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 2dg0_1_C DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.016 176.000 0.027 0.000 1.003 6 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 6 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 7 D N 1.751 122.168 120.400 0.029 0.000 2.638 7 D HA 0.380 5.020 4.640 0.001 0.000 0.245 7 D C -0.540 175.773 176.300 0.022 0.000 1.176 7 D CA -0.160 53.856 54.000 0.027 0.000 0.996 7 D CB 0.064 40.885 40.800 0.036 0.000 1.012 7 D HN 0.179 nan 8.370 nan 0.000 0.515 8 L N 2.326 123.553 121.223 0.006 0.000 2.475 8 L HA 0.387 4.728 4.340 0.001 0.000 0.253 8 L C -1.715 175.141 176.870 -0.024 0.000 1.198 8 L CA -1.678 53.160 54.840 -0.003 0.000 0.814 8 L CB -0.649 41.397 42.059 -0.021 0.000 1.134 8 L HN 0.126 nan 8.230 nan 0.000 0.478 9 P HA 0.100 nan 4.420 nan 0.000 0.266 9 P C -0.791 176.428 177.300 -0.135 0.000 1.195 9 P CA -0.001 63.071 63.100 -0.047 0.000 0.768 9 P CB 0.451 32.127 31.700 -0.039 0.000 0.838 10 T N 2.447 116.880 114.554 -0.202 0.000 2.900 10 T HA 0.478 4.828 4.350 0.001 0.000 0.295 10 T C -0.135 174.151 174.700 -0.690 0.000 1.044 10 T CA -0.562 61.243 62.100 -0.491 0.000 0.995 10 T CB 1.022 69.470 68.868 -0.700 0.000 1.072 10 T HN 0.186 nan 8.240 nan 0.000 0.473 11 L N 2.791 123.505 121.223 -0.848 0.000 2.275 11 L HA 0.584 4.924 4.340 0.001 0.000 0.288 11 L C -1.012 175.206 176.870 -1.087 0.000 1.046 11 L CA -0.592 53.661 54.840 -0.977 0.000 0.805 11 L CB 0.466 41.632 42.059 -1.487 0.000 1.193 11 L HN 0.541 nan 8.230 nan 0.000 0.426 12 F N 1.046 120.799 119.950 -0.329 0.000 2.523 12 F HA 0.337 4.864 4.527 0.001 0.000 0.329 12 F C -0.029 175.827 175.800 0.093 0.000 1.061 12 F CA -0.585 57.346 58.000 -0.115 0.000 0.967 12 F CB 1.000 39.985 39.000 -0.025 0.000 1.218 12 F HN 0.203 nan 8.300 nan 0.000 0.480 13 Y N 1.336 121.908 120.300 0.453 0.000 2.724 13 Y HA 0.244 4.794 4.550 0.000 0.000 0.354 13 Y C 0.489 176.508 175.900 0.198 0.000 1.270 13 Y CA -0.498 57.783 58.100 0.303 0.000 1.902 13 Y CB -0.388 38.189 38.460 0.195 0.000 1.981 13 Y HN 0.450 nan 8.280 nan 0.000 0.428 14 S N -0.688 115.201 115.700 0.316 0.000 2.607 14 S HA 0.858 5.328 4.470 0.001 0.000 0.303 14 S C 0.650 175.334 174.600 0.141 0.000 1.086 14 S CA -0.344 57.967 58.200 0.185 0.000 0.995 14 S CB 1.834 65.114 63.200 0.132 0.000 1.084 14 S HN 0.799 nan 8.310 nan 0.000 0.507 15 G N 2.442 111.295 108.800 0.087 0.000 2.614 15 G HA2 -0.319 3.641 3.960 0.001 0.000 0.303 15 G HA3 -0.319 3.641 3.960 0.001 0.000 0.303 15 G C 0.603 175.538 174.900 0.057 0.000 1.270 15 G CA 0.516 45.653 45.100 0.061 0.000 0.988 15 G HN 0.748 nan 8.290 nan 0.000 0.551 16 K N 0.549 120.977 120.400 0.047 0.000 2.360 16 K HA 0.035 4.355 4.320 0.001 0.000 0.201 16 K C 2.790 179.409 176.600 0.032 0.000 1.046 16 K CA 1.324 57.628 56.287 0.028 0.000 0.945 16 K CB -0.428 32.087 32.500 0.026 0.000 0.750 16 K HN 0.333 nan 8.250 nan 0.000 0.464 17 S N 1.042 116.790 115.700 0.079 0.000 2.515 17 S HA -0.048 4.422 4.470 0.001 0.000 0.231 17 S C 1.451 176.121 174.600 0.116 0.000 0.987 17 S CA 0.510 58.765 58.200 0.092 0.000 0.936 17 S CB -0.123 63.217 63.200 0.234 0.000 0.766 17 S HN 0.429 nan 8.310 nan 0.000 0.528 18 N N 0.774 119.542 118.700 0.113 0.000 2.236 18 N HA 0.092 4.832 4.740 0.001 0.000 0.196 18 N C 0.216 175.706 175.510 -0.034 0.000 1.114 18 N CA -0.123 52.970 53.050 0.072 0.000 0.859 18 N CB 0.296 38.837 38.487 0.090 0.000 0.982 18 N HN 0.175 nan 8.380 nan 0.000 0.493 19 S N -0.540 115.134 115.700 -0.043 0.000 2.601 19 S HA 0.418 4.888 4.470 0.001 0.000 0.271 19 S C 1.185 175.701 174.600 -0.141 0.000 1.305 19 S CA -0.257 57.889 58.200 -0.090 0.000 1.022 19 S CB 1.613 64.760 63.200 -0.089 0.000 0.940 19 S HN 0.289 nan 8.310 nan 0.000 0.525 20 A N 3.007 125.728 122.820 -0.165 0.000 1.929 20 A HA 0.136 4.456 4.320 0.001 0.000 0.216 20 A C 1.012 178.363 177.584 -0.389 0.000 1.176 20 A CA 1.399 53.320 52.037 -0.194 0.000 0.628 20 A CB -0.446 18.467 19.000 -0.145 0.000 0.816 20 A HN 1.527 nan 8.150 nan 0.000 0.444 21 V N -2.616 116.983 119.914 -0.526 0.000 2.502 21 V HA 0.335 4.456 4.120 0.001 0.000 0.261 21 V C -3.013 172.682 176.094 -0.664 0.000 0.996 21 V CA -2.093 59.526 62.300 -1.135 0.000 1.095 21 V CB 0.468 31.837 31.823 -0.757 0.000 1.325 21 V HN 0.253 nan 8.190 nan 0.000 0.574 22 P HA 0.323 nan 4.420 nan 0.000 0.267 22 P C -0.263 177.082 177.300 0.075 0.000 1.205 22 P CA 0.286 63.333 63.100 -0.088 0.000 0.765 22 P CB 1.586 33.269 31.700 -0.028 0.000 0.828 23 I N 5.501 126.110 120.570 0.064 0.000 2.306 23 I HA 0.438 4.608 4.170 0.001 0.000 0.288 23 I C 0.614 176.782 176.117 0.086 0.000 1.036 23 I CA -0.290 61.075 61.300 0.107 0.000 1.221 23 I CB 0.373 38.416 38.000 0.071 0.000 1.385 23 I HN 0.345 nan 8.210 nan 0.000 0.472 24 I N 3.723 124.358 120.570 0.108 0.000 2.882 24 I HA 0.344 4.514 4.170 0.001 0.000 0.298 24 I C -0.876 175.298 176.117 0.094 0.000 1.462 24 I CA -0.135 61.213 61.300 0.081 0.000 1.000 24 I CB 2.373 40.411 38.000 0.064 0.000 1.340 24 I HN 0.344 nan 8.210 nan 0.000 0.462 25 S N 3.345 119.088 115.700 0.072 0.000 2.654 25 S HA 0.315 4.785 4.470 0.001 0.000 0.283 25 S C 0.709 175.352 174.600 0.073 0.000 1.180 25 S CA -0.654 57.592 58.200 0.077 0.000 1.021 25 S CB 1.745 64.978 63.200 0.055 0.000 1.018 25 S HN 0.692 nan 8.310 nan 0.000 0.532 26 E N 1.378 121.633 120.200 0.092 0.000 2.097 26 E HA -0.176 4.174 4.350 0.001 0.000 0.196 26 E C 1.979 178.606 176.600 0.045 0.000 1.000 26 E CA 1.619 58.065 56.400 0.076 0.000 0.804 26 E CB -0.216 29.552 29.700 0.113 0.000 0.740 26 E HN 0.714 nan 8.360 nan 0.000 0.454 27 S N 0.666 116.393 115.700 0.044 0.000 2.469 27 S HA -0.136 4.334 4.470 0.001 0.000 0.238 27 S C 1.450 176.065 174.600 0.025 0.000 0.998 27 S CA 1.023 59.241 58.200 0.031 0.000 0.957 27 S CB -0.045 63.172 63.200 0.029 0.000 0.764 27 S HN 0.173 nan 8.310 nan 0.000 0.514 28 E N 0.387 120.604 120.200 0.028 0.000 2.498 28 E HA 0.392 4.743 4.350 0.001 0.000 0.203 28 E C -0.125 176.489 176.600 0.023 0.000 1.013 28 E CA -0.273 56.142 56.400 0.025 0.000 0.927 28 E CB 0.183 29.900 29.700 0.028 0.000 1.012 28 E HN 0.497 nan 8.360 nan 0.000 0.482 29 L N 1.909 123.142 121.223 0.016 0.000 2.483 29 L HA 0.010 4.350 4.340 0.001 0.000 0.276 29 L C 0.805 177.684 176.870 0.015 0.000 1.213 29 L CA 0.019 54.863 54.840 0.007 0.000 0.843 29 L CB 0.349 42.393 42.059 -0.025 0.000 1.107 29 L HN 0.199 nan 8.230 nan 0.000 0.487 30 Q N 2.155 121.975 119.800 0.033 0.000 2.247 30 Q HA 0.043 4.383 4.340 0.001 0.000 0.288 30 Q C -1.031 174.973 176.000 0.007 0.000 1.079 30 Q CA 0.301 56.128 55.803 0.040 0.000 0.932 30 Q CB 0.479 29.266 28.738 0.082 0.000 1.133 30 Q HN 0.602 nan 8.270 nan 0.000 0.377 31 T N 5.893 120.446 114.554 -0.001 0.000 2.863 31 T HA 0.679 5.030 4.350 0.001 0.000 0.285 31 T C -0.380 174.304 174.700 -0.026 0.000 1.009 31 T CA -0.664 61.424 62.100 -0.020 0.000 0.989 31 T CB 0.854 69.715 68.868 -0.012 0.000 1.004 31 T HN 0.659 nan 8.240 nan 0.000 0.455 32 I N -1.392 119.151 120.570 -0.045 0.000 2.969 32 I HA 0.746 4.916 4.170 0.001 0.000 0.307 32 I C -0.950 175.140 176.117 -0.045 0.000 1.149 32 I CA -0.987 60.286 61.300 -0.044 0.000 1.008 32 I CB 2.582 40.539 38.000 -0.072 0.000 1.232 32 I HN 0.362 nan 8.210 nan 0.000 0.435 33 T N 3.158 117.692 114.554 -0.033 0.000 2.770 33 T HA 0.652 5.002 4.350 0.001 0.000 0.283 33 T C 0.222 174.909 174.700 -0.022 0.000 0.988 33 T CA -0.346 61.734 62.100 -0.034 0.000 0.957 33 T CB 1.314 70.171 68.868 -0.019 0.000 0.930 33 T HN 0.827 nan 8.240 nan 0.000 0.443 34 A N 3.734 126.532 122.820 -0.036 0.000 2.466 34 A HA 0.372 4.692 4.320 0.001 0.000 0.238 34 A C 0.336 177.997 177.584 0.128 0.000 1.074 34 A CA -0.188 51.862 52.037 0.022 0.000 0.774 34 A CB 0.212 19.217 19.000 0.009 0.000 1.015 34 A HN 0.831 nan 8.150 nan 0.000 0.498 35 E N 1.048 121.351 120.200 0.171 0.000 2.212 35 E HA 0.394 4.745 4.350 0.001 0.000 0.270 35 E C -2.597 174.150 176.600 0.245 0.000 0.956 35 E CA -2.012 54.505 56.400 0.196 0.000 0.825 35 E CB 1.180 30.948 29.700 0.112 0.000 1.167 35 E HN 0.397 nan 8.360 nan 0.000 0.400 36 P HA -0.088 nan 4.420 nan 0.000 0.265 36 P C -0.797 176.523 177.300 0.033 0.000 1.193 36 P CA 0.341 63.376 63.100 -0.108 0.000 0.765 36 P CB 0.423 32.062 31.700 -0.102 0.000 0.823 37 W N 5.199 126.361 121.300 -0.230 0.000 3.298 37 W HA 0.364 5.024 4.660 0.000 0.000 0.239 37 W C -0.972 175.464 176.519 -0.137 0.000 1.082 37 W CA 0.459 57.724 57.345 -0.133 0.000 1.711 37 W CB 0.718 30.124 29.460 -0.091 0.000 0.944 37 W HN 0.118 nan 8.180 nan 0.000 0.712 38 L N 2.508 123.638 121.223 -0.155 0.000 2.710 38 L HA 0.258 4.598 4.340 0.001 0.000 0.262 38 L C -1.146 175.596 176.870 -0.215 0.000 0.940 38 L CA -0.255 54.394 54.840 -0.319 0.000 0.944 38 L CB 1.438 43.171 42.059 -0.543 0.000 1.348 38 L HN -0.003 nan 8.230 nan 0.000 0.425 39 E N 4.354 124.429 120.200 -0.210 0.000 2.259 39 E HA 0.174 4.524 4.350 0.001 0.000 0.281 39 E C 0.510 177.007 176.600 -0.173 0.000 1.037 39 E CA -0.543 55.751 56.400 -0.176 0.000 0.854 39 E CB 0.997 30.611 29.700 -0.142 0.000 1.051 39 E HN 0.593 nan 8.360 nan 0.000 0.409 40 I N 2.259 122.717 120.570 -0.188 0.000 2.852 40 I HA 0.010 4.180 4.170 0.001 0.000 0.264 40 I C 0.947 176.963 176.117 -0.167 0.000 1.179 40 I CA 0.716 61.868 61.300 -0.247 0.000 1.480 40 I CB -0.336 37.418 38.000 -0.409 0.000 1.111 40 I HN 0.373 nan 8.210 nan 0.000 0.441 41 S N -0.332 115.300 115.700 -0.112 0.000 2.586 41 S HA 0.247 4.717 4.470 0.001 0.000 0.277 41 S C 0.291 174.872 174.600 -0.033 0.000 1.131 41 S CA -0.634 57.536 58.200 -0.050 0.000 0.848 41 S CB 1.127 64.317 63.200 -0.017 0.000 1.091 41 S HN -0.020 nan 8.310 nan 0.000 0.453 42 K N 1.532 121.924 120.400 -0.014 0.000 2.365 42 K HA 0.138 4.459 4.320 0.001 0.000 0.197 42 K C 0.702 177.310 176.600 0.013 0.000 1.042 42 K CA 0.343 56.627 56.287 -0.006 0.000 0.987 42 K CB -0.243 32.255 32.500 -0.003 0.000 0.779 42 K HN 0.439 nan 8.250 nan 0.000 0.484 43 K N 0.969 121.382 120.400 0.022 0.000 2.154 43 K HA 0.201 4.521 4.320 0.001 0.000 0.264 43 K C -0.048 176.580 176.600 0.047 0.000 1.008 43 K CA -0.188 56.124 56.287 0.042 0.000 0.937 43 K CB 0.940 33.471 32.500 0.053 0.000 1.002 43 K HN 0.049 nan 8.250 nan 0.000 0.469 44 G N 3.867 112.708 108.800 0.069 0.000 2.394 44 G HA2 0.356 4.316 3.960 0.001 0.000 0.298 44 G HA3 0.356 4.316 3.960 0.001 0.000 0.298 44 G C -0.631 174.326 174.900 0.095 0.000 1.087 44 G CA -0.412 44.737 45.100 0.081 0.000 1.035 44 G HN 0.406 nan 8.290 nan 0.000 0.420 45 L N 1.617 122.873 121.223 0.054 0.000 2.346 