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 3h9s_1_E DATA FIRST_RESID 1 DATA SEQUENCE NAGVTQTPKF QVLKTGQSMT LQcAQDMNHE YMSWYRQDPG MGLRLIHYSV DATA SEQUENCE GAGITDQGEV PNGXYNVSRS TTEDFPLRLL SAAPSQTSVY FcASRPGLAG DATA SEQUENCE GRPXEQYFGP GTRLTTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQDPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.442 175.510 -0.114 0.000 1.280 1 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 1 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 2 A N 1.161 123.931 122.820 -0.084 0.000 2.225 2 A HA 0.309 4.621 4.320 -0.012 0.000 0.222 2 A C 1.660 179.195 177.584 -0.082 0.000 1.170 2 A CA 2.378 54.373 52.037 -0.070 0.000 0.672 2 A CB -1.636 17.335 19.000 -0.048 0.000 0.802 2 A HN 1.632 nan 8.150 nan 0.000 0.481 3 G N -2.811 105.912 108.800 -0.127 0.000 2.593 3 G HA2 -0.085 3.867 3.960 -0.012 0.000 0.237 3 G HA3 -0.085 3.867 3.960 -0.012 0.000 0.237 3 G C -0.200 174.644 174.900 -0.094 0.000 1.312 3 G CA -0.313 44.701 45.100 -0.143 0.000 0.896 3 G HN 1.126 nan 8.290 nan 0.000 0.574 4 V N 1.796 121.680 119.914 -0.050 0.000 2.488 4 V HA 0.559 4.672 4.120 -0.012 0.000 0.277 4 V C 1.139 177.235 176.094 0.004 0.000 1.046 4 V CA 0.549 62.839 62.300 -0.018 0.000 0.986 4 V CB 0.546 32.377 31.823 0.014 0.000 0.989 4 V HN 1.345 nan 8.190 nan 0.000 0.475 5 T N 2.709 117.264 114.554 0.002 0.000 2.925 5 T HA 0.765 5.108 4.350 -0.012 0.000 0.285 5 T C -0.673 174.046 174.700 0.032 0.000 1.021 5 T CA -0.822 61.289 62.100 0.018 0.000 1.042 5 T CB 1.923 70.798 68.868 0.013 0.000 1.037 5 T HN 0.837 nan 8.240 nan 0.000 0.481 6 Q N 0.421 120.247 119.800 0.044 0.000 2.295 6 Q HA 0.549 4.882 4.340 -0.012 0.000 0.268 6 Q C -1.841 174.190 176.000 0.050 0.000 1.010 6 Q CA -0.745 55.099 55.803 0.068 0.000 0.856 6 Q CB 2.145 30.942 28.738 0.099 0.000 1.349 6 Q HN 0.639 nan 8.270 nan 0.000 0.412 7 T N 3.769 118.360 114.554 0.062 0.000 2.876 7 T HA 0.671 5.014 4.350 -0.012 0.000 0.289 7 T C -2.687 172.033 174.700 0.034 0.000 1.014 7 T CA -1.514 60.605 62.100 0.032 0.000 0.986 7 T CB 1.850 70.739 68.868 0.036 0.000 1.021 7 T HN 0.571 nan 8.240 nan 0.000 0.458 8 P HA 0.429 nan 4.420 nan 0.000 0.281 8 P C 0.074 177.305 177.300 -0.114 0.000 1.281 8 P CA -0.557 62.525 63.100 -0.029 0.000 0.811 8 P CB 1.404 33.098 31.700 -0.011 0.000 1.154 9 K N -0.496 119.785 120.400 -0.199 0.000 2.076 9 K HA 0.107 4.420 4.320 -0.012 0.000 0.204 9 K C 0.278 176.399 176.600 -0.797 0.000 1.051 9 K CA 1.239 57.236 56.287 -0.484 0.000 0.949 9 K CB -0.181 31.997 32.500 -0.536 0.000 0.726 9 K HN 0.345 nan 8.250 nan 0.000 0.443 10 F N 0.259 119.959 119.950 -0.416 0.000 2.563 10 F HA 0.401 4.921 4.527 -0.012 0.000 0.316 10 F C -0.464 175.220 175.800 -0.193 0.000 1.076 10 F CA -1.063 56.644 58.000 -0.489 0.000 0.921 10 F CB 2.179 40.700 39.000 -0.798 0.000 1.209 10 F HN -0.238 nan 8.300 nan 0.000 0.462 11 Q N 1.432 121.328 119.800 0.160 0.000 2.320 11 Q HA 0.657 4.990 4.340 -0.012 0.000 0.272 11 Q C -2.041 174.094 176.000 0.226 0.000 1.023 11 Q CA -0.592 55.311 55.803 0.167 0.000 0.855 11 Q CB 2.350 31.134 28.738 0.076 0.000 1.367 11 Q HN 0.452 nan 8.270 nan 0.000 0.406 12 V N 4.262 124.257 119.914 0.135 0.000 2.483 12 V HA 0.689 4.802 4.120 -0.012 0.000 0.295 12 V C -0.297 175.848 176.094 0.084 0.000 1.035 12 V CA -0.644 61.708 62.300 0.087 0.000 0.896 12 V CB 1.330 33.184 31.823 0.052 0.000 0.986 12 V HN 0.749 nan 8.190 nan 0.000 0.447 13 L N 3.569 124.845 121.223 0.088 0.000 2.393 13 L HA 0.625 4.957 4.340 -0.012 0.000 0.260 13 L C -0.273 176.651 176.870 0.090 0.000 1.002 13 L CA -0.875 54.010 54.840 0.076 0.000 0.818 13 L CB 2.602 44.693 42.059 0.054 0.000 1.369 13 L HN 0.788 nan 8.230 nan 0.000 0.412 14 K N -0.167 120.282 120.400 0.082 0.000 2.087 14 K HA 0.491 4.803 4.320 -0.012 0.000 0.255 14 K C -0.610 176.023 176.600 0.056 0.000 0.988 14 K CA -0.568 55.768 56.287 0.082 0.000 0.915 14 K CB 1.231 33.782 32.500 0.084 0.000 1.043 14 K HN 0.438 nan 8.250 nan 0.000 0.457 15 T N 1.225 115.811 114.554 0.053 0.000 2.871 15 T HA 0.234 4.577 4.350 -0.012 0.000 0.296 15 T C 1.127 175.838 174.700 0.020 0.000 0.998 15 T CA 0.874 62.994 62.100 0.033 0.000 1.162 15 T CB 0.245 69.133 68.868 0.033 0.000 0.947 15 T HN 0.946 nan 8.240 nan 0.000 0.536 16 G N 2.738 111.542 108.800 0.006 0.000 2.313 16 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.215 16 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.215 16 G C 0.101 174.997 174.900 -0.007 0.000 1.023 16 G CA -0.463 44.635 45.100 -0.002 0.000 0.626 16 G HN 0.684 nan 8.290 nan 0.000 0.503 17 Q N 1.213 121.014 119.800 0.001 0.000 2.394 17 Q HA 0.498 4.830 4.340 -0.012 0.000 0.248 17 Q C 0.491 176.480 176.000 -0.018 0.000 0.992 17 Q CA 0.643 56.445 55.803 -0.001 0.000 0.888 17 Q CB 1.194 29.940 28.738 0.015 0.000 1.257 17 Q HN 0.674 nan 8.270 nan 0.000 0.462 18 S N 1.853 117.540 115.700 -0.021 0.000 2.549 18 S HA 0.779 5.242 4.470 -0.012 0.000 0.297 18 S C -0.463 174.114 174.600 -0.038 0.000 1.115 18 S CA -0.878 57.299 58.200 -0.038 0.000 1.059 18 S CB 1.132 64.308 63.200 -0.040 0.000 1.046 18 S HN 0.646 nan 8.310 nan 0.000 0.506 19 M N 0.808 120.373 119.600 -0.059 0.000 2.569 19 M HA 0.682 5.155 4.480 -0.012 0.000 0.279 19 M C -0.908 175.336 176.300 -0.093 0.000 1.253 19 M CA -0.629 54.634 55.300 -0.062 0.000 0.867 19 M CB 2.025 34.592 32.600 -0.055 0.000 1.727 19 M HN 0.690 nan 8.290 nan 0.000 0.467 20 T N 1.120 115.625 114.554 -0.082 0.000 2.855 20 T HA 0.737 5.080 4.350 -0.012 0.000 0.281 20 T C -0.778 173.863 174.700 -0.098 0.000 1.007 20 T CA -0.853 61.184 62.100 -0.105 0.000 1.009 20 T CB 1.031 69.859 68.868 -0.067 0.000 0.983 20 T HN 0.763 nan 8.240 nan 0.000 0.455 21 L N 3.393 124.524 121.223 -0.152 0.000 2.282 21 L HA 0.487 4.819 4.340 -0.012 0.000 0.288 21 L C 0.414 177.351 176.870 0.110 0.000 1.033 21 L CA -1.209 53.593 54.840 -0.063 0.000 0.807 21 L CB 1.304 43.246 42.059 -0.195 0.000 1.209 21 L HN 0.577 nan 8.230 nan 0.000 0.423 22 Q N 2.197 122.084 119.800 0.146 0.000 2.299 22 Q HA 0.423 4.756 4.340 -0.012 0.000 0.246 22 Q C -0.488 175.662 176.000 0.251 0.000 0.935 22 Q CA -0.311 55.600 55.803 0.181 0.000 0.887 22 Q CB 2.654 31.454 28.738 0.103 0.000 1.223 22 Q HN 0.746 nan 8.270 nan 0.000 0.439 23 c N 0.490 119.220 118.600 0.216 0.000 2.880 23 c HA 0.887 5.450 4.570 -0.012 0.000 0.320 23 c C -1.247 172.892 174.090 0.082 0.000 1.176 23 c CA -0.040 56.353 56.329 0.107 0.000 1.390 23 c CB 1.087 43.579 42.510 -0.031 0.000 1.846 23 c HN 0.971 nan 8.230 nan 0.000 0.478 24 A N 4.117 126.958 122.820 0.035 0.000 2.593 24 A HA 0.951 5.264 4.320 -0.012 0.000 0.290 24 A C -1.609 175.969 177.584 -0.010 0.000 1.126 24 A CA -0.260 51.792 52.037 0.026 0.000 0.695 24 A CB 1.994 21.009 19.000 0.025 0.000 1.290 24 A HN 1.012 nan 8.150 nan 0.000 0.414 25 Q N 0.501 120.283 119.800 -0.029 0.000 2.331 25 Q HA 0.216 4.549 4.340 -0.012 0.000 0.249 25 Q C -1.536 174.403 176.000 -0.103 0.000 0.913 25 Q CA -0.212 55.546 55.803 -0.075 0.000 0.874 25 Q CB 1.924 30.626 28.738 -0.059 0.000 1.384 25 Q HN 0.799 nan 8.270 nan 0.000 0.427 26 D N 2.719 123.036 120.400 -0.139 0.000 2.348 26 D HA 0.151 4.784 4.640 -0.012 0.000 0.211 26 D C 1.063 177.267 176.300 -0.161 0.000 0.998 26 D CA 0.789 54.714 54.000 -0.125 0.000 0.873 26 D CB 0.436 41.164 40.800 -0.118 0.000 0.925 26 D HN 0.556 nan 8.370 nan 0.000 0.524 27 M N -1.019 118.422 119.600 -0.265 0.000 2.356 27 M HA 0.247 4.720 4.480 -0.012 0.000 0.262 27 M C -0.212 175.950 176.300 -0.229 0.000 1.097 27 M CA -0.037 55.061 55.300 -0.338 0.000 0.991 27 M CB 0.135 32.324 32.600 -0.685 0.000 1.450 27 M HN -0.212 nan 8.290 nan 0.000 0.495 28 N N 0.709 119.331 118.700 -0.129 0.000 2.754 28 N HA -0.171 4.562 4.740 -0.012 0.000 0.248 28 N C -0.737 174.834 175.510 0.102 0.000 1.093 28 N CA 0.378 53.420 53.050 -0.012 0.000 0.699 28 N CB -1.599 36.891 38.487 0.006 0.000 1.016 28 N HN 0.609 nan 8.380 nan 0.000 0.552 29 H N 0.231 119.293 119.070 -0.015 0.000 2.683 29 H HA 0.075 4.624 4.556 -0.012 0.000 0.339 29 H C 1.007 176.333 175.328 -0.003 0.000 1.081 29 H CA -0.308 55.740 56.048 -0.001 0.000 1.432 29 H CB 0.918 30.680 29.762 0.001 0.000 1.462 29 H HN 0.307 nan 8.280 nan 0.000 0.557 30 E N 2.057 122.332 120.200 0.124 0.000 2.216 30 E HA -0.130 4.213 4.350 -0.012 0.000 0.192 30 E C -0.405 