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 3iw6_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.055 0.000 1.382 4 E CA 0.000 56.424 56.400 0.039 0.000 0.976 4 E CB 0.000 29.717 29.700 0.028 0.000 0.812 5 R N 2.349 122.897 120.500 0.080 0.000 2.537 5 R HA 0.282 4.853 4.340 0.384 0.000 0.281 5 R C -1.908 174.462 176.300 0.116 0.000 0.988 5 R CA -0.678 55.499 56.100 0.128 0.000 1.077 5 R CB -0.017 30.372 30.300 0.148 0.000 0.932 5 R HN 0.451 nan 8.270 nan 0.000 0.409 6 P HA 0.108 nan 4.420 nan 0.000 0.274 6 P C -0.886 176.475 177.300 0.102 0.000 1.237 6 P CA -0.227 62.872 63.100 -0.002 0.000 0.793 6 P CB 0.692 32.264 31.700 -0.212 0.000 0.977 7 T N 2.024 116.602 114.554 0.040 0.000 2.832 7 T HA 0.349 4.930 4.350 0.384 0.000 0.296 7 T C -0.072 174.679 174.700 0.086 0.000 0.968 7 T CA 0.220 62.403 62.100 0.139 0.000 1.107 7 T CB -0.199 68.722 68.868 0.088 0.000 0.916 7 T HN 0.081 nan 8.240 nan 0.000 0.517 8 F N 2.313 122.291 119.950 0.046 0.000 2.440 8 F HA 0.601 5.357 4.527 0.382 0.000 0.328 8 F C 0.087 175.968 175.800 0.135 0.000 1.070 8 F CA -1.080 56.939 58.000 0.031 0.000 1.011 8 F CB 1.077 40.074 39.000 -0.004 0.000 1.226 8 F HN 0.603 nan 8.300 nan 0.000 0.491 9 Y N -0.988 119.415 120.300 0.173 0.000 2.576 9 Y HA 0.869 5.650 4.550 0.385 0.000 0.346 9 Y C -1.251 174.751 175.900 0.171 0.000 1.018 9 Y CA -1.797 56.385 58.100 0.138 0.000 1.050 9 Y CB 1.336 39.840 38.460 0.074 0.000 1.280 9 Y HN 0.539 nan 8.280 nan 0.000 0.474 10 R N 1.810 122.437 120.500 0.212 0.000 2.832 10 R HA 0.627 5.198 4.340 0.384 0.000 0.271 10 R C -1.369 175.071 176.300 0.233 0.000 0.996 10 R CA -1.077 55.114 56.100 0.151 0.000 0.977 10 R CB 2.066 32.462 30.300 0.161 0.000 1.168 10 R HN 0.857 nan 8.270 nan 0.000 0.482 11 Q N 0.809 120.732 119.800 0.204 0.000 2.545 11 Q HA 0.228 4.799 4.340 0.384 0.000 0.273 11 Q C -1.534 174.580 176.000 0.190 0.000 0.975 11 Q CA -0.793 55.126 55.803 0.194 0.000 0.876 11 Q CB 1.874 30.739 28.738 0.213 0.000 1.472 11 Q HN 0.652 nan 8.270 nan 0.000 0.389 12 E N 1.667 121.957 120.200 0.150 0.000 2.331 12 E HA 0.498 5.078 4.350 0.384 0.000 0.272 12 E C -1.055 175.604 176.600 0.098 0.000 1.036 12 E CA -0.366 56.127 56.400 0.155 0.000 0.864 12 E CB 0.948 30.718 29.700 0.117 0.000 1.035 12 E HN 0.388 nan 8.360 nan 0.000 0.408 13 L N 3.086 124.374 121.223 0.109 0.000 2.528 13 L HA 0.302 4.873 4.340 0.384 0.000 0.267 13 L C -0.884 176.038 176.870 0.087 0.000 0.961 13 L CA -0.932 53.914 54.840 0.011 0.000 0.866 13 L CB 1.320 43.267 42.059 -0.187 0.000 1.248 13 L HN 0.405 nan 8.230 nan 0.000 0.404 14 N N 1.867 120.604 118.700 0.062 0.000 2.738 14 N HA -0.246 4.724 4.740 0.384 0.000 0.249 14 N C 0.721 176.287 175.510 0.094 0.000 1.047 14 N CA 1.620 54.711 53.050 0.069 0.000 0.707 14 N CB -1.261 37.263 38.487 0.062 0.000 0.937 14 N HN 0.959 nan 8.380 nan 0.000 0.545 15 K N -4.497 115.958 120.400 0.091 0.000 3.548 15 K HA -0.226 4.324 4.320 0.384 0.000 0.296 15 K C 0.474 177.137 176.600 0.104 0.000 1.324 15 K CA 1.874 58.210 56.287 0.081 0.000 0.976 15 K CB -2.478 30.054 32.500 0.054 0.000 1.294 15 K HN 0.860 nan 8.250 nan 0.000 0.464 16 T N 1.146 115.805 114.554 0.175 0.000 2.794 16 T HA 0.712 5.292 4.350 0.384 0.000 0.280 16 T C 0.339 175.228 174.700 0.316 0.000 0.987 16 T CA -0.633 61.593 62.100 0.210 0.000 0.993 16 T CB 1.384 70.435 68.868 0.304 0.000 0.939 16 T HN 0.354 nan 8.240 nan 0.000 0.449 17 I N 2.799 123.494 120.570 0.208 0.000 2.441 17 I HA 0.211 4.612 4.170 0.384 0.000 0.287 17 I C -0.745 175.554 176.117 0.303 0.000 1.049 17 I CA -0.377 61.076 61.300 0.256 0.000 1.381 17 I CB 0.681 38.774 38.000 0.154 0.000 1.409 17 I HN 0.666 nan 8.210 nan 0.000 0.523 18 W N 5.357 126.739 121.300 0.136 0.000 2.417 18 W HA 0.394 5.284 4.660 0.383 0.000 0.315 18 W C -0.096 176.476 176.519 0.088 0.000 1.045 18 W CA -0.607 56.864 57.345 0.211 0.000 1.221 18 W CB 0.938 30.493 29.460 0.158 0.000 1.309 18 W HN 0.356 nan 8.180 nan 0.000 0.453 19 E N 3.385 123.754 120.200 0.282 0.000 2.129 19 E HA 0.477 5.057 4.350 0.384 0.000 0.268 19 E C -0.550 176.089 176.600 0.064 0.000 0.900 19 E CA -0.909 55.576 56.400 0.143 0.000 0.755 19 E CB 1.747 31.574 29.700 0.213 0.000 1.117 19 E HN 0.283 nan 8.360 nan 0.000 0.410 20 V N -0.073 119.734 119.914 -0.179 0.000 3.001 20 V HA 0.626 4.977 4.120 0.384 0.000 0.314 20 V C -2.887 172.744 176.094 -0.773 0.000 1.099 20 V CA -3.144 58.897 62.300 -0.432 0.000 0.989 20 V CB 1.911 33.576 31.823 -0.264 0.000 1.040 20 V HN 0.345 nan 8.190 nan 0.000 0.434 21 P HA 0.196 nan 4.420 nan 0.000 0.269 21 P C 0.586 177.668 177.300 -0.363 0.000 1.215 21 P CA 0.034 62.520 63.100 -1.023 0.000 0.780 21 P CB 0.488 31.582 31.700 -1.010 0.000 0.898 22 E N 1.820 121.915 120.200 -0.175 0.000 2.204 22 E HA -0.215 4.366 4.350 0.384 0.000 0.195 22 E C 1.872 178.417 176.600 -0.091 0.000 0.990 22 E CA 0.905 57.323 56.400 0.029 0.000 0.821 22 E CB -0.186 29.497 29.700 -0.028 0.000 0.750 22 E HN 0.413 nan 8.360 nan 0.000 0.477 23 R N 0.026 120.341 120.500 -0.309 0.000 2.159 23 R HA -0.194 4.376 4.340 0.384 0.000 0.252 23 R C 0.249 176.282 176.300 -0.445 0.000 1.144 23 R CA 1.446 57.244 56.100 -0.503 0.000 0.961 23 R CB -0.172 29.566 30.300 -0.936 0.000 0.877 23 R HN 0.126 nan 8.270 nan 0.000 0.444 24 Y N 0.729 121.009 120.300 -0.033 0.000 2.341 24 Y HA 0.262 5.043 4.550 0.384 0.000 0.340 24 Y C 0.260 176.266 175.900 0.177 0.000 0.997 24 Y CA -0.830 57.291 58.100 0.035 0.000 1.149 24 Y CB 1.298 39.756 38.460 -0.003 0.000 1.171 24 Y HN 0.024 nan 8.280 nan 0.000 0.494 25 Q N 1.616 121.602 119.800 0.310 0.000 2.445 25 Q HA 0.340 4.910 4.340 0.384 0.000 0.281 25 Q C -0.281 175.855 176.000 0.226 0.000 1.101 25 Q CA -0.977 54.975 55.803 0.249 0.000 0.833 25 Q CB 1.714 30.558 28.738 0.177 0.000 1.416 25 Q HN 0.765 nan 8.270 nan 0.000 0.451 26 N N -0.098 118.686 118.700 0.140 0.000 2.758 26 N HA -0.189 4.781 4.740 0.384 0.000 0.248 26 N C -0.817 174.733 175.510 0.067 0.000 1.076 26 N CA 0.319 53.419 53.050 0.083 0.000 0.696 26 N CB -1.614 36.914 38.487 0.068 0.000 0.979 26 N HN 0.382 nan 8.380 nan 0.000 0.550 27 L N 0.453 121.713 121.223 0.063 0.000 2.513 27 L HA 0.136 4.706 4.340 0.384 0.000 0.272 27 L C 0.871 177.677 176.870 -0.105 0.000 1.187 27 L CA 1.031 55.843 54.840 -0.047 0.000 0.895 27 L CB 0.766 42.750 42.059 -0.126 0.000 1.147 27 L HN 0.248 nan 8.230 nan 0.000 0.483 28 S N 5.037 120.659 115.700 -0.131 0.000 2.736 28 S HA 0.576 5.276 4.470 0.384 0.000 0.285 28 S C -2.648 171.867 174.600 -0.143 0.000 1.163 28 S CA -1.377 56.755 58.200 -0.114 0.000 1.025 28 S CB 1.257 64.425 63.200 -0.054 0.000 1.030 28 S HN 0.238 nan 8.310 nan 0.000 0.486 29 P HA 0.062 nan 4.420 nan 0.000 0.265 29 P C 0.617 177.881 177.300 -0.060 0.000 1.193 29 P CA -0.145 62.882 63.100 -0.122 0.000 0.765 29 P CB 0.696 32.343 31.700 -0.089 0.000 0.823 30 V N 0.820 120.712 119.914 -0.036 0.000 3.473 30 V HA 0.616 4.966 4.120 0.384 0.000 0.253 30 V C 0.613 176.707 176.094 -0.001 0.000 1.340 30 V CA 0.719 63.009 62.300 -0.016 0.000 1.103 30 V CB -0.013 31.801 31.823 -0.014 0.000 0.881 30 V HN 0.639 nan 8.190 nan 0.000 0.451 31 G N -0.665 108.143 108.800 0.013 0.000 2.523 31 G HA2 0.666 4.856 3.960 0.384 0.000 0.291 31 G HA3 0.666 4.856 3.960 0.384 0.000 0.291 31 G C -1.281 173.642 174.900 0.037 0.000 1.450 31 G CA 0.280 45.391 45.100 0.019 0.000 0.790 31 G HN 0.612 nan 8.290 nan 0.000 0.496 36 G N -0.137 108.508 108.800 -0.259 0.000 2.349 36 G HA2 0.607 4.797 3.960 0.384 0.000 0.294 36 G HA3 0.607 4.797 3.960 0.384 0.000 0.294 36 G C -0.904 173.928 174.900 -0.112 0.000 1.380 36 G CA 0.197 45.165 45.100 -0.220 0.000 0.811 36 G HN 1.446 nan 8.290 nan 0.000 0.519 37 S N -1.331 114.334 115.700 -0.057 0.000 2.593 37 S HA 0.816 5.516 4.470 0.384 0.000 0.297 37 S C -0.663 174.111 174.600 0.290 0.000 1.112 37 S CA -0.834 57.440 58.200 0.124 0.000 1.043 37 S CB 2.058 65.402 63.200 0.240 0.000 1.054 37 S HN 1.087 nan 8.310 nan 0.000 0.516 38 V N 1.059 121.129 119.914 0.259 0.000 2.487 38 V HA 0.427 4.778 4.120 0.384 0.000 0.298 38 V C -0.528 175.621 176.094 0.092 0.000 1.028 38 V CA -0.692 61.745 62.300 0.228 0.000 0.860 38 V CB 1.141 33.023 31.823 0.098 0.000 0.991 38 V HN 1.144 nan 8.190 nan 0.000 0.427 39 C N 3.981 123.276 119.300 -0.009 0.000 2.382 39 C HA 0.831 5.521 4.460 0.384 0.000 0.327 39 C C 0.984 175.927 174.990 -0.078 0.000 1.250 39 C CA -0.771 58.127 59.018 -0.199 0.000 1.707 39 C CB 0.946 28.346 27.740 -0.567 0.000 2.272 39 C HN 1.021 nan 8.230 nan 0.000 0.506 40 A N 2.509 125.293 122.820 -0.060 0.000 2.406 40 A HA 0.758 5.309 4.320 0.384 0.000 0.243 40 A C 0.185 177.768 177.584 -0.003 0.000 1.082 40 A CA 0.403 52.428 52.037 -0.020 0.000 0.786 40 A CB 0.210 19.204 19.000 -0.011 0.000 1.029 40 A HN 1.703 nan 8.150 nan 0.000 0.495 41 A N -0.014 122.840 122.820 0.057 0.000 2.586 41 A HA 0.607 5.157 4.320 0.384 0.000 0.290 41 A C -1.399 176.319 177.584 0.222 0.000 1.086 41 A CA -0.473 51.641 52.037 0.128 0.000 0.665 41 A CB 0.529 19.600 19.000 0.118 0.000 1.279 41 A HN 1.591 nan 8.150 nan 0.000 0.423 42 F N 1.408 121.425 119.950 0.112 0.000 2.444 42 F HA 0.564 5.323 4.527 0.386 0.000 0.342 42 F C -0.315 175.581 175.800 0.161 0.000 1.121 42 F CA -0.646 57.419 58.000 0.109 0.000 0.997 42 F CB 1.375 40.411 39.000 0.059 0.000 1.130 42 F HN 0.545 nan 8.300 nan 0.000 0.454 43 D N 4.082 124.183 120.400 -0.498 0.000 2.393 43 D HA 0.092 4.962 4.640 0.384 0.000 0.232 43 D C 1.247 177.105 176.300 -0.737 0.000 1.192 43 D CA 0.112 53.881 54.000 -0.385 0.000 0.882 43 D CB 1.203 41.937 40.800 -0.109 0.000 1.038 43 D HN 0.699 nan 8.370 nan 0.000 0.499 44 T N 1.313 115.609 114.554 -0.429 0.000 2.915 44 T HA -0.200 4.380 4.350 0.384 0.000 0.269 44 T C 1.681 176.278 174.700 -0.172 0.000 1.071 44 T CA 1.081 63.069 62.100 -0.187 0.000 1.132 44 T CB -0.084 68.788 68.868 0.006 0.000 0.878 44 T HN 0.425 nan 8.240 nan 0.000 0.479 45 K N 1.554 121.819 120.400 -0.224 0.000 2.148 45 K HA -0.097 4.454 4.320 0.384 0.000 0.204 45 K C 2.097 178.623 176.600 -0.122 0.000 1.050 45 K CA 1.721 57.913 56.287 -0.159 0.000 0.942 45 K CB -0.208 32.182 32.500 -0.182 0.000 0.724 45 K HN 0.612 nan 8.250 nan 0.000 0.446 46 T N -4.753 109.706 114.554 -0.159 0.000 2.971 46 T HA 0.263 4.844 4.350 0.384 0.000 0.252 46 T C 1.316 175.957 174.700 -0.099 0.000 1.022 46 T CA 0.300 62.338 62.100 -0.104 0.000 0.980 46 T CB 0.666 69.490 68.868 -0.074 0.000 1.044 46 T HN 0.316 nan 8.240 nan 0.000 0.501 47 G N 1.552 110.235 108.800 -0.195 0.000 2.159 47 G HA2 -0.209 3.981 3.960 0.384 0.000 0.256 47 G HA3 -0.209 3.981 3.960 0.384 0.000 0.256 47 G C -0.107 174.732 174.900 -0.101 0.000 0.977 47 G CA 0.246 45.290 45.100 -0.093 0.000 0.652 47 G HN 0.625 nan 8.290 nan 0.000 0.531 48 L N 0.464 121.562 121.223 -0.209 0.000 2.334 48 L HA 0.573 5.144 4.340 0.384 0.000 0.277 48 L C 1.161 178.002 176.870 -0.049 0.000 1.075 48 L CA -1.060 53.777 54.840 -0.005 0.000 0.804 48 L CB 0.959 43.074 42.059 0.093 0.000 1.174 48 L HN 0.111 nan 8.230 nan 0.000 0.438 49 R N 1.894 122.480 120.500 0.144 0.000 2.438 49 R HA 0.506 5.076 4.340 0.384 0.000 0.287 49 R C -0.710 175.615 176.300 0.042 0.000 1.077 49 R CA -0.455 55.724 56.100 0.131 0.000 1.034 49 R CB 0.998 31.373 30.300 0.125 0.000 0.993 49 R HN 0.490 nan 8.270 nan 0.000 0.459 50 V N -1.540 118.403 119.914 0.048 0.000 3.078 50 V HA 0.867 5.218 4.120 0.384 0.000 0.311 50 V C -0.637 175.459 176.094 0.004 0.000 1.138 50 V CA -1.317 61.003 62.300 0.033 0.000 1.007 50 V CB 2.037 33.911 31.823 0.086 0.000 1.045 50 V