45 L HA 0.351 4.691 4.340 0.001 0.000 0.276 45 L C 0.171 177.014 176.870 -0.045 0.000 1.006 45 L CA -1.077 53.783 54.840 0.033 0.000 0.817 45 L CB 2.490 44.569 42.059 0.033 0.000 1.272 45 L HN 0.405 nan 8.230 nan 0.000 0.421 46 Q N 3.117 122.805 119.800 -0.187 0.000 2.837 46 Q HA 0.285 4.626 4.340 0.001 0.000 0.235 46 Q C -0.729 175.158 176.000 -0.189 0.000 1.348 46 Q CA 0.056 55.669 55.803 -0.316 0.000 0.990 46 Q CB -0.293 27.874 28.738 -0.953 0.000 1.570 46 Q HN 0.436 nan 8.270 nan 0.000 0.575 47 L N 2.105 123.274 121.223 -0.089 0.000 2.514 47 L HA 0.169 4.510 4.340 0.001 0.000 0.280 47 L C 0.644 177.493 176.870 -0.035 0.000 1.223 47 L CA 0.609 55.410 54.840 -0.065 0.000 0.864 47 L CB 0.271 42.290 42.059 -0.067 0.000 1.118 47 L HN 0.546 nan 8.230 nan 0.000 0.494 48 E N 0.547 120.727 120.200 -0.035 0.000 2.432 48 E HA 0.241 4.591 4.350 0.001 0.000 0.279 48 E C -0.224 176.318 176.600 -0.096 0.000 1.099 48 E CA 0.104 56.496 56.400 -0.013 0.000 0.859 48 E CB 1.776 31.466 29.700 -0.018 0.000 1.402 48 E HN 0.644 nan 8.360 nan 0.000 0.451 49 G N 1.532 110.218 108.800 -0.190 0.000 2.338 49 G HA2 -0.261 3.699 3.960 0.001 0.000 0.296 49 G HA3 -0.261 3.699 3.960 0.001 0.000 0.296 49 G C 0.141 174.781 174.900 -0.433 0.000 1.040 49 G CA 0.831 45.713 45.100 -0.364 0.000 1.004 49 G HN 0.191 nan 8.290 nan 0.000 0.509 50 L N -0.003 120.817 121.223 -0.672 0.000 2.485 50 L HA 0.356 4.697 4.340 0.001 0.000 0.275 50 L C 0.862 177.596 176.870 -0.225 0.000 1.207 50 L CA 0.067 54.694 54.840 -0.355 0.000 0.855 50 L CB 0.673 42.594 42.059 -0.230 0.000 1.114 50 L HN 0.456 nan 8.230 nan 0.000 0.485 51 N N 1.813 120.430 118.700 -0.140 0.000 2.827 51 N HA 0.272 5.012 4.740 0.001 0.000 0.248 51 N C -1.669 173.879 175.510 0.063 0.000 1.074 51 N CA -0.546 52.541 53.050 0.063 0.000 1.042 51 N CB 1.200 39.737 38.487 0.084 0.000 1.684 51 N HN 0.184 nan 8.380 nan 0.000 0.542 52 F N 1.455 121.563 119.950 0.263 0.000 2.397 52 F HA 0.278 4.806 4.527 0.000 0.000 0.331 52 F C 0.992 176.949 175.800 0.262 0.000 1.090 52 F CA -0.391 57.793 58.000 0.306 0.000 1.065 52 F CB 0.885 40.081 39.000 0.326 0.000 1.184 52 F HN 0.441 nan 8.300 nan 0.000 0.499 53 D N 0.599 121.284 120.400 0.475 0.000 2.451 53 D HA 0.186 4.827 4.640 0.001 0.000 0.259 53 D C 1.155 177.583 176.300 0.214 0.000 1.201 53 D CA -0.651 53.511 54.000 0.268 0.000 1.028 53 D CB 0.462 41.487 40.800 0.375 0.000 1.095 53 D HN 0.514 nan 8.370 nan 0.000 0.539 54 R N -1.163 119.381 120.500 0.074 0.000 2.159 54 R HA -0.128 4.212 4.340 0.001 0.000 0.237 54 R C 1.152 177.578 176.300 0.209 0.000 1.131 54 R CA 1.085 57.258 56.100 0.121 0.000 0.982 54 R CB 0.031 30.350 30.300 0.033 0.000 0.868 54 R HN 0.409 nan 8.270 nan 0.000 0.453 55 Q N -0.779 119.139 119.800 0.196 0.000 2.365 55 Q HA 0.106 4.446 4.340 0.001 0.000 0.203 55 Q C 0.913 177.034 176.000 0.203 0.000 0.929 55 Q CA 0.823 56.731 55.803 0.174 0.000 0.948 55 Q CB 0.897 29.724 28.738 0.148 0.000 1.043 55 Q HN 0.579 nan 8.270 nan 0.000 0.505 56 G N 0.912 109.885 108.800 0.287 0.000 2.143 56 G HA2 -0.226 3.735 3.960 0.001 0.000 0.248 56 G HA3 -0.226 3.735 3.960 0.001 0.000 0.248 56 G C -0.006 175.141 174.900 0.411 0.000 0.991 56 G CA -0.031 45.256 45.100 0.312 0.000 0.689 56 G HN 0.220 nan 8.290 nan 0.000 0.522 57 Q N -0.190 119.817 119.800 0.344 0.000 2.235 57 Q HA 0.509 4.849 4.340 0.001 0.000 0.250 57 Q C 0.331 176.396 176.000 0.109 0.000 0.909 57 Q CA -0.735 55.181 55.803 0.189 0.000 0.910 57 Q CB 1.871 30.623 28.738 0.024 0.000 1.223 57 Q HN 0.324 nan 8.270 nan 0.000 0.432 58 L N 3.638 124.785 121.223 -0.127 0.000 2.290 58 L HA 0.421 4.761 4.340 0.001 0.000 0.284 58 L C -1.231 175.368 176.870 -0.450 0.000 1.078 58 L CA -0.074 54.464 54.840 -0.503 0.000 0.815 58 L CB -0.115 41.662 42.059 -0.470 0.000 1.162 58 L HN 0.486 nan 8.230 nan 0.000 0.435 59 F N 5.936 125.746 119.950 -0.234 0.000 2.480 59 F HA 0.677 5.205 4.527 0.000 0.000 0.329 59 F C 0.422 176.144 175.800 -0.129 0.000 1.091 59 F CA -0.432 57.508 58.000 -0.100 0.000 0.972 59 F CB 1.788 40.762 39.000 -0.043 0.000 1.150 59 F HN 0.480 nan 8.300 nan 0.000 0.467 60 L N 1.669 122.978 121.223 0.143 0.000 2.963 60 L HA 0.922 5.262 4.340 0.001 0.000 0.273 60 L C -2.036 174.937 176.870 0.173 0.000 1.078 60 L CA -1.328 53.548 54.840 0.060 0.000 0.970 60 L CB 2.178 44.213 42.059 -0.039 0.000 1.564 60 L HN 0.526 nan 8.230 nan 0.000 0.381 61 L N -1.956 119.345 121.223 0.130 0.000 2.801 61 L HA 0.769 5.110 4.340 0.001 0.000 0.264 61 L C -1.936 175.022 176.870 0.147 0.000 1.086 61 L CA -0.459 54.500 54.840 0.198 0.000 0.920 61 L CB 1.344 43.426 42.059 0.039 0.000 1.529 61 L HN 0.778 nan 8.230 nan 0.000 0.399 62 D N -0.247 120.249 120.400 0.160 0.000 2.502 62 D HA 0.366 5.006 4.640 0.001 0.000 0.249 62 D C 0.415 176.705 176.300 -0.017 0.000 1.092 62 D CA -0.543 53.487 54.000 0.050 0.000 0.839 62 D CB 2.382 43.258 40.800 0.127 0.000 1.264 62 D HN 0.366 nan 8.370 nan 0.000 0.511 63 V N 2.698 122.528 119.914 -0.141 0.000 2.255 63 V HA -0.257 3.864 4.120 0.001 0.000 0.247 63 V C 2.198 178.364 176.094 0.121 0.000 1.051 63 V CA 1.510 63.763 62.300 -0.079 0.000 1.018 63 V CB -0.926 30.785 31.823 -0.187 0.000 0.641 63 V HN 0.605 nan 8.190 nan 0.000 0.445 64 F N 0.142 120.141 119.950 0.083 0.000 2.171 64 F HA -0.136 4.391 4.527 0.000 0.000 0.300 64 F C 2.511 178.338 175.800 0.044 0.000 1.090 64 F CA 1.349 59.392 58.000 0.073 0.000 1.293 64 F CB -0.102 38.950 39.000 0.087 0.000 1.013 64 F HN 0.219 nan 8.300 nan 0.000 0.486 65 E N -0.792 119.534 120.200 0.212 0.000 2.431 65 E HA 0.132 4.483 4.350 0.001 0.000 0.200 65 E C 1.588 178.217 176.600 0.049 0.000 0.995 65 E CA 0.429 56.899 56.400 0.116 0.000 0.915 65 E CB 0.588 30.350 29.700 0.103 0.000 0.930 65 E HN 0.389 nan 8.360 nan 0.000 0.496 66 G N 2.191 111.016 108.800 0.042 0.000 2.148 66 G HA2 -0.246 3.714 3.960 0.001 0.000 0.254 66 G HA3 -0.246 3.714 3.960 0.001 0.000 0.254 66 G C 0.003 174.850 174.900 -0.089 0.000 0.981 66 G CA 0.006 45.101 45.100 -0.009 0.000 0.670 66 G HN 0.146 nan 8.290 nan 0.000 0.528 67 N N 0.091 118.722 118.700 -0.114 0.000 2.479 67 N HA 0.351 5.092 4.740 0.001 0.000 0.257 67 N C 0.318 175.569 175.510 -0.431 0.000 1.232 67 N CA 0.472 53.317 53.050 -0.341 0.000 0.920 67 N CB 0.787 38.984 38.487 -0.482 0.000 1.105 67 N HN 0.338 nan 8.380 nan 0.000 0.444 68 I N 2.646 122.840 120.570 -0.627 0.000 2.418 68 I HA 0.306 4.477 4.170 0.001 0.000 0.287 68 I C -0.746 175.086 176.117 -0.475 0.000 1.008 68 I CA -0.598 60.416 61.300 -0.477 0.000 1.104 68 I CB 0.696 38.252 38.000 -0.740 0.000 1.264 68 I HN 0.197 nan 8.210 nan 0.000 0.438 69 F N 5.052 124.954 119.950 -0.079 0.000 2.458 69 F HA 0.532 5.060 4.527 0.001 0.000 0.330 69 F C 0.252 175.979 175.800 -0.122 0.000 1.082 69 F CA -0.822 57.130 58.000 -0.078 0.000 0.995 69 F CB 1.335 40.283 39.000 -0.087 0.000 1.170 69 F HN 0.265 nan 8.300 nan 0.000 0.478 70 K N 3.524 123.905 120.400 -0.033 0.000 2.376 70 K HA 0.701 5.021 4.320 0.001 0.000 0.257 70 K C -1.591 174.876 176.600 -0.221 0.000 0.939 70 K CA -0.332 55.714 56.287 -0.401 0.000 0.809 70 K CB 1.160 33.378 32.500 -0.470 0.000 1.121 70 K HN 0.703 nan 8.250 nan 0.000 0.425 71 I N 2.811 123.232 120.570 -0.247 0.000 2.569 71 I HA 0.226 4.397 4.170 0.001 0.000 0.296 71 I C -0.396 175.681 176.117 -0.067 0.000 1.028 71 I CA -1.129 60.101 61.300 -0.116 0.000 1.082 71 I CB 1.930 39.891 38.000 -0.066 0.000 1.264 71 I HN 0.567 nan 8.210 nan 0.000 0.429 72 N N 7.759 126.438 118.700 -0.035 0.000 2.500 72 N HA 0.223 4.964 4.740 0.001 0.000 0.236 72 N C -1.745 173.803 175.510 0.063 0.000 1.022 72 N CA -1.988 51.073 53.050 0.019 0.000 0.935 72 N CB 1.566 40.050 38.487 -0.004 0.000 1.147 72 N HN 0.332 nan 8.380 nan 0.000 0.512 73 P HA -0.152 nan 4.420 nan 0.000 0.221 73 P C 0.770 178.197 177.300 0.212 0.000 1.145 73 P CA 1.079 64.407 63.100 0.379 0.000 0.795 73 P CB 0.735 32.757 31.700 0.537 0.000 0.775 74 E N 0.685 120.956 120.200 0.119 0.000 2.014 74 E HA -0.106 4.244 4.350 0.001 0.000 0.190 74 E C 2.062 178.662 176.600 0.000 0.000 0.980 74 E CA 2.181 58.621 56.400 0.067 0.000 0.807 74 E CB -0.908 28.826 29.700 0.057 0.000 0.770 74 E HN 0.216 nan 8.360 nan 0.000 0.451 75 T N -2.211 112.330 114.554 -0.021 0.000 3.067 75 T HA 0.130 4.480 4.350 0.001 0.000 0.257 75 T C 0.563 175.196 174.700 -0.111 0.000 1.105 75 T CA 0.479 62.546 62.100 -0.055 0.000 1.104 75 T CB -0.181 68.665 68.868 -0.037 0.000 0.925 75 T HN 0.245 nan 8.240 nan 0.000 0.498 76 K N 1.144 121.454 120.400 -0.150 0.000 3.230 76 K HA -0.166 4.154 4.320 0.001 0.000 0.285 76 K C -0.037 176.457 176.600 -0.177 0.000 1.196 76 K CA 0.782 56.917 56.287 -0.254 0.000 0.838 76 K CB -1.520 30.759 32.500 -0.369 0.000 1.262 76 K HN 0.835 nan 8.250 nan 0.000 0.492 77 E N 1.374 121.509 120.200 -0.109 0.000 2.313 77 E HA 0.271 4.622 4.350 0.001 0.000 0.276 77 E C -0.482 176.077 176.600 -0.067 0.000 1.031 77 E CA -0.362 55.992 56.400 -0.076 0.000 0.857 77 E CB 0.648 30.319 29.700 -0.049 0.000 1.040 77 E HN 0.213 nan 8.360 nan 0.000 0.408 78 I N 4.490 125.033 120.570 -0.046 0.000 2.354 78 I HA 0.312 4.482 4.170 0.001 0.000 0.292 78 I C -0.027 176.108 176.117 0.029 0.000 0.989 78 I CA -0.693 60.605 61.300 -0.004 0.000 1.188 78 I CB 1.452 39.461 38.000 0.014 0.000 1.342 78 I HN 0.416 nan 8.210 nan 0.000 0.457 79 K N 5.667 126.089 120.400 0.037 0.000 2.340 79 K HA 0.637 4.957 4.320 0.001 0.000 0.244 79 K C -0.550 176.057 176.600 0.012 0.000 0.973 79 K CA -1.016 55.284 56.287 0.022 0.000 0.828 79 K CB 2.327 34.828 32.500 0.001 0.000 1.226 79 K HN 0.428 nan 8.250 nan 0.000 0.437 80 R N 1.837 122.315 120.500 -0.036 0.000 2.748 80 R HA 0.149 4.489 4.340 0.001 0.000 0.283 80 R C -1.715 174.552 176.300 -0.055 0.000 1.507 80 R CA -1.371 54.641 56.100 -0.148 0.000 1.666 80 R CB 0.509 30.691 30.300 -0.196 0.000 1.237 80 R HN 0.498 nan 8.270 nan 0.000 0.633 81 P HA -0.208 nan 4.420 nan 0.000 0.217 81 P C 0.055 177.558 177.300 0.338 0.000 1.158 81 P CA 1.694 64.926 63.100 0.220 0.000 0.887 81 P CB 0.101 32.037 31.700 0.394 0.000 0.792 82 F N -4.646 115.288 119.950 -0.027 0.000 3.122 82 F HA 0.615 5.143 4.527 0.001 0.000 0.325 82 F C -1.923 173.847 175.800 -0.051 0.000 1.162 82 F CA -1.452 56.529 58.000 -0.031 0.000 0.876 82 F CB 0.756 39.758 39.000 0.002 0.000 1.429 82 F HN -0.372 nan 8.300 nan 0.000 0.484 83 V N 1.344 121.311 119.914 0.088 0.000 2.656 83 V HA 0.527 4.647 4.120 0.001 0.000 0.307 83 V C -0.210 175.958 176.094 0.123 0.000 1.051 83 V CA -0.830 61.443 62.300 -0.045 0.000 0.893 83 V CB 1.604 33.413 31.823 -0.023 0.000 0.999 83 