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 1bvu_1_C DATA FIRST_RESID 3 DATA SEQUENCE QDPFEIAVKQ LERAAQYMDI SEEALEFLKR PQRIVEVSIP VEMDDGSVKV DATA SEQUENCE FTGFRVQYNW ARGPTKGGIR WHPEETLSTV KALAAWMTWK TAVMDLPYGG DATA SEQUENCE GKGGVICNPK EMSDREKERL ARGYVRAIYD VISPYTDIPA PDVYTNPQIM DATA SEQUENCE AWMMDEYETI SRRKDPSFGV ITGKPPSVGG IVARMDATAR GASYTVREAA DATA SEQUENCE KALGMDLKGK TIAIQGYGNA GYYMAKIMSE EYGMKVVAVS DTKGGIYNPD DATA SEQUENCE GLNADEVLAW KKKTGSVKDF PGATNITNEE LLELEVDVLA PSAIEEVITK DATA SEQUENCE KNADNIKAKI VAELANGPTT PEADEILYEK GILIIPDFLC NAGGVTVSYF DATA SEQUENCE EWVQNITGDY WTVEETRAKL DKKMTKAFWD VYNTHKEKNI NMRDAAYVVA DATA SEQUENCE VSRVYQAMKD RGWIKK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.061 176.000 0.102 0.000 1.003 3 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 3 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 4 D N 0.250 120.687 120.400 0.062 0.000 1.708 4 D HA -0.258 4.382 4.640 -0.000 0.000 0.603 4 D C -1.198 175.143 176.300 0.068 0.000 0.756 4 D CA 3.607 57.637 54.000 0.051 0.000 1.689 4 D CB -0.796 40.021 40.800 0.029 0.000 0.704 4 D HN 0.447 nan 8.370 nan 0.000 0.306 5 P HA -0.122 nan 4.420 nan 0.000 0.217 5 P C 1.413 178.812 177.300 0.165 0.000 1.148 5 P CA 1.240 64.379 63.100 0.065 0.000 0.834 5 P CB -0.193 31.515 31.700 0.015 0.000 0.783 6 F N 0.746 120.712 119.950 0.026 0.000 2.128 6 F HA -0.065 4.462 4.527 -0.000 0.000 0.295 6 F C 2.081 177.936 175.800 0.091 0.000 1.100 6 F CA 1.252 59.292 58.000 0.066 0.000 1.260 6 F CB -0.859 38.171 39.000 0.049 0.000 1.009 6 F HN -0.120 nan 8.300 nan 0.000 0.476 7 E N 0.368 120.574 120.200 0.011 0.000 2.097 7 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 7 E C 2.151 178.719 176.600 -0.053 0.000 1.000 7 E CA 2.192 58.541 56.400 -0.085 0.000 0.804 7 E CB -0.360 29.331 29.700 -0.014 0.000 0.740 7 E HN 0.462 nan 8.360 nan 0.000 0.454 8 I N 0.826 121.411 120.570 0.025 0.000 2.264 8 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 8 I C 2.407 178.605 176.117 0.134 0.000 1.111 8 I CA 1.228 62.567 61.300 0.065 0.000 1.382 8 I CB -0.320 37.729 38.000 0.081 0.000 1.060 8 I HN 0.075 nan 8.210 nan 0.000 0.418 9 A N 0.239 123.181 122.820 0.204 0.000 1.968 9 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 9 A C 2.443 180.116 177.584 0.148 0.000 1.169 9 A CA 1.270 53.566 52.037 0.430 0.000 0.638 9 A CB -0.793 18.596 19.000 0.648 0.000 0.812 9 A HN 0.232 nan 8.150 nan 0.000 0.446 10 V N 0.484 120.332 119.914 -0.111 0.000 2.358 10 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 10 V C 2.398 178.422 176.094 -0.117 0.000 1.047 10 V CA 2.187 64.375 62.300 -0.187 0.000 1.035 10 V CB -0.617 30.980 31.823 -0.375 0.000 0.658 10 V HN 0.535 nan 8.190 nan 0.000 0.452 11 K N -0.288 120.058 120.400 -0.090 0.000 2.063 11 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 11 K C 2.229 178.752 176.600 -0.129 0.000 1.048 11 K CA 1.469 57.703 56.287 -0.088 0.000 0.928 11 K CB -0.278 32.192 32.500 -0.050 0.000 0.713 11 K HN 0.521 nan 8.250 nan 0.000 0.442 12 Q N 0.696 120.424 119.800 -0.120 0.000 2.096 12 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 12 Q C 2.297 177.970 176.000 -0.545 0.000 0.982 12 Q CA 1.236 56.861 55.803 -0.297 0.000 0.850 12 Q CB -0.287 28.323 28.738 -0.213 0.000 0.901 12 Q HN 0.238 nan 8.270 nan 0.000 0.422 13 L N 1.105 