HN 0.834 nan 8.190 nan 0.000 0.432 51 A N 2.152 124.969 122.820 -0.005 0.000 2.292 51 A HA 0.842 5.392 4.320 0.384 0.000 0.319 51 A C -0.526 177.067 177.584 0.015 0.000 1.206 51 A CA -0.634 51.405 52.037 0.004 0.000 0.835 51 A CB 1.198 20.198 19.000 0.001 0.000 1.164 51 A HN 1.361 nan 8.150 nan 0.000 0.505 52 V N 3.011 122.958 119.914 0.055 0.000 2.384 52 V HA 0.410 4.760 4.120 0.384 0.000 0.287 52 V C 0.116 176.376 176.094 0.276 0.000 1.020 52 V CA -0.589 61.790 62.300 0.131 0.000 0.850 52 V CB 1.410 33.352 31.823 0.197 0.000 0.987 52 V HN 0.898 nan 8.190 nan 0.000 0.436 53 K N 4.407 124.886 120.400 0.131 0.000 2.307 53 K HA 0.439 4.989 4.320 0.384 0.000 0.263 53 K C -0.394 176.105 176.600 -0.168 0.000 0.973 53 K CA -0.673 55.646 56.287 0.054 0.000 0.846 53 K CB 1.075 33.559 32.500 -0.027 0.000 1.100 53 K HN 0.642 nan 8.250 nan 0.000 0.438 54 K N 6.528 126.684 120.400 -0.406 0.000 2.267 54 K HA 0.209 4.760 4.320 0.384 0.000 0.282 54 K C -0.448 175.758 176.600 -0.656 0.000 1.078 54 K CA -0.516 55.212 56.287 -0.932 0.000 0.903 54 K CB 0.488 32.015 32.500 -1.621 0.000 1.111 54 K HN 0.605 nan 8.250 nan 0.000 0.475 55 L N 2.673 123.526 121.223 -0.615 0.000 2.456 55 L HA 0.027 4.597 4.340 0.384 0.000 0.272 55 L C 0.696 177.276 176.870 -0.482 0.000 1.189 55 L CA -0.104 54.443 54.840 -0.488 0.000 0.846 55 L CB 1.026 42.806 42.059 -0.465 0.000 1.111 55 L HN 0.621 nan 8.230 nan 0.000 0.475 56 S N 3.701 119.162 115.700 -0.399 0.000 2.430 56 S HA 0.273 4.973 4.470 0.384 0.000 0.289 56 S C 0.415 174.854 174.600 -0.268 0.000 1.143 56 S CA -0.579 57.431 58.200 -0.316 0.000 1.067 56 S CB -0.027 63.017 63.200 -0.260 0.000 0.964 56 S HN 0.656 nan 8.310 nan 0.000 0.485 57 R N 3.091 123.466 120.500 -0.208 0.000 3.251 57 R HA -0.106 4.464 4.340 0.384 0.000 0.249 57 R C -1.916 174.321 176.300 -0.105 0.000 0.949 57 R CA 0.641 56.682 56.100 -0.098 0.000 0.645 57 R CB -1.618 28.705 30.300 0.038 0.000 1.065 57 R HN 0.605 nan 8.270 nan 0.000 0.452 58 P HA -0.175 nan 4.420 nan 0.000 0.218 58 P C 0.338 177.135 177.300 -0.838 0.000 1.148 58 P CA 1.508 64.138 63.100 -0.783 0.000 0.822 58 P CB 0.098 31.048 31.700 -1.250 0.000 0.784 59 F N -1.020 118.880 119.950 -0.083 0.000 2.835 59 F HA 0.362 5.117 4.527 0.380 0.000 0.342 59 F C 1.985 177.744 175.800 -0.068 0.000 1.202 59 F CA -0.377 57.586 58.000 -0.063 0.000 1.240 59 F CB -0.318 38.623 39.000 -0.098 0.000 1.005 59 F HN -0.206 nan 8.300 nan 0.000 0.507 60 Q N 0.275 120.066 119.800 -0.015 0.000 2.354 60 Q HA 0.092 4.663 4.340 0.384 0.000 0.203 60 Q C 0.732 176.651 176.000 -0.135 0.000 0.933 60 Q CA 0.723 56.469 55.803 -0.095 0.000 0.901 60 Q CB 0.499 29.132 28.738 -0.175 0.000 1.007 60 Q HN 0.437 nan 8.270 nan 0.000 0.495 61 S N -2.024 113.583 115.700 -0.155 0.000 2.651 61 S HA 0.373 5.073 4.470 0.384 0.000 0.279 61 S C 0.648 175.255 174.600 0.011 0.000 1.148 61 S CA -0.807 57.331 58.200 -0.104 0.000 0.837 61 S CB 0.593 63.664 63.200 -0.214 0.000 1.138 61 S HN 0.078 nan 8.310 nan 0.000 0.478 62 I N 0.840 121.437 120.570 0.046 0.000 2.163 62 I HA -0.137 4.263 4.170 0.384 0.000 0.243 62 I C 2.274 178.396 176.117 0.009 0.000 1.085 62 I CA 1.311 62.679 61.300 0.113 0.000 1.347 62 I CB -0.170 37.916 38.000 0.143 0.000 1.044 62 I HN 0.666 nan 8.210 nan 0.000 0.408 63 I N 0.306 120.876 120.570 -0.000 0.000 2.394 63 I HA -0.301 4.099 4.170 0.384 0.000 0.251 63 I C 2.390 178.497 176.117 -0.018 0.000 1.136 63 I CA 1.803 63.085 61.300 -0.030 0.000 1.425 63 I CB -0.554 37.452 38.000 0.009 0.000 1.079 63 I HN 0.372 nan 8.210 nan 0.000 0.425 64 H N 0.490 119.468 119.070 -0.153 0.000 2.326 64 H HA -0.108 4.679 4.556 0.385 0.000 0.301 64 H C 2.285 177.470 175.328 -0.238 0.000 1.081 64 H CA 1.187 57.113 56.048 -0.204 0.000 1.334 64 H CB 0.207 29.848 29.762 -0.202 0.000 1.385 64 H HN 0.441 nan 8.280 nan 0.000 0.504 65 A N 1.464 124.281 122.820 -0.005 0.000 1.892 65 A HA -0.248 4.302 4.320 0.384 0.000 0.218 65 A C 2.256 179.688 177.584 -0.254 0.000 1.188 65 A CA 1.973 54.056 52.037 0.077 0.000 0.631 65 A CB -0.501 18.692 19.000 0.320 0.000 0.822 65 A HN 0.327 nan 8.150 nan 0.000 0.447 66 K N -0.708 119.281 120.400 -0.685 0.000 2.026 66 K HA -0.144 4.406 4.320 0.384 0.000 0.208 66 K C 2.354 178.648 176.600 -0.510 0.000 1.048 66 K CA 1.446 57.030 56.287 -1.171 0.000 0.929 66 K CB -0.191 31.749 32.500 -0.933 0.000 0.713 66 K HN 0.421 nan 8.250 nan 0.000 0.439 67 R N -0.234 120.080 120.500 -0.310 0.000 2.091 67 R HA -0.100 4.471 4.340 0.384 0.000 0.238 67 R C 2.321 178.524 176.300 -0.161 0.000 1.136 67 R CA 2.023 58.000 56.100 -0.205 0.000 0.959 67 R CB -0.426 29.728 30.300 -0.244 0.000 0.856 67 R HN 0.288 nan 8.270 nan 0.000 0.437 68 T N 0.141 114.588 114.554 -0.178 0.000 2.684 68 T HA -0.233 4.347 4.350 0.384 0.000 0.267 68 T C 1.473 176.201 174.700 0.047 0.000 1.036 68 T CA 1.640 63.663 62.100 -0.128 0.000 1.148 68 T CB -0.463 68.250 68.868 -0.259 0.000 0.863 68 T HN 0.363 nan 8.240 nan 0.000 0.436 69 Y N 2.099 122.396 120.300 -0.005 0.000 2.145 69 Y HA -0.136 4.661 4.550 0.411 0.000 0.286 69 Y C 2.789 178.745 175.900 0.094 0.000 1.145 69 Y CA 1.405 59.579 58.100 0.124 0.000 1.148 69 Y CB -0.118 38.476 38.460 0.224 0.000 0.981 69 Y HN -0.110 nan 8.280 nan 0.000 0.507 70 R N 1.115 121.638 120.500 0.039 0.000 2.080 70 R HA -0.241 4.329 4.340 0.384 0.000 0.236 70 R C 2.221 178.513 176.300 -0.014 0.000 1.137 70 R CA 2.269 58.374 56.100 0.008 0.000 0.943 70 R CB -0.676 29.645 30.300 0.035 0.000 0.846 70 R HN 0.617 nan 8.270 nan 0.000 0.431 71 E N 0.237 120.433 120.200 -0.007 0.000 2.051 71 E HA -0.164 4.416 4.350 0.384 0.000 0.192 71 E C 2.272 178.865 176.600 -0.011 0.000 0.991 71 E CA 1.030 57.436 56.400 0.011 0.000 0.799 71 E CB -0.170 29.539 29.700 0.015 0.000 0.748 71 E HN 0.305 nan 8.360 nan 0.000 0.449 72 L N 0.585 121.794 121.223 -0.024 0.000 1.989 72 L HA -0.229 4.341 4.340 0.384 0.000 0.211 72 L C 2.865 179.744 176.870 0.014 0.000 1.071 72 L CA 1.592 56.427 54.840 -0.009 0.000 0.749 72 L CB -0.256 41.820 42.059 0.027 0.000 0.890 72 L HN 0.171 nan 8.230 nan 0.000 0.431 73 R N -0.610 119.857 120.500 -0.055 0.000 2.073 73 R HA -0.219 4.352 4.340 0.384 0.000 0.234 73 R C 2.272 178.718 176.300 0.243 0.000 1.134 73 R CA 1.557 57.689 56.100 0.054 0.000 0.952 73 R CB -0.308 29.866 30.300 -0.210 0.000 0.850 73 R HN 0.257 nan 8.270 nan 0.000 0.433 74 L N 1.177 122.448 121.223 0.080 0.000 1.971 74 L HA -0.197 4.373 4.340 0.384 0.000 0.215 74 L C 2.009 178.878 176.870 -0.000 0.000 1.072 74 L CA 1.789 56.570 54.840 -0.097 0.000 0.758 74 L CB -0.583 41.381 42.059 -0.158 0.000 0.889 74 L HN 0.244 nan 8.230 nan 0.000 0.433 75 L N -0.858 120.381 121.223 0.027 0.000 2.131 75 L HA -0.248 4.322 4.340 0.384 0.000 0.210 75 L C 2.557 179.497 176.870 0.116 0.000 1.092 75 L CA 1.406 56.275 54.840 0.049 0.000 0.759 75 L CB -0.549 41.522 42.059 0.020 0.000 0.903 75 L HN 0.335 nan 8.230 nan 0.000 0.435 76 K N -1.003 119.496 120.400 0.166 0.000 2.211 76 K HA -0.155 4.395 4.320 0.384 0.000 0.203 76 K C 1.831 178.495 176.600 0.106 0.000 1.050 76 K CA 1.063 57.466 56.287 0.193 0.000 0.945 76 K CB -0.030 32.589 32.500 0.199 0.000 0.732 76 K HN 0.366 nan 8.250 nan 0.000 0.451 77 H N -0.832 118.318 119.070 0.133 0.000 2.525 77 H HA 0.147 4.777 4.556 0.124 0.000 0.275 77 H C 0.092 175.512 175.328 0.155 0.000 0.984 77 H CA 0.339 56.478 56.048 0.152 0.000 1.264 77 H CB 0.344 30.234 29.762 0.213 0.000 1.432 77 H HN -0.066 nan 8.280 nan 0.000 0.549 78 M N 1.820 121.550 119.600 0.217 0.000 2.266 78 M HA 0.139 4.849 4.480 0.384 0.000 0.340 78 M C -0.587 175.813 176.300 0.167 0.000 1.486 78 M CA 0.501 55.947 55.300 0.243 0.000 1.209 78 M CB -0.068 32.616 32.600 0.140 0.000 1.714 78 M HN 0.093 nan 8.290 nan 0.000 0.459 79 K N 3.250 123.753 120.400 0.172 0.000 2.592 79 K HA 0.385 4.935 4.320 0.384 0.000 0.212 79 K C -0.811 175.679 176.600 -0.183 0.000 1.013 79 K CA -0.424 55.878 56.287 0.026 0.000 1.034 79 K CB 1.402 33.944 32.500 0.069 0.000 1.292 79 K HN 0.541 nan 8.250 nan 0.000 0.521 80 H N 0.981 119.820 119.070 -0.385 0.000 3.112 80 H HA 0.091 4.874 4.556 0.378 0.000 0.347 80 H C -0.128 175.022 175.328 -0.296 0.000 1.188 80 H CA -0.338 55.387 56.048 -0.538 0.000 1.240 80 H CB 1.679 30.732 29.762 -1.182 0.000 1.920 80 H HN 0.434 nan 8.280 nan 0.000 0.535 81 E N 1.949 121.895 120.200 -0.422 0.000 2.160 81 E HA -0.139 4.441 4.350 0.384 0.000 0.195 81 E C 0.262 176.863 176.600 0.001 0.000 0.991 81 E CA 1.585 57.876 56.400 -0.182 0.000 0.810 81 E CB 0.150 29.707 29.700 -0.237 0.000 0.742 81 E HN 0.509 nan 8.360 nan 0.000 0.466 82 N N -0.525 118.315 118.700 0.234 0.000 2.273 82 N HA 0.119 5.089 4.740 0.384 0.000 0.231 82 N C -1.361 174.134 175.510 -0.025 0.000 1.134 82 N CA -0.216 52.872 53.050 0.065 0.000 0.856 82 N CB 1.411 39.897 38.487 -0.002 0.000 1.068 82 N HN -0.159 nan 8.380 nan 0.000 0.510 83 V N 0.983 120.895 119.914 -0.004 0.000 2.709 83 V HA 0.321 4.671 4.120 0.384 0.000 0.308 83 V C -0.223 175.864 176.094 -0.011 0.000 1.062 83 V CA -1.111 61.160 62.300 -0.048 0.000 0.901 83 V CB 2.384 34.160 31.823 -0.080 0.000 1.003 83 V HN 0.046 nan 8.190 nan 0.000 0.425 84 I N 3.400 123.966 120.570 -0.006 0.000 2.683 84 I HA 0.533 4.933 4.170 0.384 0.000 0.286 84 I C 0.764 176.896 176.117 0.026 0.000 1.175 84 I CA 1.363 62.670 61.300 0.013 0.000 1.429 84 I CB 0.532 38.538 38.000 0.010 0.000 1.371 84 I HN 0.801 nan 8.210 nan 0.000 0.569 85 G N 6.571 115.398 108.800 0.044 0.000 2.766 85 G HA2 0.589 4.779 3.960 0.384 0.000 0.288 85 G HA3 0.589 4.779 3.960 0.384 0.000 0.288 85 G C -1.602 173.347 174.900 0.082 0.000 1.408 85 G CA -0.895 44.244 45.100 0.066 0.000 0.852 85 G HN 0.554 nan 8.290 nan 0.000 0.487 86 L N 0.709 122.006 121.223 0.123 0.000 2.295 86 L HA 0.394 4.964 4.340 0.384 0.000 0.285 86 L C 0.980 177.984 176.870 0.223 0.000 1.035 86 L CA -0.644 54.260 54.840 0.107 0.000 0.806 86 L CB 1.881 43.949 42.059 0.014 0.000 1.214 86 L HN 0.425 nan 8.230 nan 0.000 0.426 87 L N 1.361 122.686 121.223 0.169 0.000 2.307 87 L HA 0.207 4.777 4.340 0.384 0.000 0.211 87 L C -0.005 177.062 176.870 0.328 0.000 1.099 87 L CA 0.657 55.645 54.840 0.246 0.000 0.816 87 L CB 0.107 42.279 42.059 0.189 0.000 0.952 87 L HN 0.636 nan 8.230 nan 0.000 0.455 88 D N -1.829 118.624 120.400 0.089 0.000 2.648 88 D HA 0.405 5.275 4.640 0.384 0.000 0.244 88 D C -1.645 174.428 176.300 -0.379 0.000 1.244 88 D CA -0.195 53.803 54.000 -0.004 0.000 0.772 88 D CB 2.837 43.834 40.800 0.329 0.000 1.379 88 D HN -0.297 nan 8.370 nan 0.000 0.428 89 V N 2.832 122.505 119.914 -0.401 0.000 2.733 89 V HA 0.870 5.220 4.120 0.384 0.000 0.306 89 V C -1.662 174.478 176.094 0.077 0.000 1.084 89 V CA -0.516 61.622 62.300 -0.270 0.000 0.905 89 V CB 1.222 32.798 31.823 -0.412 0.000 1.010 89 V HN 0.518 nan 8.190 nan 0.000 0.424 90 F N 2.702 122.722 119.950 0.117 0.000 2.626 90 F HA 0.902 5.660 4.527 0.386 0.000 0.311 90 F C -0.662 175.369 175.800 0.386 0.000 1.088 90 F CA -0.681 57.464 58.000 0.242 0.000 0.949 90 F CB 1.898 41.055 39.000 0.261 0.000 1.322 90 F HN 0.530 nan 8.300 nan 0.000 0.461 91 T N 1.712 116.635 114.554 0.614 0.000 2.893 91 T HA 0.487 5.067 4.350 0.384 0.000 0.293 91 T C -2.157 172.760 174.700 0.362 0.000 1.027 91 T CA -2.020 60.428 62.100 0.580 0.000 0.988 91 T CB 1.845 71.103 68.868 0.650 0.000 1.043 91 T HN 0.510 nan 8.240 nan 0.000 0.461 92 P HA 0.109 nan 4.420 nan 0.000 0.218 92 P C 0.476 177.594 177.300 -0.303 0.000 1.149 92 P CA 0.347 63.045 63.100 -0.670 0.000 0.817 92 P CB -0.335 31.132 31.700 -0.387 0.000 0.785 93 A