T HA 0.053 4.403 4.350 -0.000 0.000 0.298 201 T C -0.313 174.043 174.700 -0.574 0.000 0.966 201 T CA 0.037 61.895 62.100 -0.403 0.000 1.141 201 T CB 0.800 69.361 68.868 -0.510 0.000 0.905 201 T HN -0.070 nan 8.240 nan 0.000 0.535 202 D N 2.088 122.166 120.400 -0.536 0.000 2.359 202 D HA 0.219 4.859 4.640 -0.000 0.000 0.230 202 D C -0.266 175.731 176.300 -0.505 0.000 1.118 202 D CA -0.835 52.922 54.000 -0.406 0.000 0.844 202 D CB 0.314 40.968 40.800 -0.243 0.000 1.059 202 D HN 0.427 nan 8.370 nan 0.000 0.493 203 F N 2.375 122.236 119.950 -0.149 0.000 2.660 203 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 203 F C 2.004 177.736 175.800 -0.114 0.000 1.103 203 F CA -0.417 57.501 58.000 -0.137 0.000 1.340 203 F CB 0.231 39.138 39.000 -0.154 0.000 1.048 203 F HN 0.188 nan 8.300 nan 0.000 0.551 204 R N 0.833 121.327 120.500 -0.011 0.000 2.081 204 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 204 R C -0.558 175.730 176.300 -0.020 0.000 1.131 204 R CA 1.509 57.589 56.100 -0.033 0.000 0.960 204 R CB -1.766 28.484 30.300 -0.084 0.000 0.856 204 R HN 0.202 nan 8.270 nan 0.000 0.436 205 P HA -0.111 nan 4.420 nan 0.000 0.215 205 P C 0.132 177.431 177.300 -0.003 0.000 1.153 205 P CA 1.360 64.444 63.100 -0.026 0.000 0.853 205 P CB 0.054 31.727 31.700 -0.045 0.000 0.788 206 D N -1.191 119.227 120.400 0.029 0.000 2.123 206 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 206 D C 1.910 178.229 176.300 0.032 0.000 0.992 206 D CA 1.165 55.196 54.000 0.053 0.000 0.833 206 D CB -0.722 40.162 40.800 0.140 0.000 0.954 206 D HN 0.058 nan 8.370 nan 0.000 0.455 207 M N 0.556 120.173 119.600 0.030 0.000 2.144 207 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 207 M C 2.224 178.527 176.300 0.005 0.000 1.067 207 M CA 1.217 56.524 55.300 0.012 0.000 1.095 207 M CB -1.147 31.455 32.600 0.004 0.000 1.365 207 M HN 0.072 nan 8.290 nan 0.000 0.406 208 A N -0.077 122.743 122.820 0.001 0.000 2.168 208 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 208 A C 2.115 179.696 177.584 -0.004 0.000 1.152 208 A CA 1.063 53.098 52.037 -0.003 0.000 0.716 208 A CB -0.403 18.592 19.000 -0.009 0.000 0.794 208 A HN 0.510 nan 8.150 nan 0.000 0.465 209 K N -0.590 119.808 120.400 -0.004 0.000 2.367 209 K HA 0.284 4.604 4.320 -0.000 0.000 0.194 209 K C -0.427 176.170 176.600 -0.004 0.000 1.027 209 K CA -0.012 56.270 56.287 -0.009 0.000 1.075 209 K CB 0.276 32.765 32.500 -0.017 0.000 0.845 209 K HN 0.436 nan 8.250 nan 0.000 0.529 210 I N 3.397 123.970 120.570 0.005 0.000 2.347 210 I HA -0.027 4.143 4.170 -0.000 0.000 0.294 210 I C 0.099 176.226 176.117 0.018 0.000 1.090 210 I CA -0.063 61.245 61.300 0.014 0.000 1.314 210 I CB 0.501 38.512 38.000 0.019 0.000 1.423 210 I HN 0.118 nan 8.210 nan 0.000 0.503 211 D N 6.418 126.829 120.400 0.018 0.000 2.670 211 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 211 D C -0.137 176.180 