V HN 0.950 nan 8.190 nan 0.000 0.426 84 S N 2.716 118.440 115.700 0.039 0.000 2.549 84 S HA 0.033 4.504 4.470 0.001 0.000 0.286 84 S C 1.205 175.798 174.600 -0.012 0.000 1.314 84 S CA -0.107 58.159 58.200 0.110 0.000 1.062 84 S CB 0.117 63.360 63.200 0.072 0.000 0.865 84 S HN 0.954 nan 8.310 nan 0.000 0.498 85 H N 2.987 121.940 119.070 -0.195 0.000 2.553 85 H HA 0.369 4.925 4.556 0.001 0.000 0.265 85 H C -0.209 174.943 175.328 -0.293 0.000 0.964 85 H CA -0.245 55.658 56.048 -0.241 0.000 1.156 85 H CB 0.027 29.604 29.762 -0.308 0.000 1.411 85 H HN 0.297 nan 8.280 nan 0.000 0.558 86 K N 1.405 121.360 120.400 -0.742 0.000 2.156 86 K HA 0.576 4.896 4.320 0.001 0.000 0.254 86 K C -0.208 176.167 176.600 -0.375 0.000 0.950 86 K CA -0.765 55.080 56.287 -0.738 0.000 0.849 86 K CB 2.490 34.121 32.500 -1.448 0.000 1.100 86 K HN 0.224 nan 8.250 nan 0.000 0.434 87 A N 2.664 125.327 122.820 -0.262 0.000 2.401 87 A HA 0.187 4.508 4.320 0.001 0.000 0.259 87 A C 0.095 177.661 177.584 -0.031 0.000 1.103 87 A CA -0.158 51.809 52.037 -0.118 0.000 0.789 87 A CB -0.262 18.665 19.000 -0.122 0.000 1.035 87 A HN 0.839 nan 8.150 nan 0.000 0.491 88 N N 0.237 118.948 118.700 0.019 0.000 2.671 88 N HA -0.105 4.635 4.740 0.001 0.000 0.261 88 N C -2.653 172.935 175.510 0.130 0.000 1.053 88 N CA 1.047 54.161 53.050 0.106 0.000 0.732 88 N CB -1.437 37.101 38.487 0.084 0.000 0.887 88 N HN 0.585 nan 8.380 nan 0.000 0.546 89 P HA 0.187 nan 4.420 nan 0.000 0.271 89 P C 0.179 177.502 177.300 0.039 0.000 1.216 89 P CA -0.081 63.083 63.100 0.107 0.000 0.776 89 P CB 1.321 33.065 31.700 0.073 0.000 0.881 90 A N 2.211 125.034 122.820 0.005 0.000 2.312 90 A HA 0.620 4.940 4.320 0.001 0.000 0.215 90 A C 0.678 178.240 177.584 -0.036 0.000 1.256 90 A CA 0.596 52.606 52.037 -0.043 0.000 0.966 90 A CB 0.187 19.123 19.000 -0.107 0.000 1.053 90 A HN 0.688 nan 8.150 nan 0.000 0.510 91 A N -0.458 122.336 122.820 -0.044 0.000 2.594 91 A HA 0.725 5.045 4.320 0.001 0.000 0.295 91 A C -1.496 176.040 177.584 -0.081 0.000 1.071 91 A CA -0.340 51.671 52.037 -0.043 0.000 0.685 91 A CB 0.802 19.809 19.000 0.012 0.000 1.285 91 A HN 0.248 nan 8.150 nan 0.000 0.405 92 I N 1.110 121.634 120.570 -0.077 0.000 2.447 92 I HA 0.442 4.613 4.170 0.001 0.000 0.287 92 I C -0.766 175.338 176.117 -0.022 0.000 1.023 92 I CA -0.667 60.593 61.300 -0.067 0.000 1.083 92 I CB 2.204 40.171 38.000 -0.055 0.000 1.245 92 I HN 0.463 nan 8.210 nan 0.000 0.434 93 K N 6.499 126.902 120.400 0.004 0.000 2.463 93 K HA 0.591 4.911 4.320 0.001 0.000 0.255 93 K C -0.864 175.862 176.600 0.210 0.000 0.942 93 K CA -0.315 56.016 56.287 0.072 0.000 0.814 93 K CB 1.672 34.120 32.500 -0.087 0.000 1.122 93 K HN 0.447 nan 8.250 nan 0.000 0.425 94 I N 3.668 124.348 120.570 0.182 0.000 2.416 94 I HA 0.124 4.294 4.170 0.001 0.000 0.288 94 I C 0.817 177.017 176.117 0.139 0.000 1.051 94 I CA -0.622 60.764 61.300 0.144 0.000 1.375 94 I CB 0.595 38.592 38.000 -0.005 0.000 1.407 94 I HN 0.536 nan 8.210 nan 0.000 0.516 95 H N 6.395 125.468 119.070 0.006 0.000 2.671 95 H HA 0.057 4.613 4.556 0.001 0.000 0.372 95 H C 0.779 175.874 175.328 -0.388 0.000 1.227 95 H CA 0.369 56.225 56.048 -0.319 0.000 1.426 95 H CB 1.163 30.872 29.762 -0.088 0.000 1.480 95 H HN 0.589 nan 8.280 nan 0.000 0.611 96 K N 0.929 120.908 120.400 -0.701 0.000 2.209 96 K HA -0.138 4.182 4.320 0.001 0.000 0.204 96 K C 0.736 177.230 176.600 -0.177 0.000 1.048 96 K CA 1.705 57.548 56.287 -0.740 0.000 0.940 96 K CB 0.036 31.701 32.500 -1.392 0.000 0.729 96 K HN 0.619 nan 8.250 nan 0.000 0.451 97 D N -1.336 119.158 120.400 0.157 0.000 2.336 97 D HA 0.046 4.686 4.640 0.001 0.000 0.229 97 D C 1.015 177.306 176.300 -0.014 0.000 1.061 97 D CA 0.724 54.723 54.000 -0.003 0.000 0.875 97 D CB 0.246 40.984 40.800 -0.102 0.000 0.904 97 D HN 0.365 nan 8.370 nan 0.000 0.525 98 G N -0.012 108.788 108.800 0.000 0.000 2.217 98 G HA2 -0.328 3.632 3.960 0.001 0.000 0.246 98 G HA3 -0.328 3.632 3.960 0.001 0.000 0.246 98 G C 0.458 175.372 174.900 0.024 0.000 0.990 98 G CA -0.053 45.046 45.100 -0.002 0.000 0.627 98 G HN 0.474 nan 8.290 nan 0.000 0.522 99 R N -0.513 120.040 120.500 0.089 0.000 2.679 99 R HA 0.525 4.865 4.340 0.001 0.000 0.269 99 R C -0.244 176.175 176.300 0.199 0.000 1.076 99 R CA -0.280 55.889 56.100 0.116 0.000 1.160 99 R CB 0.378 30.768 30.300 0.151 0.000 1.054 99 R HN 0.126 nan 8.270 nan 0.000 0.507 100 L N 2.847 124.119 121.223 0.082 0.000 2.272 100 L HA 0.342 4.683 4.340 0.001 0.000 0.289 100 L C -0.743 176.177 176.870 0.082 0.000 1.032 100 L CA 0.298 55.178 54.840 0.065 0.000 0.810 100 L CB 0.823 42.833 42.059 -0.082 0.000 1.205 100 L HN 0.418 nan 8.230 nan 0.000 0.422 101 F N 3.096 122.982 119.950 -0.108 0.000 2.415 101 F HA 0.540 5.067 4.527 0.001 0.000 0.348 101 F C 0.048 175.627 175.800 -0.367 0.000 1.119 101 F CA -0.889 56.967 58.000 -0.240 0.000 1.069 101 F CB 1.528 40.382 39.000 -0.244 0.000 1.124 101 F HN 0.042 nan 8.300 nan 0.000 0.472 102 V N 3.546 123.151 119.914 -0.515 0.000 2.409 102 V HA 0.261 4.382 4.120 0.001 0.000 0.291 102 V C -0.387 175.468 176.094 -0.398 0.000 1.020 102 V CA -0.924 61.038 62.300 -0.562 0.000 0.848 102 V CB 1.303 32.514 31.823 -1.020 0.000 0.990 102 V HN 0.825 nan 8.190 nan 0.000 0.430 103 C N 5.884 125.054 119.300 -0.217 0.000 2.401 103 C HA 0.741 5.201 4.460 0.001 0.000 0.365 103 C C -0.209 174.763 174.990 -0.031 0.000 1.250 103 C CA -0.706 58.203 59.018 -0.181 0.000 2.131 103 C CB -0.473 27.177 27.740 -0.150 0.000 2.445 103 C HN 0.893 nan 8.230 nan 0.000 0.550 104 Y N -0.142 120.106 120.300 -0.086 0.000 2.562 104 Y HA 0.662 5.212 4.550 0.000 0.000 0.345 104 Y C -0.126 175.771 175.900 -0.005 0.000 1.045 104 Y CA -1.302 56.776 58.100 -0.036 0.000 1.028 104 Y CB 0.511 38.971 38.460 -0.000 0.000 1.297 104 Y HN 0.419 nan 8.280 nan 0.000 0.463 105 L N 2.560 123.885 121.223 0.170 0.000 2.416 105 L HA 0.363 4.703 4.340 0.001 0.000 0.216 105 L C 1.598 178.548 176.870 0.132 0.000 1.098 105 L CA 0.642 55.580 54.840 0.162 0.000 0.840 105 L CB -0.512 41.734 42.059 0.313 0.000 0.981 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.024 110.909 108.800 0.142 0.000 2.561 106 G HA2 -0.422 3.539 3.960 0.001 0.000 0.289 106 G HA3 -0.422 3.539 3.960 0.001 0.000 0.289 106 G C 0.422 175.173 174.900 -0.248 0.000 1.169 106 G CA 0.458 45.580 45.100 0.037 0.000 0.980 106 G HN 0.492 nan 8.290 nan 0.000 0.550 107 D N 0.619 120.925 120.400 -0.156 0.000 2.328 107 D HA 0.272 4.913 4.640 0.001 0.000 0.226 107 D C 1.374 177.621 176.300 -0.089 0.000 1.066 107 D CA 0.703 54.573 54.000 -0.216 0.000 0.861 107 D CB -0.550 40.219 40.800 -0.052 0.000 0.912 107 D HN 0.989 nan 8.370 nan 0.000 0.521 108 F N -0.836 119.192 119.950 0.131 0.000 2.794 108 F HA -0.310 4.218 4.527 0.001 0.000 0.335 108 F C 1.550 177.441 175.800 0.152 0.000 0.653 108 F CA 0.805 58.905 58.000 0.167 0.000 1.266 108 F CB -1.221 37.880 39.000 0.168 0.000 1.666 108 F HN 0.126 nan 8.300 nan 0.000 0.314 109 K N -0.773 119.782 120.400 0.258 0.000 2.493 109 K HA 0.224 4.544 4.320 0.001 0.000 0.201 109 K C 1.443 178.119 176.600 0.128 0.000 1.355 109 K CA 1.102 57.498 56.287 0.182 0.000 0.953 109 K CB 0.883 33.468 32.500 0.142 0.000 1.316 109 K HN 0.271 nan 8.250 nan 0.000 0.522 110 S N -0.820 114.941 115.700 0.103 0.000 2.184 110 S HA -0.081 4.389 4.470 0.001 0.000 0.253 110 S C 1.047 175.677 174.600 0.050 0.000 0.950 110 S CA 0.015 58.251 58.200 0.061 0.000 1.541 110 S CB -0.118 63.098 63.200 0.026 0.000 1.172 110 S HN 0.109 nan 8.310 nan 0.000 0.577 111 T N 0.822 115.414 114.554 0.064 0.000 3.393 111 T HA 0.546 4.896 4.350 0.001 0.000 0.248 111 T C 0.817 175.601 174.700 0.139 0.000 0.992 111 T CA 0.282 62.430 62.100 0.079 0.000 0.929 111 T CB -0.300 68.605 68.868 0.061 0.000 1.065 111 T HN 0.604 nan 8.240 nan 0.000 0.597 112 G N -0.708 108.133 108.800 0.068 0.000 2.535 112 G HA2 0.743 4.704 3.960 0.001 0.000 0.303 112 G HA3 0.743 4.704 3.960 0.001 0.000 0.303 112 G C -0.021 174.628 174.900 -0.418 0.000 1.237 112 G CA -0.394 44.647 45.100 -0.097 0.000 0.986 112 G HN 0.796 nan 8.290 nan 0.000 0.494 113 G N -1.709 106.389 108.800 -1.170 0.000 2.335 113 G HA2 0.431 4.392 3.960 0.001 0.000 0.291 113 G HA3 0.431 4.392 3.960 0.001 0.000 0.291 113 G C -1.794 172.484 174.900 -1.037 0.000 1.261 113 G CA -0.745 43.799 45.100 -0.928 0.000 0.871 113 G HN 0.770 nan 8.290 nan 0.000 0.491 114 I N 0.792 121.102 120.570 -0.433 0.000 2.569 114 I HA 0.559 4.729 4.170 0.001 0.000 0.290 114 I C -0.943 175.204 176.117 0.049 0.000 1.088 114 I CA -0.747 60.419 61.300 -0.224 0.000 1.047 114 I CB 2.087 39.902 38.000 -0.308 0.000 1.237 114 I HN 0.635 nan 8.210 nan 0.000 0.421 115 F N 4.381 124.347 119.950 0.027 0.000 2.577 115 F HA 0.981 5.508 4.527 0.001 0.000 0.318 115 F C -0.583 175.078 175.800 -0.231 0.000 1.065 115 F CA -0.794 57.178 58.000 -0.047 0.000 0.929 115 F CB 1.491 40.544 39.000 0.088 0.000 1.237 115 F HN 0.413 nan 8.300 nan 0.000 0.468 116 A N 1.668 124.414 122.820 -0.124 0.000 2.354 116 A HA 1.028 5.348 4.320 0.001 0.000 0.321 116 A C -0.925 176.645 177.584 -0.024 0.000 1.125 116 A CA -0.263 51.508 52.037 -0.444 0.000 0.799 116 A CB 1.177 19.584 19.000 -0.988 0.000 1.293 116 A HN 1.984 nan 8.150 nan 0.000 0.452 117 A N -0.221 122.558 122.820 -0.068 0.000 2.564 117 A HA 0.791 5.111 4.320 0.001 0.000 0.291 117 A C -0.045 177.483 177.584 -0.092 0.000 1.102 117 A CA 0.121 52.131 52.037 -0.046 0.000 0.660 117 A CB 0.153 19.166 19.000 0.022 0.000 1.283 117 A HN 1.966 nan 8.150 nan 0.000 0.430 118 T N -1.931 112.536 114.554 -0.145 0.000 2.816 118 T HA 0.385 4.735 4.350 0.001 0.000 0.282 118 T C 0.922 175.561 174.700 -0.102 0.000 0.993 118 T CA 0.472 62.507 62.100 -0.108 0.000 0.994 118 T CB 1.065 69.871 68.868 -0.103 0.000 1.025 118 T HN 0.807 nan 8.240 nan 0.000 0.529 119 E N 0.451 120.637 120.200 -0.023 0.000 2.284 119 E HA -0.238 4.112 4.350 0.001 0.000 0.200 119 E C 0.994 177.712 176.600 0.197 0.000 1.008 119 E CA 1.161 57.615 56.400 0.090 0.000 0.829 119 E CB -0.092 29.709 29.700 0.169 0.000 0.744 119 E HN 0.571 nan 8.360 nan 0.000 0.491 120 N N -1.057 117.642 118.700 -0.002 0.000 2.205 120 N HA 0.068 4.808 4.740 0.001 0.000 0.201 120 N C 0.621 175.866 175.510 -0.441 0.000 1.128 120 N CA 0.777 53.806 53.050 -0.036 0.000 0.867 120 N CB 1.510 39.986 38.487 -0.019 0.000 0.996 120 N HN 0.265 nan 8.380 nan 0.000 0.503 121 G N 1.189 109.385 108.800 -1.006 0.000 2.132 121 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 121 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 121 G C -0.536 173.989 174.900 -0.625 0.000 0.989 121 G CA -0.206 43.992 45.100 -1.504 0.000 0.676 121 G HN 0.247 nan 8.290 nan 0.000 0.522 122 D N 0.068 120.234 120.400 -0.390 0.000 2.326 122 D HA 0.431 5.071 4.640 0.001 0.000 0.251 122 D C 0.966 177.147 176.300 -0.199 0.000 1.023 122 D CA -0.124 53.728 54.000 -0.245 0.000 0.966 122 D CB 0.348 41.048 40.800 -0.167 0.000 1.156 122 D HN 0.341 nan 8.370 nan 0.000 0.494 123 N N -0.119 118.485 118.700 -0.161 0.000 2.758 123 N HA -0.175 4.565 4.740 0.001 0.000 0.248 123 N C -0.473 174.961 175.510 -0.127 0.000 1.076 123 N CA -0.224 52.751 53.050 -0.124 0.000 0.696 123 N CB -1.222 37.207 38.487 -0.097 0.000 0.979 123 N HN 0.337 nan 8.380 nan 0.000 0.550 124 L N 1.586 122.704 121.223 -0.176 0.000 2.654 124 L HA -0.056 4.285 4.340 0.001 0.000 0.271 124 L C 1.001 177.810 176.870 -0.102 0.000 1.169 124 L CA 0.799 55.534 54.840 -0.175 0.000 0.947 124 L CB -0.069 41.747 42.059 -0.406 0.000 1.232 124 L HN 0.266 nan 8.230 nan 0.000 0.486 125 Q N 1.628 121.413 119.800 -0.025 0.000 2.356 125 Q HA 0.460 4.800 4.340 0.001 0.000 0.270 125 Q C -1.526 174.500 176.000 0.043 0.000 1.058 125 Q CA -1.102 54.695 55.803 -0.010 0.000 0.802 125 Q CB 2.436 31.157 28.738 -0.028 0.000 1.303 125 Q HN 0.341 nan 8.270 nan 0.000 0.444 126 D N 2.859 123.293 120.400 0.057 0.000 2.316 126 D HA 0.174 4.814 4.640 0.001 0.000 0.245 126 D C 0.675 177.005 176.300 0.050 0.000 1.171 126 D CA -0.333 53.723 54.000 0.093 0.000 0.856 126 D CB 1.003 41.861 40.800 0.097 0.000 1.090 126 D HN 0.482 nan 8.370 nan 0.000 0.476 127 I N 1.851 122.417 120.570 -0.006 0.000 2.585 127 I HA 0.089 4.259 4.170 0.001 0.000 0.254 127 I C 0.796 176.923 176.117 0.016 0.000 1.129 127 I CA 0.838 62.105 61.300 -0.056 0.000 1.455 127 I CB -0.190 37.676 38.000 -0.224 0.000 1.111 127 I HN 0.350 nan 8.210 nan 0.000 0.433 128 I N 1.156 121.724 120.570 -0.004 0.000 2.531 128 I HA 0.159 4.329 4.170 0.001 0.000 0.283 128 I C -0.151 175.980 176.117 0.023 0.000 1.083 128 I CA -0.469 60.825 61.300 -0.009 0.000 1.071 128 I CB 1.914 39.828 38.000 -0.143 0.000 1.210 128 I HN 0.020 nan 8.210 nan 0.000 0.450 129 E N 4.143 124.380 120.200 0.062 0.000 2.436 129 E HA -0.062 4.289 4.350 0.001 0.000 0.262 129 E C 0.087 176.733 176.600 0.077 0.000 1.063 129 E CA 0.024 56.474 56.400 0.084 0.000 0.944 129 E CB 1.077 30.815 29.700 0.064 0.000 0.950 129 E HN 0.585 nan 8.360 nan 0.000 0.444 130 D N 2.268 122.746 120.400 0.130 0.000 2.201 130 D HA -0.128 4.512 4.640 0.001 0.000 0.209 130 D C 1.473 177.812 176.300 0.064 0.000 0.961 130 D CA 0.661 54.738 54.000 0.127 0.000 0.861 130 D CB -0.007 40.965 40.800 0.288 0.000 0.997 130 D HN 0.223 nan 8.370 nan 0.000 0.486 131 L N 1.234 122.488 121.223 0.051 0.000 2.270 131 L HA 0.069 4.410 4.340 0.001 0.000 0.210 131 L C 2.293 179.162 176.870 -0.001 0.000 1.104 131 L CA 1.258 56.112 54.840 0.022 0.000 0.804 131 L CB -1.118 40.953 42.059 0.021 0.000 0.937 131 L HN 0.218 nan 8.230 nan 0.000 0.450 132 S N -1.809 113.891 115.700 -0.001 0.000 2.496 132 S HA -0.005 4.465 4.470 0.001 0.000 0.224 132 S C 1.030 175.593 174.600 -0.061 0.000 0.996 132 S CA 0.220 58.409 58.200 -0.018 0.000 0.927 132 S CB -0.497 62.704 63.200 0.001 0.000 0.774 132 S HN 0.510 nan 8.310 nan 0.000 0.524 133 T N -2.159 112.343 114.554 -0.086 0.000 2.942 133 T HA 0.806 5.157 4.350 0.001 0.000 0.289 133 T C 0.306 174.851 174.700 -0.258 0.000 1.044 133 T CA -0.430 61.530 62.100 -0.234 0.000 1.023 133 T CB 1.805 70.539 68.868 -0.223 0.000 1.123 133 T HN 0.144 nan 8.240 nan 0.000 0.512 134 A N 0.502 123.054 122.820 -0.447 0.000 2.415 134 A HA 0.399 4.719 4.320 0.001 0.000 0.248 134 A C -0.082 177.405 177.584 -0.162 0.000 1.299 134 A CA -0.699 51.185 52.037 -0.255 0.000 0.899 134 A CB -0.801 18.075 19.000 -0.207 0.000 0.997 134 A HN 0.799 nan 8.150 nan 0.000 0.506 135 Y N -1.825 118.456 120.300 -0.031 0.000 2.304 135 Y HA 0.342 4.892 4.550 0.001 0.000 0.327 135 Y C 0.447 176.343 175.900 -0.008 0.000 1.209 135 Y CA -0.785 57.307 58.100 -0.014 0.000 1.299 135 Y CB 0.857 39.274 38.460 -0.071 0.000 1.249 135 Y HN 0.106 nan 8.280 nan 0.000 0.519 136 C N 4.885 124.338 119.300 0.255 0.000 2.814 136 C HA 0.413 4.873 4.460 0.001 0.000 0.269 136 C C -0.063 175.042 174.990 0.191 0.000 1.090 136 C CA -1.122 58.013 59.018 0.195 0.000 1.492 136 C CB -1.501 26.423 27.740 0.307 0.000 1.825 136 C HN 0.621 nan 8.230 nan 0.000 0.442 137 I N 2.722 123.297 120.570 0.009 0.000 2.379 137 I HA 0.097 4.268 4.170 0.001 0.000 0.290 137 I C 1.261 177.371 176.117 -0.012 0.000 1.063 137 I CA 0.542 61.842 61.300 -0.001 0.000 1.351 137 I CB 0.660 38.488 38.000 -0.286 0.000 1.410 137 I HN 0.641 nan 8.210 nan 0.000 0.505 138 D N 4.027 124.470 120.400 0.071 0.000 2.338 138 D HA -0.001 4.639 4.640 0.001 0.000 0.208 138 D C 0.237 176.542 176.300 0.009 0.000 0.997 138 D CA 0.771 54.743 54.000 -0.046 0.000 0.880 138 D CB 0.845 41.584 40.800 -0.101 0.000 0.980 138 D HN 0.576 nan 8.370 nan 0.000 0.509 142 F N 5.081 125.094 119.950 0.105 0.000 2.412 142 F HA 0.550 5.077 4.527 0.000 0.000 0.348 142 F C 0.767 176.533 175.800 -0.057 0.000 1.102 142 F CA 0.011 57.964 58.000 -0.079 0.000 1.196 142 F CB 0.976 39.712 39.000 -0.441 0.000 1.144 142 F HN 0.798 nan 8.300 nan 0.000 0.541 143 D N -0.561 119.934 120.400 0.158 0.000 2.432 143 D HA 0.184 4.824 4.640 0.001 0.000 0.258 143 D C 0.974 177.217 176.300 -0.094 0.000 1.146 143 D CA -0.397 53.689 54.000 0.143 0.000 1.015 143 D CB 0.377 41.323 40.800 0.244 0.000 1.107 143 D HN 0.364 nan 8.370 nan 0.000 0.529 144 S N -0.758 114.980 115.700 0.063 0.000 2.469 144 S HA -0.172 4.298 4.470 0.001 0.000 0.238 144 S C 1.146 175.817 174.600 0.118 0.000 0.998 144 S CA 0.587 58.870 58.200 0.138 0.000 0.957 144 S CB -0.502 62.807 63.200 0.182 0.000 0.764 144 S HN 0.507 nan 8.310 nan 0.000 0.514 145 K N 0.545 120.960 120.400 0.025 0.000 2.404 145 K HA 0.309 4.629 4.320 0.001 0.000 0.194 145 K C 1.354 177.955 176.600 0.003 0.000 1.023 145 K CA 0.379 56.701 56.287 0.058 0.000 1.094 145 K CB 0.028 32.572 32.500 0.072 0.000 0.841 145 K HN 0.531 nan 8.250 nan 0.000 0.523 146 G N 0.888 109.509 108.800 -0.298 0.000 2.194 146 G HA2 -0.228 3.732 3.960 0.001 0.000 0.236 146 G HA3 -0.228 3.732 3.960 0.001 0.000 0.236 146 G C 0.453 175.387 174.900 0.058 0.000 0.987 146 G CA -0.249 44.667 45.100 -0.306 0.000 0.635 146 G HN 0.494 nan 8.290 nan 0.000 0.520 147 G N -0.147 108.703 108.800 0.083 0.000 2.580 147 G HA2 0.822 4.783 3.960 0.001 0.000 0.278 147 G HA3 0.822 4.783 3.960 0.001 0.000 0.278 147 G C -0.309 174.706 174.900 0.192 0.000 1.212 147 G CA -0.107 45.036 45.100 0.071 0.000 0.939 147 G HN 1.461 nan 8.290 nan 0.000 0.513 148 F N -2.587 117.205 119.950 -0.264 0.000 2.668 148 F HA 0.662 5.189 4.527 0.000 0.000 0.309 148 F C -2.001 173.656 175.800 -0.240 0.000 1.117 148 F CA -2.125 55.757 58.000 -0.198 0.000 0.951 148 F CB 1.157 39.883 39.000 -0.457 0.000 1.323 148 F HN 0.403 nan 8.300 nan 0.000 0.451 149 Y N 2.487 122.930 120.300 0.238 0.000 2.360 149 Y HA 0.669 5.219 4.550 0.001 0.000 0.337 149 Y C -0.368 175.686 175.900 0.256 0.000 1.039 149 Y CA -1.224 56.970 58.100 0.158 0.000 1.109 149 Y CB 1.594 40.126 38.460 0.120 0.000 1.201 149 Y HN 0.678 nan 8.280 nan 0.000 0.458 150 F N -0.926 119.169 119.950 0.243 0.000 2.603 150 F HA 0.863 5.390 4.527 0.000 0.000 0.317 150 F C -0.577 175.313 175.800 0.149 0.000 1.066 150 F CA -1.264 56.842 58.000 0.176 0.000 0.941 150 F CB 1.368 40.453 39.000 0.142 0.000 1.291 150 F HN 0.386 nan 8.300 nan 0.000 0.472 151 T N -0.657 114.106 114.554 0.348 0.000 2.795 151 T HA 0.332 4.682 4.350 0.001 0.000 0.282 151 T C -1.091 173.841 174.700 0.387 0.000 0.980 151 T CA -0.613 61.633 62.100 0.244 0.000 1.012 151 T CB 1.307 70.300 68.868 0.209 0.000 0.936 151 T HN 0.696 nan 8.240 nan 0.000 0.457 152 D N 2.067 122.665 120.400 0.330 0.000 2.428 152 D HA 0.186 4.826 4.640 0.001 0.000 0.221 152 D C -0.969 175.524 176.300 0.323 0.000 1.123 152 D CA -1.045 53.190 54.000 0.392 0.000 0.869 152 D CB 0.007 41.086 40.800 0.465 0.000 1.032 152 D HN 0.526 nan 8.370 nan 0.000 0.506 153 F N 5.096 125.146 119.950 0.167 0.000 2.678 153 F HA 0.269 4.796 4.527 0.000 0.000 0.358 153 F C 0.120 175.993 175.800 0.121 0.000 1.256 153 F CA -0.087 57.984 58.000 0.118 0.000 1.278 153 F CB -0.335 38.730 39.000 0.108 0.000 1.681 153 F HN 0.157 nan 8.300 nan 0.000 0.661 154 R N 1.676 122.199 120.500 0.038 0.000 2.771 154 R HA 0.710 5.050 4.340 0.001 0.000 0.274 154 R C 0.134 176.396 176.300 -0.064 0.000 0.987 154 R CA -0.603 55.516 56.100 0.032 0.000 0.908 154 R CB 1.838 32.208 30.300 0.117 0.000 1.213 154 R HN 0.597 nan 8.270 nan 0.000 0.468 155 G N 0.675 109.447 108.800 -0.046 0.000 2.545 155 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 155 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 155 G C -1.444 173.427 174.900 -0.048 0.000 1.314 155 G CA 0.040 45.058 45.100 -0.137 0.000 0.906 155 G HN 0.784 nan 8.290 nan 0.000 0.563 156 Y N -3.799 116.471 120.300 -0.050 0.000 2.871 156 Y HA 0.645 5.195 4.550 0.000 0.000 0.331 156 Y C 1.645 177.532 175.900 -0.021 0.000 1.378 156 Y CA 0.517 58.588 58.100 -0.049 0.000 1.079 156 Y CB 0.022 38.467 38.460 -0.026 0.000 1.441 156 Y HN 1.848 nan 8.280 nan 0.000 0.446 157 S N 0.357 116.244 115.700 0.313 0.000 2.427 157 S HA -0.342 4.129 4.470 0.001 0.000 0.261 157 S C 1.429 176.106 174.600 0.130 0.000 1.091 157 S CA 2.949 61.266 58.200 0.196 0.000 1.251 157 S CB -1.877 61.439 63.200 0.193 0.000 1.160 157 S HN 1.399 nan 8.310 nan 0.000 0.436 158 T N -1.611 113.056 114.554 0.188 0.000 3.163 158 T HA 0.291 4.641 4.350 0.001 0.000 0.252 158 T C 0.288 174.929 174.700 -0.098 0.000 1.056 158 T CA -0.104 62.038 62.100 0.070 0.000 0.947 158 T CB -0.843 68.104 68.868 0.132 0.000 1.016 158 T HN 0.619 nan 8.240 nan 0.000 0.554 159 N N 2.206 120.683 118.700 -0.372 0.000 2.841 159 N HA 0.233 4.974 4.740 0.001 0.000 0.257 159 N C -2.876 172.423 175.510 -0.352 0.000 1.396 159 N CA -1.816 50.922 53.050 -0.521 0.000 0.823 159 N CB 1.456 39.228 38.487 -1.191 0.000 1.162 159 N HN 0.094 nan 8.380 nan 0.000 0.503 160 P HA 0.065 nan 4.420 nan 0.000 0.241 160 P C 0.571 177.823 177.300 -0.080 0.000 1.760 160 P CA -0.047 62.989 63.100 -0.107 0.000 1.081 160 P CB 0.089 31.753 31.700 -0.059 0.000 1.975 161 L N 0.253 121.424 121.223 -0.087 0.000 2.418 161 L HA 0.138 4.479 4.340 0.001 0.000 0.218 161 L C 1.724 178.618 176.870 0.039 0.000 1.125 161 L CA 0.269 55.096 54.840 -0.023 0.000 0.835 161 L CB -0.428 41.615 42.059 -0.026 0.000 0.953 161 L HN 0.253 nan 8.230 nan 0.000 0.454 162 G N -0.497 108.312 