N 1.067 123.912 122.820 0.043 0.000 2.587 93 A HA -0.076 4.474 4.320 0.384 0.000 0.233 93 A C 1.217 178.860 177.584 0.099 0.000 1.049 93 A CA 0.387 52.498 52.037 0.124 0.000 0.754 93 A CB -0.160 19.044 19.000 0.341 0.000 0.977 93 A HN 0.211 nan 8.150 nan 0.000 0.509 94 R N 1.026 121.565 120.500 0.065 0.000 2.397 94 R HA 0.194 4.765 4.340 0.384 0.000 0.241 94 R C 0.092 176.449 176.300 0.094 0.000 0.914 94 R CA 0.745 56.889 56.100 0.074 0.000 1.071 94 R CB -0.018 30.303 30.300 0.036 0.000 1.116 94 R HN 0.819 nan 8.270 nan 0.000 0.524 95 S N -0.992 114.741 115.700 0.055 0.000 2.643 95 S HA 0.167 4.867 4.470 0.384 0.000 0.270 95 S C 0.219 174.593 174.600 -0.377 0.000 1.166 95 S CA -0.940 57.220 58.200 -0.066 0.000 0.815 95 S CB 1.173 64.340 63.200 -0.055 0.000 1.139 95 S HN -0.013 nan 8.310 nan 0.000 0.472 96 L N 1.634 122.456 121.223 -0.669 0.000 2.046 96 L HA -0.011 4.559 4.340 0.384 0.000 0.208 96 L C 2.529 179.219 176.870 -0.300 0.000 1.077 96 L CA 2.326 56.686 54.840 -0.799 0.000 0.747 96 L CB -1.180 40.517 42.059 -0.603 0.000 0.896 96 L HN 0.853 nan 8.230 nan 0.000 0.432 97 E N 0.582 120.671 120.200 -0.185 0.000 2.153 97 E HA -0.273 4.307 4.350 0.384 0.000 0.194 97 E C 1.671 178.243 176.600 -0.047 0.000 0.988 97 E CA 1.701 58.044 56.400 -0.094 0.000 0.811 97 E CB -0.646 29.014 29.700 -0.067 0.000 0.746 97 E HN 0.877 nan 8.360 nan 0.000 0.466 98 E N -0.075 120.111 120.200 -0.025 0.000 2.474 98 E HA 0.020 4.600 4.350 0.384 0.000 0.195 98 E C 0.069 176.735 176.600 0.109 0.000 1.039 98 E CA -0.600 55.817 56.400 0.028 0.000 0.881 98 E CB -0.359 29.357 29.700 0.026 0.000 0.970 98 E HN -0.008 nan 8.360 nan 0.000 0.486 99 F N 2.667 122.566 119.950 -0.086 0.000 2.495 99 F HA 0.072 4.827 4.527 0.380 0.000 0.370 99 F C 0.198 176.040 175.800 0.071 0.000 1.117 99 F CA -0.058 57.938 58.000 -0.007 0.000 1.060 99 F CB 0.070 38.995 39.000 -0.126 0.000 1.065 99 F HN -0.089 nan 8.300 nan 0.000 0.571 100 N N 2.164 120.836 118.700 -0.047 0.000 2.129 100 N HA 0.101 5.071 4.740 0.384 0.000 0.222 100 N C -1.301 174.132 175.510 -0.128 0.000 1.303 100 N CA -0.071 52.948 53.050 -0.053 0.000 0.897 100 N CB 0.560 39.043 38.487 -0.006 0.000 1.093 100 N HN 0.450 nan 8.380 nan 0.000 0.501 101 D N -0.059 120.255 120.400 -0.143 0.000 2.732 101 D HA 0.395 5.265 4.640 0.384 0.000 0.229 101 D C -1.122 175.106 176.300 -0.120 0.000 1.152 101 D CA -0.346 53.524 54.000 -0.218 0.000 0.854 101 D CB 3.205 43.906 40.800 -0.165 0.000 1.590 101 D HN -0.309 nan 8.370 nan 0.000 0.468 102 V N 1.955 121.662 119.914 -0.345 0.000 2.686 102 V HA 0.397 4.747 4.120 0.384 0.000 0.306 102 V C -1.395 174.388 176.094 -0.518 0.000 1.065 102 V CA -0.714 61.474 62.300 -0.187 0.000 0.894 102 V CB 1.607 33.364 31.823 -0.109 0.000 1.004 102 V HN 0.445 nan 8.190 nan 0.000 0.424 103 Y N 4.253 124.271 120.300 -0.470 0.000 2.425 103 Y HA 0.747 5.526 4.550 0.382 0.000 0.344 103 Y C -0.189 175.323 175.900 -0.646 0.000 0.969 103 Y CA -0.817 56.865 58.100 -0.697 0.000 1.052 103 Y CB 1.910 39.600 38.460 -1.284 0.000 1.215 103 Y HN 0.425 nan 8.280 nan 0.000 0.451 104 L N 3.735 124.796 121.223 -0.271 0.000 2.334 104 L HA 0.819 5.389 4.340 0.384 0.000 0.276 104 L C -0.956 175.835 176.870 -0.132 0.000 1.014 104 L CA -1.194 53.522 54.840 -0.207 0.000 0.815 104 L CB 1.750 43.721 42.059 -0.147 0.000 1.268 104 L HN 0.298 nan 8.230 nan 0.000 0.428 105 V N 1.079 120.934 119.914 -0.100 0.000 2.540 105 V HA 0.687 5.037 4.120 0.384 0.000 0.302 105 V C -0.111 175.990 176.094 0.011 0.000 1.035 105 V CA -0.353 61.924 62.300 -0.038 0.000 0.873 105 V CB 1.904 33.717 31.823 -0.018 0.000 0.992 105 V HN 0.863 nan 8.190 nan 0.000 0.428 106 T N 1.253 115.828 114.554 0.035 0.000 2.841 106 T HA 0.455 5.035 4.350 0.384 0.000 0.296 106 T C -1.016 173.750 174.700 0.110 0.000 1.166 106 T CA -0.526 61.620 62.100 0.077 0.000 1.007 106 T CB 1.343 70.245 68.868 0.058 0.000 1.253 106 T HN 0.882 nan 8.240 nan 0.000 0.511 107 H N 1.673 120.764 119.070 0.036 0.000 2.964 107 H HA 0.364 5.149 4.556 0.382 0.000 0.328 107 H C -0.154 175.193 175.328 0.031 0.000 1.030 107 H CA -0.168 55.901 56.048 0.035 0.000 1.445 107 H CB 0.255 30.035 29.762 0.030 0.000 1.449 107 H HN 0.377 nan 8.280 nan 0.000 0.581 108 L N 5.884 126.854 121.223 -0.422 0.000 2.433 108 L HA 0.000 4.571 4.340 0.384 0.000 0.275 108 L C 0.563 177.193 176.870 -0.399 0.000 1.128 108 L CA 0.201 54.859 54.840 -0.303 0.000 0.875 108 L CB 0.269 42.209 42.059 -0.199 0.000 1.171 108 L HN 0.805 nan 8.230 nan 0.000 0.463 109 M N 3.079 122.573 119.600 -0.176 0.000 2.325 109 M HA 0.259 4.969 4.480 0.384 0.000 0.265 109 M C 1.634 177.897 176.300 -0.062 0.000 1.094 109 M CA 1.091 56.334 55.300 -0.096 0.000 1.161 109 M CB -1.048 31.536 32.600 -0.027 0.000 1.358 109 M HN 0.851 nan 8.290 nan 0.000 0.446 110 G N 0.372 109.141 108.800 -0.051 0.000 2.232 110 G HA2 -0.088 4.102 3.960 0.384 0.000 0.226 110 G HA3 -0.088 4.102 3.960 0.384 0.000 0.226 110 G C 0.232 175.124 174.900 -0.014 0.000 0.996 110 G CA 0.319 45.400 45.100 -0.031 0.000 0.626 110 G HN 0.888 nan 8.290 nan 0.000 0.509 111 A N -0.339 122.475 122.820 -0.011 0.000 2.606 111 A HA 0.755 5.305 4.320 0.384 0.000 0.293 111 A C -0.765 176.812 177.584 -0.011 0.000 1.082 111 A CA 0.416 52.450 52.037 -0.004 0.000 0.685 111 A CB 1.226 20.230 19.000 0.007 0.000 1.284 111 A HN 1.045 nan 8.150 nan 0.000 0.408 112 D N -0.469 119.923 120.400 -0.013 0.000 2.654 112 D HA 0.533 5.403 4.640 0.384 0.000 0.255 112 D C 0.711 176.993 176.300 -0.030 0.000 1.101 112 D CA -0.678 53.305 54.000 -0.028 0.000 1.116 112 D CB 0.355 41.134 40.800 -0.035 0.000 1.348 112 D HN 0.219 nan 8.370 nan 0.000 0.609 113 L N 0.516 121.706 121.223 -0.056 0.000 2.012 113 L HA -0.149 4.421 4.340 0.384 0.000 0.210 113 L C 1.530 178.381 176.870 -0.032 0.000 1.073 113 L CA 2.090 56.893 54.840 -0.061 0.000 0.748 113 L CB -1.551 40.444 42.059 -0.107 0.000 0.891 113 L HN 0.584 nan 8.230 nan 0.000 0.431 114 N N -0.746 117.941 118.700 -0.022 0.000 2.091 114 N HA -0.250 4.721 4.740 0.384 0.000 0.193 114 N C 1.446 176.967 175.510 0.019 0.000 1.021 114 N CA 1.702 54.759 53.050 0.012 0.000 0.862 114 N CB -0.542 37.961 38.487 0.027 0.000 1.018 114 N HN 0.421 nan 8.380 nan 0.000 0.429 115 N N 0.785 119.493 118.700 0.012 0.000 2.106 115 N HA -0.064 4.906 4.740 0.384 0.000 0.188 115 N C 1.620 177.148 175.510 0.030 0.000 1.029 115 N CA 0.860 53.922 53.050 0.019 0.000 0.848 115 N CB -0.247 38.248 38.487 0.013 0.000 1.007 115 N HN 0.238 nan 8.380 nan 0.000 0.423 116 I N 1.042 121.632 120.570 0.033 0.000 2.226 116 I HA -0.161 4.239 4.170 0.384 0.000 0.245 116 I C 2.188 178.345 176.117 0.067 0.000 1.100 116 I CA 0.838 62.174 61.300 0.060 0.000 1.374 116 I CB -0.708 37.333 38.000 0.069 0.000 1.057 116 I HN -0.103 nan 8.210 nan 0.000 0.413 117 V N 0.284 120.221 119.914 0.038 0.000 2.239 117 V HA -0.180 4.170 4.120 0.384 0.000 0.242 117 V C 1.442 177.562 176.094 0.044 0.000 1.038 117 V CA 1.436 63.757 62.300 0.034 0.000 1.002 117 V CB -0.526 31.302 31.823 0.008 0.000 0.641 117 V HN 0.436 nan 8.190 nan 0.000 0.449 118 K N -1.092 119.333 120.400 0.041 0.000 3.467 118 K HA -0.232 4.319 4.320 0.384 0.000 0.309 118 K C 0.713 177.339 176.600 0.044 0.000 1.350 118 K CA 0.654 56.966 56.287 0.042 0.000 0.934 118 K CB -1.764 30.760 32.500 0.041 0.000 1.312 118 K HN 0.415 nan 8.250 nan 0.000 0.461 119 S N -0.842 114.886 115.700 0.046 0.000 3.171 119 S HA -0.152 4.548 4.470 0.384 0.000 0.279 119 S C -0.121 174.498 174.600 0.032 0.000 1.294 119 S CA 1.465 59.691 58.200 0.043 0.000 1.077 119 S CB -0.331 62.897 63.200 0.047 0.000 1.298 119 S HN 0.408 nan 8.310 nan 0.000 0.666 120 Q N 1.623 121.444 119.800 0.035 0.000 2.222 120 Q HA 0.390 4.960 4.340 0.384 0.000 0.252 120 Q C 0.188 176.209 176.000 0.035 0.000 0.926 120 Q CA -0.483 55.340 55.803 0.034 0.000 0.899 120 Q CB 1.323 30.085 28.738 0.041 0.000 1.250 120 Q HN 0.686 nan 8.270 nan 0.000 0.441 121 K N 1.449 121.869 120.400 0.034 0.000 2.237 121 K HA 0.412 4.962 4.320 0.384 0.000 0.270 121 K C -0.431 176.204 176.600 0.059 0.000 1.015 121 K CA -0.387 55.922 56.287 0.036 0.000 0.949 121 K CB 0.686 33.204 32.500 0.029 0.000 0.976 121 K HN 0.396 nan 8.250 nan 0.000 0.472 122 L N 1.654 122.914 121.223 0.061 0.000 2.358 122 L HA 0.274 4.844 4.340 0.384 0.000 0.268 122 L C 0.752 177.696 176.870 0.122 0.000 1.032 122 L CA -1.101 53.808 54.840 0.114 0.000 0.805 122 L CB 1.766 43.849 42.059 0.041 0.000 1.253 122 L HN 0.921 nan 8.230 nan 0.000 0.452 123 T N -3.652 111.006 114.554 0.173 0.000 2.860 123 T HA -0.013 4.567 4.350 0.384 0.000 0.299 123 T C 0.657 175.452 174.700 0.158 0.000 1.045 123 T CA -0.461 61.724 62.100 0.141 0.000 1.071 123 T CB 1.059 70.003 68.868 0.126 0.000 0.985 123 T HN 0.666 nan 8.240 nan 0.000 0.537 124 D N 0.283 120.764 120.400 0.135 0.000 2.149 124 D HA -0.153 4.717 4.640 0.384 0.000 0.198 124 D C 1.671 178.067 176.300 0.160 0.000 0.990 124 D CA 1.385 55.483 54.000 0.163 0.000 0.839 124 D CB -0.171 40.719 40.800 0.152 0.000 0.948 124 D HN 0.655 nan 8.370 nan 0.000 0.460 125 D N -1.322 119.166 120.400 0.148 0.000 2.117 125 D HA -0.179 4.691 4.640 0.384 0.000 0.197 125 D C 1.803 178.287 176.300 0.306 0.000 0.987 125 D CA 0.869 54.977 54.000 0.180 0.000 0.829 125 D CB -0.202 40.676 40.800 0.130 0.000 0.961 125 D HN 0.520 nan 8.370 nan 0.000 0.460 126 H N 0.276 119.441 119.070 0.159 0.000 2.357 126 H HA -0.073 4.714 4.556 0.384 0.000 0.301 126 H C 2.226 177.669 175.328 0.191 0.000 1.082 126 H CA 0.656 56.814 56.048 0.184 0.000 1.342 126 H CB 0.358 30.198 29.762 0.129 0.000 1.389 126 H HN -0.097 nan 8.280 nan 0.000 0.511 127 V N 1.210 121.215 119.914 0.152 0.000 2.332 127 V HA -0.286 4.064 4.120 0.384 0.000 0.248 127 V C 2.420 178.646 176.094 0.221 0.000 1.055 127 V CA 1.920 64.284 62.300 0.106 0.000 1.038 127 V CB -0.590 31.324 31.823 0.151 0.000 0.651 127 V HN 0.495 nan 8.190 nan 0.000 0.450 128 Q N -1.200 118.744 119.800 0.240 0.000 2.061 128 Q HA -0.241 4.330 4.340 0.384 0.000 0.204 128 Q C 2.172 178.391 176.000 0.365 0.000 0.984 128 Q CA 2.202 58.153 55.803 0.246 0.000 0.846 128 Q CB -0.276 28.504 28.738 0.070 0.000 0.902 128 Q HN 0.660 nan 8.270 nan 0.000 0.421 129 F N 0.698 120.651 119.950 0.006 0.000 2.186 129 F HA -0.129 4.630 4.527 0.387 0.000 0.299 129 F C 1.642 177.376 175.800 -0.110 0.000 1.090 129 F CA 1.112 58.897 58.000 -0.358 0.000 1.307 129 F CB -0.120 38.672 39.000 -0.347 0.000 1.019 129 F HN -0.021 nan 8.300 nan 0.000 0.489 130 L N -0.516 120.622 121.223 -0.141 0.000 2.072 130 L HA -0.194 4.376 4.340 0.384 0.000 0.205 130 L C 2.381 179.142 176.870 -0.181 0.000 1.079 130 L CA 0.517 55.200 54.840 -0.262 0.000 0.752 130 L CB -0.547 41.395 42.059 -0.197 0.000 0.906 130 L HN 0.070 nan 8.230 nan 0.000 0.436 131 I N -1.007 119.559 120.570 -0.007 0.000 2.315 131 I HA -0.298 4.103 4.170 0.384 0.000 0.248 131 I C 2.465 178.493 176.117 -0.148 0.000 1.117 131 I CA 1.444 62.763 61.300 0.031 0.000 1.404 131 I CB -1.273 36.901 38.000 0.290 0.000 1.071 131 I HN 0.244 nan 8.210 nan 0.000 0.419 132 Y N 2.337 122.447 120.300 -0.317 0.000 2.114 132 Y HA -0.319 4.465 4.550 0.389 0.000 0.282 132 Y C 2.741 178.403 175.900 -0.397 0.000 1.165 132 Y CA 2.087 59.819 58.100 -0.613 0.000 1.148 132 Y CB -0.427 37.808 38.460 -0.376 0.000 0.972 132 Y HN 0.252 nan 8.280 nan 0.000 0.504 133 Q N -0.181 119.373 119.800 -0.410 0.000 2.124 133 Q HA -0.169 4.401 4.340 0.384 0.000 0.202 133 Q C 2.335 178.115 176.000 -0.367 0.000 0.977 133 Q CA 2.059 57.609 55.803 -0.423 0.000 0.850 133 Q CB -0.226 