176.300 0.028 0.000 1.286 211 D CA -0.123 53.888 54.000 0.018 0.000 0.830 211 D CB 0.122 40.927 40.800 0.008 0.000 1.065 211 D HN 0.234 nan 8.370 nan 0.000 0.486 212 V N -4.054 115.886 119.914 0.043 0.000 3.074 212 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 212 V C -2.884 173.263 176.094 0.088 0.000 1.117 212 V CA -2.630 59.704 62.300 0.058 0.000 1.014 212 V CB 1.393 33.257 31.823 0.068 0.000 1.057 212 V HN -0.283 nan 8.190 nan 0.000 0.438 213 P HA 0.308 nan 4.420 nan 0.000 0.262 213 P C -0.490 177.012 177.300 0.337 0.000 1.182 213 P CA 0.679 63.883 63.100 0.173 0.000 0.761 213 P CB 0.272 32.020 31.700 0.080 0.000 0.795 214 T N 3.523 118.247 114.554 0.284 0.000 2.921 214 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 214 T C -1.160 173.541 174.700 0.003 0.000 1.013 214 T CA -0.397 61.775 62.100 0.121 0.000 0.990 214 T CB 0.886 69.787 68.868 0.054 0.000 1.023 214 T HN 0.140 nan 8.240 nan 0.000 0.447 215 L N 4.427 125.457 121.223 -0.322 0.000 2.349 215 L HA 0.768 5.108 4.340 -0.000 0.000 0.278 215 L C -1.212 175.527 176.870 -0.217 0.000 0.996 215 L CA -0.577 54.066 54.840 -0.329 0.000 0.825 215 L CB 1.404 43.031 42.059 -0.719 0.000 1.243 215 L HN 0.451 nan 8.230 nan 0.000 0.412 216 V N 6.692 126.552 119.914 -0.090 0.000 2.394 216 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 216 V C 0.182 176.252 176.094 -0.040 0.000 1.031 216 V CA -0.319 61.964 62.300 -0.029 0.000 0.881 216 V CB 1.283 33.126 31.823 0.033 0.000 0.982 216 V HN 0.629 nan 8.190 nan 0.000 0.451 217 I N 4.276 124.816 120.570 -0.050 0.000 2.509 217 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 217 I C -0.716 175.284 176.117 -0.195 0.000 1.020 217 I CA -0.570 60.599 61.300 -0.219 0.000 1.088 217 I CB 2.055 39.865 38.000 -0.317 0.000 1.267 217 I HN 0.676 nan 8.210 nan 0.000 0.430 218 H N 1.967 120.717 119.070 -0.533 0.000 3.079 218 H HA 0.527 5.083 4.556 -0.000 0.000 0.356 218 H C -0.400 174.509 175.328 -0.699 0.000 1.221 218 H CA -0.455 55.344 56.048 -0.415 0.000 1.185 218 H CB 2.167 31.919 29.762 -0.017 0.000 1.882 218 H HN 0.731 nan 8.280 nan 0.000 0.543 219 G N 0.651 109.196 108.800 -0.426 0.000 2.356 219 G HA2 0.197 4.157 3.960 -0.000 0.000 0.298 219 G HA3 0.197 4.157 3.960 -0.000 0.000 0.298 219 G C 0.025 174.830 174.900 -0.158 0.000 1.145 219 G CA -0.399 44.481 45.100 -0.366 0.000 0.850 219 G HN 0.782 nan 8.290 nan 0.000 0.487 220 D N 0.604 120.849 120.400 -0.257 0.000 2.325 220 D HA 0.074 4.714 4.640 -0.000 0.000 0.225 220 D C 1.499 177.793 176.300 -0.010 0.000 1.096 220 D CA 0.152 54.061 54.000 -0.152 0.000 0.844 220 D CB 0.283 40.927 40.800 -0.260 0.000 0.925 220 D HN 0.413 nan 8.370 nan 0.000 0.513 221 G N -0.251 108.542 108.800 -0.012 0.000 3.502 221 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.267 221 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.267 221 G C -0.000 174.934 174.900 