108.800 0.015 0.000 2.588 162 G HA2 0.517 4.478 3.960 0.001 0.000 0.278 162 G HA3 0.517 4.478 3.960 0.001 0.000 0.278 162 G C -0.120 174.811 174.900 0.052 0.000 1.307 162 G CA 0.428 45.566 45.100 0.065 0.000 1.016 162 G HN 0.278 nan 8.290 nan 0.000 0.503 163 G N -2.890 105.947 108.800 0.062 0.000 2.320 163 G HA2 0.495 4.455 3.960 0.001 0.000 0.296 163 G HA3 0.495 4.455 3.960 0.001 0.000 0.296 163 G C -1.933 172.871 174.900 -0.160 0.000 1.306 163 G CA -0.216 44.822 45.100 -0.105 0.000 0.836 163 G HN 1.085 nan 8.290 nan 0.000 0.517 164 V N 0.269 119.927 119.914 -0.425 0.000 2.604 164 V HA 0.756 4.877 4.120 0.001 0.000 0.305 164 V C -1.170 174.479 176.094 -0.743 0.000 1.043 164 V CA -0.637 61.424 62.300 -0.397 0.000 0.888 164 V CB 1.332 33.015 31.823 -0.234 0.000 0.995 164 V HN 0.661 nan 8.190 nan 0.000 0.429 165 Y N 2.596 122.519 120.300 -0.628 0.000 2.536 165 Y HA 0.616 5.167 4.550 0.001 0.000 0.347 165 Y C -0.777 174.850 175.900 -0.455 0.000 1.000 165 Y CA -1.004 56.728 58.100 -0.614 0.000 1.051 165 Y CB 1.893 39.757 38.460 -0.994 0.000 1.259 165 Y HN 0.622 nan 8.280 nan 0.000 0.468 166 Y N 1.359 121.503 120.300 -0.261 0.000 2.352 166 Y HA 0.720 5.270 4.550 0.000 0.000 0.339 166 Y C -1.338 174.348 175.900 -0.356 0.000 0.992 166 Y CA -1.342 56.498 58.100 -0.433 0.000 1.100 166 Y CB 1.201 39.366 38.460 -0.492 0.000 1.192 166 Y HN 0.383 nan 8.280 nan 0.000 0.458 167 V N 6.283 125.397 119.914 -1.333 0.000 2.417 167 V HA 0.327 4.447 4.120 0.001 0.000 0.291 167 V C -0.205 175.175 176.094 -1.189 0.000 1.024 167 V CA -0.852 60.815 62.300 -1.055 0.000 0.861 167 V CB 1.304 32.383 31.823 -1.241 0.000 0.985 167 V HN 0.932 nan 8.190 nan 0.000 0.436 168 S N 6.466 121.813 115.700 -0.588 0.000 2.576 168 S HA 0.162 4.632 4.470 0.001 0.000 0.272 168 S C -1.179 173.324 174.600 -0.161 0.000 1.352 168 S CA -0.629 57.391 58.200 -0.299 0.000 1.021 168 S CB 0.486 63.637 63.200 -0.081 0.000 0.887 168 S HN 0.662 nan 8.310 nan 0.000 0.542 169 P HA -0.155 nan 4.420 nan 0.000 0.220 169 P C 0.428 177.452 177.300 -0.461 0.000 1.144 169 P CA 1.597 64.627 63.100 -0.117 0.000 0.800 169 P CB -0.331 31.348 31.700 -0.035 0.000 0.772 170 D N -2.297 117.902 120.400 -0.336 0.000 2.339 170 D HA -0.069 4.572 4.640 0.001 0.000 0.217 170 D C 0.233 176.361 176.300 -0.287 0.000 1.050 170 D CA -0.479 53.287 54.000 -0.391 0.000 0.856 170 D CB -0.913 39.800 40.800 -0.145 0.000 0.922 170 D HN -0.007 nan 8.370 nan 0.000 0.518 171 F N -0.179 119.818 119.950 0.078 0.000 3.084 171 F HA -0.252 4.275 4.527 0.000 0.000 0.286 171 F C 1.219 177.047 175.800 0.046 0.000 0.855 171 F CA -0.034 58.017 58.000 0.084 0.000 1.091 171 F CB -1.927 37.200 39.000 0.211 0.000 1.177 171 F HN 0.177 nan 8.300 nan 0.000 0.542 172 R N -0.923 119.658 120.500 0.136 0.000 2.206 172 R HA 0.230 4.570 4.340 0.001 0.000 0.198 172 R C 0.594 176.935 176.300 0.067 0.000 0.986 172 R CA 0.871 57.026 56.100 0.093 0.000 1.029 172 R CB 0.148 30.480 30.300 0.052 0.000 0.966 172 R HN 0.245 nan 8.270 nan 0.000 0.487 173 T N 1.443 116.019 114.554 0.037 0.000 2.807 173 T HA 0.458 4.808 4.350 0.001 0.000 0.279 173 T C -0.573 174.126 174.700 -0.002 0.000 0.993 173 T CA -0.405 61.712 62.100 0.028 0.000 0.970 173 T CB 2.790 71.674 68.868 0.026 0.000 0.950 173 T HN -0.268 nan 8.240 nan 0.000 0.441 174 V N 3.856 123.800 119.914 0.049 0.000 2.407 174 V HA 0.635 4.756 4.120 0.001 0.000 0.291 174 V C 0.301 176.473 176.094 0.130 0.000 1.018 174 V CA -0.802 61.540 62.300 0.070 0.000 0.842 174 V CB 1.454 33.370 31.823 0.153 0.000 0.996 174 V HN 1.076 nan 8.190 nan 0.000 0.426 175 T N 3.945 118.573 114.554 0.123 0.000 2.824 175 T HA 0.625 4.975 4.350 0.001 0.000 0.282 175 T C -2.847 171.926 174.700 0.122 0.000 0.993 175 T CA -2.388 59.794 62.100 0.136 0.000 0.967 175 T CB 2.407 71.333 68.868 0.097 0.000 0.960 175 T HN 0.433 nan 8.240 nan 0.000 0.441 176 P HA 0.213 nan 4.420 nan 0.000 0.271 176 P C 0.334 177.509 177.300 -0.207 0.000 1.216 176 P CA -0.528 62.445 63.100 -0.212 0.000 0.771 176 P CB 0.874 32.479 31.700 -0.160 0.000 0.864 177 I N 2.798 123.183 120.570 -0.308 0.000 2.899 177 I HA 0.271 4.441 4.170 0.001 0.000 0.257 177 I C 1.343 177.331 176.117 -0.214 0.000 1.115 177 I CA 0.578 61.770 61.300 -0.181 0.000 1.451 177 I CB -0.159 37.782 38.000 -0.098 0.000 1.251 177 I HN 0.346 nan 8.210 nan 0.000 0.456 178 I N 0.273 120.662 120.570 -0.301 0.000 2.722 178 I HA 0.251 4.421 4.170 0.001 0.000 0.292 178 I C -1.215 174.721 176.117 -0.301 0.000 1.267 178 I CA -0.354 60.794 61.300 -0.254 0.000 1.036 178 I CB 2.167 40.031 38.000 -0.228 0.000 1.281 178 I HN 0.108 nan 8.210 nan 0.000 0.423 179 Q N 3.860 123.532 119.800 -0.213 0.000 2.962 179 Q HA 0.514 4.854 4.340 0.001 0.000 0.282 179 Q C -0.448 175.484 176.000 -0.113 0.000 1.058 179 Q CA -0.983 54.719 55.803 -0.168 0.000 0.854 179 Q CB 1.297 29.968 28.738 -0.112 0.000 1.441 179 Q HN 0.696 nan 8.270 nan 0.000 0.497 180 N N -0.121 118.538 118.700 -0.069 0.000 2.780 180 N HA -0.149 4.592 4.740 0.001 0.000 0.247 180 N C -1.804 173.669 175.510 -0.062 0.000 1.076 180 N CA 0.406 53.425 53.050 -0.051 0.000 0.688 180 N CB -0.946 37.520 38.487 -0.036 0.000 0.957 180 N HN 0.390 nan 8.380 nan 0.000 0.551 181 I N 0.033 120.555 120.570 -0.080 0.000 2.406 181 I HA 0.205 4.375 4.170 0.001 0.000 0.290 181 I C 0.151 176.232 176.117 -0.060 0.000 0.999 181 I CA -0.755 60.492 61.300 -0.089 0.000 1.124 181 I CB 1.752 39.642 38.000 -0.183 0.000 1.289 181 I HN 0.016 nan 8.210 nan 0.000 0.441 182 S N 5.329 121.010 115.700 -0.033 0.000 3.900 182 S HA 0.182 4.652 4.470 0.001 0.000 0.248 182 S C -0.154 174.391 174.600 -0.093 0.000 1.310 182 S CA -0.328 57.839 58.200 -0.054 0.000 0.915 182 S CB -0.515 62.680 63.200 -0.009 0.000 1.588 182 S HN 0.502 nan 8.310 nan 0.000 0.472 183 V N 0.383 120.209 119.914 -0.146 0.000 4.139 183 V HA -0.202 3.918 4.120 0.001 0.000 0.423 183 V C 0.603 176.598 176.094 -0.164 0.000 0.673 183 V CA 0.176 62.304 62.300 -0.287 0.000 1.778 183 V CB -2.450 29.062 31.823 -0.519 0.000 2.178 183 V HN 0.891 nan 8.190 nan 0.000 0.486 184 A N 3.407 126.203 122.820 -0.041 0.000 2.440 184 A HA 0.678 4.998 4.320 0.001 0.000 0.251 184 A C 0.836 178.527 177.584 0.178 0.000 1.089 184 A CA 0.831 52.892 52.037 0.041 0.000 0.779 184 A CB 0.711 19.736 19.000 0.042 0.000 1.022 184 A HN 0.875 nan 8.150 nan 0.000 0.492 185 N N 1.627 120.432 118.700 0.176 0.000 3.420 185 N HA 0.161 4.902 4.740 0.001 0.000 0.211 185 N C 0.858 176.459 175.510 0.153 0.000 1.201 185 N CA 0.845 54.052 53.050 0.261 0.000 1.134 185 N CB -0.016 38.602 38.487 0.218 0.000 1.366 185 N HN 0.733 nan 8.380 nan 0.000 0.606 186 G N 1.110 109.966 108.800 0.093 0.000 2.539 186 G HA2 0.537 4.497 3.960 0.001 0.000 0.258 186 G HA3 0.537 4.497 3.960 0.001 0.000 0.258 186 G C -0.645 174.314 174.900 0.098 0.000 1.202 186 G CA -0.196 44.943 45.100 0.065 0.000 0.851 186 G HN 0.430 nan 8.290 nan 0.000 0.556 187 I N -0.246 120.389 120.570 0.107 0.000 2.842 187 I HA 0.665 4.835 4.170 0.001 0.000 0.297 187 I C -0.887 175.320 176.117 0.151 0.000 1.380 187 I CA -0.731 60.645 61.300 0.127 0.000 1.018 187 I CB 2.093 40.163 38.000 0.117 0.000 1.311 187 I HN 0.916 nan 8.210 nan 0.000 0.439 188 A N 6.379 129.304 122.820 0.176 0.000 2.608 188 A HA 0.723 5.044 4.320 0.001 0.000 0.292 188 A C -2.312 175.389 177.584 0.195 0.000 1.066 188 A CA -0.517 51.644 52.037 0.206 0.000 0.676 188 A CB 1.530 20.667 19.000 0.228 0.000 1.277 188 A HN 0.621 nan 8.150 nan 0.000 0.413 189 L N 1.727 123.048 121.223 0.162 0.000 2.334 189 L HA 0.561 4.902 4.340 0.001 0.000 0.276 189 L C 1.007 177.943 176.870 0.111 0.000 1.014 189 L CA -0.683 54.204 54.840 0.079 0.000 0.815 189 L CB 2.213 44.310 42.059 0.063 0.000 1.268 189 L HN 0.998 nan 8.230 nan 0.000 0.428 190 S N -0.723 115.025 115.700 0.080 0.000 2.596 190 S HA 0.029 4.499 4.470 0.001 0.000 0.260 190 S C 1.302 175.869 174.600 -0.055 0.000 1.336 190 S CA -0.021 58.225 58.200 0.076 0.000 0.993 190 S CB 0.998 64.239 63.200 0.069 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.472 113.004 114.554 -0.129 0.000 2.759 191 T HA -0.188 4.162 4.350 0.001 0.000 0.269 191 T C 1.005 175.711 174.700 0.009 0.000 1.042 191 T CA 1.482 63.476 62.100 -0.176 0.000 1.140 191 T CB -0.931 67.878 68.868 -0.097 0.000 0.864 191 T HN 0.824 nan 8.240 nan 0.000 0.455 192 D N 1.291 121.697 120.400 0.011 0.000 2.340 192 D HA 0.016 4.656 4.640 0.001 0.000 0.220 192 D C 0.621 176.932 176.300 0.019 0.000 1.039 192 D CA 0.060 54.076 54.000 0.027 0.000 0.866 192 D CB -0.739 40.068 40.800 0.011 0.000 0.913 192 D HN 0.678 nan 8.370 nan 0.000 0.523 193 E N -0.542 119.666 120.200 0.014 0.000 2.883 193 E HA -0.284 4.067 4.350 0.001 0.000 0.271 193 E C 0.509 177.077 176.600 -0.052 0.000 1.049 193 E CA 0.755 57.156 56.400 0.002 0.000 0.817 193 E CB -1.451 28.283 29.700 0.058 0.000 1.407 193 E HN 0.468 nan 8.360 nan 0.000 0.434 194 K N 0.106 120.462 120.400 -0.073 0.000 2.353 194 K HA 0.186 4.506 4.320 0.001 0.000 0.195 194 K C 0.212 176.707 176.600 -0.175 0.000 1.031 194 K CA 0.312 56.535 56.287 -0.107 0.000 1.079 194 K CB 1.183 33.633 32.500 -0.083 0.000 0.857 194 K HN -0.093 nan 8.250 nan 0.000 0.535 195 V N 1.960 121.749 119.914 -0.209 0.000 2.588 195 V HA 0.307 4.427 4.120 0.001 0.000 0.304 195 V C -1.284 174.561 176.094 -0.415 0.000 1.042 195 V CA -1.040 61.047 62.300 -0.356 0.000 0.877 195 V CB 1.957 33.529 31.823 -0.418 0.000 0.996 195 V HN -0.000 nan 8.190 nan 0.000 0.425 196 L N 4.886 125.811 121.223 -0.496 0.000 2.333 196 L HA 0.680 5.020 4.340 0.001 0.000 0.280 196 L C -1.316 175.306 176.870 -0.412 0.000 1.004 196 L CA -0.142 54.448 54.840 -0.417 0.000 0.820 196 L CB 1.375 43.165 42.059 -0.448 0.000 1.247 196 L HN 0.647 nan 8.230 nan 0.000 0.416 197 W N 5.015 126.253 121.300 -0.103 0.000 2.469 197 W HA 0.731 5.392 4.660 0.001 0.000 0.320 197 W C -0.779 175.720 176.519 -0.034 0.000 1.086 197 W CA -0.630 56.680 57.345 -0.058 0.000 1.211 197 W CB 1.732 31.168 29.460 -0.040 0.000 1.298 197 W HN 0.231 nan 8.180 nan 0.000 0.525 198 V N 2.238 122.296 119.914 0.240 0.000 2.808 198 V HA 0.515 4.635 4.120 0.001 0.000 0.308 198 V C -0.144 176.087 176.094 0.228 0.000 1.099 198 V CA -1.101 61.295 62.300 0.160 0.000 0.920 198 V CB 1.909 33.748 31.823 0.025 0.000 1.014 198 V HN 0.538 nan 8.190 nan 0.000 0.425 199 T N 0.170 114.826 114.554 0.170 0.000 2.824 199 T HA 0.642 4.992 4.350 0.001 0.000 0.280 199 T C -0.519 174.267 174.700 0.143 0.000 0.995 199 T CA -0.613 61.588 62.100 0.168 0.000 1.009 199 T CB 1.917 70.812 68.868 0.044 0.000 0.955 199 T HN 0.772 nan 8.240 nan 