28.256 28.738 -0.426 0.000 0.901 133 Q HN 0.581 nan 8.270 nan 0.000 0.429 134 I N 0.483 120.861 120.570 -0.320 0.000 2.226 134 I HA -0.299 4.102 4.170 0.384 0.000 0.245 134 I C 2.138 178.077 176.117 -0.297 0.000 1.100 134 I CA 1.130 62.268 61.300 -0.269 0.000 1.374 134 I CB -0.257 37.615 38.000 -0.212 0.000 1.057 134 I HN 0.190 nan 8.210 nan 0.000 0.413 135 L N 0.203 121.221 121.223 -0.342 0.000 2.093 135 L HA -0.189 4.381 4.340 0.384 0.000 0.208 135 L C 2.788 179.446 176.870 -0.353 0.000 1.085 135 L CA 1.225 55.869 54.840 -0.326 0.000 0.755 135 L CB -0.511 41.335 42.059 -0.354 0.000 0.904 135 L HN 0.209 nan 8.230 nan 0.000 0.435 136 R N 0.197 120.413 120.500 -0.473 0.000 2.081 136 R HA -0.140 4.431 4.340 0.384 0.000 0.235 136 R C 2.260 178.386 176.300 -0.290 0.000 1.131 136 R CA 1.536 57.418 56.100 -0.362 0.000 0.960 136 R CB -0.512 29.501 30.300 -0.479 0.000 0.856 136 R HN 0.361 nan 8.270 nan 0.000 0.436 137 G N 0.937 109.526 108.800 -0.352 0.000 2.418 137 G HA2 -0.232 3.958 3.960 0.384 0.000 0.217 137 G HA3 -0.232 3.958 3.960 0.384 0.000 0.217 137 G C 1.459 176.144 174.900 -0.358 0.000 1.158 137 G CA 0.554 45.366 45.100 -0.480 0.000 0.771 137 G HN 0.247 nan 8.290 nan 0.000 0.545 138 L N 0.090 121.110 121.223 -0.338 0.000 2.141 138 L HA -0.010 4.560 4.340 0.384 0.000 0.209 138 L C 2.857 179.459 176.870 -0.447 0.000 1.094 138 L CA 1.271 55.837 54.840 -0.458 0.000 0.763 138 L CB -0.276 41.497 42.059 -0.477 0.000 0.908 138 L HN 0.276 nan 8.230 nan 0.000 0.437 139 K N -0.291 119.966 120.400 -0.239 0.000 2.063 139 K HA -0.283 4.268 4.320 0.384 0.000 0.208 139 K C 2.245 178.821 176.600 -0.040 0.000 1.048 139 K CA 1.872 58.109 56.287 -0.084 0.000 0.928 139 K CB -0.292 32.193 32.500 -0.026 0.000 0.713 139 K HN 0.183 nan 8.250 nan 0.000 0.442 140 Y N 1.273 121.441 120.300 -0.221 0.000 2.133 140 Y HA -0.162 4.610 4.550 0.370 0.000 0.287 140 Y C 1.902 177.725 175.900 -0.127 0.000 1.134 140 Y CA 1.704 59.696 58.100 -0.181 0.000 1.133 140 Y CB -0.172 38.037 38.460 -0.419 0.000 0.987 140 Y HN -0.003 nan 8.280 nan 0.000 0.502 141 I N -0.258 120.251 120.570 -0.101 0.000 2.163 141 I HA -0.395 4.005 4.170 0.384 0.000 0.243 141 I C 2.255 178.359 176.117 -0.021 0.000 1.085 141 I CA 2.034 63.271 61.300 -0.105 0.000 1.347 141 I CB -0.638 37.316 38.000 -0.075 0.000 1.044 141 I HN 0.342 nan 8.210 nan 0.000 0.408 142 H N -0.236 118.790 119.070 -0.074 0.000 2.423 142 H HA -0.120 4.662 4.556 0.377 0.000 0.297 142 H C 2.480 177.773 175.328 -0.059 0.000 1.075 142 H CA 1.145 57.166 56.048 -0.045 0.000 1.342 142 H CB 0.036 29.788 29.762 -0.015 0.000 1.395 142 H HN 0.404 nan 8.280 nan 0.000 0.530 143 S N 0.576 116.289 115.700 0.022 0.000 2.447 143 S HA -0.019 4.681 4.470 0.384 0.000 0.233 143 S C 2.008 176.572 174.600 -0.061 0.000 1.006 143 S CA 0.565 58.749 58.200 -0.027 0.000 0.957 143 S CB 0.064 63.226 63.200 -0.063 0.000 0.773 143 S HN 0.398 nan 8.310 nan 0.000 0.507 144 A N 0.827 123.583 122.820 -0.107 0.000 2.302 144 A HA 0.338 4.889 4.320 0.384 0.000 0.219 144 A C 0.706 178.305 177.584 0.025 0.000 1.243 144 A CA 0.409 52.407 52.037 -0.065 0.000 0.856 144 A CB -0.880 18.029 19.000 -0.151 0.000 0.893 144 A HN 0.484 nan 8.150 nan 0.000 0.491 145 D N -1.319 119.096 120.400 0.026 0.000 2.772 145 D HA -0.154 4.716 4.640 0.384 0.000 0.233 145 D C -0.426 175.905 176.300 0.052 0.000 1.143 145 D CA 0.865 54.890 54.000 0.041 0.000 0.700 145 D CB -1.447 39.381 40.800 0.046 0.000 1.076 145 D HN 0.541 nan 8.370 nan 0.000 0.430 146 I N 0.553 121.151 120.570 0.046 0.000 2.412 146 I HA 0.411 4.811 4.170 0.384 0.000 0.296 146 I C 0.607 176.781 176.117 0.096 0.000 0.987 146 I CA -0.992 60.330 61.300 0.037 0.000 1.180 146 I CB 1.582 39.557 38.000 -0.042 0.000 1.340 146 I HN -0.059 nan 8.210 nan 0.000 0.455 147 I N 4.911 125.517 120.570 0.060 0.000 2.354 147 I HA 0.190 4.591 4.170 0.384 0.000 0.292 147 I C 1.131 177.290 176.117 0.070 0.000 0.989 147 I CA -0.529 60.825 61.300 0.090 0.000 1.188 147 I CB 1.516 39.538 38.000 0.038 0.000 1.342 147 I HN 0.687 nan 8.210 nan 0.000 0.457 148 H N 6.605 125.697 119.070 0.036 0.000 2.276 148 H HA 0.012 4.798 4.556 0.384 0.000 0.301 148 H C 1.220 176.506 175.328 -0.070 0.000 1.073 148 H CA 2.050 58.069 56.048 -0.049 0.000 1.311 148 H CB 0.430 30.155 29.762 -0.062 0.000 1.379 148 H HN 0.639 nan 8.280 nan 0.000 0.494 149 R N -1.006 119.596 120.500 0.170 0.000 3.603 149 R HA -0.175 4.395 4.340 0.384 0.000 0.479 149 R C -0.449 175.898 176.300 0.079 0.000 0.745 149 R CA 1.287 57.404 56.100 0.030 0.000 1.476 149 R CB -1.358 28.896 30.300 -0.077 0.000 2.147 149 R HN 0.374 nan 8.270 nan 0.000 0.447 150 D N 0.137 120.700 120.400 0.271 0.000 2.940 150 D HA 0.189 5.060 4.640 0.384 0.000 0.366 150 D C -1.184 175.162 176.300 0.076 0.000 1.446 150 D CA -0.351 53.755 54.000 0.177 0.000 0.780 150 D CB 0.444 41.326 40.800 0.137 0.000 1.206 150 D HN -0.012 nan 8.370 nan 0.000 0.454 151 L N 2.166 123.331 121.223 -0.097 0.000 2.410 151 L HA 0.324 4.894 4.340 0.384 0.000 0.273 151 L C 0.141 176.911 176.870 -0.167 0.000 1.144 151 L CA 0.825 55.463 54.840 -0.336 0.000 0.863 151 L CB -0.024 41.852 42.059 -0.305 0.000 1.140 151 L HN 0.199 nan 8.230 nan 0.000 0.463 152 K N 2.950 123.194 120.400 -0.260 0.000 2.615 152 K HA 0.509 5.059 4.320 0.384 0.000 0.291 152 K C -2.726 173.628 176.600 -0.410 0.000 1.017 152 K CA -1.517 54.522 56.287 -0.414 0.000 0.882 152 K CB 0.758 33.116 32.500 -0.237 0.000 1.522 152 K HN -0.005 nan 8.250 nan 0.000 0.412 153 P HA -0.245 nan 4.420 nan 0.000 0.216 153 P C 1.073 178.269 177.300 -0.174 0.000 1.150 153 P CA 1.967 64.883 63.100 -0.305 0.000 0.843 153 P CB 0.041 31.583 31.700 -0.264 0.000 0.787 154 S N -1.888 113.730 115.700 -0.136 0.000 2.481 154 S HA -0.066 4.634 4.470 0.384 0.000 0.231 154 S C 1.441 176.004 174.600 -0.060 0.000 0.996 154 S CA 0.860 59.018 58.200 -0.070 0.000 0.942 154 S CB -1.277 61.901 63.200 -0.037 0.000 0.768 154 S HN 0.255 nan 8.310 nan 0.000 0.520 155 N N 0.600 119.244 118.700 -0.093 0.000 2.314 155 N HA 0.321 5.291 4.740 0.384 0.000 0.200 155 N C -1.026 174.417 175.510 -0.111 0.000 1.135 155 N CA -0.042 52.962 53.050 -0.077 0.000 0.835 155 N CB 0.159 38.594 38.487 -0.086 0.000 0.989 155 N HN 0.353 nan 8.380 nan 0.000 0.478 156 L N 1.100 122.253 121.223 -0.117 0.000 2.377 156 L HA 0.537 5.108 4.340 0.384 0.000 0.270 156 L C -0.438 176.383 176.870 -0.082 0.000 0.991 156 L CA -0.764 54.005 54.840 -0.119 0.000 0.851 156 L CB 1.581 43.548 42.059 -0.155 0.000 1.218 156 L HN -0.086 nan 8.230 nan 0.000 0.420 157 A N 3.641 126.425 122.820 -0.060 0.000 2.354 157 A HA 0.802 5.353 4.320 0.384 0.000 0.269 157 A C -0.306 177.256 177.584 -0.037 0.000 1.109 157 A CA -0.318 51.697 52.037 -0.038 0.000 0.800 157 A CB 0.949 19.936 19.000 -0.022 0.000 1.045 157 A HN 0.417 nan 8.150 nan 0.000 0.489 158 V N 3.134 123.034 119.914 -0.022 0.000 2.760 158 V HA 0.347 4.698 4.120 0.384 0.000 0.309 158 V C -0.339 175.766 176.094 0.018 0.000 1.077 158 V CA -0.942 61.353 62.300 -0.007 0.000 0.910 158 V CB 1.957 33.774 31.823 -0.010 0.000 1.008 158 V HN 1.133 nan 8.190 nan 0.000 0.424 159 N N 2.303 121.028 118.700 0.043 0.000 2.566 159 N HA 0.237 5.208 4.740 0.384 0.000 0.299 159 N C 0.837 176.388 175.510 0.069 0.000 1.277 159 N CA -0.241 52.841 53.050 0.053 0.000 0.965 159 N CB 0.356 38.888 38.487 0.076 0.000 1.142 159 N HN 0.800 nan 8.380 nan 0.000 0.596 160 E N -1.634 118.604 120.200 0.065 0.000 2.358 160 E HA -0.083 4.498 4.350 0.384 0.000 0.195 160 E C -0.390 176.253 176.600 0.072 0.000 1.010 160 E CA 0.799 57.237 56.400 0.062 0.000 0.856 160 E CB -0.357 29.369 29.700 0.044 0.000 0.795 160 E HN 0.581 nan 8.360 nan 0.000 0.504 161 D N 0.569 121.023 120.400 0.090 0.000 2.325 161 D HA 0.116 4.987 4.640 0.384 0.000 0.234 161 D C -0.298 176.123 176.300 0.202 0.000 1.122 161 D CA 0.276 54.338 54.000 0.105 0.000 0.850 161 D CB 0.346 41.201 40.800 0.092 0.000 0.921 161 D HN -0.025 nan 8.370 nan 0.000 0.513 162 S N -0.185 115.639 115.700 0.207 0.000 3.380 162 S HA -0.229 4.472 4.470 0.384 0.000 0.300 162 S C 0.075 174.789 174.600 0.189 0.000 1.255 162 S CA 0.456 58.824 58.200 0.279 0.000 0.963 162 S CB -1.383 62.120 63.200 0.506 0.000 1.106 162 S HN 0.519 nan 8.310 nan 0.000 0.629 163 E N 0.313 120.608 120.200 0.158 0.000 2.344 163 E HA 0.453 5.034 4.350 0.384 0.000 0.270 163 E C -0.021 176.561 176.600 -0.031 0.000 1.021 163 E CA 0.004 56.436 56.400 0.053 0.000 0.887 163 E CB 0.823 30.590 29.700 0.111 0.000 0.997 163 E HN 0.444 nan 8.360 nan 0.000 0.429 164 L N 2.820 123.970 121.223 -0.121 0.000 2.354 164 L HA 0.494 5.064 4.340 0.384 0.000 0.269 164 L C -1.180 175.633 176.870 -0.094 0.000 1.005 164 L CA -0.618 54.149 54.840 -0.122 0.000 0.819 164 L CB 1.149 43.086 42.059 -0.203 0.000 1.311 164 L HN 0.399 nan 8.230 nan 0.000 0.423 165 K N 5.447 125.804 120.400 -0.073 0.000 2.468 165 K HA 0.500 5.051 4.320 0.384 0.000 0.252 165 K C -1.250 175.304 176.600 -0.078 0.000 0.932 165 K CA -0.683 55.569 56.287 -0.060 0.000 0.794 165 K CB 2.584 35.074 32.500 -0.017 0.000 1.241 165 K HN 0.516 nan 8.250 nan 0.000 0.428 166 I N 3.822 124.336 120.570 -0.092 0.000 2.529 166 I HA 0.162 4.563 4.170 0.384 0.000 0.284 166 I C -0.024 176.068 176.117 -0.043 0.000 1.082 166 I CA -0.424 60.816 61.300 -0.100 0.000 1.406 166 I CB 0.434 38.361 38.000 -0.123 0.000 1.405 166 I HN 0.294 nan 8.210 nan 0.000 0.548 167 L N 5.051 126.262 121.223 -0.019 0.000 2.331 167 L HA 0.281 4.851 4.340 0.384 0.000 0.275 167 L C 0.850 177.736 176.870 0.028 0.000 1.022 167 L CA -0.796 54.046 54.840 0.004 0.000 0.812 167 L CB 1.545 43.608 42.059 0.008 0.000 1.257 167 L HN 0.632 nan 8.230 nan 0.000 0.435 168 D N 1.508 121.836 120.400 -0.120 0.000 2.084 168 D HA -0.143 4.727 4.640 0.384 0.000 0.194 168 D C 0.009 175.866 176.300 -0.739 0.000 0.990 168 D CA 1.602 55.314 54.000 -0.481 0.000 0.826 168 D CB -0.078 40.417 40.800 -0.509 0.000 0.971 168 D HN 0.187 nan 8.370 nan 0.000 0.453 169 F N -0.638 119.296 119.950 -0.027 0.000 2.578 169 F HA 0.640 5.399 4.527 0.387 0.000 0.311 169 F C 0.928 176.718 175.800 -0.017 0.000 1.094 169 F CA -1.106 56.879 58.000 -0.026 0.000 0.923 169 F CB 2.480 41.444 39.000 -0.060 0.000 1.230 169 F HN 0.031 nan 8.300 nan 0.000 0.450 170 G N 1.644 110.540 108.800 0.161 0.000 2.613 170 G HA2 0.687 4.878 3.960 0.384 0.000 0.303 170 G HA3 0.687 4.878 3.960 0.384 0.000 0.303 170 G C -0.556 174.381 174.900 0.062 0.000 1.312 170 G CA -0.825 44.321 45.100 0.076 0.000 1.036 170 G HN 0.554 nan 8.290 nan 0.000 0.513 184 A N 3.713 125.705 122.820 -1.381 0.000 2.462 184 A HA 0.534 5.084 4.320 0.384 0.000 0.243 184 A C 1.503 178.766 177.584 -0.535 0.000 1.076 184 A CA 0.711 52.109 52.037 -1.064 0.000 0.773 184 A CB 1.081 19.191 19.000 -1.483 0.000 1.010 184 A HN 1.722 nan 8.150 nan 0.000 0.493 185 T N 0.540 114.962 114.554 -0.219 0.000 3.014 185 T HA -0.079 4.501 4.350 0.384 0.000 0.263 185 T C 1.610 176.359 174.700 0.081 0.000 1.078 185 T CA 1.196 63.311 62.100 0.026 0.000 1.135 185 T CB -0.305 68.575 68.868 0.019 0.000 0.895 185 T HN 0.703 nan 8.240 nan 0.000 0.480 186 R N -0.344 120.128 120.500 -0.046 0.000 2.170 186 R HA -0.070 4.500 4.340 0.384 0.000 0.242 186 R C 1.994 178.366 176.300 0.118 0.000 1.145 186 R CA 1.607 57.697 56.100 -0.016 0.000 0.984 186 R CB -0.340 29.910 30.300 -0.084 0.000 0.869 186 R HN 0.462 nan 8.270 nan 0.000 0.455 187 W N -0.271 120.978 121.300 -0.084 0.000 2.392 187 W HA -0.119 4.771 4.660 0.383 0.000 0.279 187 W C 1.162 177.470 176.519 -0.352 0.000 1.225 187 W CA 0.688 