0.057 0.000 1.090 221 G CA -0.476 44.639 45.100 0.025 0.000 0.795 221 G HN 0.118 nan 8.290 nan 0.000 0.535 222 D N 0.734 121.196 120.400 0.103 0.000 2.382 222 D HA 0.076 4.716 4.640 -0.000 0.000 0.259 222 D C 1.163 177.528 176.300 0.109 0.000 1.224 222 D CA 0.117 54.203 54.000 0.144 0.000 0.894 222 D CB 0.951 41.920 40.800 0.281 0.000 1.127 222 D HN 0.266 nan 8.370 nan 0.000 0.487 223 Q N 2.852 122.690 119.800 0.064 0.000 2.432 223 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 223 Q C 1.172 177.211 176.000 0.064 0.000 0.945 223 Q CA 0.325 56.160 55.803 0.052 0.000 0.924 223 Q CB 0.794 29.545 28.738 0.022 0.000 1.016 223 Q HN 0.568 nan 8.270 nan 0.000 0.503 224 I N -0.901 119.672 120.570 0.005 0.000 2.899 224 I HA 0.036 4.206 4.170 -0.000 0.000 0.257 224 I C 0.694 176.839 176.117 0.046 0.000 1.115 224 I CA 0.653 61.959 61.300 0.011 0.000 1.451 224 I CB 0.207 38.060 38.000 -0.244 0.000 1.251 224 I HN -0.219 nan 8.210 nan 0.000 0.456 225 V N 4.209 124.020 119.914 -0.171 0.000 2.289 225 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 225 V C -2.468 173.705 176.094 0.131 0.000 1.026 225 V CA -1.532 60.657 62.300 -0.184 0.000 0.807 225 V CB 1.049 32.624 31.823 -0.412 0.000 1.044 225 V HN 0.047 nan 8.190 nan 0.000 0.443 226 P HA 0.043 nan 4.420 nan 0.000 0.262 226 P C 0.823 178.120 177.300 -0.004 0.000 1.199 226 P CA 0.134 63.303 63.100 0.114 0.000 0.763 226 P CB 0.359 32.120 31.700 0.101 0.000 0.790 227 F N 4.717 124.555 119.950 -0.187 0.000 2.091 227 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 227 F C 1.781 177.392 175.800 -0.316 0.000 1.103 227 F CA 1.635 59.316 58.000 -0.533 0.000 1.228 227 F CB -0.076 38.756 39.000 -0.280 0.000 0.984 227 F HN 0.255 nan 8.300 nan 0.000 0.477 228 E N -0.138 119.748 120.200 -0.523 0.000 2.204 228 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 228 E C 2.046 178.412 176.600 -0.389 0.000 0.990 228 E CA 1.848 57.892 56.400 -0.594 0.000 0.821 228 E CB -0.564 28.980 29.700 -0.259 0.000 0.750 228 E HN 0.627 nan 8.360 nan 0.000 0.477 229 T N -2.964 111.463 114.554 -0.213 0.000 3.054 229 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 229 T C 1.350 176.088 174.700 0.063 0.000 1.035 229 T CA 0.602 62.690 62.100 -0.019 0.000 0.941 229 T CB 0.301 69.194 68.868 0.042 0.000 1.026 229 T HN 0.133 nan 8.240 nan 0.000 0.533 230 T N -1.535 112.951 114.554 -0.114 0.000 3.216 230 T HA 0.450 4.800 4.350 -0.000 0.000 0.167 230 T C 2.175 176.791 174.700 -0.140 0.000 0.905 230 T CA 0.586 62.641 62.100 -0.075 0.000 1.042 230 T CB -0.705 68.136 68.868 -0.045 0.000 1.787 230 T HN 0.084 nan 8.240 nan 0.000 0.355 231 G N 1.530 110.207 108.800 -0.204 0.000 2.513 231 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 231 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 231 G C 1.570 176.426 174.900 -0.073 0.000 1.160 231 G CA 1.572 46.662 45.100 -0.018 0.000 0.767 