122.100 121.223 -0.379 0.000 1.994 13 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 13 L C 1.972 178.663 176.870 -0.298 0.000 1.071 13 L CA 1.865 56.474 54.840 -0.384 0.000 0.745 13 L CB -0.535 41.416 42.059 -0.180 0.000 0.892 13 L HN 0.107 nan 8.230 nan 0.000 0.431 14 E N -0.427 119.648 120.200 -0.207 0.000 2.070 14 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 14 E C 2.324 178.813 176.600 -0.184 0.000 1.004 14 E CA 1.743 58.042 56.400 -0.168 0.000 0.805 14 E CB -0.242 29.380 29.700 -0.130 0.000 0.744 14 E HN 0.501 nan 8.360 nan 0.000 0.451 15 R N 0.593 120.976 120.500 -0.195 0.000 2.092 15 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 15 R C 2.163 178.377 176.300 -0.143 0.000 1.119 15 R CA 1.325 57.324 56.100 -0.170 0.000 0.970 15 R CB -0.185 30.041 30.300 -0.122 0.000 0.864 15 R HN 0.126 nan 8.270 nan 0.000 0.440 16 A N 0.934 123.640 122.820 -0.190 0.000 1.930 16 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 16 A C 2.438 179.994 177.584 -0.047 0.000 1.175 16 A CA 1.417 53.414 52.037 -0.066 0.000 0.627 16 A CB -0.871 17.977 19.000 -0.254 0.000 0.815 16 A HN 0.546 nan 8.150 nan 0.000 0.443 17 A N 0.584 123.310 122.820 -0.158 0.000 1.958 17 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 17 A C 2.200 179.680 177.584 -0.173 0.000 1.178 17 A CA 2.039 53.978 52.037 -0.163 0.000 0.642 17 A CB -0.763 18.132 19.000 -0.175 0.000 0.816 17 A HN 0.812 nan 8.150 nan 0.000 0.453 18 Q N -1.720 117.925 119.800 -0.258 0.000 2.291 18 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 18 Q C 0.717 176.445 176.000 -0.454 0.000 0.976 18 Q CA 1.651 57.224 55.803 -0.384 0.000 0.875 18 Q CB -0.446 27.976 28.738 -0.526 0.000 0.927 18 Q HN 0.743 nan 8.270 nan 0.000 0.450 19 Y N 1.468 121.715 120.300 -0.089 0.000 2.495 19 Y HA 0.347 4.897 4.550 -0.000 0.000 0.293 19 Y C 0.725 176.586 175.900 -0.064 0.000 1.186 19 Y CA -0.253 57.805 58.100 -0.070 0.000 1.266 19 Y CB 0.045 38.463 38.460 -0.070 0.000 1.101 19 Y HN 0.251 nan 8.280 nan 0.000 0.517 20 M N -3.196 116.404 119.600 0.001 0.000 2.773 20 M HA 0.459 4.939 4.480 -0.000 0.000 0.270 20 M C -1.918 174.351 176.300 -0.050 0.000 1.238 20 M CA -0.914 54.380 55.300 -0.010 0.000 0.832 20 M CB 2.088 34.685 32.600 -0.005 0.000 1.672 20 M HN -0.294 nan 8.290 nan 0.000 0.480 21 D N 2.262 122.647 120.400 -0.025 0.000 2.347 21 D HA 0.648 5.288 4.640 -0.000 0.000 0.235 21 D C -1.424 174.837 176.300 -0.065 0.000 1.149 21 D CA 0.142 54.130 54.000 -0.020 0.000 0.850 21 D CB 1.160 41.979 40.800 0.033 0.000 1.061 21 D HN 0.674 nan 8.370 nan 0.000 0.487 22 I N 1.167 121.639 120.570 -0.162 0.000 2.715 22 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 22 I C -0.397 175.570 176.117 -0.250 0.000 1.371 22 I CA -0.493 60.542 61.300 -0.442 0.000 1.056 22 I CB 1.606 39.169 38.000 -0.728 0.000 1.339 22 I HN 0.164 nan 8.210 nan 0.000 0.425 23 S N 4.724 120.360 115.700 -0.105 0.000 2.553 23 S HA -0.016 4.454 4.470 -0.000 0.000 0.271 23 S C 0.881 175.451 174.600 -0.050 0.000 1.362 23 S CA -0.064 58.135 58.200 -0.003 0.000 1.010 23 S CB 0.733 64.000 63.200 0.112 0.000 0.865 23 S HN 0.855 nan 8.310 nan 0.000 0.543 24 E N 0.476 120.669 120.200 -0.012 0.000 2.158 24 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 24 E C 1.843 178.459 176.600 0.027 0.000 0.982 24 E CA 0.527 56.921 56.400 -0.010 