176.226 176.600 0.051 0.000 0.988 30 E CA 0.642 57.074 56.400 0.053 0.000 0.834 30 E CB 0.398 30.116 29.700 0.031 0.000 0.772 30 E HN 0.378 nan 8.360 nan 0.000 0.479 31 Y N 1.194 121.459 120.300 -0.058 0.000 2.345 31 Y HA 0.383 4.927 4.550 -0.010 0.000 0.331 31 Y C -0.957 174.881 175.900 -0.102 0.000 0.959 31 Y CA -1.220 56.830 58.100 -0.084 0.000 1.204 31 Y CB 0.304 38.727 38.460 -0.063 0.000 1.135 31 Y HN -0.208 nan 8.280 nan 0.000 0.477 32 M N 4.449 124.120 119.600 0.118 0.000 2.393 32 M HA 0.542 5.015 4.480 -0.012 0.000 0.316 32 M C -0.543 175.791 176.300 0.058 0.000 1.087 32 M CA -0.503 54.769 55.300 -0.046 0.000 0.937 32 M CB 2.172 34.586 32.600 -0.309 0.000 1.668 32 M HN 0.430 nan 8.290 nan 0.000 0.438 33 S N 0.995 116.778 115.700 0.138 0.000 2.599 33 S HA 0.634 5.097 4.470 -0.012 0.000 0.294 33 S C -1.834 172.848 174.600 0.136 0.000 1.094 33 S CA -0.739 57.590 58.200 0.214 0.000 0.931 33 S CB 1.524 64.726 63.200 0.004 0.000 1.093 33 S HN 0.654 nan 8.310 nan 0.000 0.488 34 W N 1.405 122.789 121.300 0.139 0.000 2.587 34 W HA 0.624 5.277 4.660 -0.012 0.000 0.324 34 W C -1.228 175.220 176.519 -0.117 0.000 1.040 34 W CA -0.458 56.939 57.345 0.086 0.000 1.222 34 W CB 1.055 30.537 29.460 0.038 0.000 1.381 34 W HN 0.596 nan 8.180 nan 0.000 0.483 35 Y N 1.908 122.536 120.300 0.546 0.000 2.562 35 Y HA 0.592 5.136 4.550 -0.010 0.000 0.343 35 Y C 0.184 176.257 175.900 0.289 0.000 1.025 35 Y CA -1.513 56.808 58.100 0.369 0.000 1.082 35 Y CB 1.819 40.516 38.460 0.395 0.000 1.264 35 Y HN 0.322 nan 8.280 nan 0.000 0.478 36 R N 0.996 121.653 120.500 0.263 0.000 2.711 36 R HA 0.620 4.953 4.340 -0.012 0.000 0.284 36 R C -1.442 174.882 176.300 0.040 0.000 0.968 36 R CA -1.081 54.979 56.100 -0.066 0.000 0.924 36 R CB 2.102 32.205 30.300 -0.329 0.000 1.162 36 R HN 0.703 nan 8.270 nan 0.000 0.465 37 Q N 1.664 121.439 119.800 -0.042 0.000 2.333 37 Q HA 0.276 4.609 4.340 -0.012 0.000 0.267 37 Q C -1.508 174.477 176.000 -0.025 0.000 1.012 37 Q CA -0.685 55.141 55.803 0.037 0.000 0.824 37 Q CB 1.953 30.795 28.738 0.174 0.000 1.290 37 Q HN 0.668 nan 8.270 nan 0.000 0.449 38 D N 5.030 125.430 120.400 0.000 0.000 2.896 38 D HA 0.180 4.812 4.640 -0.012 0.000 0.241 38 D C -1.965 174.344 176.300 0.016 0.000 1.188 38 D CA -1.418 52.583 54.000 0.001 0.000 0.879 38 D CB 2.250 43.053 40.800 0.004 0.000 1.553 38 D HN 0.313 nan 8.370 nan 0.000 0.515 39 P HA -0.224 nan 4.420 nan 0.000 0.228 39 P C 1.187 178.500 177.300 0.022 0.000 1.153 39 P CA 1.578 64.694 63.100 0.027 0.000 0.897 39 P CB 0.306 32.029 31.700 0.039 0.000 0.782 40 G N -3.061 105.753 108.800 0.023 0.000 3.044 40 G HA2 0.097 4.050 3.960 -0.012 0.000 0.223 40 G HA3 0.097 4.050 3.960 -0.012 0.000 0.223 40 G C 0.976 175.887 174.900 0.019 0.000 1.123 40 G CA 0.085 45.197 45.100 0.020 0.000 0.765 40 G HN 0.220 nan 8.290 nan 0.000 0.546 41 M N 0.121 119.733 119.600 0.020 0.000 2.300 41 M HA 0.339 4.811 4.480 -0.012 0.000 0.313 41 M C 1.111 177.425 176.300 0.022 0.000 0.988 41 M CA 0.389 55.703 55.300 0.023 0.000 1.012 41 M CB 0.317 32.936 32.600 0.032 0.000 1.586 41 M HN 0.240 nan 8.290 nan 0.000 0.562 42 G N 2.907 111.715 108.800 0.013 0.000 2.598 42 G HA2 -0.242 3.710 3.960 -0.012 0.000 0.244 42 G HA3 -0.242 3.710 3.960 -0.012 0.000 0.244 42 G C -0.583 174.329 174.900 0.020 0.000 1.302 42 G CA -0.622 44.479 45.100 0.001 0.000 0.903 42 G HN 0.391 nan 8.290 nan 0.000 0.575 43 L N 0.651 121.878 121.223 0.006 0.000 2.380 43 L HA 0.588 4.921 4.340 -0.012 0.000 0.273 43 L C 1.162 178.133 176.870 0.167 0.000 1.138 43 L CA -0.027 54.851 54.840 0.063 0.000 0.832 43 L CB 0.825 42.825 42.059 -0.098 0.000 1.124 43 L HN 0.548 nan 8.230 nan 0.000 0.454 44 R N 2.660 123.318 120.500 0.263 0.000 2.575 44 R HA 0.456 4.789 4.340 -0.012 0.000 0.293 44 R C -1.385 175.072 176.300 0.262 0.000 0.983 44 R CA -1.086 55.146 56.100 0.220 0.000 0.887 44 R CB 2.260 32.631 30.300 0.119 0.000 1.184 44 R HN 0.318 nan 8.270 nan 0.000 0.445 45 L N 4.666 125.980 121.223 0.152 0.000 2.290 45 L HA 0.289 4.622 4.340 -0.012 0.000 0.284 45 L C 0.555 177.397 176.870 -0.047 0.000 1.078 45 L CA 0.398 55.199 54.840 -0.065 0.000 0.815 45 L CB 0.685 42.653 42.059 -0.151 0.000 1.162 45 L HN 0.726 nan 8.230 nan 0.000 0.435 46 I N 3.311 123.841 120.570 -0.067 0.000 2.522 46 I HA 0.094 4.257 4.170 -0.012 0.000 0.240 46 I C 0.424 176.402 176.117 -0.231 0.000 1.078 46 I CA 0.125 61.342 61.300 -0.138 0.000 1.422 46 I CB -0.104 37.773 38.000 -0.204 0.000 1.188 46 I HN 0.538 nan 8.210 nan 0.000 0.442 47 H N -0.900 118.279 119.070 0.180 0.000 2.977 47 H HA 0.493 5.042 4.556 -0.012 0.000 0.350 47 H C -1.594 174.050 175.328 0.526 0.000 1.238 47 H CA -0.456 55.773 56.048 0.302 0.000 1.124 47 H CB 2.488 32.376 29.762 0.210 0.000 1.866 47 H HN 0.059 nan 8.280 nan 0.000 0.550 48 Y N -1.585 118.978 120.300 0.438 0.000 2.656 48 Y HA 0.535 5.079 4.550 -0.010 0.000 0.334 48 Y C -1.271 174.693 175.900 0.106 0.000 1.179 48 Y CA -1.061 57.232 58.100 0.321 0.000 1.050 48 Y CB 1.377 39.948 38.460 0.186 0.000 1.308 48 Y HN 0.457 nan 8.280 nan 0.000 0.456 49 S N 1.115 116.689 115.700 -0.210 0.000 2.736 49 S HA 0.453 4.916 4.470 -0.012 0.000 0.285 49 S C -0.096 174.240 174.600 -0.439 0.000 1.163 49 S CA -0.116 57.832 58.200 -0.421 0.000 1.025 49 S CB 0.983 63.801 63.200 -0.636 0.000 1.030 49 S HN 1.604 nan 8.310 nan 0.000 0.486 50 V N 2.643 122.281 119.914 -0.461 0.000 3.623 50 V HA 0.658 4.771 4.120 -0.012 0.000 0.271 50 V C 0.871 176.816 176.094 -0.248 0.000 1.248 50 V CA 1.014 63.024 62.300 -0.484 0.000 1.156 50 V CB -0.653 30.887 31.823 -0.471 0.000 0.870 50 V HN 0.947 nan 8.190 nan 0.000 0.453 51 G N -1.068 107.611 108.800 -0.202 0.000 2.550 51 G HA2 0.612 4.565 3.960 -0.012 0.000 0.293 51 G HA3 0.612 4.565 3.960 -0.012 0.000 0.293 51 G C -0.805 174.028 174.900 -0.112 0.000 1.402 51 G CA -0.472 44.555 45.100 -0.122 0.000 0.784 51 G HN 0.747 nan 8.290 nan 0.000 0.482 52 A N -0.895 121.884 122.820 -0.070 0.000 2.488 52 A HA 0.570 4.883 4.320 -0.012 0.000 0.249 52 A C 1.592 179.151 177.584 -0.042 0.000 1.083 52 A CA 1.490 53.497 52.037 -0.049 0.000 0.768 52 A CB -0.235 18.749 19.000 -0.026 0.000 1.017 52 A HN 2.799 nan 8.150 nan 0.000 0.496 53 G N 1.136 109.919 108.800 -0.028 0.000 2.241 53 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.244 53 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.244 53 G C 0.266 175.148 174.900 -0.030 0.000 0.998 53 G CA 0.404 45.493 45.100 -0.019 0.000 0.621 53 G HN 1.883 nan 8.290 nan 0.000 0.519 54 I N -0.489 120.045 120.570 -0.058 0.000 2.530 54 I HA 0.912 5.075 4.170 -0.012 0.000 0.297 54 I C -0.072 175.982 176.117 -0.104 0.000 1.011 54 I CA -0.205 61.047 61.300 -0.079 0.000 1.107 54 I CB 2.442 40.382 38.000 -0.099 0.000 1.285 54 I HN 0.401 nan 8.210 nan 0.000 0.436 55 T N 0.479 114.976 114.554 -0.095 0.000 2.821 55 T HA 0.577 4.920 4.350 -0.012 0.000 0.306 55 T C -1.401 173.213 174.700 -0.143 0.000 1.313 55 T CA -0.535 61.507 62.100 -0.096 0.000 1.012 55 T CB 2.483 71.395 68.868 0.075 0.000 1.298 55 T HN 0.823 nan 8.240 nan 0.000 0.502 56 D N -0.074 120.202 120.400 -0.207 0.000 2.615 56 D HA 0.290 4.923 4.640 -0.012 0.000 0.267 56 D C -1.068 175.288 176.300 0.093 0.000 1.236 56 D CA -0.403 53.513 54.000 -0.140 0.000 0.839 56 D CB 2.486 43.107 40.800 -0.298 0.000 1.380 56 D HN 0.892 nan 8.370 nan 0.000 0.433 57 Q N 0.311 120.232 119.800 0.201 0.000 2.327 57 Q HA 0.600 4.933 4.340 -0.012 0.000 0.254 57 Q C 0.336 176.475 176.000 0.231 0.000 0.952 57 Q CA -0.569 55.377 55.803 0.239 0.000 0.884 57 Q CB 1.337 30.168 28.738 0.154 0.000 1.224 57 Q HN 0.341 nan 8.270 nan 0.000 0.422 58 G N 1.746 110.614 108.800 0.114 0.000 2.695 58 G HA2 0.093 4.046 3.960 -0.012 0.000 0.213 58 G HA3 0.093 4.046 3.960 -0.012 0.000 0.213 58 G C 0.146 175.074 174.900 0.047 0.000 1.406 58 G CA -0.128 45.050 45.100 0.129 0.000 1.049 58 G HN 0.854 nan 8.290 nan 0.000 0.573 59 E N -1.119 119.097 120.200 0.026 0.000 2.158 59 E HA -0.012 4.331 4.350 -0.012 0.000 0.191 59 E C 1.066 177.683 176.600 0.029 0.000 0.982 59 E CA 0.962 57.381 56.400 0.032 0.000 0.823 59 E CB -0.080 29.644 29.700 0.039 0.000 0.766 59 E HN 0.281 nan 8.360 nan 0.000 0.468 60 V N -1.209 118.714 119.914 0.016 0.000 2.446 60 V HA 0.278 4.391 4.120 -0.012 0.000 0.257 60 V C -2.185 173.933 176.094 0.040 0.000 1.036 