231 G HN 0.709 nan 8.290 nan 0.000 0.571 232 K N -0.239 119.929 120.400 -0.388 0.000 2.074 232 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 232 K C 2.549 179.042 176.600 -0.179 0.000 1.048 232 K CA 1.656 57.696 56.287 -0.411 0.000 0.926 232 K CB -0.204 31.739 32.500 -0.929 0.000 0.713 232 K HN 0.260 nan 8.250 nan 0.000 0.444 233 V N 0.583 120.405 119.914 -0.153 0.000 2.407 233 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 233 V C 2.334 178.408 176.094 -0.033 0.000 1.041 233 V CA 1.607 63.871 62.300 -0.060 0.000 1.040 233 V CB -0.405 31.418 31.823 0.000 0.000 0.671 233 V HN 0.454 nan 8.190 nan 0.000 0.455 234 A N 0.480 123.280 122.820 -0.033 0.000 1.908 234 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 234 A C 2.406 179.988 177.584 -0.004 0.000 1.181 234 A CA 2.240 54.267 52.037 -0.017 0.000 0.627 234 A CB -0.793 18.198 19.000 -0.014 0.000 0.818 234 A HN 0.573 nan 8.150 nan 0.000 0.445 235 A N -0.369 122.454 122.820 0.005 0.000 1.972 235 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 235 A C 1.903 179.497 177.584 0.016 0.000 1.169 235 A CA 1.573 53.622 52.037 0.020 0.000 0.635 235 A CB -0.428 18.598 19.000 0.043 0.000 0.810 235 A HN 0.671 nan 8.150 nan 0.000 0.446 236 E N -0.372 119.830 120.200 0.004 0.000 2.158 236 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 236 E C 1.761 178.364 176.600 0.005 0.000 0.982 236 E CA 0.692 57.095 56.400 0.005 0.000 0.823 236 E CB -0.166 29.533 29.700 -0.002 0.000 0.766 236 E HN 0.606 nan 8.360 nan 0.000 0.468 237 L N 0.832 122.055 121.223 0.001 0.000 2.240 237 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 237 L C 1.011 177.883 176.870 0.004 0.000 1.106 237 L CA 0.249 55.089 54.840 -0.000 0.000 0.793 237 L CB 0.119 42.174 42.059 -0.007 0.000 0.927 237 L HN 0.034 nan 8.230 nan 0.000 0.446 238 I N 0.993 121.568 120.570 0.007 0.000 2.337 238 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 238 I C 0.605 176.734 176.117 0.020 0.000 1.046 238 I CA -0.179 61.129 61.300 0.013 0.000 1.324 238 I CB 0.857 38.865 38.000 0.014 0.000 1.409 238 I HN 0.002 nan 8.210 nan 0.000 0.494 239 K N 5.347 125.758 120.400 0.019 0.000 2.447 239 K HA 0.121 4.440 4.320 -0.000 0.000 0.281 239 K C 1.119 177.737 176.600 0.031 0.000 1.031 239 K CA 1.011 57.311 56.287 0.021 0.000 1.019 239 K CB 0.259 32.770 32.500 0.017 0.000 0.918 239 K HN 0.919 nan 8.250 nan 0.000 0.476 240 G N 2.139 110.959 108.800 0.033 0.000 2.184 240 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 240 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 240 G C 0.179 175.114 174.900 0.059 0.000 0.975 240 G CA 0.197 45.324 45.100 0.044 0.000 0.642 240 G HN 0.924 nan 8.290 nan 0.000 0.536 241 A N -0.043 122.808 122.820 0.052 0.000 2.462 241 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 241 A C 0.523 178.142 177.584 0.059 0.000 1.076 241 A CA 0.880 52.951 52.037 0.057 