0.000 0.823 24 E CB -0.038 29.660 29.700 -0.002 0.000 0.766 24 E HN 0.759 nan 8.360 nan 0.000 0.468 25 E N 0.199 120.430 120.200 0.052 0.000 2.049 25 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 25 E C 1.968 178.647 176.600 0.131 0.000 1.007 25 E CA 1.251 57.705 56.400 0.090 0.000 0.809 25 E CB -0.086 29.668 29.700 0.091 0.000 0.749 25 E HN 0.252 nan 8.360 nan 0.000 0.450 26 A N 1.131 124.022 122.820 0.119 0.000 1.902 26 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 26 A C 2.167 179.825 177.584 0.123 0.000 1.181 26 A CA 0.845 52.970 52.037 0.146 0.000 0.623 26 A CB -0.567 18.494 19.000 0.102 0.000 0.818 26 A HN 0.231 nan 8.150 nan 0.000 0.443 27 L N -0.584 120.652 121.223 0.021 0.000 2.012 27 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 27 L C 2.513 179.425 176.870 0.070 0.000 1.073 27 L CA 2.257 57.104 54.840 0.011 0.000 0.748 27 L CB -0.802 41.231 42.059 -0.044 0.000 0.891 27 L HN 0.367 nan 8.230 nan 0.000 0.431 28 E N -0.749 119.499 120.200 0.080 0.000 2.204 28 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 28 E C 1.827 178.490 176.600 0.105 0.000 0.989 28 E CA 0.879 57.325 56.400 0.076 0.000 0.824 28 E CB -0.308 29.430 29.700 0.065 0.000 0.756 28 E HN 0.394 nan 8.360 nan 0.000 0.477 29 F N 0.287 120.252 119.950 0.026 0.000 2.098 29 F HA -0.034 4.493 4.527 -0.000 0.000 0.294 29 F C 1.764 177.579 175.800 0.025 0.000 1.107 29 F CA 1.011 59.019 58.000 0.014 0.000 1.234 29 F CB -0.081 38.950 39.000 0.052 0.000 1.002 29 F HN -0.053 nan 8.300 nan 0.000 0.472 30 L N 0.207 121.617 121.223 0.313 0.000 2.551 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.230 30 L C 1.571 178.620 176.870 0.299 0.000 1.163 30 L CA 1.151 56.183 54.840 0.319 0.000 0.826 30 L CB -0.653 41.608 42.059 0.336 0.000 0.943 30 L HN 0.192 nan 8.230 nan 0.000 0.452 31 K N 0.279 120.777 120.400 0.162 0.000 2.374 31 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 31 K C -0.092 176.663 176.600 0.259 0.000 1.023 31 K CA 0.055 56.453 56.287 0.185 0.000 1.103 31 K CB 0.440 32.978 32.500 0.062 0.000 0.848 31 K HN 0.317 nan 8.250 nan 0.000 0.528 32 R N 1.494 122.022 120.500 0.046 0.000 2.538 32 R HA 0.303 4.643 4.340 -0.000 0.000 0.292 32 R C -2.962 173.038 176.300 -0.500 0.000 1.008 32 R CA -2.185 53.885 56.100 -0.050 0.000 0.896 32 R CB 1.040 31.257 30.300 -0.138 0.000 1.187 32 R HN -0.161 nan 8.270 nan 0.000 0.440 33 P HA -0.051 nan 4.420 nan 0.000 0.266 33 P C -0.086 176.903 177.300 -0.518 0.000 1.195 33 P CA 0.087 62.690 63.100 -0.829 0.000 0.768 33 P CB 1.053 32.624 31.700 -0.215 0.000 0.838 34 Q N 1.245 120.728 119.800 -0.529 0.000 2.050 34 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 34 Q C 1.061 176.947 176.000 -0.190 0.000 0.980 34 Q CA 1.488 56.994 55.803 -0.494 0.000 0.840 34 Q CB 0.117 28.330 28.738 -0.874 0.000 0.898 34 Q HN 0.438 nan 8.270 nan 0.000 0.424 35 R N -0.311 120.198 120.500 0.015 0.000 2.673 35 R HA 0.557 4.897 4.340 -0.000 0.000 0.281 35 R C -1.788 174.546 176.300 0.057 0.000 0.991 35 R CA -0.356 55.803 56.100 0.098 0.000 0.896 35 R CB 1.307 31.762 30.300 0.259 0.000 1.201 35 R HN -0.017 nan 8.270 nan 0.000 0.457 36 I N 3.999 124.587 120.570 0.030 0.000 2.499 36 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 36 I C -0.995 175.155 176.117 0.055 0.000 1.048 36 I CA -0.936 60.382 61.300 