57.859 57.345 -0.291 0.000 1.233 187 W CB -0.579 28.558 29.460 -0.538 0.000 1.122 187 W HN 0.181 nan 8.180 nan 0.000 0.561 188 Y N -0.722 119.782 120.300 0.341 0.000 2.458 188 Y HA 0.237 5.018 4.550 0.385 0.000 0.256 188 Y C 1.087 177.172 175.900 0.308 0.000 1.159 188 Y CA -0.322 57.955 58.100 0.296 0.000 1.261 188 Y CB -0.312 38.255 38.460 0.179 0.000 1.119 188 Y HN -0.382 nan 8.280 nan 0.000 0.524 189 R N 1.241 121.913 120.500 0.287 0.000 2.441 189 R HA 0.517 5.088 4.340 0.384 0.000 0.284 189 R C 0.256 176.542 176.300 -0.024 0.000 1.070 189 R CA -0.338 55.834 56.100 0.120 0.000 1.047 189 R CB 0.721 31.016 30.300 -0.009 0.000 1.016 189 R HN 0.125 nan 8.270 nan 0.000 0.477 190 A N 4.820 127.529 122.820 -0.186 0.000 2.498 190 A HA 0.145 4.696 4.320 0.384 0.000 0.239 190 A C -1.363 175.819 177.584 -0.670 0.000 1.068 190 A CA -1.245 50.382 52.037 -0.683 0.000 0.766 190 A CB 0.007 18.799 19.000 -0.346 0.000 1.003 190 A HN 0.538 nan 8.150 nan 0.000 0.497 191 P HA -0.250 nan 4.420 nan 0.000 0.216 191 P C 1.195 178.174 177.300 -0.534 0.000 1.153 191 P CA 1.825 64.536 63.100 -0.648 0.000 0.858 191 P CB 0.004 31.305 31.700 -0.666 0.000 0.789 192 E N 0.281 120.198 120.200 -0.471 0.000 2.204 192 E HA -0.139 4.441 4.350 0.384 0.000 0.195 192 E C 2.040 178.507 176.600 -0.221 0.000 0.990 192 E CA 1.072 57.178 56.400 -0.490 0.000 0.821 192 E CB -1.166 28.507 29.700 -0.046 0.000 0.750 192 E HN 0.324 nan 8.360 nan 0.000 0.477 193 I N 0.676 121.138 120.570 -0.179 0.000 2.500 193 I HA -0.147 4.254 4.170 0.384 0.000 0.252 193 I C 2.574 178.618 176.117 -0.123 0.000 1.142 193 I CA 0.602 61.823 61.300 -0.130 0.000 1.451 193 I CB -0.274 37.551 38.000 -0.292 0.000 1.093 193 I HN -0.013 nan 8.210 nan 0.000 0.430 194 M N 0.307 119.772 119.600 -0.225 0.000 2.213 194 M HA -0.114 4.596 4.480 0.384 0.000 0.263 194 M C 1.949 178.161 176.300 -0.146 0.000 1.062 194 M CA 1.669 56.859 55.300 -0.183 0.000 1.105 194 M CB -0.695 31.727 32.600 -0.297 0.000 1.385 194 M HN 0.275 nan 8.290 nan 0.000 0.417 195 L N -0.324 120.679 121.223 -0.367 0.000 2.628 195 L HA 0.124 4.695 4.340 0.384 0.000 0.229 195 L C 0.408 177.114 176.870 -0.273 0.000 1.137 195 L CA -0.210 54.334 54.840 -0.494 0.000 0.909 195 L CB -0.568 40.834 42.059 -1.095 0.000 1.137 195 L HN 0.368 nan 8.230 nan 0.000 0.470 196 N N -0.191 118.484 118.700 -0.041 0.000 2.747 196 N HA -0.231 4.739 4.740 0.384 0.000 0.249 196 N C -0.348 175.372 175.510 0.350 0.000 1.107 196 N CA 0.253 53.406 53.050 0.171 0.000 0.707 196 N CB -1.181 37.384 38.487 0.130 0.000 1.054 196 N HN 0.392 nan 8.380 nan 0.000 0.555 197 W N -0.550 120.768 121.300 0.031 0.000 2.170 197 W HA 0.083 4.972 4.660 0.382 0.000 0.342 197 W C 1.629 177.868 176.519 -0.466 0.000 1.294 197 W CA -0.892 56.369 57.345 -0.140 0.000 1.246 197 W CB 0.229 29.628 29.460 -0.101 0.000 1.156 197 W HN 0.200 nan 8.180 nan 0.000 0.572 198 M N 1.351 120.804 119.600 -0.245 0.000 2.337 198 M HA 0.111 4.822 4.480 0.384 0.000 0.256 198 M C -0.445 175.390 176.300 -0.775 0.000 1.075 198 M CA 0.415 55.388 55.300 -0.545 0.000 1.024 198 M CB -0.304 32.101 32.600 -0.324 0.000 1.429 198 M HN 0.213 nan 8.290 nan 0.000 0.497 199 H N -0.535 118.289 119.070 -0.411 0.000 2.562 199 H HA 0.458 5.245 4.556 0.383 0.000 0.314 199 H C -1.456 173.645 175.328 -0.379 0.000 1.079 199 H CA 0.047 55.925 56.048 -0.284 0.000 1.349 199 H CB 0.351 30.020 29.762 -0.156 0.000 1.432 199 H HN 0.033 nan 8.280 nan 0.000 0.479 200 Y N 0.855 121.239 120.300 0.140 0.000 2.425 200 Y HA 0.232 5.011 4.550 0.382 0.000 0.344 200 Y C 0.388 176.328 175.900 0.068 0.000 0.969 200 Y CA -0.970 57.191 58.100 0.103 0.000 1.052 200 Y CB 1.326 39.825 38.460 0.065 0.000 1.215 200 Y HN 0.657 nan 8.280 nan 0.000 0.451 201 N N 1.857 120.698 118.700 0.235 0.000 2.513 201 N HA 0.056 5.027 4.740 0.384 0.000 0.274 201 N C 0.622 176.160 175.510 0.047 0.000 1.189 201 N CA -0.247 52.871 53.050 0.113 0.000 0.975 201 N CB 0.980 39.525 38.487 0.097 0.000 1.157 201 N HN 0.795 nan 8.380 nan 0.000 0.465 202 Q N -0.156 119.594 119.800 -0.084 0.000 2.268 202 Q HA -0.168 4.402 4.340 0.384 0.000 0.210 202 Q C 1.591 177.496 176.000 -0.159 0.000 0.988 202 Q CA 1.641 57.247 55.803 -0.329 0.000 0.883 202 Q CB -0.288 28.034 28.738 -0.693 0.000 0.911 202 Q HN 0.726 nan 8.270 nan 0.000 0.430 203 T N -1.793 112.760 114.554 -0.002 0.000 3.163 203 T HA -0.007 4.573 4.350 0.384 0.000 0.260 203 T C 1.861 176.660 174.700 0.164 0.000 1.156 203 T CA 0.705 62.873 62.100 0.113 0.000 1.072 203 T CB -0.510 68.435 68.868 0.128 0.000 0.937 203 T HN 0.270 nan 8.240 nan 0.000 0.528 204 V N 0.011 119.996 119.914 0.118 0.000 2.469 204 V HA -0.165 4.186 4.120 0.384 0.000 0.251 204 V C 2.022 178.218 176.094 0.169 0.000 1.064 204 V CA 1.969 64.332 62.300 0.105 0.000 1.066 204 V CB -0.760 31.042 31.823 -0.035 0.000 0.667 204 V HN 0.273 nan 8.190 nan 0.000 0.461 205 D N 0.262 120.771 120.400 0.181 0.000 2.224 205 D HA 0.014 4.885 4.640 0.384 0.000 0.205 205 D C 2.173 178.581 176.300 0.180 0.000 0.965 205 D CA 1.093 55.207 54.000 0.189 0.000 0.852 205 D CB -0.014 40.953 40.800 0.279 0.000 0.947 205 D HN 0.427 nan 8.370 nan 0.000 0.494 206 I N 0.261 120.961 120.570 0.217 0.000 2.286 206 I HA -0.195 4.205 4.170 0.384 0.000 0.245 206 I C 2.385 178.618 176.117 0.194 0.000 1.104 206 I CA 0.600 62.006 61.300 0.178 0.000 1.397 206 I CB -0.904 37.203 38.000 0.178 0.000 1.072 206 I HN 0.259 nan 8.210 nan 0.000 0.417 207 W N 2.284 123.640 121.300 0.092 0.000 2.304 207 W HA -0.298 4.590 4.660 0.381 0.000 0.315 207 W C 2.564 179.160 176.519 0.128 0.000 1.233 207 W CA 2.194 59.607 57.345 0.112 0.000 1.261 207 W CB -0.299 29.218 29.460 0.095 0.000 1.150 207 W HN 0.122 nan 8.180 nan 0.000 0.494 208 S N 0.620 116.520 115.700 0.334 0.000 2.368 208 S HA -0.198 4.502 4.470 0.384 0.000 0.225 208 S C 1.819 176.476 174.600 0.096 0.000 1.030 208 S CA 1.783 60.129 58.200 0.243 0.000 0.999 208 S CB -0.874 62.435 63.200 0.182 0.000 0.844 208 S HN 0.147 nan 8.310 nan 0.000 0.459 209 V N 1.881 121.816 119.914 0.036 0.000 2.332 209 V HA -0.178 4.173 4.120 0.384 0.000 0.248 209 V C 2.649 178.716 176.094 -0.046 0.000 1.055 209 V CA 1.955 64.244 62.300 -0.017 0.000 1.038 209 V CB -1.617 30.194 31.823 -0.019 0.000 0.651 209 V HN 0.594 nan 8.190 nan 0.000 0.450 210 G N -1.103 107.641 108.800 -0.092 0.000 2.418 210 G HA2 -0.268 3.922 3.960 0.384 0.000 0.217 210 G HA3 -0.268 3.922 3.960 0.384 0.000 0.217 210 G C 1.733 176.507 174.900 -0.210 0.000 1.158 210 G CA 1.317 46.306 45.100 -0.185 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.545 211 C N 0.243 119.439 119.300 -0.175 0.000 2.413 211 C HA 0.015 4.705 4.460 0.384 0.000 0.276 211 C C 2.835 177.869 174.990 0.074 0.000 1.248 211 C CA 0.560 59.542 59.018 -0.059 0.000 1.742 211 C CB -0.999 26.835 27.740 0.157 0.000 2.017 211 C HN 0.472 nan 8.230 nan 0.000 0.481 212 I N 0.162 120.799 120.570 0.111 0.000 2.163 212 I HA -0.259 4.141 4.170 0.384 0.000 0.240 212 I C 2.661 178.764 176.117 -0.023 0.000 1.081 212 I CA 1.638 62.973 61.300 0.058 0.000 1.353 212 I CB -0.453 37.511 38.000 -0.059 0.000 1.054 212 I HN 0.336 nan 8.210 nan 0.000 0.407 213 M N 0.681 120.241 119.600 -0.067 0.000 2.073 213 M HA -0.290 4.420 4.480 0.384 0.000 0.258 213 M C 2.454 178.648 176.300 -0.175 0.000 1.070 213 M CA 2.401 57.640 55.300 -0.102 0.000 1.103 213 M CB -0.196 32.334 32.600 -0.116 0.000 1.321 213 M HN 0.304 nan 8.290 nan 0.000 0.405 214 A N -0.003 122.667 122.820 -0.250 0.000 1.873 214 A HA -0.305 4.245 4.320 0.384 0.000 0.218 214 A C 1.920 179.425 177.584 -0.131 0.000 1.193 214 A CA 2.365 54.216 52.037 -0.309 0.000 0.629 214 A CB -1.144 17.699 19.000 -0.262 0.000 0.826 214 A HN 0.741 nan 8.150 nan 0.000 0.447 215 E N -0.315 119.841 120.200 -0.074 0.000 2.085 215 E HA -0.168 4.412 4.350 0.384 0.000 0.194 215 E C 1.945 178.534 176.600 -0.020 0.000 0.994 215 E CA 1.216 57.602 56.400 -0.023 0.000 0.801 215 E CB -0.234 29.499 29.700 0.055 0.000 0.743 215 E HN 0.641 nan 8.360 nan 0.000 0.453 216 L N 0.345 121.548 121.223 -0.034 0.000 2.083 216 L HA -0.185 4.385 4.340 0.384 0.000 0.209 216 L C 2.479 179.335 176.870 -0.022 0.000 1.083 216 L CA 0.776 55.595 54.840 -0.034 0.000 0.752 216 L CB -0.304 41.722 42.059 -0.055 0.000 0.899 216 L HN 0.266 nan 8.230 nan 0.000 0.433 217 L N -0.739 120.459 121.223 -0.042 0.000 2.131 217 L HA -0.114 4.456 4.340 0.384 0.000 0.206 217 L C 2.524 179.396 176.870 0.003 0.000 1.087 217 L CA 1.690 56.513 54.840 -0.029 0.000 0.767 217 L CB -0.491 41.505 42.059 -0.104 0.000 0.917 217 L HN 0.417 nan 8.230 nan 0.000 0.441 218 T N -5.251 109.308 114.554 0.008 0.000 2.990 218 T HA 0.249 4.830 4.350 0.384 0.000 0.250 218 T C 1.529 176.233 174.700 0.006 0.000 1.041 218 T CA 0.473 62.589 62.100 0.028 0.000 1.010 218 T CB 0.792 69.694 68.868 0.056 0.000 1.003 218 T HN 0.366 nan 8.240 nan 0.000 0.499 219 G N 2.675 111.476 108.800 0.002 0.000 2.189 219 G HA2 -0.314 3.876 3.960 0.384 0.000 0.267 219 G HA3 -0.314 3.876 3.960 0.384 0.000 0.267 219 G C 0.150 175.043 174.900 -0.012 0.000 0.975 219 G CA 0.406 45.507 45.100 0.003 0.000 0.644 219 G HN 1.019 nan 8.290 nan 0.000 0.537 220 R N 0.107 120.586 120.500 -0.035 0.000 2.562 220 R HA 0.614 5.184 4.340 0.384 0.000 0.298 220 R C -0.223 176.002 176.300 -0.125 0.000 0.961 220 R CA -0.185 55.867 56.100 -0.079 0.000 0.881 220 R CB 0.814 31.051 30.300 -0.104 0.000 1.159 220 R HN 0.033 nan 8.270 nan 0.000 0.450 221 T N 4.152 118.599 114.554 -0.179 0.000 2.849 221 T HA -0.057 4.523 4.350 0.384 0.000 0.289 221 T C 1.451 175.911 174.700 -0.401 0.000 1.010 221 T CA 0.044 61.958 62.100 -0.310 0.000 1.161 221 T CB 0.441 68.954 68.868 -0.591 0.000 0.989 221 T HN 0.561 nan 8.240 nan 0.000 0.523 222 L N 2.301 123.249 121.223 -0.458 0.000 2.027 222 L HA 0.104 4.675 4.340 0.384 0.000 0.206 222 L C 0.386 176.737 176.870 -0.865 0.000 1.074 222 L CA 1.604 56.015 54.840 -0.716 0.000 0.745 222 L CB 0.075 41.560 42.059 -0.956 0.000 0.898 222 L HN 0.661 nan 8.230 nan 0.000 0.433 223 F N 0.427 120.185 119.950 -0.320 0.000 2.531 223 F HA 0.303 5.060 4.527 0.383 0.000 0.333 223 F C -2.099 173.367 175.800 -0.556 0.000 1.292 223 F CA -1.775 56.043 58.000 -0.303 0.000 1.184 223 F CB 0.548 39.477 39.000 -0.119 0.000 1.426 223 F HN -0.027 nan 8.300 nan 0.000 0.559 224 P HA 0.150 nan 4.420 nan 0.000 0.219 224 P C 0.565 177.653 177.300 -0.354 0.000 1.832 224 P CA 0.095 62.496 63.100 -1.165 0.000 1.014 224 P CB 0.408 31.471 31.700 -1.062 0.000 1.939 225 G N 1.419 110.200 108.800 -0.032 0.000 2.432 225 G HA2 0.137 4.328 3.960 0.384 0.000 0.239 225 G HA3 0.137 4.328 3.960 0.384 0.000 0.239 225 G C 1.218 176.296 174.900 0.297 0.000 1.291 225 G CA -0.068 45.122 45.100 0.150 0.000 0.863 225 G HN 0.361 nan 8.290 nan 0.000 0.560 226 T N -1.540 113.121 114.554 0.179 0.000 3.055 226 T HA 0.108 4.688 4.350 0.384 0.000 0.265 226 T C 0.530 175.319 174.700 0.149 0.000 1.111 226 T CA 1.159 63.364 62.100 0.174 0.000 1.118 226 T CB -0.219 68.714 68.868 0.107 0.000 0.909 226 T HN 0.737 nan 8.240 nan 0.000 0.501 227 D N -1.490 118.995 120.400 0.140 0.000 2.851 227 D HA 0.200 5.070 4.640 0.384 0.000 0.339 227 D C 0.253 176.642 176.300 0.148 0.000 1.347 227 D CA -0.787 53.296 54.000 0.138 0.000 0.888 227 D CB 0.074 40.936 40.800 0.103 0.000 1.431 227 D HN -0.089 nan 8.370 nan 0.000 0.509 228 H N -0.719 118.361 119.070 0.017 0.000 2.321 228 H HA 0.065 4.851 4.556 0.383 0.000 0.300 228 H C 1.645 176.963 175.328 -0.017 0.000 1.087 228 H CA 1.827 57.871 56.048 -0.006 0.000 1.319 228 H CB 0.033 29.776 