0.000 0.452 200 E N 2.384 122.693 120.200 0.181 0.000 2.101 200 E HA 0.265 4.615 4.350 0.001 0.000 0.260 200 E C 0.534 177.168 176.600 0.055 0.000 0.897 200 E CA -0.540 55.935 56.400 0.125 0.000 0.744 200 E CB 0.614 30.455 29.700 0.235 0.000 1.140 200 E HN 0.783 nan 8.360 nan 0.000 0.419 201 T N 1.662 116.212 114.554 -0.006 0.000 2.674 201 T HA -0.186 4.164 4.350 0.001 0.000 0.265 201 T C 1.767 176.464 174.700 -0.004 0.000 1.039 201 T CA 2.033 64.117 62.100 -0.027 0.000 1.150 201 T CB -0.256 68.584 68.868 -0.046 0.000 0.864 201 T HN 0.644 nan 8.240 nan 0.000 0.427 202 T N -0.457 114.088 114.554 -0.015 0.000 3.160 202 T HA 0.419 4.769 4.350 0.001 0.000 0.257 202 T C 1.448 176.192 174.700 0.074 0.000 1.147 202 T CA 0.594 62.714 62.100 0.033 0.000 1.064 202 T CB -0.141 68.749 68.868 0.036 0.000 0.949 202 T HN 0.328 nan 8.240 nan 0.000 0.526 203 A N 0.883 123.751 122.820 0.079 0.000 2.508 203 A HA 0.410 4.730 4.320 0.001 0.000 0.250 203 A C 0.742 178.407 177.584 0.135 0.000 1.208 203 A CA -0.376 51.725 52.037 0.107 0.000 0.960 203 A CB -0.021 19.040 19.000 0.101 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.466 119.248 118.700 0.137 0.000 2.714 204 N HA -0.133 4.607 4.740 0.001 0.000 0.253 204 N C -0.639 175.049 175.510 0.297 0.000 1.024 204 N CA 1.004 54.187 53.050 0.222 0.000 0.726 204 N CB -0.823 37.803 38.487 0.233 0.000 0.908 204 N HN 0.710 nan 8.380 nan 0.000 0.542 205 R N -0.142 120.489 120.500 0.218 0.000 2.744 205 R HA 0.575 4.915 4.340 0.001 0.000 0.279 205 R C -0.508 175.868 176.300 0.127 0.000 0.977 205 R CA -0.989 55.094 56.100 -0.028 0.000 0.906 205 R CB 1.710 31.799 30.300 -0.353 0.000 1.197 205 R HN 0.067 nan 8.270 nan 0.000 0.463 206 L N 2.310 123.471 121.223 -0.104 0.000 2.296 206 L HA 0.373 4.713 4.340 0.001 0.000 0.286 206 L C -0.831 175.912 176.870 -0.211 0.000 1.023 206 L CA -0.189 54.658 54.840 0.012 0.000 0.812 206 L CB 0.962 42.897 42.059 -0.206 0.000 1.223 206 L HN 0.517 nan 8.230 nan 0.000 0.421 207 H N 5.115 124.203 119.070 0.030 0.000 2.457 207 H HA 0.439 4.996 4.556 0.001 0.000 0.335 207 H C -0.731 174.560 175.328 -0.062 0.000 1.115 207 H CA -0.623 55.401 56.048 -0.040 0.000 1.219 207 H CB 1.934 31.664 29.762 -0.054 0.000 1.471 207 H HN 0.487 nan 8.280 nan 0.000 0.491 208 R N 3.982 124.419 120.500 -0.105 0.000 2.409 208 R HA 0.369 4.710 4.340 0.001 0.000 0.313 208 R C -1.232 174.865 176.300 -0.339 0.000 0.953 208 R CA -0.657 55.183 56.100 -0.432 0.000 0.849 208 R CB 0.546 30.529 30.300 -0.528 0.000 1.171 208 R HN 0.571 nan 8.270 nan 0.000 0.458 209 I N 3.690 124.026 120.570 -0.389 0.000 2.382 209 I HA 0.328 4.498 4.170 0.001 0.000 0.285 209 I C 0.141 176.069 176.117 -0.315 0.000 1.007 209 I CA -0.729 60.400 61.300 -0.286 0.000 1.142 209 I CB 1.938 39.795 38.000 -0.238 0.000 1.289 209 I HN 0.582 nan 8.210 nan 0.000 0.453 210 A N 8.149 130.816 122.820 -0.255 0.000 2.354 210 A HA 0.668 4.989 4.320 0.001 0.000 0.281 210 A C -0.349 177.115 177.584 -0.199 0.000 1.174 210 A CA -0.207 51.693 52.037 -0.229 0.000 0.828 210 A CB 0.169 19.052 19.000 -0.195 0.000 1.099 210 A HN 0.707 nan 8.150 nan 0.000 0.516 211 L N 2.323 123.432 121.223 -0.190 0.000 2.334 211 L HA 0.394 4.734 4.340 0.001 0.000 0.275 211 L C 0.527 177.318 176.870 -0.131 0.000 1.036 211 L CA -0.908 53.837 54.840 -0.159 0.000 0.807 211 L CB 1.121 43.083 42.059 -0.161 0.000 1.231 211 L HN 0.649 nan 8.230 nan 0.000 0.438 212 E N 0.853 120.982 120.200 -0.118 0.000 2.397 212 E HA -0.005 4.345 4.350 0.001 0.000 0.254 212 E C 0.136 176.685 176.600 -0.086 0.000 1.231 212 E CA -0.073 56.267 56.400 -0.100 0.000 0.954 212 E CB 0.619 30.263 29.700 -0.093 0.000 1.024 212 E HN 0.532 nan 8.360 nan 0.000 0.481 213 D N 0.430 120.788 120.400 -0.070 0.000 2.218 213 D HA -0.173 4.468 4.640 0.001 0.000 0.204 213 D C 1.075 177.340 176.300 -0.059 0.000 0.976 213 D CA 1.277 55.243 54.000 -0.056 0.000 0.853 213 D CB -0.025 40.750 40.800 -0.042 0.000 0.939 213 D HN 0.414 nan 8.370 nan 0.000 0.481 214 D N -0.412 119.946 120.400 -0.070 0.000 2.348 214 D HA -0.018 4.623 4.640 0.001 0.000 0.216 214 D C 1.748 177.968 176.300 -0.132 0.000 0.970 214 D CA 0.962 54.913 54.000 -0.080 0.000 0.889 214 D CB -0.602 40.156 40.800 -0.071 0.000 0.912 214 D HN 0.243 nan 8.370 nan 0.000 0.524 215 G N -0.156 108.566 108.800 -0.130 0.000 2.168 215 G HA2 -0.319 3.641 3.960 0.001 0.000 0.263 215 G HA3 -0.319 3.641 3.960 0.001 0.000 0.263 215 G C 0.946 175.713 174.900 -0.221 0.000 0.977 215 G CA 1.255 46.259 45.100 -0.160 0.000 0.659 215 G HN 1.018 nan 8.290 nan 0.000 0.533 216 V N -4.347 115.451 119.914 -0.193 0.000 3.485 216 V HA 0.477 4.598 4.120 0.001 0.000 0.280 216 V C 0.749 176.785 176.094 -0.098 0.000 1.495 216 V CA 0.966 63.171 62.300 -0.159 0.000 1.018 216 V CB 0.624 32.353 31.823 -0.156 0.000 0.818 216 V HN 0.263 nan 8.190 nan 0.000 0.436 217 T N 3.015 117.510 114.554 -0.098 0.000 2.795 217 T HA 0.669 5.019 4.350 0.001 0.000 0.282 217 T C -0.123 174.514 174.700 -0.106 0.000 0.980 217 T CA -0.047 61.999 62.100 -0.089 0.000 1.012 217 T CB 1.789 70.609 68.868 -0.079 0.000 0.936 217 T HN 0.229 nan 8.240 nan 0.000 0.457 218 I N 3.337 123.842 120.570 -0.108 0.000 2.441 218 I HA 0.137 4.308 4.170 0.001 0.000 0.287 218 I C 1.072 177.103 176.117 -0.143 0.000 1.049 218 I CA -0.592 60.632 61.300 -0.127 0.000 1.381 218 I CB 0.740 38.670 38.000 -0.116 0.000 1.409 218 I HN 0.509 nan 8.210 nan 0.000 0.523 219 Q N 7.192 126.888 119.800 -0.174 0.000 2.474 219 Q HA 0.121 4.461 4.340 0.001 0.000 0.256 219 Q C -2.070 173.746 176.000 -0.306 0.000 1.048 219 Q CA -1.446 54.223 55.803 -0.224 0.000 0.922 219 Q CB -0.024 28.572 28.738 -0.237 0.000 1.288 219 Q HN 0.373 nan 8.270 nan 0.000 0.484 220 P HA -0.130 nan 4.420 nan 0.000 0.261 220 P C -0.623 175.997 177.300 -1.134 0.000 1.183 220 P CA 0.337 63.045 63.100 -0.654 0.000 0.761 220 P CB -0.120 31.142 31.700 -0.730 0.000 0.785 221 F N 0.892 120.816 119.950 -0.043 0.000 3.079 221 F HA -0.191 4.337 4.527 0.000 0.000 0.274 221 F C 1.057 176.823 175.800 -0.056 0.000 0.940 221 F CA 0.499 58.473 58.000 -0.043 0.000 0.932 221 F CB -2.881 36.099 39.000 -0.034 0.000 0.891 221 F HN 0.401 nan 8.300 nan 0.000 0.722 222 G N -0.417 108.311 108.800 -0.121 0.000 2.777 222 G HA2 0.381 4.341 3.960 0.001 0.000 0.211 222 G HA3 0.381 4.341 3.960 0.001 0.000 0.211 222 G C 0.620 175.459 174.900 -0.102 0.000 1.149 222 G CA 0.274 45.292 45.100 -0.136 0.000 0.785 222 G HN 1.011 nan 8.290 nan 0.000 0.536 223 A N 1.262 124.046 122.820 -0.060 0.000 2.294 223 A HA 0.650 4.971 4.320 0.001 0.000 0.316 223 A C 0.500 178.076 177.584 -0.013 0.000 1.359 223 A CA 0.043 52.050 52.037 -0.051 0.000 0.956 223 A CB 0.086 19.063 19.000 -0.038 0.000 1.155 223 A HN 0.375 nan 8.150 nan 0.000 0.544 224 T N -0.788 113.739 114.554 -0.045 0.000 2.883 224 T HA 0.750 5.101 4.350 0.001 0.000 0.284 224 T C -0.366 174.266 174.700 -0.113 0.000 1.041 224 T CA -0.646 61.424 62.100 -0.050 0.000 1.007 224 T CB 1.119 69.957 68.868 -0.049 0.000 1.220 224 T HN 0.346 nan 8.240 nan 0.000 0.552 225 I N 2.406 122.885 120.570 -0.151 0.000 2.595 225 I HA 0.286 4.456 4.170 0.001 0.000 0.275 225 I C -1.522 174.466 176.117 -0.214 0.000 1.092 225 I CA -2.195 58.930 61.300 -0.292 0.000 1.145 225 I CB 2.062 39.813 38.000 -0.415 0.000 1.276 225 I HN 0.601 nan 8.210 nan 0.000 0.497 226 P HA -0.102 nan 4.420 nan 0.000 0.226 226 P C -0.290 176.952 177.300 -0.097 0.000 1.153 226 P CA 1.104 64.125 63.100 -0.132 0.000 0.777 226 P CB 0.431 32.074 31.700 -0.096 0.000 0.794 227 Y N -0.953 119.112 120.300 -0.392 0.000 2.513 227 Y HA 0.427 4.977 4.550 0.000 0.000 0.340 227 Y C -1.371 174.195 175.900 -0.556 0.000 1.055 227 Y CA -1.387 56.459 58.100 -0.423 0.000 1.020 227 Y CB 1.255 39.363 38.460 -0.587 0.000 1.301 227 Y HN -0.311 nan 8.280 nan 0.000 0.453 228 Y N 5.863 125.697 120.300 -0.776 0.000 2.356 228 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 228 Y C -0.489 175.024 175.900 -0.644 0.000 0.958 228 Y CA -0.700 57.094 58.100 -0.509 0.000 1.196 228 Y CB 0.460 38.724 38.460 -0.325 0.000 1.137 228 Y HN 0.457 nan 8.280 nan 0.000 0.485 229 F N 0.846 120.756 119.950 -0.068 0.000 2.408 229 F HA 0.404 4.931 4.527 0.000 0.000 0.303 229 F C 0.994 176.825 175.800 0.051 0.000 1.268 229 F CA 0.160 58.211 58.000 0.085 0.000 1.218 229 F CB 0.593 39.704 39.000 0.185 0.000 1.283 229 F HN 0.234 nan 8.300 nan 0.000 0.545 230 T N -0.677 114.069 114.554 0.321 0.000 2.894 230 T HA 0.589 4.939 4.350 0.001 0.000 0.309 230 T C -0.749 174.055 174.700 0.173 0.000 1.208 230 T CA 0.071 62.283 62.100 0.186 0.000 1.016 230 T CB 1.127 70.065 68.868 0.117 0.000 1.192 230 T HN 1.356 nan 8.240 nan 0.000 0.491 231 G N 2.362 111.243 108.800 0.136 0.000 2.675 231 G HA2 0.010 3.970 3.960 0.001 0.000 0.686 231 G HA3 0.010 3.970 3.960 0.001 0.000 0.686 231 G C -0.951 174.035 174.900 0.143 0.000 1.215 231 G CA -0.444 44.732 45.100 0.127 0.000 0.777 231 G HN 1.121 nan 8.290 nan 0.000 0.638 232 H N 1.064 120.159 119.070 0.042 0.000 2.548 232 H HA 0.396 4.952 4.556 0.000 0.000 0.331 232 H C 1.123 176.464 175.328 0.022 0.000 1.093 232 H CA 0.439 56.511 56.048 0.039 0.000 1.367 232 H CB 1.480 31.257 29.762 0.025 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.472 122.438 120.200 -0.390 0.000 2.057 233 E HA 0.203 4.553 4.350 0.001 0.000 0.190 233 E C 0.356 176.902 176.600 -0.090 0.000 0.969 233 E CA 0.608 56.722 56.400 -0.476 0.000 0.812 233 E CB 0.482 29.983 29.700 -0.332 0.000 0.777 233 E HN 0.886 nan 8.360 nan 0.000 0.455 234 G N 0.059 108.835 108.800 -0.040 0.000 2.315 234 G HA2 0.104 4.064 3.960 0.001 0.000 0.294 234 G HA3 0.104 4.064 3.960 0.001 0.000 0.294 234 G C -2.975 171.834 174.900 -0.152 0.000 1.300 234 G CA -0.988 44.078 45.100 -0.055 0.000 0.843 234 G HN -0.116 nan 8.290 nan 0.000 0.527 235 P HA 0.203 nan 4.420 nan 0.000 0.269 235 P C -0.758 176.424 177.300 -0.196 0.000 1.209 235 P CA 0.436 63.214 63.100 -0.538 0.000 0.776 235 P CB 2.108 33.154 31.700 -1.090 0.000 0.876 236 D N 0.768 121.094 120.400 -0.124 0.000 2.876 236 D HA 0.161 4.801 4.640 0.001 0.000 0.197 236 D C -0.097 176.166 176.300 -0.062 0.000 1.304 236 D CA -0.298 53.679 54.000 -0.039 0.000 1.152 236 D CB 0.854 41.665 40.800 0.018 0.000 1.169 236 D HN 0.261 nan 8.370 nan 0.000 0.567 237 S N -0.766 114.867 115.700 -0.112 0.000 2.584 237 S HA 0.382 4.852 4.470 0.001 0.000 0.270 237 S C 0.338 174.808 174.600 -0.217 0.000 1.346 237 S CA -0.416 57.638 58.200 -0.244 0.000 1.018 237 S CB 0.497 63.307 63.200 -0.650 0.000 0.899 237 S HN 0.573 nan 8.310 nan 0.000 0.542 238 C N -0.143 