0.029 0.000 1.062 36 I CB 2.358 40.346 38.000 -0.021 0.000 1.238 36 I HN 0.268 nan 8.210 nan 0.000 0.426 37 V N 5.259 125.226 119.914 0.089 0.000 2.495 37 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 37 V C -0.395 175.806 176.094 0.178 0.000 1.031 37 V CA -0.623 61.736 62.300 0.098 0.000 0.871 37 V CB 1.765 33.626 31.823 0.063 0.000 0.988 37 V HN 0.805 nan 8.190 nan 0.000 0.432 38 E N 4.281 124.587 120.200 0.176 0.000 2.246 38 E HA 0.717 5.067 4.350 -0.000 0.000 0.266 38 E C -1.324 175.356 176.600 0.134 0.000 0.880 38 E CA -0.634 55.926 56.400 0.267 0.000 0.762 38 E CB 2.265 32.187 29.700 0.369 0.000 1.180 38 E HN 0.606 nan 8.360 nan 0.000 0.416 39 V N 1.160 121.120 119.914 0.078 0.000 2.960 39 V HA 0.758 4.878 4.120 -0.000 0.000 0.315 39 V C -0.326 175.776 176.094 0.013 0.000 1.087 39 V CA -0.651 61.674 62.300 0.042 0.000 0.982 39 V CB 1.613 33.460 31.823 0.039 0.000 1.039 39 V HN 0.705 nan 8.190 nan 0.000 0.437 40 S N 2.636 118.351 115.700 0.025 0.000 2.474 40 S HA 0.719 5.189 4.470 -0.000 0.000 0.321 40 S C -0.686 173.942 174.600 0.047 0.000 1.080 40 S CA -0.539 57.675 58.200 0.023 0.000 1.106 40 S CB 0.381 63.590 63.200 0.015 0.000 0.984 40 S HN 0.706 nan 8.310 nan 0.000 0.464 41 I N 5.949 126.566 120.570 0.079 0.000 2.330 41 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 41 I C -2.297 173.901 176.117 0.135 0.000 1.025 41 I CA -2.402 58.958 61.300 0.101 0.000 1.197 41 I CB 1.958 40.025 38.000 0.111 0.000 1.358 41 I HN 0.472 nan 8.210 nan 0.000 0.467 42 P HA 0.221 nan 4.420 nan 0.000 0.291 42 P C -0.562 176.789 177.300 0.085 0.000 1.340 42 P CA -0.205 62.950 63.100 0.090 0.000 0.799 42 P CB 1.385 33.111 31.700 0.044 0.000 0.917 43 V N 3.634 123.630 119.914 0.137 0.000 2.547 43 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 43 V C 0.686 176.815 176.094 0.059 0.000 1.040 43 V CA -0.720 61.621 62.300 0.068 0.000 0.913 43 V CB 1.988 33.824 31.823 0.021 0.000 0.992 43 V HN 0.498 nan 8.190 nan 0.000 0.449 44 E N 4.528 124.735 120.200 0.013 0.000 2.152 44 E HA 0.301 4.651 4.350 -0.000 0.000 0.285 44 E C -0.630 175.970 176.600 0.001 0.000 1.043 44 E CA -0.588 55.814 56.400 0.005 0.000 0.839 44 E CB 0.668 30.359 29.700 -0.014 0.000 1.069 44 E HN 0.490 nan 8.360 nan 0.000 0.399 45 M N 2.841 122.451 119.600 0.016 0.000 2.245 45 M HA 0.105 4.585 4.480 -0.000 0.000 0.292 45 M C 0.817 177.114 176.300 -0.005 0.000 1.176 45 M CA -0.334 54.974 55.300 0.012 0.000 1.035 45 M CB 0.229 32.851 32.600 0.036 0.000 1.440 45 M HN 0.436 nan 8.290 nan 0.000 0.494 46 D N 1.320 121.715 120.400 -0.008 0.000 2.149 46 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 46 D C 1.218 177.512 176.300 -0.010 0.000 0.990 46 D CA 1.753 55.745 54.000 -0.013 0.000 0.839 46 D CB -0.266 40.527 40.800 -0.012 0.000 0.948 46 D HN 0.730 nan 8.370 nan 0.000 0.460 47 D N -1.375 119.021 120.400 -0.006 0.000 2.371 47 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 47 D C 1.432 177.727 176.300 -0.008 0.000 0.986 47 D CA 1.103 55.099 54.000 -0.007 0.000 0.899 47 D CB -0.103 40.693 40.800 -0.005 0.000 0.902 47 D HN 0.211 nan 8.370 nan 0.000 0.530 48 G N -0.521 108.274 108.800 -0.008 0.000 2.176 48 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 48 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 48 G C 0.331 175.227 174.900 -0.006 0.000 0.986 