29.762 -0.031 0.000 1.379 228 H HN 0.296 nan 8.280 nan 0.000 0.501 229 I N 0.152 120.787 120.570 0.109 0.000 2.353 229 I HA -0.175 4.225 4.170 0.384 0.000 0.248 229 I C 2.019 178.154 176.117 0.030 0.000 1.119 229 I CA 1.194 62.522 61.300 0.047 0.000 1.417 229 I CB -0.918 37.106 38.000 0.039 0.000 1.078 229 I HN 0.288 nan 8.210 nan 0.000 0.421 230 D N 0.731 121.157 120.400 0.044 0.000 2.123 230 D HA -0.277 4.594 4.640 0.384 0.000 0.196 230 D C 2.223 178.535 176.300 0.020 0.000 0.992 230 D CA 1.509 55.531 54.000 0.037 0.000 0.833 230 D CB 0.063 40.896 40.800 0.055 0.000 0.954 230 D HN 0.338 nan 8.370 nan 0.000 0.455 231 Q N -0.383 119.426 119.800 0.016 0.000 2.050 231 Q HA -0.121 4.449 4.340 0.384 0.000 0.202 231 Q C 2.286 178.224 176.000 -0.104 0.000 0.980 231 Q CA 1.380 57.171 55.803 -0.019 0.000 0.840 231 Q CB -0.227 28.496 28.738 -0.026 0.000 0.898 231 Q HN 0.375 nan 8.270 nan 0.000 0.424 232 L N 0.216 121.374 121.223 -0.109 0.000 2.083 232 L HA -0.193 4.377 4.340 0.384 0.000 0.209 232 L C 2.430 179.245 176.870 -0.091 0.000 1.083 232 L CA 1.416 56.175 54.840 -0.137 0.000 0.752 232 L CB -0.300 41.696 42.059 -0.105 0.000 0.899 232 L HN 0.173 nan 8.230 nan 0.000 0.433 233 K N 0.103 120.482 120.400 -0.036 0.000 2.026 233 K HA -0.163 4.387 4.320 0.384 0.000 0.208 233 K C 2.070 178.664 176.600 -0.011 0.000 1.048 233 K CA 1.267 57.549 56.287 -0.008 0.000 0.929 233 K CB -0.252 32.256 32.500 0.014 0.000 0.713 233 K HN 0.209 nan 8.250 nan 0.000 0.439 234 L N 0.691 121.909 121.223 -0.009 0.000 2.083 234 L HA -0.182 4.388 4.340 0.384 0.000 0.209 234 L C 2.306 179.192 176.870 0.027 0.000 1.083 234 L CA 1.076 55.950 54.840 0.057 0.000 0.752 234 L CB -0.403 41.737 42.059 0.135 0.000 0.899 234 L HN 0.181 nan 8.230 nan 0.000 0.433 235 I N -0.338 120.068 120.570 -0.273 0.000 2.179 235 I HA -0.316 4.084 4.170 0.384 0.000 0.242 235 I C 2.392 178.459 176.117 -0.084 0.000 1.088 235 I CA 1.400 62.399 61.300 -0.501 0.000 1.357 235 I CB -0.250 37.407 38.000 -0.572 0.000 1.051 235 I HN 0.197 nan 8.210 nan 0.000 0.409 236 L N 0.026 121.217 121.223 -0.053 0.000 2.131 236 L HA -0.190 4.380 4.340 0.384 0.000 0.210 236 L C 2.731 179.635 176.870 0.056 0.000 1.092 236 L CA 1.083 55.932 54.840 0.015 0.000 0.759 236 L CB -0.573 41.489 42.059 0.006 0.000 0.903 236 L HN 0.220 nan 8.230 nan 0.000 0.435 237 R N 0.038 120.570 120.500 0.054 0.000 2.115 237 R HA -0.175 4.395 4.340 0.384 0.000 0.230 237 R C 2.235 178.590 176.300 0.091 0.000 1.111 237 R CA 1.316 57.453 56.100 0.061 0.000 0.976 237 R CB -0.096 30.232 30.300 0.046 0.000 0.870 237 R HN 0.238 nan 8.270 nan 0.000 0.445 238 L N 0.141 121.455 121.223 0.151 0.000 2.102 238 L HA -0.064 4.506 4.340 0.384 0.000 0.202 238 L C 1.911 178.935 176.870 0.257 0.000 1.076 238 L CA 1.228 56.167 54.840 0.166 0.000 0.761 238 L CB 0.127 42.316 42.059 0.217 0.000 0.921 238 L HN 0.040 nan 8.230 nan 0.000 0.444 239 V N -2.442 117.639 119.914 0.279 0.000 3.647 239 V HA 0.569 4.919 4.120 0.384 0.000 0.279 239 V C 0.957 177.172 176.094 0.202 0.000 1.314 239 V CA 0.076 62.570 62.300 0.323 0.000 1.125 239 V CB -1.229 30.836 31.823 0.403 0.000 0.907 239 V HN 0.588 nan 8.190 nan 0.000 0.434 240 G N 1.313 110.201 108.800 0.146 0.000 2.787 240 G HA2 -0.100 4.090 3.960 0.384 0.000 0.685 240 G HA3 -0.100 4.090 3.960 0.384 0.000 0.685 240 G C -0.166 174.780 174.900 0.076 0.000 1.437 240 G CA -0.221 44.936 45.100 0.096 0.000 0.872 240 G HN 1.400 nan 8.290 nan 0.000 0.566 241 T N -0.050 114.535 114.554 0.051 0.000 2.898 241 T HA 0.554 5.134 4.350 0.384 0.000 0.301 241 T C -2.052 172.677 174.700 0.047 0.000 1.049 241 T CA -0.678 61.446 62.100 0.039 0.000 1.095 241 T CB 1.129 70.008 68.868 0.019 0.000 0.976 241 T HN 0.562 nan 8.240 nan 0.000 0.539 242 P HA 0.235 nan 4.420 nan 0.000 0.261 242 P C 0.739 178.065 177.300 0.044 0.000 1.183 242 P CA 0.127 63.261 63.100 0.056 0.000 0.761 242 P CB 0.016 31.756 31.700 0.066 0.000 0.785 243 G N 2.080 110.907 108.800 0.044 0.000 2.611 243 G HA2 0.307 4.497 3.960 0.384 0.000 0.273 243 G HA3 0.307 4.497 3.960 0.384 0.000 0.273 243 G C 1.154 176.071 174.900 0.028 0.000 1.305 243 G CA 0.036 45.156 45.100 0.033 0.000 1.010 243 G HN 0.468 nan 8.290 nan 0.000 0.509 244 A N -1.186 121.647 122.820 0.021 0.000 1.933 244 A HA -0.044 4.506 4.320 0.384 0.000 0.218 244 A C 2.089 179.682 177.584 0.016 0.000 1.175 244 A CA 2.084 54.130 52.037 0.016 0.000 0.628 244 A CB -0.538 18.469 19.000 0.011 0.000 0.814 244 A HN 0.776 nan 8.150 nan 0.000 0.444 245 E N -0.710 119.501 120.200 0.019 0.000 2.072 245 E HA -0.185 4.396 4.350 0.384 0.000 0.191 245 E C 1.870 178.483 176.600 0.022 0.000 0.985 245 E CA 1.265 57.676 56.400 0.018 0.000 0.801 245 E CB -0.157 29.555 29.700 0.021 0.000 0.750 245 E HN 0.421 nan 8.360 nan 0.000 0.452 246 L N 0.866 122.109 121.223 0.033 0.000 2.072 246 L HA -0.055 4.516 4.340 0.384 0.000 0.205 246 L C 2.244 179.138 176.870 0.040 0.000 1.079 246 L CA 1.279 56.147 54.840 0.045 0.000 0.752 246 L CB -0.554 41.544 42.059 0.064 0.000 0.906 246 L HN 0.241 nan 8.230 nan 0.000 0.436 247 L N -0.563 120.682 121.223 0.036 0.000 2.079 247 L HA -0.261 4.309 4.340 0.384 0.000 0.210 247 L C 2.408 179.281 176.870 0.006 0.000 1.081 247 L CA 1.497 56.354 54.840 0.028 0.000 0.752 247 L CB -0.280 41.794 42.059 0.025 0.000 0.896 247 L HN 0.239 nan 8.230 nan 0.000 0.433 248 K N -0.492 119.909 120.400 0.000 0.000 2.360 248 K HA -0.158 4.392 4.320 0.384 0.000 0.201 248 K C 1.447 178.029 176.600 -0.031 0.000 1.046 248 K CA 0.966 57.244 56.287 -0.014 0.000 0.945 248 K CB 0.045 32.539 32.500 -0.010 0.000 0.750 248 K HN 0.305 nan 8.250 nan 0.000 0.464 249 K N 0.584 120.967 120.400 -0.029 0.000 2.387 249 K HA 0.151 4.702 4.320 0.384 0.000 0.198 249 K C -0.100 176.437 176.600 -0.106 0.000 1.022 249 K CA 0.051 56.304 56.287 -0.056 0.000 1.128 249 K CB 0.522 33.004 32.500 -0.030 0.000 0.853 249 K HN 0.054 nan 8.250 nan 0.000 0.523 250 I N 2.348 122.861 120.570 -0.096 0.000 2.301 250 I HA -0.020 4.380 4.170 0.384 0.000 0.292 250 I C 1.610 177.620 176.117 -0.178 0.000 1.046 250 I CA 0.154 61.354 61.300 -0.166 0.000 1.282 250 I CB 1.138 39.092 38.000 -0.077 0.000 1.409 250 I HN 0.094 nan 8.210 nan 0.000 0.484 251 S N 3.810 119.357 115.700 -0.256 0.000 2.368 251 S HA -0.110 4.590 4.470 0.384 0.000 0.224 251 S C 1.220 175.722 174.600 -0.163 0.000 1.029 251 S CA 0.325 58.406 58.200 -0.200 0.000 0.988 251 S CB -0.114 62.957 63.200 -0.215 0.000 0.838 251 S HN 0.640 nan 8.310 nan 0.000 0.462 252 S N 1.578 117.153 115.700 -0.209 0.000 2.481 252 S HA 0.128 4.829 4.470 0.384 0.000 0.282 252 S C 0.952 175.515 174.600 -0.062 0.000 1.243 252 S CA -0.380 57.745 58.200 -0.126 0.000 1.078 252 S CB 0.438 63.560 63.200 -0.131 0.000 0.916 252 S HN 0.569 nan 8.310 nan 0.000 0.495 253 E N 3.639 123.818 120.200 -0.035 0.000 2.085 253 E HA -0.175 4.405 4.350 0.384 0.000 0.194 253 E C 1.976 178.590 176.600 0.022 0.000 0.994 253 E CA 1.714 58.109 56.400 -0.008 0.000 0.801 253 E CB -0.198 29.498 29.700 -0.006 0.000 0.743 253 E HN 0.902 nan 8.360 nan 0.000 0.453 254 S N 0.380 116.098 115.700 0.030 0.000 2.368 254 S HA -0.082 4.618 4.470 0.384 0.000 0.224 254 S C 2.228 176.896 174.600 0.114 0.000 1.029 254 S CA 0.978 59.216 58.200 0.064 0.000 0.988 254 S CB -0.315 62.914 63.200 0.049 0.000 0.838 254 S HN 0.367 nan 8.310 nan 0.000 0.462 255 A N 2.919 125.806 122.820 0.112 0.000 1.865 255 A HA -0.117 4.433 4.320 0.384 0.000 0.217 255 A C 2.343 180.039 177.584 0.186 0.000 1.191 255 A CA 1.781 53.935 52.037 0.195 0.000 0.623 255 A CB -0.987 18.150 19.000 0.229 0.000 0.826 255 A HN 0.619 nan 8.150 nan 0.000 0.444 256 R N -0.306 120.250 120.500 0.094 0.000 2.112 256 R HA -0.231 4.339 4.340 0.384 0.000 0.242 256 R C 1.868 178.214 176.300 0.077 0.000 1.137 256 R CA 2.192 58.332 56.100 0.067 0.000 0.944 256 R CB -0.445 29.866 30.300 0.019 0.000 0.857 256 R HN 0.546 nan 8.270 nan 0.000 0.435 257 N N -0.273 118.474 118.700 0.078 0.000 2.166 257 N HA -0.204 4.766 4.740 0.384 0.000 0.186 257 N C 1.501 177.065 175.510 0.090 0.000 1.019 257 N CA 1.348 54.439 53.050 0.068 0.000 0.856 257 N CB -0.633 37.893 38.487 0.065 0.000 0.993 257 N HN 0.350 nan 8.380 nan 0.000 0.426 258 Y N 1.490 121.811 120.300 0.036 0.000 2.145 258 Y HA -0.081 4.700 4.550 0.384 0.000 0.286 258 Y C 2.200 178.123 175.900 0.038 0.000 1.145 258 Y CA 1.344 59.467 58.100 0.038 0.000 1.148 258 Y CB -0.448 38.042 38.460 0.049 0.000 0.981 258 Y HN -0.046 nan 8.280 nan 0.000 0.507 259 I N 0.231 120.838 120.570 0.062 0.000 2.208 259 I HA -0.367 4.033 4.170 0.384 0.000 0.245 259 I C 2.436 178.498 176.117 -0.093 0.000 1.097 259 I CA 1.670 62.959 61.300 -0.019 0.000 1.363 259 I CB -0.468 37.596 38.000 0.107 0.000 1.051 259 I HN 0.355 nan 8.210 nan 0.000 0.413 260 Q N -0.022 119.747 119.800 -0.051 0.000 2.224 260 Q HA -0.173 4.397 4.340 0.384 0.000 0.203 260 Q C 2.282 178.229 176.000 -0.087 0.000 0.970 260 Q CA 1.755 57.528 55.803 -0.049 0.000 0.865 260 Q CB -0.133 28.593 28.738 -0.020 0.000 0.922 260 Q HN 0.604 nan 8.270 nan 0.000 0.445 261 S N -0.412 115.201 115.700 -0.145 0.000 2.555 261 S HA 0.032 4.732 4.470 0.384 0.000 0.230 261 S C 0.855 175.334 174.600 -0.202 0.000 0.978 261 S CA -0.062 58.041 58.200 -0.162 0.000 0.934 261 S CB -0.088 63.011 63.200 -0.169 0.000 0.766 261 S HN 0.144 nan 8.310 nan 0.000 0.533 262 L N 2.279 123.360 121.223 -0.236 0.000 2.350 262 L HA 0.301 4.872 4.340 0.384 0.000 0.275 262 L C 0.119 176.929 176.870 -0.100 0.000 1.099 262 L CA -0.593 54.128 54.840 -0.198 0.000 0.808 262 L CB 0.929 42.863 42.059 -0.208 0.000 1.149 262 L HN 0.078 nan 8.230 nan 0.000 0.442 263 T N 2.678 117.190 114.554 -0.071 0.000 2.784 263 T HA 0.029 4.609 4.350 0.384 0.000 0.291 263 T C 0.249 174.933 174.700 -0.027 0.000 0.942 263 T CA -0.149 61.928 62.100 -0.040 0.000 1.161 263 T CB 0.100 68.952 68.868 -0.026 0.000 0.885 263 T HN 0.467 nan 8.240 nan 0.000 0.534 264 Q N 2.837 122.625 119.800 -0.019 0.000 2.310 264 Q HA 0.176 4.746 4.340 0.384 0.000 0.315 264 Q C -0.205 175.796 176.000 0.002 0.000 1.081 264 Q CA 0.796 56.595 55.803 -0.006 0.000 0.981 264 Q CB 0.347 29.084 28.738 -0.002 0.000 1.184 264 Q HN 0.583 nan 8.270 nan 0.000 0.389 265 M N 4.458 124.066 119.600 0.012 0.000 2.267 265 M HA 0.405 5.115 4.480 0.384 0.000 0.289 265 M C -2.409 173.911 176.300 0.033 0.000 1.043 265 M CA -2.214 53.099 55.300 0.021 0.000 0.928 265 M CB 2.213 34.827 32.600 0.023 0.000 1.613 265 M HN 0.440 nan 8.290 nan 0.000 0.450 266 P HA 0.106 nan 4.420 nan 0.000 0.272 266 P C -1.342 175.999 177.300 0.068 0.000 1.223 266 P CA -0.251 62.876 63.100 0.044 0.000 0.784 266 P CB 0.651 32.372 31.700 0.036 0.000 0.923 267 K N 2.758 123.208 120.400 0.082 0.000 2.436 267 K HA 0.116 4.667 4.320 0.384 0.000 0.275 267 K C 0.207 176.887 176.600 0.132 0.000 0.999 267 K CA -0.041 56.322 56.287 0.127 0.000 0.980 267 K CB 0.138 32.705 32.500 0.110 0.000 0.919 267 K HN 0.436 nan 8.250 nan 0.000 0.484 268 M N 2.861 122.579 119.600 0.196 0.000 2.255 268 M HA 0.063 4.774 4.480 0.384 0.000 0.336 268 M C 0.424 176.878 176.300 0.257 0.000 1.135 268 M CA -0.153 55.249 55.300 0.171 0.000 1.145 268 M CB 0.730 33.395 32.600 0.109 0.000 1.473 268 M HN 0.639 nan 8.290 nan 0.000 0.462 269 N N 0.971 119.772 118.700 0.169 0.000 2.431 269 N HA 0.108 5.078 4.740 0.384 0.000 0.265 269 N C 0.110 175.797 175.510 0.296 0.000 1.184 269 N CA -0.167 52.992 53.050 0.181 0.000 0.943 269 N CB 0.541 39.079 38.487 0.086 0.000 1.080 269 N HN 0.541 nan 8.380 nan 0.000 0.477 270 F N 2.230 122.194 119.950 