60 V CA -1.416 60.912 62.300 0.046 0.000 1.196 60 V CB 0.674 32.550 31.823 0.087 0.000 1.446 60 V HN -0.022 nan 8.190 nan 0.000 0.558 61 P HA 0.053 nan 4.420 nan 0.000 0.230 61 P C 0.302 177.686 177.300 0.140 0.000 1.168 61 P CA 0.347 63.352 63.100 -0.158 0.000 0.793 61 P CB 0.209 31.759 31.700 -0.249 0.000 0.851 62 N N 1.333 120.106 118.700 0.122 0.000 2.411 62 N HA 0.290 5.023 4.740 -0.012 0.000 0.261 62 N C 1.209 176.690 175.510 -0.048 0.000 1.248 62 N CA 1.704 54.794 53.050 0.067 0.000 0.885 62 N CB -0.313 38.197 38.487 0.037 0.000 1.062 62 N HN 0.245 nan 8.380 nan 0.000 0.471 66 N N -0.189 118.555 118.700 0.073 0.000 2.331 66 N HA 0.847 5.580 4.740 -0.012 0.000 0.280 66 N C -2.360 172.978 175.510 -0.286 0.000 1.155 66 N CA -0.570 52.391 53.050 -0.147 0.000 0.822 66 N CB 2.456 40.883 38.487 -0.099 0.000 1.619 66 N HN 0.494 nan 8.380 nan 0.000 0.476 67 V N 1.186 120.882 119.914 -0.364 0.000 2.969 67 V HA 0.739 4.851 4.120 -0.012 0.000 0.304 67 V C -1.353 174.657 176.094 -0.140 0.000 1.192 67 V CA -0.366 61.730 62.300 -0.339 0.000 0.962 67 V CB 2.079 33.614 31.823 -0.480 0.000 1.045 67 V HN 0.892 nan 8.190 nan 0.000 0.428 68 S N 4.162 119.847 115.700 -0.025 0.000 2.564 68 S HA 0.792 5.255 4.470 -0.012 0.000 0.274 68 S C -0.938 173.826 174.600 0.273 0.000 1.124 68 S CA -0.941 57.319 58.200 0.099 0.000 0.869 68 S CB 2.294 65.517 63.200 0.039 0.000 1.105 68 S HN 0.758 nan 8.310 nan 0.000 0.472 69 R N 1.361 122.004 120.500 0.239 0.000 2.724 69 R HA 0.409 4.742 4.340 -0.012 0.000 0.284 69 R C 0.891 177.246 176.300 0.092 0.000 1.481 69 R CA 0.160 56.386 56.100 0.210 0.000 1.652 69 R CB -0.165 30.183 30.300 0.080 0.000 1.175 69 R HN 0.833 nan 8.270 nan 0.000 0.613 70 S N -0.868 114.883 115.700 0.086 0.000 2.436 70 S HA -0.039 4.424 4.470 -0.012 0.000 0.228 70 S C 0.949 175.569 174.600 0.034 0.000 1.014 70 S CA 0.775 59.003 58.200 0.047 0.000 0.950 70 S CB -0.098 63.125 63.200 0.039 0.000 0.784 70 S HN 0.545 nan 8.310 nan 0.000 0.504 71 T N -1.782 112.798 114.554 0.043 0.000 2.907 71 T HA 0.530 4.873 4.350 -0.012 0.000 0.290 71 T C 0.951 175.663 174.700 0.019 0.000 1.066 71 T CA -0.035 62.080 62.100 0.026 0.000 1.012 71 T CB 1.369 70.253 68.868 0.026 0.000 1.184 71 T HN 0.106 nan 8.240 nan 0.000 0.522 72 T N -1.111 113.446 114.554 0.005 0.000 2.995 72 T HA -0.019 4.324 4.350 -0.012 0.000 0.269 72 T C 1.285 175.985 174.700 -0.000 0.000 1.091 72 T CA 1.303 63.399 62.100 -0.006 0.000 1.128 72 T CB -0.535 68.330 68.868 -0.006 0.000 0.891 72 T HN 0.666 nan 8.240 nan 0.000 0.492 73 E N 1.460 121.666 120.200 0.009 0.000 2.072 73 E HA 0.058 4.401 4.350 -0.012 0.000 0.190 73 E C 0.390 177.014 176.600 0.040 0.000 0.982 73 E CA 0.967 57.373 56.400 0.010 0.000 0.803 73 E CB 0.091 29.795 29.700 0.007 0.000 0.755 73 E HN 0.664 nan 8.360 nan 0.000 0.453 74 D N -0.434 120.010 120.400 0.073 0.000 2.217 74 D HA 0.146 4.778 4.640 -0.012 0.000 0.243 74 D C -0.961 175.488 176.300 0.249 0.000 1.054 74 D CA -0.429 53.649 54.000 0.130 0.000 0.838 74 D CB 1.518 42.383 40.800 0.109 0.000 1.162 74 D HN -0.039 nan 8.370 nan 0.000 0.472 75 F N 3.829 123.825 119.950 0.076 0.000 2.471 75 F HA 0.251 4.770 4.527 -0.013 0.000 0.318 75 F C -2.408 173.598 175.800 0.343 0.000 1.308 75 F CA -2.727 55.362 58.000 0.148 0.000 1.162 75 F CB 0.701 39.743 39.000 0.070 0.000 1.383 75 F HN 0.009 nan 8.300 nan 0.000 0.552 76 P HA 0.053 nan 4.420 nan 0.000 0.268 76 P C -0.624 176.628 177.300 -0.080 0.000 1.204 76 P CA -0.136 63.039 63.100 0.125 0.000 0.768 76 P CB 1.646 33.381 31.700 0.059 0.000 0.842 77 L N 5.355 126.434 121.223 -0.240 0.000 2.265 77 L HA 0.329 4.662 4.340 -0.012 0.000 0.289 77 L C 0.254 176.894 176.870 -0.384 0.000 1.033 77 L CA -0.394 54.074 54.840 -0.620 0.000 0.814 77 L CB 0.341 41.502 42.059 -1.497 0.000 1.203 77 L HN 0.217 nan 8.230 nan 0.000 0.423 78 R N 5.274 125.623 120.500 -0.252 0.000 2.404 78 R HA 0.502 4.835 4.340 -0.012 0.000 0.291 78 R C -1.135 175.083 176.300 -0.137 0.000 1.025 78 R CA -0.774 55.225 56.100 -0.168 0.000 0.991 78 R CB 0.798 31.029 30.300 -0.114 0.000 1.053 78 R HN 0.487 nan 8.270 nan 0.000 0.479 79 L N 3.226 124.367 121.223 -0.137 0.000 2.295 79 L HA 0.218 4.550 4.340 -0.012 0.000 0.281 79 L C 1.103 177.901 176.870 -0.119 0.000 1.018 79 L CA -0.139 54.615 54.840 -0.143 0.000 0.841 79 L CB 1.443 43.409 42.059 -0.154 0.000 1.218 79 L HN 0.475 nan 8.230 nan 0.000 0.424 80 L N 1.493 122.649 121.223 -0.112 0.000 2.307 80 L HA 0.265 4.598 4.340 -0.012 0.000 0.211 80 L C 0.721 177.549 176.870 -0.070 0.000 1.099 80 L CA 0.918 55.710 54.840 -0.079 0.000 0.816 80 L CB 0.266 42.287 42.059 -0.064 0.000 0.952 80 L HN 0.575 nan 8.230 nan 0.000 0.455 81 S N -0.164 115.484 115.700 -0.087 0.000 2.775 81 S HA 0.694 5.156 4.470 -0.012 0.000 0.277 81 S C -0.360 174.192 174.600 -0.080 0.000 1.156 81 S CA -0.524 57.636 58.200 -0.067 0.000 1.081 81 S CB 0.590 63.760 63.200 -0.051 0.000 1.054 81 S HN 0.304 nan 8.310 nan 0.000 0.482 82 A N 3.786 126.571 122.820 -0.059 0.000 2.520 82 A HA 0.659 4.972 4.320 -0.012 0.000 0.245 82 A C 0.654 178.223 177.584 -0.025 0.000 1.072 82 A CA 0.265 52.274 52.037 -0.046 0.000 0.761 82 A CB -0.124 18.868 19.000 -0.013 0.000 1.004 82 A HN 1.367 nan 8.150 nan 0.000 0.499 83 A N 4.048 126.851 122.820 -0.027 0.000 2.340 83 A HA 0.754 5.067 4.320 -0.012 0.000 0.331 83 A C -1.805 175.800 177.584 0.035 0.000 1.140 83 A CA -1.858 50.178 52.037 -0.002 0.000 0.801 83 A CB 0.856 19.843 19.000 -0.022 0.000 1.234 83 A HN 0.508 nan 8.150 nan 0.000 0.469 84 P HA -0.158 nan 4.420 nan 0.000 0.220 84 P C 1.244 178.597 177.300 0.089 0.000 1.144 84 P CA 1.988 65.136 63.100 0.080 0.000 0.800 84 P CB 0.174 31.920 31.700 0.076 0.000 0.772 85 S N -2.115 113.629 115.700 0.073 0.000 2.593 85 S HA 0.029 4.492 4.470 -0.012 0.000 0.217 85 S C 1.462 176.132 174.600 0.117 0.000 0.966 85 S CA 0.137 58.386 58.200 0.082 0.000 0.914 85 S CB -0.637 62.600 63.200 0.063 0.000 0.776 85 S HN 0.237 nan 8.310 nan 0.000 0.523 86 Q N 1.105 120.987 119.800 0.138 0.000 2.319 86 Q HA 0.168 4.501 4.340 -0.012 0.000 0.202 86 Q C -0.409 175.770 176.000 0.297 0.000 0.896 86 Q CA -0.049 55.909 55.803 0.258 0.000 0.942 86 Q CB 0.320 29.172 28.738 0.189 0.000 1.083 86 Q HN 0.374 nan 8.270 nan 0.000 0.510 87 T N 1.077 115.742 114.554 0.186 0.000 2.793 87 T HA 0.181 4.524 4.350 -0.012 0.000 0.289 87 T C -0.167 174.584 174.700 0.085 0.000 0.956 87 T CA 0.439 62.634 62.100 0.158 0.000 1.177 87 T CB 0.370 69.319 68.868 0.135 0.000 0.897 87 T HN 0.058 nan 8.240 nan 0.000 0.533 88 S N 2.176 117.895 115.700 0.032 0.000 2.663 88 S HA 0.451 4.914 4.470 -0.012 0.000 0.264 88 S C -1.459 172.988 174.600 -0.255 0.000 1.112 88 S CA -0.788 57.301 58.200 -0.185 0.000 0.823 88 S CB 0.794 63.707 63.200 -0.478 0.000 1.111 88 S HN 0.384 nan 8.310 nan 0.000 0.476 89 V N 2.698 122.394 119.914 -0.364 0.000 2.394 89 V HA 0.507 4.619 4.120 -0.012 0.000 0.282 89 V C -1.337 174.374 176.094 -0.638 0.000 1.031 89 V CA -0.283 61.753 62.300 -0.440 0.000 0.881 89 V CB 0.618 32.184 31.823 -0.427 0.000 0.982 89 V HN 0.745 nan 8.190 nan 0.000 0.451 90 Y N 4.270 124.357 120.300 -0.355 0.000 2.331 90 Y HA 0.635 5.178 4.550 -0.011 0.000 0.338 90 Y C -0.415 175.401 175.900 -0.139 0.000 0.992 90 Y CA -0.612 57.411 58.100 -0.128 0.000 1.121 90 Y CB 1.494 39.940 38.460 -0.023 0.000 1.184 90 Y HN 0.508 nan 8.280 nan 0.000 0.469 91 F N 2.368 122.619 119.950 0.502 0.000 2.427 91 F HA 0.390 4.911 4.527 -0.010 0.000 0.348 91 F C 0.209 176.241 175.800 0.386 0.000 1.125 91 F CA -1.084 57.163 58.000 0.413 0.000 0.989 91 F CB 0.813 40.017 39.000 0.341 0.000 1.165 91 F HN 0.461 nan 8.300 nan 0.000 0.442 92 c N 3.293 121.966 118.600 0.121 0.000 2.604 92 c HA 0.882 5.445 4.570 -0.012 0.000 0.396 92 c C 0.164 174.233 174.090 -0.036 0.000 1.282 92 c CA -0.023 56.017 56.329 -0.482 0.000 2.292 92 c CB -0.523 41.478 42.510 -0.848 0.000 2.633 92 c HN 0.960 nan 8.230 nan 0.000 0.620 93 A N 2.880 125.620 122.820 -0.133 0.000 2.594 93 A HA 0.782 5.095 4.320 -0.012 0.000 0.295 93 A C -0.820 176.683 177.584 -0.135 0.000 1.071 93 A CA -0.109 51.803 52.037 -0.207 0.000 0.685 93 A CB 1.567 20.317 19.000 -0.418 0.000 1.285 93 A HN 1.505 nan 8.150 nan 0.000 0.405 94 S N 0.418 116.056 115.700 -0.103 0.000 2.540 94 S HA 0.829 5.292 4.470 -0.012 0.000 0.275 94 S C -0.743 173.907 174.600 0.084 0.000 1.123 94 S CA -0.488 57.740 58.200 0.047 0.000 0.907 94 S CB 1.315 64.608 63.200 0.156 0.000 1.081 94 S HN 1.665 nan 8.310 nan 0.000 0.476 95 R N 2.522 122.979 120.500 -0.073 0.000 2.740 95 R HA 0.665 4.997 4.340 -0.012 0.000 0.273 95 R C -2.771 173.192 176.300 -0.561 0.000 0.998 95 R CA -1.756 54.112 56.100 -0.387 0.000 0.900 95 R CB 0.686 30.726 30.300 -0.434 0.000 1.223 95 R HN 0.315 nan 8.270 nan 0.000 0.466 96 P HA -0.104 nan 4.420 nan 0.000 0.216 96 P C 0.659 177.904 177.300 -0.092 0.000 1.150 96 P CA 2.424 65.262 63.100 -0.438 0.000 0.837 96 P CB 0.022 31.561 31.700 -0.269 0.000 0.786 97 G N -0.635 108.158 108.800 -0.013 0.000 2.543 97 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.286 97 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.286 97 G C 0.587 175.514 174.900 0.045 0.000 1.153 97 G CA 0.251 45.426 45.100 0.124 0.000 0.968 97 G HN 0.295 nan 8.290 nan 0.000 0.544 98 L N 1.693 122.937 121.223 0.035 0.000 2.607 98 L HA 0.442 4.775 4.340 -0.012 0.000 0.228 98 L C 2.963 179.840 176.870 0.012 0.000 1.123 98 L CA 0.973 55.823 54.840 0.017 0.000 0.890 98 L CB -0.097 41.970 42.059 0.013 0.000 1.103 98 L HN 0.684 nan 8.230 nan 0.000 0.468 99 A N 0.494 123.323 122.820 0.015 0.000 2.119 99 A HA 0.291 4.604 4.320 -0.012 0.000 0.217 99 A C 1.340 178.940 177.584 0.026 0.000 1.153 99 A CA 0.862 52.915 52.037 0.026 0.000 0.692 99 A CB -0.427 18.605 19.000 0.053 0.000 0.799 99 A HN 0.456 nan 8.150 nan 0.000 0.458 100 G N -2.379 106.429 108.800 0.012 0.000 3.402 100 G HA2 0.484 4.436 3.960 -0.012 0.000 0.686 100 G HA3 0.484 4.436 3.960 -0.012 0.000 0.686 100 G C 0.177 175.094 174.900 0.029 0.000 0.983 100 G CA -0.115 44.993 45.100 0.014 0.000 0.821 100 G HN 2.054 nan 8.290 nan 0.000 0.500 101 G N 1.224 110.038 108.800 0.022 0.000 2.325 101 G HA2 0.626 4.579 3.960 -0.012 0.000 0.295 101 G HA3 0.626 4.579 3.960 -0.012 0.000 0.295 101 G C -0.450 174.470 174.900 0.033 0.000 1.274 101 G CA -0.687 44.441 45.100 0.047 0.000 0.857 101 G HN 0.833 nan 8.290 nan 0.000 0.499 102 R N 1.098 121.636 120.500 0.064 0.000 2.449 102 R HA 0.262 4.595 4.340 -0.012 0.000 0.296 102 R C -2.104 174.210 176.300 0.024 0.000 1.047 102 R CA -0.867 55.267 56.100 0.057 0.000 1.018 102 R CB 0.540 30.908 30.300 0.113 0.000 0.962 102 R HN 0.227 nan 8.270 nan 0.000 0.428 106 Q N 2.518 122.055 119.800 -0.438 0.000 2.267 106 Q HA 0.353 4.686 4.340 -0.012 0.000 0.255 106 Q C -1.545 174.136 176.000 -0.532 0.000 0.923 106 Q CA -0.281 55.277 55.803 -0.409 0.000 0.925 106 Q CB 0.684 29.170 28.738 -0.421 0.000 1.195 106 Q HN 0.492 nan 8.270 nan 0.000 0.417 107 Y N 2.839 123.036 120.300 -0.171 0.000 2.409 107 Y HA 0.445 4.988 4.550 -0.010 0.000 0.339 107 Y C -0.784 175.012 175.900 -0.174 0.000 1.033 107 Y CA -0.658 57.391 58.100 -0.086 0.000 1.094 107 Y CB 1.236 39.696 38.460 -0.001 0.000 1.210 107 Y HN 0.563 nan 8.280 nan 0.000 0.456 108 F N 0.609 120.594 119.950 0.059 0.000 2.432 108 F HA 0.660 5.180 4.527 -0.012 0.000 0.329 108 F C 0.935 176.759 175.800 0.041 0.000 1.076 108 F CA -0.672 57.326 58.000 -0.003 0.000 1.018 108 F CB 1.333 40.235 39.000 -0.163 0.000 1.201 108 F HN 0.574 nan 8.300 nan 0.000 0.489 109 G N 1.057 110.032 108.800 0.292 0.000 2.562 109 G HA2 0.376 4.329 3.960 -0.012 0.000 0.275 109 G HA3 0.376 4.329 3.960 -0.012 0.000 0.275 109 G C -2.114 172.954 174.900 0.280 0.000 1.196 109 G CA -1.204 44.020 45.100 0.207 0.000 0.908 109 G HN 0.441 nan 8.290 nan 0.000 0.524 110 P HA 0.170 nan 4.420 nan 0.000 0.241 110 P C 0.834 178.245 177.300 0.184 0.000 1.191 110 P CA 1.037 64.233 63.100 0.161 0.000 0.771 110 P CB 0.205 31.944 31.700 0.066 0.000 0.929 111 G N -1.153 107.755 108.800 0.181 0.000 2.663 111 G HA2 -0.041 3.912 3.960 -0.012 0.000 0.686 111 G HA3 -0.041 3.912 3.960 -0.012 0.000 0.686 111 G C -1.022 173.766 174.900 -0.188 0.000 1.246 111 G CA -0.790 44.262 45.100 -0.080 0.000 0.795 111 G HN 0.094 nan 8.290 nan 0.000 0.627 112 T N 1.579 115.992 114.554 -0.235 0.000 2.890 112 T HA 0.597 4.940 4.350 -0.012 0.000 0.295 112 T C 0.149 174.708 174.700 -0.236 0.000 0.993 112 T CA -0.689 61.288 62.100 -0.205 0.000 0.979 112 T CB 1.106 69.963 68.868 -0.020 0.000 0.967 112 T HN 0.683 nan 8.240 nan 0.000 0.441 113 R N 2.315 122.568 120.500 -0.413 0.000 2.198 113 R HA 0.592 4.925 4.340 -0.012 0.000 0.339 113 R C -0.744 175.509 176.300 -0.078 0.000 1.020 113 R CA -0.741 55.177 56.100 -0.304 0.000 0.864 113 R CB 0.638 30.646 30.300 -0.487 0.000 1.105 113 R HN 0.352 nan 8.270 nan 0.000 0.463 114 L N 1.961 123.261 121.223 0.129 0.000 2.333 114 L HA 0.524 4.857 4.340 -0.012 0.000 0.280 114 L C -0.489 176.530 176.870 0.248 0.000 1.004 114 L CA 0.239 55.216 54.840 0.229 0.000 0.820 114 L CB 2.072 44.273 42.059 0.236 0.000 1.247 114 L HN 0.524 nan 8.230 nan 0.000 0.416 115 T N 2.234 116.924 114.554 0.225 0.000 2.855 115 T HA 0.768 5.111 4.350 -0.012 0.000 0.275 115 T C -0.746 174.020 174.700 0.110 0.000 1.022 115 T CA -0.375 61.784 62.100 0.098 0.000 0.977 115 T CB 1.460 70.246 68.868 -0.136 0.000 1.559 115 T HN 0.782 nan 8.240 nan 0.000 0.600 116 T N -0.318 114.338 114.554 0.171 0.000 3.094 116 T HA 0.141 4.484 4.350 -0.012 0.000 0.373 116 T C 0.384 175.164 174.700 0.133 0.000 1.806 116 T CA -0.457 61.763 62.100 0.201 0.000 1.107 116 T CB 1.391 70.447 68.868 0.313 0.000 1.632 116 T HN 0.688 nan 8.240 nan 0.000 0.488 117 E N 1.860 122.123 120.200 0.105 0.000 2.051 117 E HA -0.105 4.238 4.350 -0.012 0.000 0.192 117 E C 0.038 176.679 176.600 0.067 0.000 0.991 117 E CA 1.292 57.734 56.400 0.070 0.000 0.799 117 E CB 0.161 29.892 29.700 0.050 0.000 0.748 117 E HN 0.574 nan 8.360 nan 0.000 0.449 118 D N -0.421 120.027 120.400 0.078 0.000 2.738 118 D HA 0.107 4.740 4.640 -0.012 0.000 0.237 118 D C 0.432 176.806 176.300 0.123 0.000 1.123 118 D CA -0.605 53.440 54.000 0.075 0.000 0.856 118 D CB 1.672 42.501 40.800 0.049 0.000 1.552 118 D HN 0.163 nan 8.370 nan 0.000 0.480 119 L N 0.989 122.296 121.223 0.141 0.000 2.685 119 L HA 0.416 4.749 4.340 -0.012 0.000 0.233 119 L C 0.972 178.020 176.870 0.298 0.000 1.173 119 L CA -0.240 54.736 54.840 0.226 0.000 0.961 119 L CB 0.097 42.299 42.059 0.238 0.000 1.217 119 L HN 0.175 nan 8.230 nan 0.000 0.478 120 K N 0.534 121.037 120.400 0.171 0.000 2.504 120 K HA 0.028 4.341 4.320 -0.012 0.000 0.195 120 K C 1.036 177.761 176.600 0.208 0.000 1.036 120 K CA 0.242 56.611 56.287 0.137 0.000 0.984 120 K CB 0.140 32.653 32.500 0.021 0.000 0.788 120 K HN 0.517 nan 8.250 nan 0.000 0.488 121 N N 0.478 119.316 118.700 0.232 0.000 2.494 121 N HA -0.053 4.680 4.740 -0.012 0.000 0.182 121 N C -0.063 175.732 175.510 0.475 0.000 1.076 121 N CA 0.402 53.614 53.050 0.269 0.000 0.908 121 N CB 0.399 38.906 38.487 0.034 0.000 0.967 121 N HN -0.101 nan 8.380 nan 0.000 0.449 122 V N 2.325 122.472 119.914 0.388 0.000 2.427 122 V HA 0.206 4.319 4.120 -0.012 0.000 0.268 122 V C -0.416 175.794 176.094 0.193 0.000 1.046 122 V CA 0.008 62.564 62.300 0.426 0.000 0.970 122 V CB -0.217 31.779 31.823 0.289 0.000 1.001 122 V HN -0.063 nan 8.190 nan 0.000 0.476 123 F N 6.660 126.776 119.950 0.277 0.000 2.565 123 F HA 0.616 5.136 4.527 -0.012 0.000 0.313 123 F C -2.199 173.508 175.800 -0.154 0.000 1.091 123 F CA -2.341 55.717 58.000 0.096 0.000 0.915 123 F CB 2.722 41.783 39.000 0.102 0.000 1.208 123 F HN 0.311 nan 8.300 nan 0.000 0.453 124 P HA 0.289 nan 4.420 nan 0.000 0.278 124 P C -2.842 174.228 177.300 -0.383 0.000 1.258 124 P CA -1.929 60.664 63.100 -0.844 0.000 0.811 124 P CB 0.643 32.066 31.700 -0.463 0.000 1.063 125 P HA 0.220 nan 4.420 nan 0.000 0.277 125 P C -0.486 176.789 177.300 -0.042 0.000 1.240 125 P CA -0.047 63.015 63.100 -0.063 0.000 0.798 125 P CB 0.984 32.579 31.700 -0.175 0.000 0.979 126 E N 0.615 120.841 120.200 0.043 0.000 2.175 126 E HA 0.406 4.749 4.350 -0.012 0.000 0.278 126 E C -0.680 175.943 176.600 0.040 0.000 0.969 126 E CA -0.922 55.495 56.400 0.030 0.000 0.796 126 E CB 1.729 31.458 29.700 0.048 0.000 1.104 126 E HN 0.188 nan 8.360 nan 0.000 0.395 127 V N 1.572 121.491 119.914 0.008 0.000 2.540 127 V HA 0.689 4.801 4.120 -0.012 0.000 0.302 127 V C -0.339 175.756 176.094 0.002 0.000 1.035 127 V CA -0.671 61.630 62.300 0.002 0.000 0.873 127 V CB 1.571 33.362 31.823 -0.053 0.000 0.992 127 V HN 0.793 nan 8.190 nan 0.000 0.428 128 