48 G CA 0.262 45.357 45.100 -0.008 0.000 0.643 48 G HN 0.876 nan 8.290 nan 0.000 0.522 49 S N -1.008 114.690 115.700 -0.003 0.000 2.687 49 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 49 S C -0.057 174.546 174.600 0.005 0.000 1.170 49 S CA -0.501 57.698 58.200 -0.003 0.000 1.008 49 S CB 2.716 65.912 63.200 -0.007 0.000 1.026 49 S HN 0.924 nan 8.310 nan 0.000 0.541 50 V N 1.997 121.913 119.914 0.004 0.000 2.370 50 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 50 V C 0.073 176.174 176.094 0.012 0.000 1.029 50 V CA -0.532 61.778 62.300 0.016 0.000 0.870 50 V CB 1.017 32.847 31.823 0.010 0.000 0.984 50 V HN 0.963 nan 8.190 nan 0.000 0.451 51 K N 4.864 125.293 120.400 0.050 0.000 2.307 51 K HA 0.614 4.934 4.320 -0.000 0.000 0.263 51 K C -1.125 175.488 176.600 0.021 0.000 0.973 51 K CA -0.510 55.772 56.287 -0.008 0.000 0.846 51 K CB 1.729 34.246 32.500 0.029 0.000 1.100 51 K HN 0.440 nan 8.250 nan 0.000 0.438 52 V N 5.808 125.658 119.914 -0.107 0.000 2.461 52 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 52 V C -0.447 175.524 176.094 -0.205 0.000 1.047 52 V CA -0.310 61.964 62.300 -0.045 0.000 0.955 52 V CB 0.129 31.918 31.823 -0.058 0.000 0.988 52 V HN 0.595 nan 8.190 nan 0.000 0.471 53 F N 1.739 121.639 119.950 -0.084 0.000 2.483 53 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 53 F C 0.708 176.434 175.800 -0.123 0.000 1.064 53 F CA -0.656 57.273 58.000 -0.119 0.000 0.986 53 F CB 1.807 40.706 39.000 -0.169 0.000 1.218 53 F HN 0.267 nan 8.300 nan 0.000 0.484 54 T N 1.062 115.616 114.554 0.000 0.000 2.779 54 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 54 T C 0.037 174.520 174.700 -0.363 0.000 0.987 54 T CA -0.650 61.361 62.100 -0.147 0.000 0.966 54 T CB 1.097 69.872 68.868 -0.156 0.000 0.933 54 T HN 0.849 nan 8.240 nan 0.000 0.442 55 G N 1.932 110.495 108.800 -0.395 0.000 2.714 55 G HA2 0.855 4.815 3.960 -0.000 0.000 0.292 55 G HA3 0.855 4.815 3.960 -0.000 0.000 0.292 55 G C -1.721 172.826 174.900 -0.589 0.000 1.308 55 G CA -0.806 44.005 45.100 -0.481 0.000 0.964 55 G HN 0.557 nan 8.290 nan 0.000 0.484 56 F N -1.486 118.612 119.950 0.247 0.000 2.668 56 F HA 0.783 5.310 4.527 -0.000 0.000 0.309 56 F C -0.366 175.571 175.800 0.228 0.000 1.117 56 F CA -1.150 56.957 58.000 0.178 0.000 0.951 56 F CB 2.485 41.547 39.000 0.103 0.000 1.323 56 F HN 0.483 nan 8.300 nan 0.000 0.451 57 R N 1.114 121.824 120.500 0.349 0.000 2.514 57 R HA 0.771 5.111 4.340 -0.000 0.000 0.296 57 R C -2.270 174.125 176.300 0.159 0.000 1.012 57 R CA -0.695 55.545 56.100 0.234 0.000 0.897 57 R CB 1.707 32.082 30.300 0.126 0.000 1.184 57 R HN 0.577 nan 8.270 nan 0.000 0.440 58 V N 5.340 125.331 119.914 0.128 0.000 2.398 58 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 58 V C -0.226 175.939 176.094 0.117 0.000 1.026 58 V CA -0.591 61.763 62.300 0.090 0.000 0.868 58 V CB 1.749 33.594 31.823 0.036 0.000 0.982 58 V HN 0.676 nan 8.190 nan 0.000 0.443 59 Q N 3.262 123.150 119.800 0.147 0.000 2.509 59 Q HA 0.283 4.623 4.340 -0.000 0.000 0.236 59 Q C -0.096 176.043 176.000 0.231 0.000 1.073 59 Q CA -0.367 55.576 55.803 0.233 0.000 0.867 59 Q CB 0.963 29.885 28.738 0.307 0.000 1.181 59 Q HN 0.802 nan 8.270 nan 0.000 0.526 60 Y N 2.302 122.641 120.300 0.065 0.000 2.070 60 Y HA -0.111 4.439 4.550 -0.000 0.000 0.279 60 Y C 0.653 176.539 