0.000 0.773 241 A CB 0.386 19.408 19.000 0.035 0.000 1.010 241 A HN 0.771 nan 8.150 nan 0.000 0.493 242 E N 1.044 121.284 120.200 0.067 0.000 2.204 242 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 242 E C -1.603 175.020 176.600 0.038 0.000 0.974 242 E CA -0.678 55.760 56.400 0.064 0.000 0.815 242 E CB 1.089 30.848 29.700 0.098 0.000 1.119 242 E HN 0.532 nan 8.360 nan 0.000 0.393 243 L N 3.842 125.091 121.223 0.044 0.000 2.333 243 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 243 L C -1.308 175.576 176.870 0.024 0.000 1.004 243 L CA -0.327 54.538 54.840 0.042 0.000 0.820 243 L CB 1.314 43.422 42.059 0.081 0.000 1.247 243 L HN 0.447 nan 8.230 nan 0.000 0.416 244 K N 4.328 124.717 120.400 -0.018 0.000 2.292 244 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 244 K C -1.504 175.011 176.600 -0.141 0.000 0.940 244 K CA -0.823 55.447 56.287 -0.028 0.000 0.811 244 K CB 2.384 34.896 32.500 0.020 0.000 1.120 244 K HN 0.418 nan 8.250 nan 0.000 0.428 245 V N 4.188 124.024 119.914 -0.130 0.000 2.384 245 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 245 V C -0.921 175.109 176.094 -0.107 0.000 1.020 245 V CA -0.918 61.203 62.300 -0.300 0.000 0.850 245 V CB 0.782 32.341 31.823 -0.441 0.000 0.987 245 V HN 0.563 nan 8.190 nan 0.000 0.436 246 Y N 3.577 123.617 120.300 -0.433 0.000 2.383 246 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 246 Y C 0.660 176.355 175.900 -0.343 0.000 0.986 246 Y CA -1.364 56.496 58.100 -0.400 0.000 1.175 246 Y CB 0.880 38.947 38.460 -0.655 0.000 1.152 246 Y HN 0.581 nan 8.280 nan 0.000 0.511 247 K N 4.056 124.416 120.400 -0.067 0.000 2.447 247 K HA -0.049 4.271 4.320 -0.000 0.000 0.281 247 K C 0.006 176.580 176.600 -0.045 0.000 1.031 247 K CA 0.332 56.577 56.287 -0.071 0.000 1.019 247 K CB 0.225 32.700 32.500 -0.041 0.000 0.918 247 K HN 0.763 nan 8.250 nan 0.000 0.476 248 D N 0.448 120.816 120.400 -0.054 0.000 3.059 248 D HA -0.228 4.412 4.640 -0.000 0.000 0.213 248 D C -0.245 176.042 176.300 -0.022 0.000 1.144 248 D CA 1.413 55.402 54.000 -0.020 0.000 0.975 248 D CB -1.302 39.506 40.800 0.014 0.000 1.125 248 D HN 0.683 nan 8.370 nan 0.000 0.412 249 A N 0.964 123.708 122.820 -0.126 0.000 2.445 249 A HA 0.480 4.800 4.320 -0.000 0.000 0.242 249 A C -1.582 175.954 177.584 -0.079 0.000 1.075 249 A CA -0.545 51.355 52.037 -0.228 0.000 0.777 249 A CB 0.542 19.128 19.000 -0.690 0.000 1.013 249 A HN 0.045 nan 8.150 nan 0.000 0.493 250 P HA 0.137 nan 4.420 nan 0.000 0.297 250 P C 0.301 177.660 177.300 0.099 0.000 1.307 250 P CA -0.128 62.999 63.100 0.045 0.000 0.773 250 P CB 0.619 32.339 31.700 0.034 0.000 1.265 251 H N 0.028 119.042 119.070 -0.092 0.000 2.352 251 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 251 H C 1.601 176.791 175.328 -0.229 0.000 1.097 251 H CA 2.360 58.345 56.048 -0.105 0.000 1.311 251 H CB -0.985 28.669 29.762 -0.180 0.000 1.377 