119.056 119.300 -0.169 0.000 3.318 238 C HA 0.950 5.410 4.460 0.001 0.000 0.322 238 C C -0.455 174.568 174.990 0.056 0.000 1.398 238 C CA -1.281 57.720 59.018 -0.029 0.000 1.339 238 C CB 0.272 28.030 27.740 0.030 0.000 1.668 238 C HN 1.201 nan 8.230 nan 0.000 0.462 239 C N 0.913 120.307 119.300 0.157 0.000 3.288 239 C HA 0.888 5.349 4.460 0.001 0.000 0.318 239 C C -0.451 174.730 174.990 0.318 0.000 1.356 239 C CA -0.655 58.506 59.018 0.239 0.000 1.359 239 C CB 0.446 28.348 27.740 0.270 0.000 1.688 239 C HN 1.413 nan 8.230 nan 0.000 0.467 240 I N 0.101 120.856 120.570 0.308 0.000 3.217 240 I HA 0.944 5.114 4.170 0.001 0.000 0.308 240 I C -0.638 175.678 176.117 0.332 0.000 1.091 240 I CA -0.358 61.128 61.300 0.310 0.000 1.013 240 I CB 1.648 39.733 38.000 0.141 0.000 1.250 240 I HN 0.895 nan 8.210 nan 0.000 0.496 241 D N -0.053 120.503 120.400 0.260 0.000 2.497 241 D HA 0.254 4.894 4.640 0.001 0.000 0.243 241 D C 0.591 176.897 176.300 0.010 0.000 1.039 241 D CA -0.332 53.653 54.000 -0.025 0.000 1.052 241 D CB 1.281 42.059 40.800 -0.038 0.000 1.344 241 D HN 0.617 nan 8.370 nan 0.000 0.553 242 S N -1.102 114.567 115.700 -0.053 0.000 2.500 242 S HA -0.145 4.326 4.470 0.001 0.000 0.239 242 S C 0.509 175.135 174.600 0.044 0.000 0.989 242 S CA 0.770 58.988 58.200 0.030 0.000 0.951 242 S CB -0.368 62.832 63.200 -0.001 0.000 0.759 242 S HN 0.445 nan 8.310 nan 0.000 0.523 243 D N 1.164 121.605 120.400 0.067 0.000 2.340 243 D HA 0.178 4.818 4.640 0.001 0.000 0.217 243 D C -0.077 176.262 176.300 0.066 0.000 1.081 243 D CA 0.080 54.128 54.000 0.080 0.000 0.842 243 D CB -0.116 40.780 40.800 0.159 0.000 0.934 243 D HN 0.214 nan 8.370 nan 0.000 0.511 244 D N 0.424 120.861 120.400 0.062 0.000 2.981 244 D HA -0.150 4.490 4.640 0.001 0.000 0.223 244 D C -0.368 175.965 176.300 0.055 0.000 1.151 244 D CA 0.477 54.518 54.000 0.069 0.000 0.827 244 D CB -0.989 39.861 40.800 0.085 0.000 1.101 244 D HN 0.291 nan 8.370 nan 0.000 0.426 245 N N 0.592 119.328 118.700 0.060 0.000 2.513 245 N HA 0.352 5.093 4.740 0.001 0.000 0.274 245 N C 0.229 175.695 175.510 -0.072 0.000 1.189 245 N CA -0.134 52.881 53.050 -0.058 0.000 0.975 245 N CB 1.307 39.740 38.487 -0.089 0.000 1.157 245 N HN 0.242 nan 8.380 nan 0.000 0.465 246 L N 2.401 123.457 121.223 -0.278 0.000 2.296 246 L HA 0.378 4.718 4.340 0.001 0.000 0.286 246 L C -1.185 175.584 176.870 -0.169 0.000 1.023 246 L CA -0.747 53.941 54.840 -0.253 0.000 0.812 246 L CB 0.597 42.248 42.059 -0.679 0.000 1.223 246 L HN 0.504 nan 8.230 nan 0.000 0.421 247 Y N 3.790 124.118 120.300 0.046 0.000 2.334 247 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 247 Y C -0.037 175.893 175.900 0.050 0.000 0.960 247 Y CA -0.766 57.374 58.100 0.066 0.000 1.164 247 Y CB 1.852 40.341 38.460 0.049 0.000 1.155 247 Y HN 0.162 nan 8.280 nan 0.000 0.478 248 V N 4.020 124.048 119.914 0.191 0.000 2.409 248 V HA 0.668 4.788 4.120 0.001 0.000 0.291 248 V C 0.332 176.472 176.094 0.076 0.000 1.020 248 V CA -0.940 61.442 62.300 0.136 0.000 0.848 248 V CB 1.001 32.970 31.823 0.242 0.000 0.990 248 V HN 0.925 nan 8.190 nan 0.000 0.430 252 G N 3.708 112.105 108.800 -0.671 0.000 2.179 252 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 252 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 252 G C 0.408 175.185 174.900 -0.205 0.000 0.977 252 G CA 0.677 45.486 45.100 -0.484 0.000 0.641 252 G HN 0.624 nan 8.290 nan 0.000 0.533 253 Q N -0.608 119.105 119.800 -0.146 0.000 2.189 253 Q HA 0.420 4.760 4.340 0.001 0.000 0.223 253 Q C 1.538 177.500 176.000 -0.063 0.000 0.828 253 Q CA 0.159 55.923 55.803 -0.065 0.000 0.967 253 Q CB 1.149 29.875 28.738 -0.021 0.000 1.139 253 Q HN 1.457 nan 8.270 nan 0.000 0.497 254 G N 3.062 111.807 108.800 -0.092 0.000 2.366 254 G HA2 -0.320 3.640 3.960 0.001 0.000 0.299 254 G HA3 -0.320 3.640 3.960 0.001 0.000 0.299 254 G C -0.097 174.750 174.900 -0.088 0.000 1.020 254 G CA 1.068 46.111 45.100 -0.096 0.000 1.026 254 G HN 0.432 nan 8.290 nan 0.000 0.512 255 R N -2.996 117.466 120.500 -0.064 0.000 2.741 255 R HA 0.757 5.098 4.340 0.001 0.000 0.276 255 R C -1.540 174.748 176.300 -0.020 0.000 1.028 255 R CA -1.155 54.916 56.100 -0.048 0.000 0.865 255 R CB 1.185 31.471 30.300 -0.024 0.000 1.268 255 R HN 0.436 nan 8.270 nan 0.000 0.475 256 V N 1.638 121.545 119.914 -0.011 0.000 2.638 256 V HA 0.480 4.600 4.120 0.001 0.000 0.306 256 V C -0.657 175.441 176.094 0.008 0.000 1.052 256 V CA -0.769 61.543 62.300 0.019 0.000 0.885 256 V CB 1.867 33.709 31.823 0.031 0.000 0.999 256 V HN 0.527 nan 8.190 nan 0.000 0.424 257 L N 4.518 125.758 121.223 0.028 0.000 2.325 257 L HA 0.731 5.072 4.340 0.001 0.000 0.278 257 L C -0.799 175.923 176.870 -0.247 0.000 1.023 257 L CA -0.813 53.958 54.840 -0.114 0.000 0.811 257 L CB 2.141 44.179 42.059 -0.035 0.000 1.249 257 L HN 0.385 nan 8.230 nan 0.000 0.431 258 V N 2.439 122.056 119.914 -0.496 0.000 2.495 258 V HA 0.500 4.620 4.120 0.001 0.000 0.298 258 V C -0.625 174.997 176.094 -0.787 0.000 1.031 258 V CA -0.589 61.388 62.300 -0.539 0.000 0.871 258 V CB 1.630 33.219 31.823 -0.390 0.000 0.988 258 V HN 0.395 nan 8.190 nan 0.000 0.432 259 F N 2.484 122.186 119.950 -0.413 0.000 2.561 259 F HA 0.585 5.112 4.527 0.001 0.000 0.321 259 F C 0.518 176.102 175.800 -0.361 0.000 1.065 259 F CA -0.873 56.896 58.000 -0.385 0.000 0.934 259 F CB 1.632 40.350 39.000 -0.471 0.000 1.215 259 F HN 0.645 nan 8.300 nan 0.000 0.471 260 N N 0.746 119.412 118.700 -0.056 0.000 2.418 260 N HA 0.155 4.895 4.740 0.001 0.000 0.283 260 N C 0.545 176.077 175.510 0.037 0.000 1.267 260 N CA -0.706 52.307 53.050 -0.061 0.000 0.975 260 N CB 0.246 38.710 38.487 -0.039 0.000 1.167 260 N HN 0.692 nan 8.380 nan 0.000 0.581 261 K N -0.697 119.755 120.400 0.087 0.000 2.281 261 K HA -0.084 4.236 4.320 0.001 0.000 0.203 261 K C 0.982 177.797 176.600 0.359 0.000 1.046 261 K CA 1.094 57.517 56.287 0.225 0.000 0.938 261 K CB -0.113 32.478 32.500 0.151 0.000 0.737 261 K HN 0.405 nan 8.250 nan 0.000 0.458 262 R N 0.096 120.774 120.500 0.297 0.000 2.317 262 R HA 0.070 4.410 4.340 0.001 0.000 0.208 262 R C 0.537 177.080 176.300 0.405 0.000 0.914 262 R CA 0.463 56.774 56.100 0.352 0.000 1.060 262 R CB 0.460 30.972 30.300 0.353 0.000 1.015 262 R HN 0.572 nan 8.270 nan 0.000 0.498 263 G N 0.375 109.408 108.800 0.388 0.000 2.132 263 G HA2 -0.293 3.667 3.960 0.001 0.000 0.234 263 G HA3 -0.293 3.667 3.960 0.001 0.000 0.234 263 G C -0.357 174.573 174.900 0.049 0.000 0.989 263 G CA -0.301 44.912 45.100 0.188 0.000 0.676 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 Y N 1.270 121.646 120.300 0.127 0.000 2.323 264 Y HA 0.500 5.050 4.550 0.000 0.000 0.331 264 Y C -1.579 174.311 175.900 -0.018 0.000 1.092 264 Y CA -2.175 55.977 58.100 0.086 0.000 1.150 264 Y CB 1.695 40.176 38.460 0.034 0.000 1.200 264 Y HN -0.005 nan 8.280 nan 0.000 0.472 265 P HA 0.085 nan 4.420 nan 0.000 0.271 265 P C 0.120 177.267 177.300 -0.256 0.000 1.216 265 P CA 0.407 63.190 63.100 -0.529 0.000 0.771 265 P CB 1.014 32.375 31.700 -0.564 0.000 0.864 266 I N -0.359 120.025 120.570 -0.310 0.000 4.541 266 I HA 0.536 4.706 4.170 0.001 0.000 0.337 266 I C 0.290 176.414 176.117 0.012 0.000 1.338 266 I CA -0.354 60.855 61.300 -0.151 0.000 1.244 266 I CB 0.925 38.764 38.000 -0.268 0.000 1.417 266 I HN 0.340 nan 8.210 nan 0.000 0.501 267 G N 1.127 109.887 108.800 -0.066 0.000 2.646 267 G HA2 0.565 4.526 3.960 0.001 0.000 0.291 267 G HA3 0.565 4.526 3.960 0.001 0.000 0.291 267 G C -2.249 172.593 174.900 -0.096 0.000 1.445 267 G CA -0.432 44.693 45.100 0.040 0.000 0.814 267 G HN 0.191 nan 8.290 nan 0.000 0.495 268 Q N -0.046 119.714 119.800 -0.067 0.000 2.284 268 Q HA 0.617 4.957 4.340 0.001 0.000 0.269 268 Q C -1.665 174.300 176.000 -0.059 0.000 1.026 268 Q CA -0.702 55.059 55.803 -0.070 0.000 0.831 268 Q CB 2.250 30.957 28.738 -0.052 0.000 1.322 268 Q HN 0.524 nan 8.270 nan 0.000 0.419 269 I N 4.810 125.348 120.570 -0.052 0.000 2.410 269 I HA 0.358 4.529 4.170 0.001 0.000 0.286 269 I C -0.680 175.398 176.117 -0.064 0.000 1.009 269 I CA -0.610 60.654 61.300 -0.059 0.000 1.111 269 I CB 1.376 39.345 38.000 -0.052 0.000 1.262 269 I HN 0.456 nan 8.210 nan 0.000 0.443 270 L N 6.025 127.205 121.223 -0.071 0.000 2.343 270 L HA 0.529 4.869 4.340 0.001 0.000 0.275 270 L C -0.306 176.476 176.870 -0.147 0.000 1.056 270 L CA -0.931 53.858 54.840 -0.086 0.000 0.804 270 L CB 1.392 43.415 42.059 -0.060 0.000 1.203 270 L HN 0.370 nan 8.230 nan 0.000 0.440 271 I N 2.760 123.210 120.570 -0.200 0.000 2.353 271 I HA 0.321 4.492 4.170 0.001 0.000 0.293 271 I C -2.080 173.881 176.117 -0.260 0.000 0.992 271 I CA -2.558 58.514 61.300 -0.381 0.000 1.268 271 I CB 1.053 38.784 38.000 -0.448 0.000 1.387 271 I HN 0.217 nan 8.210 nan 0.000 0.478 272 P HA 0.146 nan 4.420 nan 0.000 0.264 272 P C 0.835 178.118 177.300 -0.027 0.000 1.183 272 P CA 0.705 63.763 63.100 -0.071 0.000 0.763 272 P CB 0.548 32.265 31.700 0.029 0.000 0.807 273 G N 3.249 112.059 108.800 0.016 0.000 2.176 273 G HA2 -0.333 3.627 3.960 0.001 0.000 0.253 273 G HA3 -0.333 3.627 3.960 0.001 0.000 0.253 273 G C 1.255 176.209 174.900 0.090 0.000 0.979 273 G CA 0.447 45.596 45.100 0.082 0.000 0.641 273 G HN 0.659 nan 8.290 nan 0.000 0.530 274 R N 0.305 120.816 120.500 0.017 0.000 2.091 274 R HA -0.074 4.267 4.340 0.001 0.000 0.238 274 R C 1.572 177.874 176.300 0.002 0.000 1.136 274 R CA 1.821 57.919 56.100 -0.004 0.000 0.959 274 R CB -0.643 29.636 30.300 -0.035 0.000 0.856 274 R HN 0.295 nan 8.270 nan 0.000 0.437 275 D N 1.134 121.541 120.400 0.012 0.000 2.182 275 D HA -0.136 4.504 4.640 0.001 0.000 0.201 275 D C 1.032 177.338 176.300 0.009 0.000 0.986 275 D CA 1.318 55.324 54.000 0.010 0.000 0.847 275 D CB -0.045 40.763 40.800 0.015 0.000 0.942 275 D HN 0.440 nan 8.370 nan 0.000 0.467 276 E N -0.888 119.331 120.200 0.031 0.000 2.479 276 E HA 0.274 4.624 4.350 0.001 0.000 0.193 276 E C 1.270 177.799 176.600 -0.118 0.000 1.049 276 E CA 0.375 56.783 56.400 0.013 0.000 0.870 276 E CB 0.476 30.256 29.700 0.134 0.000 0.944 276 E HN 0.247 nan 8.360 nan 0.000 0.492 277 G N 0.448 109.187 108.800 -0.102 0.000 2.157 277 G HA2 -0.243 3.717 3.960 0.001 0.000 0.239 277 G HA3 -0.243 3.717 3.960 0.001 0.000 0.239 277 G C 0.133 174.903 174.900 -0.217 0.000 0.982 277 G CA -0.113 44.890 45.100 -0.162 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.225 122.622 120.500 -0.171 0.000 4.680 281 R HA 0.178 4.518 4.340 0.001 0.000 0.222 281 R C 0.252 176.547 176.300 -0.009 0.000 1.803 281 R CA -0.107 55.868 56.100 -0.210 0.000 1.560 281 R CB 0.019 30.274 30.300 -0.075 0.000 1.412 281 R HN 0.167 nan 8.270 nan 0.000 0.815 282 S N -0.144 115.540 115.700 -0.027 0.000 2.430 282 S HA 0.039 4.509 4.470 0.001 0.000 0.282 282 S C 1.290 175.961 174.600 0.119 0.000 1.186 282 S CA -0.598 57.622 58.200 0.034 0.000 1.060 282 S CB 1.251 64.439 63.200 -0.020 0.000 0.966 282 S HN 0.473 nan 8.310 nan 0.000 0.501 283 T N -1.066 113.578 114.554 0.150 0.000 2.971 283 T HA 0.270 4.620 4.350 0.001 0.000 0.252 283 T C 0.099 174.874 174.700 0.125 0.000 1.022 283 T CA 0.051 62.251 62.100 0.166 0.000 0.980 283 T CB -0.305 68.663 68.868 0.168 0.000 1.044 283 T HN 0.775 nan 8.240 nan 0.000 0.501 284 H N 1.415 120.511 119.070 0.043 0.000 3.086 284 H HA 0.510 5.066 4.556 0.001 0.000 0.353 284 H C -3.203 172.132 175.328 0.011 0.000 1.134 284 H CA -1.269 54.797 56.048 0.030 0.000 1.248 284 H CB 2.930 32.704 29.762 0.021 0.000 1.878 284 H HN 0.012 nan 8.280 nan 0.000 0.527 285 P HA 0.335 nan 4.420 nan 0.000 0.304 285 P C -1.561 175.800 177.300 0.101 0.000 1.381 285 P CA -0.885 62.235 63.100 0.035 0.000 0.995 285 P CB 2.918 34.606 31.700 -0.020 0.000 1.194 286 Q N 1.393 121.161 119.800 -0.053 0.000 2.438 286 Q HA 0.494 4.834 4.340 0.001 0.000 0.272 286 Q C -1.971 173.990 176.000 -0.065 0.000 0.994 286 Q CA -0.329 55.523 55.803 0.083 0.000 0.887 286 Q CB 1.113 30.021 28.738 0.282 0.000 1.432 286 Q HN 0.254 nan 8.270 nan 0.000 0.392 287 F N 2.629 122.588 119.950 0.014 0.000 2.385 287 F HA 0.494 5.021 4.527 0.000 0.000 0.336 287 F C 0.606 176.105 175.800 -0.503 0.000 1.100 287 F CA -0.561 57.322 58.000 -0.196 0.000 1.116 287 F CB 0.854 39.720 39.000 -0.224 0.000 1.166 287 F HN 0.427 nan 8.300 nan 0.000 0.511 288 I N 5.189 125.493 120.570 -0.443 0.000 2.517 288 I HA 0.098 4.268 4.170 0.001 0.000 0.285 288 I C -2.055 173.709 176.117 -0.588 0.000 1.106 288 I CA -1.701 59.045 61.300 -0.924 0.000 1.402 288 I CB 0.421 38.150 38.000 -0.450 0.000 1.399 288 I HN 0.263 nan 8.210 nan 0.000 0.535 289 P HA -0.081 nan 4.420 nan 0.000 0.263 289 P C 0.808 177.910 177.300 -0.329 0.000 1.168 289 P CA 0.862 63.684 63.100 -0.464 0.000 0.759 289 P CB 0.423 31.931 31.700 -0.320 0.000 0.782 290 G N 1.007 109.604 108.800 -0.337 0.000 2.189 290 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 290 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 290 G C 0.395 175.190 174.900 -0.175 0.000 0.975 290 G CA 0.590 45.554 45.100 -0.227 0.000 0.644 290 G HN 0.834 nan 8.290 nan 0.000 0.537 291 T N -1.140 113.302 114.554 -0.186 0.000 2.864 291 T HA 0.566 4.916 4.350 0.001 0.000 0.289 291 T C 1.007 175.643 174.700 -0.108 0.000 1.082 291 T CA 0.230 62.254 62.100 -0.127 0.000 1.009 291 T CB 0.887 69.695 68.868 -0.100 0.000 1.234 291 T HN 0.519 nan 8.240 nan 0.000 0.526 292 N N 0.773 119.443 118.700 -0.050 0.000 2.235 292 N HA 0.128 4.868 4.740 0.001 0.000 0.209 292 N C 0.231 175.851 175.510 0.182 0.000 1.122 292 N CA -0.480 52.589 53.050 0.031 0.000 0.845 292 N CB 0.407 38.877 38.487 -0.029 0.000 1.004 292 N HN 0.432 nan 8.380 nan 0.000 0.499 293 Q N 1.542 121.383 119.800 0.067 0.000 2.295 293 Q HA 0.202 4.543 4.340 0.001 0.000 0.259 293 Q C -1.173 174.706 176.000 -0.201 0.000 0.976 293 Q CA -0.712 55.041 55.803 -0.084 0.000 0.923 293 Q CB 0.809 29.460 28.738 -0.146 0.000 1.185 293 Q HN 0.339 nan 8.270 nan 0.000 0.410 294 L N 5.269 126.248 121.223 -0.406 0.000 2.325 294 L HA 0.461 4.802 4.340 0.001 0.000 0.279 294 L C -1.116 175.474 176.870 -0.466 0.000 1.054 294 L CA -0.388 54.032 54.840 -0.702 0.000 0.804 294 L CB 1.186 42.712 42.059 -0.889 0.000 1.200 294 L HN 0.613 nan 8.230 nan 0.000 0.436 295 I N 6.065 126.401 120.570 -0.390 0.000 2.441 295 I HA 0.431 4.601 4.170 0.001 0.000 0.295 295 I C -0.294 175.737 176.117 -0.142 0.000 0.994 295 I CA -0.397 60.727 61.300 -0.293 0.000 1.144 295 I CB 1.528 39.374 38.000 -0.257 0.000 1.314 295 I HN 0.525 nan 8.210 nan 0.000 0.445 296 I N 5.389 125.933 120.570 -0.044 0.000 2.499 296 I HA 0.349 4.519 4.170 0.001 0.000 0.288 296 I C -0.210 175.985 176.117 0.131 0.000 1.048 296 I CA -0.641 60.683 61.300 0.040 0.000 1.062 296 I CB 2.156 40.175 38.000 0.031 0.000 1.238 296 I HN 0.618 nan 8.210 nan 0.000 0.426 297 C N 2.846 122.217 119.300 0.118 0.000 2.358 297 C HA 0.917 5.377 4.460 0.001 0.000 0.342 297 C C 0.184 175.259 174.990 0.141 0.000 1.234 297 C CA -0.474 58.618 59.018 0.124 0.000 1.969 297 C CB 0.927 28.701 27.740 0.057 0.000 2.346 297 C HN 0.841 nan 8.230 nan 0.000 0.525 298 S N 1.349 117.151 115.700 0.170 0.000 2.625 298 S HA 0.821 5.291 4.470 0.001 0.000 0.271 298 S C -1.360 173.317 174.600 0.129 0.000 1.161 298 S CA -0.535 57.750 58.200 0.142 0.000 0.820 298 S CB 1.630 64.909 63.200 0.133 0.000 1.137 298 S HN 1.234 nan 8.310 nan 0.000 0.470 299 N N 0.150 118.906 118.700 0.094 0.000 2.416 299 N HA 0.495 5.235 4.740 0.001 0.000 0.276 299 N C -1.538 174.023 175.510 0.085 0.000 1.261 299 N CA -0.658 52.441 53.050 0.081 0.000 0.790 299 N CB 1.537 40.055 38.487 0.052 0.000 1.554 299 N HN 0.365 nan 8.380 nan 0.000 0.481 300 D N 0.308 120.766 120.400 0.095 0.000 2.643 300 D HA 0.359 5.000 4.640 0.001 0.000 0.244 300 D C 0.798 177.161 176.300 0.105 0.000 1.257 300 D CA -0.368 53.701 54.000 0.115 0.000 0.831 300 D CB -0.227 40.666 40.800 0.156 0.000 1.043 300 D HN 0.631 nan 8.370 nan 0.000 0.488 301 I N 0.301 120.931 120.570 0.100 0.000 2.145 301 I HA -0.264 3.906 4.170 0.001 0.000 0.244 301 I C 1.244 177.421 176.117 0.099 0.000 1.075 301 I CA 1.148 62.516 61.300 0.115 0.000 1.332 301 I CB -0.149 37.948 38.000 0.162 0.000 1.033 301 I HN 0.211 nan 8.210 nan 0.000 0.410 305 G N -0.713 108.136 108.800 0.083 0.000 2.915 305 G HA2 0.506 4.466 3.960 0.001 0.000 0.337 305 G HA3 0.506 4.466 3.960 0.001 0.000 0.337 305 G C 0.680 175.619 174.900 0.065 0.000 1.477 305 G CA 0.943 46.087 45.100 0.074 0.000 0.916 305 G HN 2.475 nan 8.290 nan 0.000 0.550 306 G N -1.322 107.506 108.800 0.048 0.000 3.305 306 G HA2 0.552 4.512 3.960 0.001 0.000 0.649 306 G HA3 0.552 4.512 3.960 0.001 0.000 0.649 306 G C -0.351 174.566 174.900 0.028 0.000 1.255 306 G CA 0.595 45.713 45.100 0.029 0.000 1.137 306 G HN 1.864 nan 8.290 nan 0.000 0.535 310 Y N 0.696 121.045 120.300 0.081 0.000 2.596 310 Y HA 0.807 5.358 4.550 0.001 0.000 0.326 310 Y C 0.595 176.472 175.900 -0.040 0.000 1.167 310 Y CA -0.549 57.585 58.100 0.057 0.000 1.246 310 Y CB 2.154 40.621 38.460 0.012 0.000 1.347 310 Y HN 0.466 nan 8.280 nan 0.000 0.515 311 T N 0.720 115.336 114.554 0.102 0.000 2.853 311 T HA 0.721 5.072 4.350 0.001 0.000 0.311 311 T C -1.741 172.912 174.700 -0.078 0.000 1.307 311 T CA -0.459 61.573 62.100 -0.113 0.000 1.019 311 T CB 0.819 69.496 68.868 -0.318 0.000 1.264 311 T HN 0.904 nan 8.240 nan 0.000 0.497 312 V N 0.908 120.730 119.914 -0.153 0.000 3.279 312 V HA 0.720 4.841 4.120 0.001 0.000 0.296 312 V C -1.608 174.378 176.094 -0.181 0.000 1.470 312 V CA -1.288 60.928 62.300 -0.139 0.000 1.065 312 V CB 2.027 33.770 31.823 -0.134 0.000 1.124 312 V HN 0.822 nan 8.190 nan 0.000 0.461 313 N N 1.215 119.806 118.700 -0.181 0.000 2.419 313 N HA 0.664 5.404 4.740 0.001 0.000 0.277 313 N C 0.218 175.603 175.510 -0.209 0.000 1.006 313 N CA 0.484 53.429 53.050 -0.174 0.000 0.923 313 N CB 2.006 40.378 38.487 -0.193 0.000 1.140 313 N HN 1.219 nan 8.380 nan 0.000 0.488 314 G N 0.370 109.141 108.800 -0.048 0.000 2.535 314 G HA2 0.269 4.230 3.960 0.001 0.000 0.282 314 G HA3 0.269 4.230 3.960 0.001 0.000 0.282 314 G C 0.592 175.430 174.900 -0.103 0.000 1.350 314 G CA -0.373 44.759 45.100 0.053 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.574 120.566 119.950 0.070 0.000 2.234 315 F HA 0.294 4.821 4.527 0.000 0.000 0.299 315 F C 1.665 177.400 175.800 -0.109 0.000 1.087 315 F CA 1.567 59.433 58.000 -0.224 0.000 1.340 315 F CB 0.043 38.819 39.000 -0.373 0.000 1.031 315 F HN 0.516 nan 8.300 nan 0.000 0.500 316 A N -0.977 121.938 122.820 0.158 0.000 2.588 316 A HA 0.505 4.825 4.320 0.001 0.000 0.290 316 A C -0.678 176.776 177.584 -0.216 0.000 1.136 316 A CA -1.026 51.028 52.037 0.030 0.000 0.681 316 A CB 0.775 19.838 19.000 0.105 0.000 1.282 316 A HN -0.061 nan 8.150 nan 0.000 0.421 317 K N 0.371 120.636 120.400 -0.226 0.000 2.319 317 K HA 0.375 4.695 4.320 0.001 0.000 0.265 317 K C 0.850 177.065 176.600 -0.642 0.000 1.000 317 K CA 0.515 56.583 56.287 -0.366 0.000 0.943 317 K CB 0.474 32.846 32.500 -0.212 0.000 0.950 317 K HN 0.878 nan 8.250 nan 0.000 0.485 318 G N 0.800 109.114 108.800 -0.810 0.000 2.690 318 G HA2 -0.089 3.871 3.960 0.001 0.000 0.239 318 G HA3 -0.089 3.871 3.960 0.001 0.000 0.239 318 G C -0.573 174.137 174.900 -0.316 0.000 1.233 318 G CA -0.082 44.557 45.100 -0.767 0.000 0.847 318 G HN 0.694 nan 8.290 nan 0.000 0.588 319 H N -0.038 118.904 119.070 -0.213 0.000 2.525 319 H HA 0.273 4.830 4.556 0.001 0.000 0.339 319 H C 0.307 175.604 175.328 -0.051 0.000 1.109 319 H CA -0.397 55.605 56.048 -0.077 0.000 1.352 319 H CB 0.980 30.768 29.762 0.043 0.000 1.461 319 H HN 0.214 nan 8.280 nan 0.000 0.533 320 Q N 4.287 123.670 119.800 -0.694 0.000 2.641 320 Q HA 0.108 4.448 4.340 0.001 0.000 0.225 320 Q C 0.531 176.291 176.000 -0.399 0.000 1.309 320 Q CA -0.020 55.501 55.803 -0.470 0.000 0.935 320 Q CB 0.040 28.620 28.738 -0.262 0.000 1.557 320 Q HN 0.757 nan 8.270 nan 0.000 0.563 321 S N 1.274 117.034 115.700 0.099 0.000 2.299 321 S HA -0.058 4.413 4.470 0.001 0.000 0.237 321 S C 0.939 175.749 174.600 0.349 0.000 1.437 321 S CA 0.496 58.881 58.200 0.308 0.000 2.272 321 S CB -0.115 63.375 63.200 0.482 0.000 0.360 321 S HN 0.663 nan 8.310 nan 0.000 0.351 322 F N 2.026 122.035 119.950 0.098 0.000 2.557 322 F HA 0.194 4.721 4.527 0.000 0.000 0.278 322 F C 2.291 177.970 175.800 -0.201 0.000 1.051 322 F CA 0.362 58.332 58.000 -0.051 0.000 1.357 322 F CB -0.584 38.349 39.000 -0.112 0.000 1.104 322 F HN 0.368 nan 8.300 nan 0.000 0.654 323 Q N -0.163 119.409 119.800 -0.380 0.000 2.541 323 Q HA -0.131 4.210 4.340 0.001 0.000 0.215 323 Q C 0.339 175.891 176.000 -0.746 0.000 0.977 323 Q CA 1.363 56.784 55.803 -0.636 0.000 0.934 323 Q CB -1.027 27.337 28.738 -0.624 0.000 0.988 323 Q HN 0.538 nan 8.270 nan 0.000 0.521 324 F N -0.457 119.438 119.950 -0.092 0.000 2.706 324 F HA 0.376 4.903 4.527 0.001 0.000 0.313 324 F C 0.241 175.982 175.800 -0.097 0.000 1.096 324 F CA -0.559 57.398 58.000 -0.072 0.000 1.219 324 F CB 0.713 39.682 39.000 -0.051 0.000 1.051 324 F HN -0.039 nan 8.300 nan 0.000 0.568 325 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 325 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 325 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481