175.900 -0.024 0.000 1.134 60 Y CA 1.442 59.534 58.100 -0.014 0.000 1.113 60 Y CB 0.597 39.007 38.460 -0.083 0.000 0.981 60 Y HN 0.432 nan 8.280 nan 0.000 0.487 61 N N -1.155 117.619 118.700 0.123 0.000 2.425 61 N HA 0.072 4.812 4.740 -0.000 0.000 0.289 61 N C -1.690 173.974 175.510 0.257 0.000 1.074 61 N CA -0.377 52.715 53.050 0.069 0.000 0.905 61 N CB 0.808 39.392 38.487 0.161 0.000 1.586 61 N HN 0.360 nan 8.380 nan 0.000 0.490 62 W N 3.558 125.047 121.300 0.315 0.000 2.570 62 W HA 0.594 5.254 4.660 -0.000 0.000 0.410 62 W C 0.671 177.350 176.519 0.267 0.000 0.889 62 W CA -0.543 56.960 57.345 0.264 0.000 2.386 62 W CB -0.438 29.159 29.460 0.227 0.000 1.228 62 W HN 0.512 nan 8.180 nan 0.000 0.692 63 A N 1.605 124.553 122.820 0.214 0.000 1.902 63 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 63 A C 2.166 179.725 177.584 -0.041 0.000 1.181 63 A CA 1.224 53.157 52.037 -0.173 0.000 0.623 63 A CB -0.263 18.573 19.000 -0.273 0.000 0.818 63 A HN 0.361 nan 8.150 nan 0.000 0.443 64 R N -1.036 119.507 120.500 0.071 0.000 2.276 64 R HA 0.253 4.593 4.340 -0.000 0.000 0.196 64 R C 0.851 177.211 176.300 0.100 0.000 0.961 64 R CA 0.793 56.928 56.100 0.059 0.000 1.024 64 R CB 0.142 30.477 30.300 0.058 0.000 0.940 64 R HN 0.586 nan 8.270 nan 0.000 0.480 65 G N 0.711 109.621 108.800 0.183 0.000 2.345 65 G HA2 0.034 3.994 3.960 -0.000 0.000 0.285 65 G HA3 0.034 3.994 3.960 -0.000 0.000 0.285 65 G C -3.144 171.914 174.900 0.262 0.000 1.297 65 G CA -1.071 44.152 45.100 0.205 0.000 0.875 65 G HN -0.224 nan 8.290 nan 0.000 0.506 66 P HA 0.320 nan 4.420 nan 0.000 0.271 66 P C 0.466 177.807 177.300 0.067 0.000 1.218 66 P CA 0.120 63.308 63.100 0.147 0.000 0.780 66 P CB 0.500 32.264 31.700 0.105 0.000 0.901 67 T N 0.006 114.575 114.554 0.025 0.000 2.870 67 T HA 0.316 4.666 4.350 -0.000 0.000 0.300 67 T C 0.073 174.624 174.700 -0.249 0.000 0.989 67 T CA -0.490 61.592 62.100 -0.031 0.000 1.139 67 T CB 0.271 69.183 68.868 0.074 0.000 0.920 67 T HN 0.087 nan 8.240 nan 0.000 0.537 68 K N 1.480 121.668 120.400 -0.353 0.000 2.244 68 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 68 K C -0.155 176.295 176.600 -0.250 0.000 0.951 68 K CA -0.726 55.267 56.287 -0.491 0.000 0.826 68 K CB 1.415 33.451 32.500 -0.773 0.000 1.108 68 K HN 1.131 nan 8.250 nan 0.000 0.433 69 G N 1.287 109.973 108.800 -0.190 0.000 2.476 69 G HA2 0.418 4.378 3.960 -0.000 0.000 0.309 69 G HA3 0.418 4.378 3.960 -0.000 0.000 0.309 69 G C -0.351 174.505 174.900 -0.072 0.000 1.575 69 G CA -0.363 44.671 45.100 -0.109 0.000 0.913 69 G HN 0.655 nan 8.290 nan 0.000 0.623 70 G N -0.176 108.585 108.800 -0.066 0.000 2.699 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.246 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.246 70 G C 0.176 175.057 174.900 -0.032 0.000 1.219 70 G CA -0.453 44.611 45.100 -0.059 0.000 0.866 70 G HN 0.802 nan 8.290 nan 0.000 0.572 71 I N -0.071 120.459 120.570 -0.066 0.000 2.433 71 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 71 I C -0.061 176.013 176.117 -0.071 0.000 1.001 71 I CA -0.650 60.609 61.300 -0.068 0.000 1.119 71 I CB 2.122 40.035 38.000 -0.146 0.000 1.289 71 I HN 0.347 nan 8.210 nan 0.000 0.438 72 R N 4.489 125.023 120.500 0.057 0.000 2.494 72 R HA 0.462 4.802 4.340 -0.000 0.000 0.305 72 R C -1.691 174.844 176.300 0.393 0.000 0.959 