0.023 0.000 2.365 270 F HA -0.119 4.638 4.527 0.383 0.000 0.300 270 F C 2.420 178.271 175.800 0.085 0.000 1.090 270 F CA 0.016 58.056 58.000 0.067 0.000 1.408 270 F CB 0.116 39.257 39.000 0.235 0.000 1.060 270 F HN 0.654 nan 8.300 nan 0.000 0.534 271 A N 0.849 123.813 122.820 0.240 0.000 1.940 271 A HA -0.226 4.325 4.320 0.384 0.000 0.219 271 A C 1.878 179.494 177.584 0.054 0.000 1.176 271 A CA 1.911 54.029 52.037 0.135 0.000 0.631 271 A CB -0.628 18.425 19.000 0.088 0.000 0.814 271 A HN 0.324 nan 8.150 nan 0.000 0.446 272 N N -0.176 118.534 118.700 0.017 0.000 2.409 272 N HA -0.050 4.920 4.740 0.384 0.000 0.179 272 N C 1.501 176.923 175.510 -0.147 0.000 1.032 272 N CA 1.402 54.425 53.050 -0.045 0.000 0.898 272 N CB -0.191 38.278 38.487 -0.031 0.000 0.971 272 N HN 0.340 nan 8.380 nan 0.000 0.441 273 V N -0.356 119.391 119.914 -0.278 0.000 2.599 273 V HA 0.055 4.405 4.120 0.384 0.000 0.245 273 V C 0.354 176.002 176.094 -0.743 0.000 1.046 273 V CA 0.895 62.820 62.300 -0.625 0.000 1.065 273 V CB -0.314 30.898 31.823 -1.017 0.000 0.703 273 V HN 0.061 nan 8.190 nan 0.000 0.464 274 F N 0.892 120.790 119.950 -0.087 0.000 2.366 274 F HA 0.460 5.218 4.527 0.385 0.000 0.328 274 F C 0.182 175.954 175.800 -0.046 0.000 1.180 274 F CA -0.570 57.381 58.000 -0.082 0.000 1.232 274 F CB 0.290 39.238 39.000 -0.087 0.000 1.513 274 F HN -0.089 nan 8.300 nan 0.000 0.540 275 I N 2.241 122.838 120.570 0.046 0.000 2.587 275 I HA 0.089 4.490 4.170 0.384 0.000 0.284 275 I C 1.349 177.496 176.117 0.050 0.000 1.134 275 I CA 0.655 61.974 61.300 0.032 0.000 1.410 275 I CB 0.071 38.068 38.000 -0.005 0.000 1.392 275 I HN 0.838 nan 8.210 nan 0.000 0.545 276 G N 4.997 113.827 108.800 0.050 0.000 2.179 276 G HA2 -0.204 3.986 3.960 0.384 0.000 0.260 276 G HA3 -0.204 3.986 3.960 0.384 0.000 0.260 276 G C 0.560 175.489 174.900 0.048 0.000 0.977 276 G CA 0.139 45.264 45.100 0.042 0.000 0.641 276 G HN 0.975 nan 8.290 nan 0.000 0.533 277 A N -0.013 122.844 122.820 0.062 0.000 2.425 277 A HA 0.540 5.091 4.320 0.384 0.000 0.242 277 A C 0.841 178.443 177.584 0.030 0.000 1.077 277 A CA 0.450 52.510 52.037 0.039 0.000 0.781 277 A CB 0.187 19.195 19.000 0.013 0.000 1.020 277 A HN 0.968 nan 8.150 nan 0.000 0.494 278 N N 1.389 120.109 118.700 0.035 0.000 2.131 278 N HA -0.046 4.924 4.740 0.384 0.000 0.276 278 N C -1.746 173.766 175.510 0.002 0.000 1.295 278 N CA -0.875 52.204 53.050 0.049 0.000 0.818 278 N CB 0.637 39.209 38.487 0.142 0.000 1.049 278 N HN 0.225 nan 8.380 nan 0.000 0.484 279 P HA -0.050 nan 4.420 nan 0.000 0.221 279 P C 1.486 178.783 177.300 -0.004 0.000 1.150 279 P CA 0.872 63.978 63.100 0.012 0.000 0.800 279 P CB 0.265 31.979 31.700 0.023 0.000 0.787 280 L N -0.900 120.336 121.223 0.021 0.000 2.093 280 L HA -0.137 4.433 4.340 0.384 0.000 0.208 280 L C 2.511 179.244 176.870 -0.229 0.000 1.085 280 L CA 1.464 56.337 54.840 0.055 0.000 0.755 280 L CB -1.175 41.007 42.059 0.203 0.000 0.904 280 L HN -0.040 nan 8.230 nan 0.000 0.435 281 A N -0.152 122.355 122.820 -0.522 0.000 1.877 281 A HA -0.158 4.393 4.320 0.384 0.000 0.216 281 A C 2.339 179.626 177.584 -0.495 0.000 1.186 281 A CA 1.862 53.346 52.037 -0.922 0.000 0.620 281 A CB -0.850 17.700 19.000 -0.751 0.000 0.822 281 A HN 0.183 nan 8.150 nan 0.000 0.443 282 V N 0.548 120.313 119.914 -0.249 0.000 2.287 282 V HA -0.293 4.057 4.120 0.384 0.000 0.248 282 V C 2.352 178.401 176.094 -0.074 0.000 1.053 282 V CA 2.570 64.820 62.300 -0.083 0.000 1.027 282 V CB -0.927 30.933 31.823 0.060 0.000 0.646 282 V HN 0.753 nan 8.190 nan 0.000 0.447 283 D N -0.259 120.096 120.400 -0.075 0.000 2.123 283 D HA -0.207 4.663 4.640 0.384 0.000 0.196 283 D C 1.956 178.187 176.300 -0.115 0.000 0.992 283 D CA 1.412 55.394 54.000 -0.029 0.000 0.833 283 D CB -0.123 40.737 40.800 0.100 0.000 0.954 283 D HN 0.308 nan 8.370 nan 0.000 0.455 284 L N -0.022 121.005 121.223 -0.328 0.000 2.093 284 L HA 0.017 4.588 4.340 0.384 0.000 0.208 284 L C 2.077 178.790 176.870 -0.261 0.000 1.085 284 L CA 1.265 55.805 54.840 -0.499 0.000 0.755 284 L CB -0.373 41.196 42.059 -0.818 0.000 0.904 284 L HN 0.174 nan 8.230 nan 0.000 0.435 285 L N -0.581 120.507 121.223 -0.225 0.000 2.042 285 L HA -0.203 4.368 4.340 0.384 0.000 0.210 285 L C 2.589 179.501 176.870 0.069 0.000 1.076 285 L CA 1.256 56.051 54.840 -0.075 0.000 0.749 285 L CB -0.822 41.171 42.059 -0.110 0.000 0.893 285 L HN 0.320 nan 8.230 nan 0.000 0.432 286 E N 0.572 120.720 120.200 -0.088 0.000 2.160 286 E HA -0.239 4.341 4.350 0.384 0.000 0.195 286 E C 2.037 178.534 176.600 -0.172 0.000 0.991 286 E CA 1.290 57.450 56.400 -0.400 0.000 0.810 286 E CB -0.113 29.316 29.700 -0.452 0.000 0.742 286 E HN 0.537 nan 8.360 nan 0.000 0.466 287 K N -0.329 120.018 120.400 -0.088 0.000 2.365 287 K HA 0.123 4.674 4.320 0.384 0.000 0.197 287 K C 2.054 178.667 176.600 0.021 0.000 1.042 287 K CA 0.384 56.659 56.287 -0.021 0.000 0.987 287 K CB 0.160 32.659 32.500 -0.001 0.000 0.779 287 K HN 0.060 nan 8.250 nan 0.000 0.484 288 M N 0.069 119.672 119.600 0.004 0.000 2.357 288 M HA 0.046 4.756 4.480 0.384 0.000 0.266 288 M C 0.521 176.858 176.300 0.061 0.000 1.095 288 M CA 0.928 56.248 55.300 0.032 0.000 1.156 288 M CB 0.378 32.960 32.600 -0.029 0.000 1.365 288 M HN -0.023 nan 8.290 nan 0.000 0.447 289 L N 1.700 122.945 121.223 0.037 0.000 2.783 289 L HA 0.313 4.883 4.340 0.384 0.000 0.235 289 L C -0.404 176.638 176.870 0.286 0.000 1.260 289 L CA -0.649 54.174 54.840 -0.028 0.000 1.184 289 L CB 0.199 42.220 42.059 -0.062 0.000 1.472 289 L HN -0.015 nan 8.230 nan 0.000 0.426 290 V N 0.426 120.552 119.914 0.353 0.000 2.483 290 V HA 0.230 4.581 4.120 0.384 0.000 0.295 290 V C 0.902 177.243 176.094 0.411 0.000 1.035 290 V CA -0.476 62.014 62.300 0.317 0.000 0.896 290 V CB 2.226 34.147 31.823 0.162 0.000 0.986 290 V HN 0.446 nan 8.190 nan 0.000 0.447 291 L N 3.657 125.066 121.223 0.310 0.000 2.017 291 L HA 0.082 4.652 4.340 0.384 0.000 0.208 291 L C 1.331 178.270 176.870 0.114 0.000 1.073 291 L CA 1.813 56.762 54.840 0.181 0.000 0.745 291 L CB -0.488 41.647 42.059 0.126 0.000 0.894 291 L HN 0.950 nan 8.230 nan 0.000 0.432 292 D N -1.129 119.347 120.400 0.127 0.000 2.346 292 D HA -0.017 4.853 4.640 0.384 0.000 0.260 292 D C 1.346 177.721 176.300 0.124 0.000 1.252 292 D CA 0.731 54.797 54.000 0.110 0.000 0.895 292 D CB 1.216 42.071 40.800 0.091 0.000 1.097 292 D HN 0.361 nan 8.370 nan 0.000 0.489 293 S N 2.668 118.442 115.700 0.123 0.000 2.474 293 S HA -0.141 4.559 4.470 0.384 0.000 0.235 293 S C 1.015 175.684 174.600 0.115 0.000 0.997 293 S CA 0.490 58.771 58.200 0.134 0.000 0.949 293 S CB 0.136 63.419 63.200 0.137 0.000 0.766 293 S HN 0.421 nan 8.310 nan 0.000 0.517 294 D N 1.498 121.955 120.400 0.095 0.000 2.347 294 D HA 0.063 4.933 4.640 0.384 0.000 0.215 294 D C 1.530 177.874 176.300 0.074 0.000 0.976 294 D CA 0.716 54.760 54.000 0.074 0.000 0.884 294 D CB 0.015 40.848 40.800 0.056 0.000 0.915 294 D HN 0.501 nan 8.370 nan 0.000 0.526 295 K N 0.305 120.756 120.400 0.086 0.000 2.358 295 K HA 0.152 4.703 4.320 0.384 0.000 0.200 295 K C 0.582 177.236 176.600 0.091 0.000 1.030 295 K CA -0.201 56.133 56.287 0.079 0.000 1.097 295 K CB 1.261 33.805 32.500 0.074 0.000 0.862 295 K HN 0.026 nan 8.250 nan 0.000 0.534 296 R N 1.323 121.892 120.500 0.115 0.000 2.543 296 R HA 0.193 4.763 4.340 0.384 0.000 0.277 296 R C 0.467 176.831 176.300 0.106 0.000 1.074 296 R CA -0.261 55.917 56.100 0.130 0.000 1.076 296 R CB 0.692 31.099 30.300 0.178 0.000 0.993 296 R HN 0.071 nan 8.270 nan 0.000 0.459 297 I N 2.156 122.785 120.570 0.097 0.000 2.815 297 I HA -0.100 4.300 4.170 0.384 0.000 0.291 297 I C 0.791 176.972 176.117 0.107 0.000 1.209 297 I CA 0.586 61.943 61.300 0.095 0.000 1.431 297 I CB 0.734 38.786 38.000 0.088 0.000 1.351 297 I HN 0.728 nan 8.210 nan 0.000 0.585 298 T N 3.835 118.452 114.554 0.105 0.000 2.874 298 T HA 0.442 5.022 4.350 0.384 0.000 0.281 298 T C 1.101 175.875 174.700 0.122 0.000 0.994 298 T CA -0.200 61.972 62.100 0.119 0.000 1.015 298 T CB 1.606 70.538 68.868 0.106 0.000 1.028 298 T HN 0.723 nan 8.240 nan 0.000 0.523 299 A N 1.525 124.432 122.820 0.145 0.000 1.873 299 A HA 0.076 4.626 4.320 0.384 0.000 0.218 299 A C 2.705 180.322 177.584 0.054 0.000 1.193 299 A CA 2.302 54.379 52.037 0.068 0.000 0.629 299 A CB -1.682 17.320 19.000 0.003 0.000 0.826 299 A HN 1.353 nan 8.150 nan 0.000 0.447 300 A N -1.002 121.864 122.820 0.078 0.000 1.917 300 A HA -0.276 4.274 4.320 0.384 0.000 0.219 300 A C 2.137 179.778 177.584 0.095 0.000 1.182 300 A CA 1.971 54.059 52.037 0.086 0.000 0.633 300 A CB -0.667 18.389 19.000 0.094 0.000 0.819 300 A HN 0.684 nan 8.150 nan 0.000 0.448 301 Q N -0.890 118.969 119.800 0.100 0.000 2.084 301 Q HA -0.081 4.489 4.340 0.384 0.000 0.202 301 Q C 2.408 178.494 176.000 0.142 0.000 0.978 301 Q CA 1.485 57.353 55.803 0.109 0.000 0.844 301 Q CB -0.381 28.420 28.738 0.106 0.000 0.898 301 Q HN 0.698 nan 8.270 nan 0.000 0.426 302 A N 0.523 123.434 122.820 0.152 0.000 1.969 302 A HA -0.124 4.426 4.320 0.384 0.000 0.218 302 A C 1.993 179.772 177.584 0.326 0.000 1.169 302 A CA 0.906 53.085 52.037 0.237 0.000 0.635 302 A CB -0.534 18.578 19.000 0.185 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.445 303 L N -1.033 120.272 121.223 0.137 0.000 2.201 303 L HA -0.150 4.420 4.340 0.384 0.000 0.212 303 L C 2.737 179.574 176.870 -0.056 0.000 1.105 303 L CA 0.953 55.843 54.840 0.083 0.000 0.775 303 L CB -0.278 41.824 42.059 0.072 0.000 0.913 303 L HN 0.432 nan 8.230 nan 0.000 0.440 304 A N -2.318 120.424 122.820 -0.130 0.000 2.251 304 A HA -0.058 4.493 4.320 0.384 0.000 0.209 304 A C 0.967 178.534 177.584 -0.028 0.000 1.187 304 A CA -0.099 51.735 52.037 -0.339 0.000 0.823 304 A CB -0.590 18.349 19.000 -0.100 0.000 0.846 304 A HN 0.310 nan 8.150 nan 0.000 0.486 305 H N 0.061 119.185 119.070 0.090 0.000 2.815 305 H HA 0.277 5.063 4.556 0.384 0.000 0.350 305 H C 1.377 176.749 175.328 0.073 0.000 1.080 305 H CA 0.505 56.613 56.048 0.100 0.000 1.433 305 H CB 1.154 30.999 29.762 0.139 0.000 1.432 305 H HN 0.160 nan 8.280 nan 0.000 0.592 306 A N 5.093 127.775 122.820 -0.230 0.000 2.125 306 A HA -0.228 4.322 4.320 0.384 0.000 0.219 306 A C 1.916 179.529 177.584 0.049 0.000 1.156 306 A CA 0.936 52.931 52.037 -0.072 0.000 0.671 306 A CB -0.784 18.129 19.000 -0.144 0.000 0.794 306 A HN 0.844 nan 8.150 nan 0.000 0.459 307 Y N -0.309 119.995 120.300 0.007 0.000 2.315 307 Y HA -0.173 4.607 4.550 0.383 0.000 0.288 307 Y C 0.980 176.671 175.900 -0.347 0.000 1.154 307 Y CA 1.230 59.181 58.100 -0.249 0.000 1.229 307 Y CB -0.382 37.769 38.460 -0.514 0.000 0.980 307 Y HN 0.350 nan 8.280 nan 0.000 0.540 308 F N -1.076 118.962 119.950 0.146 0.000 2.668 308 F HA 0.346 5.107 4.527 0.389 0.000 0.297 308 F C 1.972 177.780 175.800 0.013 0.000 1.124 308 F CA 0.087 58.135 58.000 0.079 0.000 1.353 308 F CB -0.420 38.738 39.000 0.264 0.000 0.992 308 F HN 0.047 nan 8.300 nan 0.000 0.524 309 A N 0.973 123.836 122.820 0.071 0.000 1.917 309 A HA -0.294 4.257 4.320 0.384 0.000 0.219 309 A C 2.317 179.854 177.584 -0.078 0.000 1.182 309 A CA 2.163 54.218 52.037 0.030 0.000 0.633 309 A CB -0.687 18.305 19.000 -0.014 0.000 0.819 309 A HN 0.615 nan 8.150 nan 0.000 0.448 310 Q N -2.532 117.111 119.800 -0.262 0.000 2.436 310 Q HA -0.082 4.488 4.340 0.384 0.000 0.209 310 Q C 1.218 176.868 176.000 -0.583 0.000 0.965 310 Q CA 1.554 57.069 55.803 -0.480 0.000 0.910 310 Q CB -0.359 27.960 28.738 -0.699 0.000 0.980 310 Q HN 0.819 nan 8.270 nan 0.000 0.491 311 Y N -0.807 119.403 120.300 -0.150 