A N 3.901 126.741 122.820 0.034 0.000 2.475 128 A HA 0.915 5.228 4.320 -0.012 0.000 0.301 128 A C -1.275 176.297 177.584 -0.019 0.000 1.059 128 A CA -0.609 51.403 52.037 -0.042 0.000 0.710 128 A CB 2.148 21.104 19.000 -0.074 0.000 1.288 128 A HN 0.642 nan 8.150 nan 0.000 0.408 129 V N 1.832 121.667 119.914 -0.131 0.000 2.409 129 V HA 0.479 4.592 4.120 -0.012 0.000 0.291 129 V C -1.261 174.757 176.094 -0.126 0.000 1.020 129 V CA -0.201 62.111 62.300 0.020 0.000 0.848 129 V CB 0.912 32.796 31.823 0.102 0.000 0.990 129 V HN 0.680 nan 8.190 nan 0.000 0.430 130 F N 2.517 122.518 119.950 0.084 0.000 2.415 130 F HA 0.458 4.978 4.527 -0.012 0.000 0.348 130 F C 0.803 176.590 175.800 -0.022 0.000 1.119 130 F CA -0.533 57.491 58.000 0.040 0.000 1.069 130 F CB 1.136 40.152 39.000 0.027 0.000 1.124 130 F HN 0.448 nan 8.300 nan 0.000 0.472 131 E N 4.281 124.533 120.200 0.086 0.000 2.331 131 E HA 0.246 4.589 4.350 -0.012 0.000 0.272 131 E C -2.162 174.328 176.600 -0.184 0.000 1.036 131 E CA -1.861 54.489 56.400 -0.082 0.000 0.864 131 E CB 0.619 30.382 29.700 0.106 0.000 1.035 131 E HN 0.272 nan 8.360 nan 0.000 0.408 132 P HA -0.072 nan 4.420 nan 0.000 0.267 132 P C -0.539 176.639 177.300 -0.203 0.000 1.200 132 P CA 0.009 62.853 63.100 -0.426 0.000 0.772 132 P CB 0.526 31.753 31.700 -0.788 0.000 0.855 133 S N 1.042 116.675 115.700 -0.112 0.000 2.585 133 S HA 0.081 4.543 4.470 -0.012 0.000 0.273 133 S C 1.007 175.602 174.600 -0.008 0.000 1.339 133 S CA -0.296 57.886 58.200 -0.031 0.000 1.028 133 S CB 0.546 63.735 63.200 -0.019 0.000 0.906 133 S HN 0.443 nan 8.310 nan 0.000 0.528 134 E N 1.836 122.058 120.200 0.037 0.000 2.106 134 E HA -0.067 4.276 4.350 -0.012 0.000 0.192 134 E C 2.343 178.973 176.600 0.049 0.000 0.984 134 E CA 1.045 57.483 56.400 0.063 0.000 0.806 134 E CB -0.501 29.241 29.700 0.071 0.000 0.750 134 E HN 0.812 nan 8.360 nan 0.000 0.458 135 A N 2.007 124.846 122.820 0.031 0.000 1.873 135 A HA -0.329 3.984 4.320 -0.012 0.000 0.218 135 A C 2.182 179.801 177.584 0.059 0.000 1.193 135 A CA 1.959 54.013 52.037 0.028 0.000 0.629 135 A CB -0.625 18.376 19.000 0.002 0.000 0.826 135 A HN 0.316 nan 8.150 nan 0.000 0.447 136 E N -0.379 119.844 120.200 0.038 0.000 2.058 136 E HA -0.196 4.147 4.350 -0.012 0.000 0.194 136 E C 1.943 178.569 176.600 0.043 0.000 0.997 136 E CA 1.425 57.850 56.400 0.043 0.000 0.801 136 E CB -0.248 29.441 29.700 -0.020 0.000 0.746 136 E HN 0.656 nan 8.360 nan 0.000 0.450 137 I N 0.490 121.078 120.570 0.030 0.000 2.208 137 I HA -0.253 3.910 4.170 -0.012 0.000 0.245 137 I C 2.654 178.816 176.117 0.076 0.000 1.097 137 I CA 1.187 62.520 61.300 0.056 0.000 1.363 137 I CB -0.202 37.852 38.000 0.089 0.000 1.051 137 I HN 0.092 nan 8.210 nan 0.000 0.413 138 S N -1.166 114.585 115.700 0.086 0.000 2.489 138 S HA -0.174 4.289 4.470 -0.012 0.000 0.228 138 S C 1.886 176.569 174.600 0.139 0.000 0.995 138 S CA 0.951 59.206 58.200 0.093 0.000 0.934 138 S CB -0.227 63.019 63.200 0.076 0.000 0.771 138 S HN 0.510 nan 8.310 nan 0.000 0.522 139 H N 0.188 119.264 119.070 0.010 0.000 2.604 139 H HA 0.246 4.795 4.556 -0.012 0.000 0.273 139 H C 1.909 177.239 175.328 0.002 0.000 0.971 139 H CA 1.736 57.786 56.048 0.004 0.000 1.249 139 H CB 0.262 30.023 29.762 -0.002 0.000 1.449 139 H HN 0.478 nan 8.280 nan 0.000 0.512 140 T N -3.385 111.150 114.554 -0.033 0.000 2.975 140 T HA 0.146 4.489 4.350 -0.012 0.000 0.261 140 T C 0.543 175.219 174.700 -0.041 0.000 0.984 140 T CA 0.261 62.302 62.100 -0.099 0.000 0.911 140 T CB 0.397 69.216 68.868 -0.082 0.000 1.127 140 T HN 0.112 nan 8.240 nan 0.000 0.514 141 Q N 0.316 120.117 119.800 0.002 0.000 2.494 141 Q HA -0.134 4.199 4.340 -0.012 0.000 0.266 141 Q C -0.492 175.526 176.000 0.030 0.000 1.053 141 Q CA 1.115 56.934 55.803 0.027 0.000 1.029 141 Q CB -1.775 26.977 28.738 0.024 0.000 1.423 141 Q HN 0.653 nan 8.270 nan 0.000 0.516 142 K N -1.007 119.398 120.400 0.009 0.000 2.443 142 K HA 0.877 5.190 4.320 -0.012 0.000 0.251 142 K C -1.221 175.354 176.600 -0.041 0.000 0.972 142 K CA -0.446 55.837 56.287 -0.007 0.000 0.833 142 K CB 2.095 34.575 32.500 -0.034 0.000 1.317 142 K HN 0.037 nan 8.250 nan 0.000 0.441 143 A N 1.294 124.063 122.820 -0.084 0.000 2.446 143 A HA 0.409 4.722 4.320 -0.012 0.000 0.282 143 A C -1.038 176.363 177.584 -0.305 0.000 1.102 143 A CA -0.640 51.263 52.037 -0.223 0.000 0.737 143 A CB 1.020 19.838 19.000 -0.303 0.000 1.212 143 A HN 0.509 nan 8.150 nan 0.000 0.434 144 T N 3.500 117.877 114.554 -0.295 0.000 2.733 144 T HA 0.480 4.823 4.350 -0.012 0.000 0.294 144 T C -0.023 174.463 174.700 -0.357 0.000 0.956 144 T CA -0.033 61.892 62.100 -0.291 0.000 0.987 144 T CB 0.208 68.965 68.868 -0.185 0.000 0.920 144 T HN 0.406 nan 8.240 nan 0.000 0.470 145 L N 4.144 125.108 121.223 -0.431 0.000 2.349 145 L HA 0.549 4.882 4.340 -0.012 0.000 0.275 145 L C 0.364 177.188 176.870 -0.076 0.000 1.115 145 L CA -0.363 54.288 54.840 -0.315 0.000 0.820 145 L CB 0.986 42.784 42.059 -0.435 0.000 1.135 145 L HN 0.526 nan 8.230 nan 0.000 0.445 146 V N 0.543 120.534 119.914 0.127 0.000 2.815 146 V HA 0.664 4.776 4.120 -0.012 0.000 0.314 146 V C -0.729 175.630 176.094 0.442 0.000 1.064 146 V CA -0.861 61.602 62.300 0.272 0.000 0.952 146 V CB 1.753 33.652 31.823 0.128 0.000 1.020 146 V HN 0.894 nan 8.190 nan 0.000 0.439 147 c N 5.631 124.489 118.600 0.430 0.000 2.379 147 c HA 0.745 5.308 4.570 -0.012 0.000 0.323 147 c C -0.448 173.770 174.090 0.213 0.000 1.262 147 c CA -0.568 55.915 56.329 0.258 0.000 1.581 147 c CB 0.033 42.525 42.510 -0.029 0.000 2.221 147 c HN 1.001 nan 8.230 nan 0.000 0.497 148 L N 5.678 127.049 121.223 0.247 0.000 2.313 148 L HA 0.626 4.958 4.340 -0.012 0.000 0.283 148 L C 0.320 177.284 176.870 0.157 0.000 1.013 148 L CA -0.252 54.708 54.840 0.200 0.000 0.816 148 L CB 1.455 43.663 42.059 0.250 0.000 1.236 148 L HN 0.846 nan 8.230 nan 0.000 0.419 149 A N 2.524 125.440 122.820 0.160 0.000 2.271 149 A HA 0.782 5.095 4.320 -0.012 0.000 0.317 149 A C -0.060 177.731 177.584 0.346 0.000 1.245 149 A CA -0.376 51.774 52.037 0.188 0.000 0.857 149 A CB 0.923 19.997 19.000 0.124 0.000 1.175 149 A HN 0.694 nan 8.150 nan 0.000 0.512 150 T N -1.248 113.492 114.554 0.310 0.000 2.903 150 T HA 0.643 4.986 4.350 -0.012 0.000 0.299 150 T C 0.523 175.336 174.700 0.189 0.000 1.093 150 T CA -0.010 62.220 62.100 0.217 0.000 1.002 150 T CB 1.338 70.272 68.868 0.111 0.000 1.127 150 T HN 2.355 nan 8.240 nan 0.000 0.488 151 G N 1.552 110.353 108.800 0.001 0.000 2.246 151 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.273 151 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.273 151 G C -0.251 174.675 174.900 0.043 0.000 1.055 151 G CA 0.357 45.422 45.100 -0.058 0.000 0.851 151 G HN 1.382 nan 8.290 nan 0.000 0.500 152 F N -1.765 118.242 119.950 0.095 0.000 2.523 152 F HA 0.890 5.409 4.527 -0.013 0.000 0.329 152 F C -0.382 175.640 175.800 0.371 0.000 1.061 152 F CA -2.788 55.281 58.000 0.114 0.000 0.967 152 F CB 1.448 40.408 39.000 -0.067 0.000 1.218 152 F HN 0.144 nan 8.300 nan 0.000 0.480 153 Y N 2.681 123.271 120.300 0.484 0.000 2.442 153 Y HA 0.506 5.049 4.550 -0.012 0.000 0.330 153 Y C -2.943 173.251 175.900 0.491 0.000 1.100 153 Y CA -2.366 55.999 58.100 0.443 0.000 1.034 153 Y CB 2.491 41.161 38.460 0.350 0.000 1.285 153 Y HN 0.522 nan 8.280 nan 0.000 0.440 154 P HA 0.115 nan 4.420 nan 0.000 0.277 154 P C -0.755 176.416 177.300 -0.214 0.000 1.271 154 P CA -0.181 62.431 63.100 -0.814 0.000 0.795 154 P CB 0.896 31.901 31.700 -1.159 0.000 1.101 155 D N -0.943 119.190 120.400 -0.445 0.000 2.745 155 D HA -0.054 4.579 4.640 -0.012 0.000 0.229 155 D C -0.301 176.129 176.300 0.217 0.000 1.088 155 D CA 0.328 54.245 54.000 -0.139 0.000 1.054 155 D CB -1.545 38.792 40.800 -0.772 0.000 1.132 155 D HN 0.469 nan 8.370 nan 0.000 0.464 156 H N -0.034 119.033 119.070 -0.004 0.000 2.418 156 H HA 0.366 4.915 4.556 -0.012 0.000 0.238 156 H C -0.304 174.797 175.328 -0.378 0.000 1.403 156 H CA -0.941 54.906 56.048 -0.335 0.000 1.419 156 H CB 0.967 30.464 29.762 -0.443 0.000 1.463 156 H HN 0.170 nan 8.280 nan 0.000 0.515 157 V N -0.613 119.221 119.914 -0.133 0.000 3.040 157 V HA 0.590 4.703 4.120 -0.012 0.000 0.312 157 V C -0.505 175.563 176.094 -0.043 0.000 1.115 157 V CA -1.027 61.185 62.300 -0.146 0.000 0.998 157 V CB 2.994 34.608 31.823 -0.350 0.000 1.042 157 V HN 0.437 nan 8.190 nan 0.000 0.433 158 E N 1.656 121.848 120.200 -0.014 0.000 2.263 158 E HA 0.636 4.979 4.350 -0.012 0.000 0.268 158 E C -1.534 175.077 176.600 0.019 0.000 0.884 158 E CA -0.480 55.958 56.400 0.063 0.000 0.766 158 E CB 2.713 32.504 29.700 0.150 0.000 1.196 158 E HN 0.778 nan 8.360 nan 0.000 0.416 159 L N 2.522 123.762 121.223 0.029 0.000 2.334 159 L HA 0.654 4.987 4.340 -0.012 0.000 0.276 159 L C -1.065 175.811 176.870 0.011 0.000 1.014 159 L CA -0.211 54.622 54.840 -0.013 0.000 0.815 159 L CB 1.286 43.331 42.059 -0.024 0.000 1.268 159 L HN 0.680 nan 8.230 nan 0.000 0.428 160 S N 1.521 117.204 115.700 -0.029 0.000 2.533 160 S HA 0.547 5.010 4.470 -0.012 0.000 0.271 160 S C -1.689 172.870 174.600 -0.067 0.000 1.143 160 S CA -0.849 57.334 58.200 -0.029 0.000 0.891 160 S CB 0.792 64.001 63.200 0.016 0.000 1.105 160 S HN 0.530 nan 8.310 nan 0.000 0.468 161 W N 0.908 122.125 121.300 -0.140 0.000 2.496 161 W HA 0.693 5.345 4.660 -0.013 0.000 0.327 161 W C -1.264 175.115 176.519 -0.233 0.000 1.086 161 W CA -0.111 57.204 57.345 -0.049 0.000 1.222 161 W CB 1.275 30.716 29.460 -0.031 0.000 1.304 161 W HN 0.695 nan 8.180 nan 0.000 0.547 162 W N 4.220 125.638 121.300 0.196 0.000 2.499 162 W HA 0.513 5.167 4.660 -0.011 0.000 0.320 162 W C -0.691 175.856 176.519 0.046 0.000 1.010 162 W CA -1.158 56.227 57.345 0.067 0.000 1.267 162 W CB 1.119 30.570 29.460 -0.014 0.000 1.316 162 W HN 0.132 nan 8.180 nan 0.000 0.431 163 V N 2.560 122.579 119.914 0.175 0.000 2.459 163 V HA 0.497 4.609 4.120 -0.012 0.000 0.295 163 V C 0.427 176.529 176.094 0.013 0.000 1.029 163 V CA -0.874 61.437 62.300 0.018 0.000 0.874 163 V CB 1.589 33.423 31.823 0.019 0.000 0.985 163 V HN 0.729 nan 8.190 nan 0.000 0.438 164 N N 3.813 122.463 118.700 -0.083 0.000 2.696 164 N HA -0.223 4.510 4.740 -0.012 0.000 0.249 164 N C 1.195 176.758 175.510 0.088 0.000 1.090 164 N CA 1.974 55.023 53.050 -0.002 0.000 0.716 164 N CB -1.296 37.198 38.487 0.013 0.000 1.020 164 N HN 1.996 nan 8.380 nan 0.000 0.548 165 G N -1.554 107.332 108.800 0.144 0.000 2.284 165 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.230 165 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.230 165 G C 0.122 175.238 174.900 0.360 0.000 1.021 165 G CA 0.620 45.841 45.100 0.202 0.000 0.619 165 G HN 0.584 nan 8.290 nan 0.000 0.510 166 K N 1.206 121.769 120.400 0.271 0.000 2.098 166 K HA 0.547 4.860 4.320 -0.012 0.000 0.258 166 K C 0.109 176.730 176.600 0.034 0.000 0.973 166 K CA -0.505 55.909 56.287 0.212 0.000 0.898 166 K CB 1.074 33.628 32.500 0.090 0.000 1.057 166 K HN 0.283 nan 8.250 nan 0.000 0.447 167 E N 2.294 122.257 120.200 -0.395 0.000 2.289 167 E HA 0.163 4.506 4.350 -0.012 0.000 0.278 167 E C -0.811 175.498 176.600 -0.485 0.000 1.032 167 E CA -0.813 55.028 56.400 -0.932 0.000 0.854 167 E CB 0.872 29.705 29.700 -1.444 0.000 1.046 167 E HN 0.346 nan 8.360 nan 0.000 0.409 168 V N 2.402 122.079 119.914 -0.395 0.000 2.612 168 V HA 0.393 4.506 4.120 -0.012 0.000 0.301 168 V C -0.309 175.584 176.094 -0.335 0.000 1.046 168 V CA -0.295 61.858 62.300 -0.245 0.000 0.946 168 V CB 1.511 33.274 31.823 -0.099 0.000 1.003 168 V HN 0.920 nan 8.190 nan 0.000 0.459 169 H N 1.253 120.274 119.070 -0.081 0.000 3.170 169 H HA 0.297 4.846 4.556 -0.011 0.000 0.264 169 H C 1.317 176.612 175.328 -0.056 0.000 1.113 169 H CA 0.665 56.680 56.048 -0.056 0.000 1.194 169 H CB 1.023 30.750 29.762 -0.058 0.000 1.553 169 H HN 0.753 nan 8.280 nan 0.000 0.538 170 S N -0.588 115.125 115.700 0.022 0.000 2.575 170 S HA 0.245 4.708 4.470 -0.012 0.000 0.237 170 S C 1.505 176.071 174.600 -0.057 0.000 0.975 170 S CA 0.383 58.576 58.200 -0.011 0.000 0.960 170 S CB 1.033 64.217 63.200 -0.028 0.000 0.822 170 S HN 0.493 nan 8.310 nan 0.000 0.472 171 G N 0.524 109.275 108.800 -0.080 0.000 3.873 171 G HA2 0.308 4.261 3.960 -0.012 0.000 0.232 171 G HA3 0.308 4.261 3.960 -0.012 0.000 0.232 171 G C -0.239 174.579 174.900 -0.137 0.000 1.097 171 G CA -0.019 45.012 45.100 -0.116 0.000 0.889 171 G HN 0.338 nan 8.290 nan 0.000 0.532 172 V N 2.197 122.054 119.914 -0.095 0.000 2.617 172 V HA 0.794 4.907 4.120 -0.012 0.000 0.298 172 V C -0.337 175.761 176.094 0.006 0.000 1.048 172 V CA 0.024 62.278 62.300 -0.075 0.000 0.964 172 V CB 1.803 33.631 31.823 0.008 0.000 1.004 172 V HN 0.575 nan 8.190 nan 0.000 0.466 173 S N 3.585 119.304 115.700 0.032 0.000 2.672 173 S HA 0.637 5.099 4.470 -0.012 0.000 0.291 173 S C -0.595 174.075 174.600 0.117 0.000 1.145 173 S CA -0.608 57.630 58.200 0.064 0.000 1.013 173 S CB 1.545 64.764 63.200 0.032 0.000 1.017 173 S HN 0.827 nan 8.310 nan 0.000 0.487 174 T N 2.656 117.288 114.554 0.130 0.000 2.895 174 T HA 0.436 4.778 4.350 -0.012 0.000 0.283 174 T C -0.642 174.123 174.700 0.109 0.000 1.014 174 T CA -0.673 61.513 62.100 0.142 0.000 1.037 174 T CB 0.785 69.742 68.868 0.149 0.000 1.006 174 T HN 0.645 nan 8.240 nan 0.000 0.468 175 D N 3.775 124.241 120.400 0.109 0.000 2.525 175 D HA 0.040 4.673 4.640 -0.012 0.000 0.235 175 D C -0.962 175.398 176.300 0.100 0.000 1.137 175 D CA -1.304 52.755 54.000 0.098 0.000 0.868 175 D CB 0.743 41.609 40.800 0.109 0.000 1.180 175 D HN 0.286 nan 8.370 nan 0.000 0.465 176 P HA -0.102 nan 4.420 nan 0.000 0.223 176 P C 0.179 177.536 177.300 0.095 0.000 1.151 176 P CA 0.895 64.044 63.100 0.081 0.000 0.787 176 P CB 0.693 32.429 31.700 0.061 0.000 0.788 177 Q N -0.780 119.086 119.800 0.109 0.000 2.353 177 Q HA 0.468 4.800 4.340 -0.012 0.000 0.275 177 Q C -2.883 173.214 176.000 0.162 0.000 1.029 177 Q CA -2.032 53.848 55.803 0.128 0.000 0.848 177 Q CB 2.252 31.058 28.738 0.112 0.000 1.390 177 Q HN -0.172 nan 8.270 nan 0.000 0.401 178 P HA 0.171 nan 4.420 nan 0.000 0.272 178 P C -1.221 176.254 177.300 0.292 0.000 1.223 178 P CA -0.436 62.830 63.100 0.277 0.000 0.784 178 P CB 0.440 32.355 31.700 0.358 0.000 0.923 179 L N 1.652 123.006 121.223 0.219 0.000 2.334 179 L HA 0.393 4.726 4.340 -0.012 0.000 0.277 179 L C -0.041 176.839 176.870 0.016 0.000 1.075 179 L CA -0.553 54.360 54.840 0.121 0.000 0.804 179 L CB 0.777 42.869 42.059 0.054 0.000 1.174 179 L HN 0.154 nan 8.230 nan 0.000 0.438 180 K N 3.451 123.778 120.400 -0.122 0.000 2.379 180 K HA 0.067 4.380 4.320 -0.012 0.000 0.284 180 K C 0.448 176.886 176.600 -0.270 0.000 1.044 180 K CA 0.046 56.084 56.287 -0.415 0.000 0.974 180 K CB 0.964 33.279 32.500 -0.308 0.000 0.962 180 K HN 0.743 nan 8.250 nan 0.000 0.474 181 E N 1.949 121.960 120.200 -0.315 0.000 2.216 181 E HA -0.139 4.204 4.350 -0.012 0.000 0.192 181 E C -0.091 176.410 176.600 -0.166 0.000 0.988 181 E CA 0.934 57.213 56.400 -0.202 0.000 0.834 181 E CB 0.323 29.901 29.700 -0.202 0.000 0.772 181 E HN 0.396 nan 8.360 nan 0.000 0.479 182 Q N 0.231 119.917 119.800 -0.190 0.000 3.021 182 Q HA 0.142 4.475 4.340 -0.012 0.000 0.234 182 Q C -2.526 173.394 176.000 -0.132 0.000 0.930 182 Q CA -1.524 54.195 55.803 -0.140 0.000 0.714 182 Q CB 1.839 30.499 28.738 -0.131 0.000 1.325 182 Q HN -0.063 nan 8.270 nan 0.000 0.473 183 P HA 0.087 nan 4.420 nan 0.000 0.235 183 P C -0.318 176.949 177.300 -0.055 0.000 1.765 183 P CA 0.418 63.470 63.100 -0.080 0.000 1.034 183 P CB 0.330 31.996 31.700 -0.058 0.000 1.984 184 A N 1.522 124.306 122.820 -0.059 0.000 2.680 184 A HA 0.260 4.573 4.320 -0.012 0.000 0.183 184 A C 0.203 177.762 177.584 -0.040 0.000 1.506 184 A CA 0.038 52.050 52.037 -0.042 0.000 1.119 184 A CB 0.151 19.126 19.000 -0.041 0.000 1.424 184 A HN 0.292 nan 8.150 nan 0.000 0.540 185 L N 0.178 121.366 121.223 -0.058 0.000 2.342 185 L HA 0.454 4.787 4.340 -0.012 0.000 0.271 185 L C 0.668 177.515 176.870 -0.039 0.000 1.008 185 L CA -0.740 54.066 54.840 -0.056 0.000 0.818 185 L CB 1.733 43.739 42.059 -0.088 0.000 1.296 185 L HN 0.220 nan 8.230 nan 0.000 0.427 186 N N -0.253 118.437 118.700 -0.016 0.000 2.446 186 N HA -0.098 4.635 4.740 -0.012 0.000 0.179 186 N C 0.434 175.939 175.510 -0.009 0.000 1.054 186 N CA 0.402 53.470 53.050 0.029 0.000 0.905 186 N CB 0.267 38.782 38.487 0.046 0.000 0.973 186 N HN 0.601 nan 8.380 nan 0.000 0.448 187 D N 0.159 120.490 120.400 -0.116 0.000 2.277 187 D HA -0.048 4.585 4.640 -0.012 0.000 0.208 187 D C 0.464 176.515 176.300 -0.415 0.000 0.962 187 D CA 0.427 54.252 54.000 -0.293 0.000 0.865 187 D CB -0.345 40.340 40.800 -0.192 0.000 0.939 187 D HN 0.021 