72 R CA -0.593 55.585 56.100 0.130 0.000 0.864 72 R CB 2.170 32.531 30.300 0.101 0.000 1.159 72 R HN 0.441 nan 8.270 nan 0.000 0.446 73 W N 3.485 124.826 121.300 0.067 0.000 2.411 73 W HA 0.352 5.012 4.660 0.000 0.000 0.317 73 W C -0.237 176.432 176.519 0.251 0.000 1.030 73 W CA -0.236 57.177 57.345 0.113 0.000 1.239 73 W CB 0.928 30.450 29.460 0.102 0.000 1.304 73 W HN 0.406 nan 8.180 nan 0.000 0.437 74 H N 5.000 124.220 119.070 0.250 0.000 3.151 74 H HA 0.128 4.684 4.556 -0.000 0.000 0.333 74 H C -1.943 173.467 175.328 0.137 0.000 1.093 74 H CA -1.263 54.913 56.048 0.214 0.000 1.342 74 H CB 2.963 32.798 29.762 0.121 0.000 1.983 74 H HN 0.062 nan 8.280 nan 0.000 0.503 75 P HA -0.084 nan 4.420 nan 0.000 0.222 75 P C 0.550 178.011 177.300 0.269 0.000 1.147 75 P CA 1.021 64.216 63.100 0.158 0.000 0.790 75 P CB 0.617 32.349 31.700 0.054 0.000 0.780 76 E N -0.552 119.977 120.200 0.549 0.000 2.444 76 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 76 E C 0.367 177.041 176.600 0.124 0.000 1.041 76 E CA -0.194 56.361 56.400 0.258 0.000 0.883 76 E CB -0.211 29.599 29.700 0.182 0.000 1.024 76 E HN 0.232 nan 8.360 nan 0.000 0.470 77 E N 0.378 120.683 120.200 0.175 0.000 2.390 77 E HA 0.173 4.523 4.350 -0.000 0.000 0.261 77 E C -0.416 176.282 176.600 0.163 0.000 1.076 77 E CA -0.023 56.459 56.400 0.137 0.000 0.905 77 E CB 0.668 30.490 29.700 0.204 0.000 0.984 77 E HN 0.086 nan 8.360 nan 0.000 0.427 78 T N 1.331 115.950 114.554 0.108 0.000 2.883 78 T HA 0.229 4.579 4.350 -0.000 0.000 0.301 78 T C 0.428 175.040 174.700 -0.145 0.000 1.158 78 T CA -0.899 61.221 62.100 0.034 0.000 1.007 78 T CB 0.909 69.766 68.868 -0.018 0.000 1.186 78 T HN 0.374 nan 8.240 nan 0.000 0.499 79 L N 1.919 122.889 121.223 -0.422 0.000 2.083 79 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 79 L C 2.496 179.156 176.870 -0.351 0.000 1.083 79 L CA 2.254 56.695 54.840 -0.666 0.000 0.752 79 L CB -1.250 40.377 42.059 -0.721 0.000 0.899 79 L HN 0.881 nan 8.230 nan 0.000 0.433 80 S N -2.010 113.563 115.700 -0.212 0.000 2.402 80 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 80 S C 1.751 176.303 174.600 -0.080 0.000 1.021 80 S CA 1.454 59.578 58.200 -0.126 0.000 0.974 80 S CB -0.853 62.338 63.200 -0.014 0.000 0.800 80 S HN 0.539 nan 8.310 nan 0.000 0.484 81 T N 2.284 116.788 114.554 -0.083 0.000 2.857 81 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 81 T C 1.968 176.617 174.700 -0.086 0.000 1.048 81 T CA 0.941 62.998 62.100 -0.072 0.000 1.139 81 T CB -0.429 68.397 68.868 -0.071 0.000 0.874 81 T HN 0.227 nan 8.240 nan 0.000 0.455 82 V N 1.756 121.605 119.914 -0.107 0.000 2.270 82 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 82 V C 2.426 178.446 176.094 -0.124 0.000 1.043 82 V CA 1.614 63.861 62.300 -0.088 0.000 1.014 82 V CB -0.519 31.258 31.823 -0.076 0.000 0.645 82 V HN 0.451 nan 8.190 nan 0.000 0.447 83 K N 0.784 121.052 120.400 -0.220 0.000 2.032 83 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 83 K C 2.315 178.811 176.600 -0.173 0.000 1.048 83 K CA 1.642 57.745 56.287 -0.306 0.000 0.927 83 K CB -0.616 31.442 32.500 -0.737 0.000 0.712 83 K HN 0.456 nan 8.250 nan 0.000 0.441 84 A N 1.387 124.200 122.820 -0.011 0.000 1.892 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 84 A C 2.158 179.804 177.584 0.102 0.000 1.188 84 A CA 