251 H HN 0.530 nan 8.280 nan 0.000 0.504 252 G N -0.262 108.088 108.800 -0.751 0.000 3.471 252 G HA2 0.044 4.004 3.960 -0.000 0.000 0.254 252 G HA3 0.044 4.004 3.960 -0.000 0.000 0.254 252 G C 0.691 175.380 174.900 -0.352 0.000 1.199 252 G CA 0.064 44.548 45.100 -1.026 0.000 1.683 252 G HN 0.539 nan 8.290 nan 0.000 0.625 253 F N -0.856 118.909 119.950 -0.307 0.000 2.661 253 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 253 F C 2.025 177.773 175.800 -0.087 0.000 1.137 253 F CA 0.126 58.066 58.000 -0.100 0.000 1.454 253 F CB -0.018 38.914 39.000 -0.112 0.000 1.103 253 F HN 0.173 nan 8.300 nan 0.000 0.577 254 A N 0.618 123.028 122.820 -0.684 0.000 2.125 254 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 254 A C 2.151 179.598 177.584 -0.228 0.000 1.156 254 A CA 1.751 53.511 52.037 -0.462 0.000 0.671 254 A CB -1.038 17.519 19.000 -0.739 0.000 0.794 254 A HN 0.345 nan 8.150 nan 0.000 0.459 255 V N -0.454 119.359 119.914 -0.169 0.000 2.436 255 V HA -0.119 4.001 4.120 -0.000 0.000 0.240 255 V C 2.879 178.924 176.094 -0.082 0.000 1.040 255 V CA 2.109 64.333 62.300 -0.126 0.000 1.052 255 V CB -0.846 30.946 31.823 -0.051 0.000 0.707 255 V HN 0.745 nan 8.190 nan 0.000 0.469 256 T N -2.008 112.575 114.554 0.049 0.000 2.951 256 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 256 T C 1.107 175.775 174.700 -0.054 0.000 1.073 256 T CA 1.400 63.530 62.100 0.050 0.000 1.134 256 T CB -0.312 68.687 68.868 0.219 0.000 0.884 256 T HN 0.569 nan 8.240 nan 0.000 0.479 257 H N -0.020 119.081 119.070 0.051 0.000 2.505 257 H HA 0.755 5.311 4.556 -0.000 0.000 0.260 257 H C 1.661 177.014 175.328 0.042 0.000 1.168 257 H CA -0.256 55.821 56.048 0.048 0.000 0.945 257 H CB 0.020 29.890 29.762 0.180 0.000 1.800 257 H HN 0.391 nan 8.280 nan 0.000 0.586 258 A N 0.381 123.205 122.820 0.008 0.000 1.892 258 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 258 A C 2.206 179.753 177.584 -0.062 0.000 1.188 258 A CA 2.065 54.074 52.037 -0.046 0.000 0.631 258 A CB -0.262 18.634 19.000 -0.172 0.000 0.822 258 A HN 0.568 nan 8.150 nan 0.000 0.447 259 Q N -0.927 118.816 119.800 -0.096 0.000 2.079 259 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 259 Q C 2.305 178.242 176.000 -0.106 0.000 0.974 259 Q CA 1.806 57.538 55.803 -0.119 0.000 0.840 259 Q CB -0.181 28.502 28.738 -0.092 0.000 0.898 259 Q HN 0.826 nan 8.270 nan 0.000 0.430 260 Q N -0.032 119.723 119.800 -0.075 0.000 2.084 260 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 260 Q C 2.141 178.183 176.000 0.069 0.000 0.978 260 Q CA 1.341 57.095 55.803 -0.081 0.000 0.844 260 Q CB -0.101 28.464 28.738 -0.288 0.000 0.898 260 Q HN 0.427 nan 8.270 nan 0.000 0.426 261 L N 1.212 122.553 121.223 0.196 0.000 2.046 261 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 261 L C 1.661 178.591 176.870 0.101 0.000 1.077 261 L CA 1.798 56.814 54.840 0.294 0.000 0.747 261 L