nan 8.370 nan 0.000 0.510 188 S N 0.894 116.461 115.700 -0.222 0.000 2.702 188 S HA -0.061 4.402 4.470 -0.012 0.000 0.314 188 S C 0.529 174.989 174.600 -0.233 0.000 1.244 188 S CA -0.214 57.842 58.200 -0.239 0.000 1.058 188 S CB 0.317 63.367 63.200 -0.250 0.000 0.783 188 S HN 0.029 nan 8.310 nan 0.000 0.503 189 R N 2.578 122.938 120.500 -0.233 0.000 2.583 189 R HA 0.452 4.785 4.340 -0.012 0.000 0.268 189 R C -0.852 175.253 176.300 -0.325 0.000 1.101 189 R CA -0.318 55.717 56.100 -0.108 0.000 1.180 189 R CB 0.436 30.632 30.300 -0.172 0.000 1.128 189 R HN 0.639 nan 8.270 nan 0.000 0.568 190 Y N -1.018 119.023 120.300 -0.431 0.000 2.598 190 Y HA 0.653 5.195 4.550 -0.012 0.000 0.340 190 Y C -0.195 175.173 175.900 -0.887 0.000 1.038 190 Y CA -0.773 56.937 58.100 -0.651 0.000 1.100 190 Y CB 2.346 40.346 38.460 -0.768 0.000 1.281 190 Y HN 0.639 nan 8.280 nan 0.000 0.488 191 A N 1.746 124.397 122.820 -0.282 0.000 2.475 191 A HA 0.827 5.140 4.320 -0.012 0.000 0.301 191 A C -2.328 175.382 177.584 0.210 0.000 1.059 191 A CA -0.623 51.401 52.037 -0.022 0.000 0.710 191 A CB 1.684 20.680 19.000 -0.007 0.000 1.288 191 A HN 0.647 nan 8.150 nan 0.000 0.408 192 L N 1.449 122.875 121.223 0.337 0.000 2.464 192 L HA 0.739 5.072 4.340 -0.012 0.000 0.266 192 L C -0.122 176.861 176.870 0.187 0.000 0.965 192 L CA 0.156 55.164 54.840 0.280 0.000 0.833 192 L CB 2.338 44.609 42.059 0.353 0.000 1.296 192 L HN 0.966 nan 8.230 nan 0.000 0.405 193 S N 2.459 118.245 115.700 0.144 0.000 2.537 193 S HA 0.915 5.378 4.470 -0.012 0.000 0.301 193 S C -0.580 174.107 174.600 0.146 0.000 1.092 193 S CA -0.520 57.756 58.200 0.126 0.000 1.048 193 S CB 1.832 65.083 63.200 0.084 0.000 1.053 193 S HN 0.763 nan 8.310 nan 0.000 0.501 194 S N 0.577 116.393 115.700 0.193 0.000 2.588 194 S HA 0.757 5.220 4.470 -0.012 0.000 0.275 194 S C -1.608 173.209 174.600 0.362 0.000 1.130 194 S CA -0.838 57.529 58.200 0.279 0.000 0.855 194 S CB 1.294 64.711 63.200 0.361 0.000 1.116 194 S HN 0.731 nan 8.310 nan 0.000 0.472 195 R N 1.567 122.219 120.500 0.255 0.000 2.439 195 R HA 0.639 4.972 4.340 -0.012 0.000 0.310 195 R C -1.587 174.594 176.300 -0.199 0.000 0.955 195 R CA -0.507 55.626 56.100 0.054 0.000 0.853 195 R CB 1.391 31.689 30.300 -0.004 0.000 1.171 195 R HN 0.495 nan 8.270 nan 0.000 0.449 196 L N 2.717 123.606 121.223 -0.556 0.000 2.319 196 L HA 0.578 4.911 4.340 -0.012 0.000 0.281 196 L C -0.831 175.734 176.870 -0.508 0.000 1.005 196 L CA -0.282 54.068 54.840 -0.816 0.000 0.828 196 L CB 1.188 42.224 42.059 -1.706 0.000 1.227 196 L HN 0.541 nan 8.230 nan 0.000 0.415 197 R N 4.658 124.963 120.500 -0.324 0.000 2.343 197 R HA 0.783 5.115 4.340 -0.012 0.000 0.320 197 R C -1.066 175.143 176.300 -0.153 0.000 0.956 197 R CA -0.564 55.401 56.100 -0.226 0.000 0.836 197 R CB 1.296 31.501 30.300 -0.159 0.000 1.151 197 R HN 0.633 nan 8.270 nan 0.000 0.450 198 V N 0.528 120.385 119.914 -0.095 0.000 3.181 198 V HA 0.656 4.769 4.120 -0.012 0.000 0.314 198 V C 0.084 176.220 176.094 0.070 0.000 1.173 198 V CA -0.976 61.342 62.300 0.029 0.000 1.052 198 V CB 1.544 33.528 31.823 0.269 0.000 1.123 198 V HN 0.849 nan 8.190 nan 0.000 0.454 199 S N 0.282 116.063 115.700 0.135 0.000 2.614 199 S HA 0.607 5.070 4.470 -0.012 0.000 0.265 199 S C 1.227 175.967 174.600 0.233 0.000 1.303 199 S CA 0.072 58.358 58.200 0.143 0.000 1.000 199 S CB 1.141 64.416 63.200 0.124 0.000 0.935 199 S HN 1.792 nan 8.310 nan 0.000 0.551 200 A N 1.301 124.231 122.820 0.184 0.000 1.930 200 A HA -0.008 4.305 4.320 -0.012 0.000 0.217 200 A C 2.340 180.074 177.584 0.250 0.000 1.175 200 A CA 1.831 54.005 52.037 0.227 0.000 0.627 200 A CB -1.839 17.255 19.000 0.156 0.000 0.815 200 A HN 1.149 nan 8.150 nan 0.000 0.443 201 T N -4.105 110.571 114.554 0.203 0.000 3.055 201 T HA -0.007 4.336 4.350 -0.012 0.000 0.265 201 T C 1.487 176.320 174.700 0.221 0.000 1.111 201 T CA 1.131 63.334 62.100 0.172 0.000 1.118 201 T CB -0.347 68.600 68.868 0.133 0.000 0.909 201 T HN 0.276 nan 8.240 nan 0.000 0.501 202 F N 0.251 120.294 119.950 0.155 0.000 2.473 202 F HA 0.271 4.792 4.527 -0.011 0.000 0.294 202 F C 1.997 177.986 175.800 0.315 0.000 1.103 202 F CA -0.273 57.840 58.000 0.189 0.000 1.442 202 F CB -0.095 39.013 39.000 0.181 0.000 1.097 202 F HN 0.293 nan 8.300 nan 0.000 0.547 203 W N 0.935 122.369 121.300 0.224 0.000 2.481 203 W HA -0.094 4.559 4.660 -0.011 0.000 0.293 203 W C 1.359 177.947 176.519 0.116 0.000 1.201 203 W CA 0.898 58.353 57.345 0.182 0.000 1.328 203 W CB -0.474 29.034 29.460 0.081 0.000 1.112 203 W HN 0.016 nan 8.180 nan 0.000 0.546 204 Q N 0.529 120.281 119.800 -0.080 0.000 2.488 204 Q HA -0.105 4.228 4.340 -0.012 0.000 0.211 204 Q C -0.104 175.777 176.000 -0.199 0.000 0.967 204 Q CA 0.485 56.152 55.803 -0.227 0.000 0.926 204 Q CB -0.231 28.506 28.738 -0.002 0.000 0.992 204 Q HN -0.002 nan 8.270 nan 0.000 0.506 205 D N 0.972 121.269 120.400 -0.173 0.000 2.343 205 D HA 0.008 4.640 4.640 -0.012 0.000 0.255 205 D C -1.826 174.365 176.300 -0.180 0.000 1.187 205 D CA -2.131 51.774 54.000 -0.158 0.000 0.875 205 D CB 1.167 41.859 40.800 -0.179 0.000 1.136 205 D HN -0.021 nan 8.370 nan 0.000 0.469 206 P HA 0.058 nan 4.420 nan 0.000 0.255 206 P C 0.914 178.258 177.300 0.074 0.000 1.301 206 P CA 0.134 63.206 63.100 -0.047 0.000 0.817 206 P CB 0.253 31.912 31.700 -0.069 0.000 1.259 207 R N 0.128 120.639 120.500 0.018 0.000 2.161 207 R HA 0.077 4.410 4.340 -0.012 0.000 0.213 207 R C 0.352 176.705 176.300 0.089 0.000 1.055 207 R CA 0.250 56.397 56.100 0.077 0.000 0.996 207 R CB -0.048 30.247 30.300 -0.008 0.000 0.901 207 R HN 0.051 nan 8.270 nan 0.000 0.456 208 N N 1.253 119.879 118.700 -0.124 0.000 2.430 208 N HA -0.042 4.691 4.740 -0.012 0.000 0.265 208 N C -1.287 173.922 175.510 -0.502 0.000 1.100 208 N CA 0.217 53.016 53.050 -0.418 0.000 0.961 208 N CB 0.808 38.824 38.487 -0.784 0.000 1.075 208 N HN 0.293 nan 8.380 nan 0.000 0.478 209 H N 2.978 121.538 119.070 -0.850 0.000 2.519 209 H HA 0.275 4.824 4.556 -0.012 0.000 0.316 209 H C -0.944 173.943 175.328 -0.736 0.000 1.065 209 H CA -0.558 54.791 56.048 -1.164 0.000 1.264 209 H CB 0.486 29.464 29.762 -1.307 0.000 1.413 209 H HN 0.292 nan 8.280 nan 0.000 0.465 210 F N 4.317 123.958 119.950 -0.514 0.000 2.444 210 F HA 0.410 4.929 4.527 -0.012 0.000 0.342 210 F C 0.394 176.014 175.800 -0.301 0.000 1.121 210 F CA -0.730 57.159 58.000 -0.186 0.000 0.997 210 F CB 1.438 40.526 39.000 0.147 0.000 1.130 210 F HN 0.379 nan 8.300 nan 0.000 0.454 211 R N 2.610 123.123 120.500 0.021 0.000 2.532 211 R HA 0.523 4.856 4.340 -0.012 0.000 0.297 211 R C -1.606 174.683 176.300 -0.019 0.000 0.984 211 R CA -0.544 55.526 56.100 -0.052 0.000 0.884 211 R CB 1.510 31.705 30.300 -0.176 0.000 1.182 211 R HN 0.862 nan 8.270 nan 0.000 0.442 212 c N 4.208 122.632 118.600 -0.294 0.000 2.394 212 c HA 0.325 4.888 4.570 -0.012 0.000 0.362 212 c C -0.141 173.765 174.090 -0.307 0.000 1.268 212 c CA -0.098 55.842 56.329 -0.650 0.000 1.828 212 c CB 0.530 42.566 42.510 -0.791 0.000 2.442 212 c HN 0.775 nan 8.230 nan 0.000 0.549 213 Q N 4.004 123.682 119.800 -0.204 0.000 2.322 213 Q HA 0.613 4.946 4.340 -0.012 0.000 0.265 213 Q C -1.371 174.568 176.000 -0.102 0.000 0.985 213 Q CA -0.417 55.332 55.803 -0.091 0.000 0.849 213 Q CB 1.858 30.635 28.738 0.065 0.000 1.274 213 Q HN 0.688 nan 8.270 nan 0.000 0.449 214 V N 4.013 123.856 119.914 -0.118 0.000 2.350 214 V HA 0.179 4.291 4.120 -0.012 0.000 0.285 214 V C -0.402 175.621 176.094 -0.118 0.000 1.014 214 V CA -0.746 61.479 62.300 -0.125 0.000 0.831 214 V CB 1.475 33.194 31.823 -0.173 0.000 1.000 214 V HN 0.710 nan 8.190 nan 0.000 0.433 215 Q N 4.249 123.984 119.800 -0.108 0.000 2.288 215 Q HA 0.475 4.808 4.340 -0.012 0.000 0.258 215 Q C -1.311 174.547 176.000 -0.238 0.000 0.957 215 Q CA 0.075 55.766 55.803 -0.187 0.000 0.919 215 Q CB 1.140 29.777 28.738 -0.169 0.000 1.185 215 Q HN 0.594 nan 8.270 nan 0.000 0.408 216 F N 4.427 124.088 119.950 -0.480 0.000 2.532 216 F HA 0.532 5.052 4.527 -0.012 0.000 0.321 216 F C -1.823 173.634 175.800 -0.571 0.000 1.089 216 F CA -1.010 56.730 58.000 -0.432 0.000 0.926 216 F CB 1.165 39.988 39.000 -0.295 0.000 1.168 216 F HN 0.564 nan 8.300 nan 0.000 0.459 217 Y N 4.458 124.081 120.300 -1.128 0.000 2.328 217 Y HA 0.641 5.184 4.550 -0.012 0.000 0.337 217 Y C 0.538 175.795 