0.000 2.467 311 Y HA 0.186 4.967 4.550 0.385 0.000 0.259 311 Y C 0.853 176.477 175.900 -0.460 0.000 1.084 311 Y CA -0.720 57.143 58.100 -0.396 0.000 1.275 311 Y CB 0.386 38.421 38.460 -0.708 0.000 1.208 311 Y HN 0.223 nan 8.280 nan 0.000 0.511 312 H N 2.096 121.074 119.070 -0.154 0.000 3.004 312 H HA 0.002 4.788 4.556 0.382 0.000 0.316 312 H C -0.970 174.413 175.328 0.091 0.000 1.014 312 H CA 0.663 56.755 56.048 0.073 0.000 1.454 312 H CB 0.619 30.501 29.762 0.201 0.000 1.472 312 H HN 0.164 nan 8.280 nan 0.000 0.571 313 D N 7.819 128.093 120.400 -0.210 0.000 2.336 313 D HA 0.140 5.010 4.640 0.384 0.000 0.248 313 D C -1.963 174.183 176.300 -0.257 0.000 1.326 313 D CA -2.032 51.833 54.000 -0.225 0.000 0.973 313 D CB 1.579 42.359 40.800 -0.033 0.000 1.255 313 D HN 0.347 nan 8.370 nan 0.000 0.558 314 P HA -0.042 nan 4.420 nan 0.000 0.228 314 P C 0.313 177.598 177.300 -0.025 0.000 1.151 314 P CA 0.663 63.669 63.100 -0.157 0.000 0.770 314 P CB 0.586 32.239 31.700 -0.078 0.000 0.786 315 D N -0.665 119.715 120.400 -0.033 0.000 2.339 315 D HA -0.022 4.848 4.640 0.384 0.000 0.217 315 D C 0.386 176.696 176.300 0.016 0.000 1.050 315 D CA 0.699 54.700 54.000 0.003 0.000 0.856 315 D CB 0.023 40.821 40.800 -0.002 0.000 0.922 315 D HN 0.174 nan 8.370 nan 0.000 0.518 316 D N 0.748 121.161 120.400 0.022 0.000 2.957 316 D HA 0.087 4.958 4.640 0.384 0.000 0.352 316 D C -0.720 175.620 176.300 0.067 0.000 1.352 316 D CA -0.174 53.847 54.000 0.035 0.000 0.831 316 D CB -0.040 40.779 40.800 0.031 0.000 1.147 316 D HN -0.108 nan 8.370 nan 0.000 0.467 317 E N 1.595 121.846 120.200 0.086 0.000 3.303 317 E HA 0.235 4.815 4.350 0.384 0.000 0.215 317 E C -2.270 174.420 176.600 0.150 0.000 1.181 317 E CA -1.579 54.895 56.400 0.124 0.000 0.998 317 E CB 1.441 31.227 29.700 0.143 0.000 1.312 317 E HN 0.258 nan 8.360 nan 0.000 0.412 318 P HA 0.100 nan 4.420 nan 0.000 0.273 318 P C -0.343 177.170 177.300 0.355 0.000 1.250 318 P CA -0.300 62.930 63.100 0.218 0.000 0.793 318 P CB 1.251 33.054 31.700 0.173 0.000 1.011 319 V N -0.204 119.893 119.914 0.305 0.000 2.962 319 V HA 0.632 4.982 4.120 0.384 0.000 0.313 319 V C -0.181 175.970 176.094 0.095 0.000 1.099 319 V CA -0.893 61.513 62.300 0.177 0.000 0.971 319 V CB 2.053 33.933 31.823 0.095 0.000 1.028 319 V HN 0.856 nan 8.190 nan 0.000 0.430 320 A N 2.459 125.119 122.820 -0.266 0.000 2.282 320 A HA 0.654 5.204 4.320 0.384 0.000 0.319 320 A C -0.494 177.039 177.584 -0.086 0.000 1.121 320 A CA -0.559 51.272 52.037 -0.343 0.000 0.836 320 A CB 0.344 18.818 19.000 -0.878 0.000 1.146 320 A HN 0.832 nan 8.150 nan 0.000 0.494 321 D N 1.814 122.221 120.400 0.010 0.000 2.488 321 D HA 0.305 5.175 4.640 0.384 0.000 0.238 321 D C -2.183 174.143 176.300 0.045 0.000 1.138 321 D CA -0.028 54.004 54.000 0.054 0.000 0.873 321 D CB -0.013 40.859 40.800 0.120 0.000 1.183 321 D HN 0.204 nan 8.370 nan 0.000 0.458 322 P HA -0.035 nan 4.420 nan 0.000 0.266 322 P C -0.943 176.410 177.300 0.088 0.000 1.193 322 P CA 0.168 63.297 63.100 0.049 0.000 0.770 322 P CB 0.194 31.912 31.700 0.030 0.000 0.836 323 Y N 1.962 122.232 120.300 -0.050 0.000 2.334 323 Y HA 0.235 4.960 4.550 0.290 0.000 0.336 323 Y C 0.178 176.037 175.900 -0.067 0.000 0.960 323 Y CA -0.987 57.061 58.100 -0.087 0.000 1.164 323 Y CB 0.793 39.188 38.460 -0.108 0.000 1.155 323 Y HN 0.248 nan 8.280 nan 0.000 0.478 324 D N 5.164 125.223 120.400 -0.568 0.000 2.482 324 D HA -0.021 4.850 4.640 0.384 0.000 0.244 324 D C 0.703 176.710 176.300 -0.488 0.000 1.242 324 D CA 0.709 54.466 54.000 -0.406 0.000 1.097 324 D CB 0.451 41.075 40.800 -0.292 0.000 1.109 324 D HN 0.836 nan 8.370 nan 0.000 0.510 325 Q N 0.561 120.236 119.800 -0.209 0.000 2.439 325 Q HA -0.139 4.431 4.340 0.384 0.000 0.211 325 Q C 1.977 177.991 176.000 0.023 0.000 0.978 325 Q CA 1.039 56.836 55.803 -0.010 0.000 0.897 325 Q CB 0.180 28.991 28.738 0.121 0.000 0.956 325 Q HN 0.514 nan 8.270 nan 0.000 0.483 326 S N -0.176 115.520 115.700 -0.007 0.000 2.428 326 S HA -0.086 4.614 4.470 0.384 0.000 0.230 326 S C 1.806 176.455 174.600 0.082 0.000 1.014 326 S CA 0.543 58.765 58.200 0.038 0.000 0.957 326 S CB -0.276 62.935 63.200 0.017 0.000 0.784 326 S HN 0.341 nan 8.310 nan 0.000 0.499 327 L N 2.032 123.303 121.223 0.079 0.000 2.131 327 L HA -0.072 4.498 4.340 0.384 0.000 0.210 327 L C 2.942 180.047 176.870 0.392 0.000 1.092 327 L CA 1.732 56.676 54.840 0.174 0.000 0.759 327 L CB -0.624 41.543 42.059 0.180 0.000 0.903 327 L HN 0.610 nan 8.230 nan 0.000 0.435 328 E N -0.258 120.190 120.200 0.413 0.000 2.442 328 E HA -0.084 4.496 4.350 0.384 0.000 0.195 328 E C 1.327 178.146 176.600 0.366 0.000 1.030 328 E CA 0.884 57.593 56.400 0.515 0.000 0.869 328 E CB 0.014 29.933 29.700 0.364 0.000 0.857 328 E HN 0.422 nan 8.360 nan 0.000 0.505 329 S N 0.514 116.380 115.700 0.277 0.000 2.602 329 S HA 0.276 4.977 4.470 0.384 0.000 0.246 329 S C 0.338 175.079 174.600 0.235 0.000 1.009 329 S CA -0.828 57.500 58.200 0.212 0.000 1.052 329 S CB -0.058 63.222 63.200 0.132 0.000 0.778 329 S HN 0.067 nan 8.310 nan 0.000 0.455 330 R N 0.653 121.370 120.500 0.360 0.000 2.541 330 R HA 0.454 5.025 4.340 0.384 0.000 0.263 330 R C -1.142 175.337 176.300 0.298 0.000 1.112 330 R CA -0.625 55.604 56.100 0.214 0.000 1.170 330 R CB 0.274 30.568 30.300 -0.009 0.000 1.167 330 R HN 0.200 nan 8.270 nan 0.000 0.582 331 D N 1.577 122.049 120.400 0.121 0.000 2.464 331 D HA 0.311 5.182 4.640 0.384 0.000 0.243 331 D C -0.799 175.502 176.300 0.002 0.000 1.104 331 D CA -0.095 53.989 54.000 0.140 0.000 0.883 331 D CB 0.683 41.535 40.800 0.086 0.000 1.050 331 D HN 0.162 nan 8.370 nan 0.000 0.524 332 L N 0.822 122.022 121.223 -0.039 0.000 2.301 332 L HA 0.546 5.117 4.340 0.384 0.000 0.264 332 L C 0.248 177.039 176.870 -0.132 0.000 1.016 332 L CA -1.219 53.407 54.840 -0.357 0.000 0.821 332 L CB 1.578 42.965 42.059 -1.121 0.000 1.346 332 L HN -0.007 nan 8.230 nan 0.000 0.429 333 L N 1.174 122.312 121.223 -0.141 0.000 2.464 333 L HA 0.151 4.721 4.340 0.384 0.000 0.264 333 L C 1.439 178.350 176.870 0.069 0.000 1.199 333 L CA -0.087 54.744 54.840 -0.016 0.000 0.818 333 L CB 0.680 42.711 42.059 -0.047 0.000 1.102 333 L HN 0.603 nan 8.230 nan 0.000 0.473 334 I N 0.648 121.304 120.570 0.144 0.000 2.151 334 I HA -0.308 4.092 4.170 0.384 0.000 0.243 334 I C 1.725 177.919 176.117 0.128 0.000 1.080 334 I CA 1.433 62.857 61.300 0.208 0.000 1.339 334 I CB -0.143 37.939 38.000 0.137 0.000 1.039 334 I HN 0.747 nan 8.210 nan 0.000 0.409 335 D N 0.350 120.767 120.400 0.029 0.000 2.219 335 D HA -0.142 4.728 4.640 0.384 0.000 0.205 335 D C 2.075 178.347 176.300 -0.045 0.000 0.970 335 D CA 0.942 54.927 54.000 -0.026 0.000 0.851 335 D CB -0.073 40.703 40.800 -0.041 0.000 0.943 335 D HN 0.450 nan 8.370 nan 0.000 0.488 336 E N -0.354 119.794 120.200 -0.086 0.000 2.028 336 E HA -0.137 4.443 4.350 0.384 0.000 0.191 336 E C 2.136 178.647 176.600 -0.148 0.000 0.988 336 E CA 0.698 56.989 56.400 -0.182 0.000 0.799 336 E CB -0.204 29.299 29.700 -0.328 0.000 0.755 336 E HN 0.376 nan 8.360 nan 0.000 0.447 337 W N 1.750 123.014 121.300 -0.059 0.000 2.321 337 W HA -0.198 4.687 4.660 0.375 0.000 0.306 337 W C 2.504 179.051 176.519 0.046 0.000 1.217 337 W CA 0.888 58.211 57.345 -0.037 0.000 1.257 337 W CB -0.021 29.472 29.460 0.055 0.000 1.145 337 W HN 0.040 nan 8.180 nan 0.000 0.509 338 K N 0.108 120.615 120.400 0.179 0.000 2.057 338 K HA -0.217 4.333 4.320 0.384 0.000 0.207 338 K C 2.307 178.929 176.600 0.037 0.000 1.049 338 K CA 1.754 57.917 56.287 -0.208 0.000 0.931 338 K CB -0.502 31.701 32.500 -0.496 0.000 0.714 338 K HN 0.013 nan 8.250 nan 0.000 0.440 339 S N 0.572 116.299 115.700 0.045 0.000 2.368 339 S HA -0.042 4.658 4.470 0.384 0.000 0.224 339 S C 1.960 176.661 174.600 0.169 0.000 1.029 339 S CA 0.784 59.032 58.200 0.079 0.000 0.988 339 S CB -0.184 63.019 63.200 0.006 0.000 0.838 339 S HN 0.340 nan 8.310 nan 0.000 0.462 340 L N 0.789 122.104 121.223 0.154 0.000 2.046 340 L HA -0.093 4.477 4.340 0.384 0.000 0.208 340 L C 2.745 179.880 176.870 0.442 0.000 1.077 340 L CA 1.587 56.563 54.840 0.226 0.000 0.747 340 L CB -1.002 41.078 42.059 0.036 0.000 0.896 340 L HN 0.340 nan 8.230 nan 0.000 0.432 341 T N -1.549 113.332 114.554 0.546 0.000 2.777 341 T HA -0.229 4.351 4.350 0.384 0.000 0.266 341 T C 1.696 176.657 174.700 0.435 0.000 1.040 341 T CA 1.157 63.635 62.100 0.630 0.000 1.141 341 T CB -0.386 68.975 68.868 0.821 0.000 0.868 341 T HN 0.228 nan 8.240 nan 0.000 0.444 342 Y N 2.643 123.043 120.300 0.167 0.000 2.081 342 Y HA -0.244 4.538 4.550 0.386 0.000 0.280 342 Y C 2.048 177.883 175.900 -0.108 0.000 1.163 342 Y CA 1.714 59.634 58.100 -0.299 0.000 1.135 342 Y CB -0.540 37.672 38.460 -0.413 0.000 0.970 342 Y HN 0.179 nan 8.280 nan 0.000 0.498 343 D N -0.169 120.270 120.400 0.065 0.000 2.182 343 D HA -0.168 4.702 4.640 0.384 0.000 0.201 343 D C 2.000 178.315 176.300 0.025 0.000 0.986 343 D CA 1.465 55.476 54.000 0.018 0.000 0.847 343 D CB -0.249 40.614 40.800 0.105 0.000 0.942 343 D HN 0.487 nan 8.370 nan 0.000 0.467 344 E N 0.401 120.669 120.200 0.113 0.000 2.106 344 E HA -0.077 4.503 4.350 0.384 0.000 0.192 344 E C 2.449 179.102 176.600 0.088 0.000 0.984 344 E CA 0.272 56.751 56.400 0.132 0.000 0.806 344 E CB -0.167 29.641 29.700 0.179 0.000 0.750 344 E HN 0.199 nan 8.360 nan 0.000 0.458 345 V N 1.898 121.814 119.914 0.002 0.000 2.295 345 V HA -0.241 4.110 4.120 0.384 0.000 0.246 345 V C 2.371 178.434 176.094 -0.050 0.000 1.049 345 V CA 1.258 63.534 62.300 -0.041 0.000 1.024 345 V CB -0.398 31.341 31.823 -0.141 0.000 0.648 345 V HN 0.190 nan 8.190 nan 0.000 0.447 346 I N 1.364 121.814 120.570 -0.201 0.000 2.252 346 I HA -0.148 4.252 4.170 0.384 0.000 0.245 346 I C 2.557 178.669 176.117 -0.009 0.000 1.102 346 I CA 2.134 63.347 61.300 -0.145 0.000 1.385 346 I CB -1.496 36.358 38.000 -0.243 0.000 1.064 346 I HN 0.529 nan 8.210 nan 0.000 0.414 347 S N 0.143 115.855 115.700 0.020 0.000 2.603 347 S HA -0.082 4.618 4.470 0.384 0.000 0.229 347 S C 0.725 175.369 174.600 0.073 0.000 0.972 347 S CA -0.270 57.956 58.200 0.043 0.000 0.935 347 S CB -1.058 62.172 63.200 0.050 0.000 0.769 347 S HN 0.257 nan 8.310 nan 0.000 0.536 348 F N 2.788 122.734 119.950 -0.006 0.000 2.467 348 F HA 0.478 5.223 4.527 0.365 0.000 0.362 348 F C -0.416 175.393 175.800 0.014 0.000 1.090 348 F CA -0.786 57.221 58.000 0.010 0.000 1.202 348 F CB 0.772 39.791 39.000 0.032 0.000 1.113 348 F HN -0.118 nan 8.300 nan 0.000 0.541 349 V N 8.648 128.061 119.914 -0.835 0.000 2.384 349 V HA 0.343 4.693 4.120 0.384 0.000 0.287 349 V C -1.934 173.466 176.094 -1.157 0.000 1.020 349 V CA -1.781 60.101 62.300 -0.697 0.000 0.850 349 V CB 1.175 32.781 31.823 -0.361 0.000 0.987 349 V HN 0.669 nan 8.190 nan 0.000 0.436 350 P HA 0.252 nan 4.420 nan 0.000 0.269 350 P C -2.563 174.629 177.300 -0.181 0.000 1.215 350 P CA -1.084 61.851 63.100 -0.276 0.000 0.780 350 P CB -0.135 31.619 31.700 0.091 0.000 0.898 351 P HA 0.251 nan 4.420 nan 0.000 0.276 351 P C -2.337 174.944 177.300 -0.032 0.000 1.244 351 P CA -1.700 61.373 63.100 -0.046 0.000 0.801 351 P CB -1.116 30.588 31.700 0.007 0.000 1.006 352 P HA 0.084 nan 4.420 nan 0.000 0.260 352 P C -1.405 175.880 177.300 -0.026 0.000 1.172 352 P CA 0.618 63.698 63.100 -0.033 0.000 0.760 352 P CB 0.414 32.093 31.700 -0.035 0.000 0.773 353 L N 0.000 121.209 121.223 -0.023 0.000 2.949 353 L HA 0.000 4.570 4.340 0.384 0.000 0.249 353 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 353 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502