CB -0.698 41.566 42.059 0.341 0.000 0.896 261 L HN 0.220 nan 8.230 nan 0.000 0.432 262 N N 0.219 118.860 118.700 -0.097 0.000 2.069 262 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 262 N C 1.765 177.116 175.510 -0.265 0.000 1.031 262 N CA 1.837 54.647 53.050 -0.400 0.000 0.852 262 N CB -0.233 37.589 38.487 -1.109 0.000 1.018 262 N HN 0.557 nan 8.380 nan 0.000 0.423 263 E N 0.205 120.317 120.200 -0.146 0.000 2.106 263 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 263 E C 0.959 177.630 176.600 0.119 0.000 0.984 263 E CA 0.810 57.244 56.400 0.056 0.000 0.806 263 E CB 0.012 29.742 29.700 0.050 0.000 0.750 263 E HN 0.336 nan 8.360 nan 0.000 0.458 264 D N 0.714 121.188 120.400 0.124 0.000 2.149 264 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 264 D C 2.090 178.495 176.300 0.176 0.000 0.972 264 D CA 0.663 54.762 54.000 0.165 0.000 0.835 264 D CB -0.094 40.832 40.800 0.209 0.000 0.966 264 D HN 0.144 nan 8.370 nan 0.000 0.476 265 L N 0.207 121.525 121.223 0.159 0.000 2.017 265 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 265 L C 2.441 179.413 176.870 0.170 0.000 1.073 265 L CA 0.572 55.509 54.840 0.163 0.000 0.745 265 L CB -0.403 41.753 42.059 0.161 0.000 0.894 265 L HN 0.075 nan 8.230 nan 0.000 0.432 266 L N 0.225 121.558 121.223 0.183 0.000 2.012 266 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 266 L C 2.640 179.604 176.870 0.157 0.000 1.073 266 L CA 2.108 57.053 54.840 0.175 0.000 0.748 266 L CB -0.750 41.504 42.059 0.324 0.000 0.891 266 L HN 0.179 nan 8.230 nan 0.000 0.431 267 A N -1.249 121.677 122.820 0.176 0.000 1.933 267 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 267 A C 2.271 179.954 177.584 0.166 0.000 1.175 267 A CA 1.824 53.955 52.037 0.156 0.000 0.628 267 A CB -1.147 17.943 19.000 0.150 0.000 0.814 267 A HN 0.538 nan 8.150 nan 0.000 0.444 268 F N 0.511 120.487 119.950 0.042 0.000 2.134 268 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 268 F C 1.858 177.663 175.800 0.009 0.000 1.097 268 F CA 1.654 59.668 58.000 0.024 0.000 1.264 268 F CB -0.292 38.716 39.000 0.013 0.000 1.001 268 F HN 0.136 nan 8.300 nan 0.000 0.479 269 L N -0.041 121.184 121.223 0.002 0.000 2.131 269 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 269 L C 2.090 178.942 176.870 -0.031 0.000 1.092 269 L CA 1.482 56.257 54.840 -0.109 0.000 0.759 269 L CB -0.541 41.367 42.059 -0.253 0.000 0.903 269 L HN 0.030 nan 8.230 nan 0.000 0.435 270 K N -0.142 120.277 120.400 0.031 0.000 2.404 270 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 270 K C 0.785 177.386 176.600 0.002 0.000 1.023 270 K CA -0.283 56.042 56.287 0.065 0.000 1.094 270 K CB 0.147 32.713 32.500 0.110 0.000 0.841 270 K HN 0.319 nan 8.250 nan 0.000 0.523 271 R N 0.000 120.462 120.500 -0.064 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 271 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535