175.900 -1.071 0.000 0.966 217 Y CA -0.200 57.387 58.100 -0.855 0.000 1.136 217 Y CB 1.545 39.679 38.460 -0.543 0.000 1.170 217 Y HN 0.791 nan 8.280 nan 0.000 0.470 218 G N 2.193 110.674 108.800 -0.532 0.000 3.382 218 G HA2 0.457 4.410 3.960 -0.012 0.000 0.183 218 G HA3 0.457 4.410 3.960 -0.012 0.000 0.183 218 G C -0.550 174.301 174.900 -0.082 0.000 1.246 218 G CA -0.754 44.172 45.100 -0.290 0.000 0.828 218 G HN 0.395 nan 8.290 nan 0.000 0.728 219 L N 0.968 122.158 121.223 -0.054 0.000 2.488 219 L HA 0.529 4.862 4.340 -0.012 0.000 0.249 219 L C 0.819 177.668 176.870 -0.035 0.000 1.151 219 L CA -0.627 54.192 54.840 -0.035 0.000 0.806 219 L CB 1.430 43.444 42.059 -0.074 0.000 1.261 219 L HN 0.594 nan 8.230 nan 0.000 0.484 220 S N -1.791 113.901 115.700 -0.014 0.000 2.747 220 S HA 0.285 4.747 4.470 -0.012 0.000 0.300 220 S C 0.442 175.031 174.600 -0.018 0.000 1.121 220 S CA -0.875 57.318 58.200 -0.012 0.000 0.995 220 S CB 1.561 64.766 63.200 0.009 0.000 1.113 220 S HN 0.587 nan 8.310 nan 0.000 0.547 221 E N 0.550 120.740 120.200 -0.015 0.000 2.268 221 E HA -0.135 4.207 4.350 -0.012 0.000 0.195 221 E C 1.102 177.707 176.600 0.008 0.000 0.995 221 E CA 0.631 57.023 56.400 -0.013 0.000 0.836 221 E CB -0.292 29.401 29.700 -0.011 0.000 0.763 221 E HN 0.486 nan 8.360 nan 0.000 0.491 222 N N 1.144 119.853 118.700 0.015 0.000 2.205 222 N HA -0.094 4.638 4.740 -0.012 0.000 0.186 222 N C -0.006 175.530 175.510 0.045 0.000 1.015 222 N CA 0.853 53.919 53.050 0.028 0.000 0.862 222 N CB -0.163 38.339 38.487 0.026 0.000 0.986 222 N HN 0.109 nan 8.380 nan 0.000 0.429 223 D N 0.871 121.302 120.400 0.052 0.000 2.382 223 D HA -0.022 4.610 4.640 -0.012 0.000 0.245 223 D C 0.195 176.579 176.300 0.141 0.000 1.120 223 D CA -0.003 54.051 54.000 0.090 0.000 0.890 223 D CB 0.469 41.325 40.800 0.093 0.000 1.201 223 D HN 0.178 nan 8.370 nan 0.000 0.433 224 E N 2.163 122.448 120.200 0.142 0.000 2.415 224 E HA 0.034 4.377 4.350 -0.012 0.000 0.260 224 E C -1.004 175.750 176.600 0.258 0.000 1.016 224 E CA -0.198 56.289 56.400 0.146 0.000 0.924 224 E CB 0.537 30.289 29.700 0.085 0.000 0.961 224 E HN 0.402 nan 8.360 nan 0.000 0.459 225 W N 5.320 126.619 121.300 -0.001 0.000 2.884 225 W HA 0.204 4.857 4.660 -0.012 0.000 0.336 225 W C -1.443 175.071 176.519 -0.009 0.000 1.038 225 W CA -0.641 56.700 57.345 -0.007 0.000 1.247 225 W CB 1.769 31.224 29.460 -0.009 0.000 1.351 225 W HN 0.570 nan 8.180 nan 0.000 0.446 226 T N 1.901 116.100 114.554 -0.592 0.000 3.658 226 T HA 0.266 4.609 4.350 -0.012 0.000 0.245 226 T C -0.361 174.015 174.700 -0.539 0.000 1.292 226 T CA -0.442 61.417 62.100 -0.402 0.000 1.598 226 T CB 0.832 69.577 68.868 -0.205 0.000 0.861 226 T HN 0.283 nan 8.240 nan 0.000 0.663 227 Q N 0.579 119.944 119.800 -0.725 0.000 2.359 227 Q HA 0.446 4.779 4.340 -0.012 0.000 0.275 227 Q C -0.175 175.793 176.000 -0.053 0.000 1.082 227 Q CA -0.762 54.827 55.803 -0.357 0.000 0.849 227 Q CB 1.845 30.363 28.738 -0.367 0.000 1.377 227 Q HN 0.126 nan 8.270 nan 0.000 0.452 228 D N 0.142 120.543 120.400 0.001 0.000 2.340 228 D HA 0.013 4.646 4.640 -0.012 0.000 0.220 228 D C 0.447 176.809 176.300 0.103 0.000 1.039 228 D CA 0.296 54.329 54.000 0.055 0.000 0.866 228 D CB 0.389 41.205 40.800 0.027 0.000 0.913 228 D HN 0.238 nan 8.370 nan 0.000 0.523 229 R N 0.742 121.328 120.500 0.143 0.000 2.594 229 R HA 0.379 4.712 4.340 -0.012 0.000 0.272 229 R C -0.147 176.305 176.300 0.254 0.000 1.074 229 R CA -0.410 55.795 56.100 0.175 0.000 1.105 229 R CB 0.598 31.004 30.300 0.176 0.000 1.008 229 R HN -0.086 nan 8.270 nan 0.000 0.472 230 A N 3.965 126.856 122.820 0.118 0.000 2.488 230 A HA 0.066 4.379 4.320 -0.012 0.000 0.249 230 A C -0.193 177.296 177.584 -0.158 0.000 1.083 230 A CA -0.149 51.906 52.037 0.030 0.000 0.768 230 A CB 0.151 19.139 19.000 -0.020 0.000 1.017 230 A HN 0.832 nan 8.150 nan 0.000 0.496 231 K N 3.648 123.811 120.400 -0.395 0.000 2.466 231 K HA 0.079 4.392 4.320 -0.012 0.000 0.278 231 K C -2.116 174.079 176.600 -0.675 0.000 1.048 231 K CA -0.846 54.791 56.287 -1.083 0.000 1.088 231 K CB 0.336 32.403 32.500 -0.721 0.000 0.884 231 K HN 0.389 nan 8.250 nan 0.000 0.478 232 P HA 0.028 nan 4.420 nan 0.000 0.225 232 P C -0.253 176.964 177.300 -0.139 0.000 1.813 232 P CA -0.421 62.479 63.100 -0.333 0.000 1.013 232 P CB -0.114 31.402 31.700 -0.306 0.000 1.961 233 V N -0.987 118.844 119.914 -0.138 0.000 3.489 233 V HA 0.339 4.452 4.120 -0.012 0.000 0.297 233 V C 0.638 176.729 176.094 -0.005 0.000 1.071 233 V CA -0.321 61.929 62.300 -0.083 0.000 1.074 233 V CB -0.655 31.109 31.823 -0.100 0.000 1.188 233 V HN 0.134 nan 8.190 nan 0.000 0.458 234 T N 3.629 118.137 114.554 -0.077 0.000 2.817 234 T HA 0.421 4.763 4.350 -0.012 0.000 0.295 234 T C -0.070 174.562 174.700 -0.114 0.000 0.958 234 T CA 0.260 62.268 62.100 -0.155 0.000 1.157 234 T CB -0.429 68.340 68.868 -0.165 0.000 0.898 234 T HN 1.026 nan 8.240 nan 0.000 0.536 235 Q N 2.584 122.322 119.800 -0.103 0.000 2.578 235 Q HA 0.495 4.828 4.340 -0.012 0.000 0.284 235 Q C -1.852 174.092 176.000 -0.094 0.000 0.960 235 Q CA -0.984 54.774 55.803 -0.076 0.000 0.809 235 Q CB 1.136 29.857 28.738 -0.028 0.000 1.462 235 Q HN 0.488 nan 8.270 nan 0.000 0.392 236 I N 2.197 122.704 120.570 -0.105 0.000 2.336 236 I HA 0.416 4.579 4.170 -0.012 0.000 0.292 236 I C -0.669 175.389 176.117 -0.098 0.000 0.991 236 I CA -1.146 60.087 61.300 -0.112 0.000 1.227 236 I CB 1.766 39.693 38.000 -0.122 0.000 1.366 236 I HN 0.422 nan 8.210 nan 0.000 0.466 237 V N 5.306 125.158 119.914 -0.103 0.000 2.448 237 V HA 0.360 4.473 4.120 -0.012 0.000 0.295 237 V C 0.068 176.101 176.094 -0.102 0.000 1.025 237 V CA -0.411 61.830 62.300 -0.098 0.000 0.859 237 V CB 1.626 33.385 31.823 -0.106 0.000 0.988 237 V HN 0.716 nan 8.190 nan 0.000 0.431 238 S N 2.652 118.298 115.700 -0.090 0.000 2.537 238 S HA 0.902 5.365 4.470 -0.012 0.000 0.301 238 S C -0.083 174.477 174.600 -0.067 0.000 1.092 238 S CA -0.270 57.874 58.200 -0.093 0.000 1.048 238 S CB 1.782 64.928 63.200 -0.090 0.000 1.053 238 S HN 1.104 nan 8.310 nan 0.000 0.501 239 A N 2.295 125.067 122.820 -0.081 0.000 2.469 239 A HA 0.867 5.179 4.320 -0.012 0.000 0.299 239 A C -0.823 176.751 177.584 -0.016 0.000 1.098 239 A CA -0.784 51.230 52.037 -0.039 0.000 0.737 239 A CB 1.343 20.316 19.000 -0.046 0.000 1.312 239 A HN 0.844 nan 8.150 nan 0.000 0.414 240 E N -0.154 120.081 120.200 0.058 0.000 2.429 240 E HA 0.822 5.165 4.350 -0.012 0.000 0.276 240 E C -0.819 175.891 176.600 0.184 0.000 0.953 240 E CA -0.892 55.575 56.400 0.111 0.000 0.787 240 E CB 2.129 31.963 29.700 0.224 0.000 1.307 240 E HN 1.380 nan 8.360 nan 0.000 0.458 241 A N 0.749 123.703 122.820 0.223 0.000 2.587 241 A HA 0.649 4.962 4.320 -0.012 0.000 0.293 241 A C -2.211 175.554 177.584 0.301 0.000 1.087 241 A CA -0.858 51.382 52.037 0.338 0.000 0.692 241 A CB 0.969 20.206 19.000 0.395 0.000 1.291 241 A HN 0.595 nan 8.150 nan 0.000 0.407 242 W N 0.248 121.747 121.300 0.332 0.000 2.689 242 W HA 0.559 5.212 4.660 -0.011 0.000 0.340 242 W C 0.816 177.297 176.519 -0.064 0.000 1.060 242 W CA 0.017 57.481 57.345 0.198 0.000 1.218 242 W CB 1.931 31.440 29.460 0.082 0.000 1.410 242 W HN 1.111 nan 8.180 nan 0.000 0.528 243 G N 2.504 111.300 108.800 -0.007 0.000 2.265 243 G HA2 0.089 4.042 3.960 -0.012 0.000 0.240 243 G HA3 0.089 4.042 3.960 -0.012 0.000 0.240 243 G C -0.434 174.164 174.900 -0.502 0.000 1.270 243 G CA -0.472 44.241 45.100 -0.645 0.000 0.901 243 G HN 0.501 nan 8.290 nan 0.000 0.507 244 R N 2.460 122.503 120.500 -0.762 0.000 2.215 244 R HA 0.482 4.815 4.340 -0.012 0.000 0.336 244 R C 0.363 176.529 176.300 -0.224 0.000 0.996 244 R CA -0.665 55.268 56.100 -0.278 0.000 0.847 244 R CB 0.741 31.027 30.300 -0.024 0.000 1.127 244 R HN 0.479 nan 8.270 nan 0.000 0.465 245 A N 5.213 127.953 122.820 -0.133 0.000 2.981 245 A HA 0.127 4.440 4.320 -0.012 0.000 0.280 245 A C -0.742 176.824 177.584 -0.030 0.000 1.797 245 A CA -0.162 51.823 52.037 -0.086 0.000 1.456 245 A CB -0.406 18.553 19.000 -0.068 0.000 1.057 245 A HN 0.770 nan 8.150 nan 0.000 0.602 246 D N 0.000 120.399 120.400 -0.002 0.000 6.856 246 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 246 D CA 0.000 54.022 54.000 0.037 0.000 0.868 246 D CB 0.000 40.846 40.800 0.077 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683