1.629 53.785 52.037 0.198 0.000 0.631 84 A CB -0.773 18.297 19.000 0.117 0.000 0.822 84 A HN 0.205 nan 8.150 nan 0.000 0.447 85 L N -1.045 120.155 121.223 -0.038 0.000 2.291 85 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 85 L C 2.917 179.752 176.870 -0.059 0.000 1.120 85 L CA 0.751 55.557 54.840 -0.057 0.000 0.799 85 L CB -0.357 41.639 42.059 -0.106 0.000 0.925 85 L HN 0.414 nan 8.230 nan 0.000 0.446 86 A N 0.053 122.794 122.820 -0.130 0.000 1.929 86 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 86 A C 2.532 179.826 177.584 -0.483 0.000 1.176 86 A CA 1.441 53.372 52.037 -0.176 0.000 0.628 86 A CB -0.573 18.398 19.000 -0.049 0.000 0.816 86 A HN 0.343 nan 8.150 nan 0.000 0.444 87 A N -1.608 120.698 122.820 -0.857 0.000 1.930 87 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 87 A C 2.101 178.989 177.584 -1.160 0.000 1.175 87 A CA 1.048 52.241 52.037 -1.406 0.000 0.627 87 A CB -0.752 17.650 19.000 -0.997 0.000 0.815 87 A HN 0.778 nan 8.150 nan 0.000 0.443 88 W N -0.445 120.419 121.300 -0.727 0.000 2.358 88 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 88 W C 2.166 178.298 176.519 -0.646 0.000 1.208 88 W CA 1.500 58.480 57.345 -0.608 0.000 1.274 88 W CB -0.253 29.056 29.460 -0.250 0.000 1.138 88 W HN 0.261 nan 8.180 nan 0.000 0.515 89 M N 0.145 119.596 119.600 -0.248 0.000 2.080 89 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 89 M C 1.885 177.967 176.300 -0.363 0.000 1.068 89 M CA 1.930 57.100 55.300 -0.218 0.000 1.109 89 M CB -1.848 30.662 32.600 -0.150 0.000 1.342 89 M HN -0.133 nan 8.290 nan 0.000 0.405 90 T N -0.152 114.062 114.554 -0.567 0.000 2.653 90 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 90 T C 1.525 175.887 174.700 -0.564 0.000 1.035 90 T CA 2.126 63.858 62.100 -0.613 0.000 1.154 90 T CB -0.662 67.720 68.868 -0.809 0.000 0.862 90 T HN 0.600 nan 8.240 nan 0.000 0.441 91 W N 1.343 122.390 121.300 -0.421 0.000 2.388 91 W HA 0.128 4.788 4.660 -0.000 0.000 0.294 91 W C 2.592 178.779 176.519 -0.554 0.000 1.212 91 W CA 0.086 57.042 57.345 -0.648 0.000 1.271 91 W CB -0.231 28.468 29.460 -1.269 0.000 1.126 91 W HN 0.121 nan 8.180 nan 0.000 0.535 92 K N 0.907 121.070 120.400 -0.395 0.000 2.002 92 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 92 K C 2.192 178.798 176.600 0.011 0.000 1.048 92 K CA 2.468 58.709 56.287 -0.077 0.000 0.930 92 K CB -0.538 31.955 32.500 -0.012 0.000 0.714 92 K HN 0.175 nan 8.250 nan 0.000 0.438 93 T N -1.102 113.434 114.554 -0.030 0.000 2.833 93 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 93 T C 1.978 176.689 174.700 0.018 0.000 1.054 93 T CA 1.069 63.180 62.100 0.018 0.000 1.135 93 T CB -0.367 68.531 68.868 0.050 0.000 0.869 93 T HN 0.253 nan 8.240 nan 0.000 0.466 94 A N 1.118 123.954 122.820 0.027 0.000 1.858 94 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 94 A C 2.635 180.265 177.584 0.076 0.000 1.190 94 A CA 1.532 53.607 52.037 0.062 0.000 0.617 94 A CB -1.312 17.756 19.000 0.114 0.000 0.827 94 A HN 0.386 nan 8.150 nan 0.000 0.443 95 V N -0.251 119.735 119.914 0.119 0.000 2.490 95 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 95 V C 2.191 178.343 176.094 0.097 0.000 1.061 95 V CA 2.115 64.506 62.300 0.151 0.000 1.064 95 V CB -0.469 31.540 31.823 0.309 0.000 0.670 95 V HN 0.523 nan 8.190 nan 0.000 0.461 96 M N -0.869 118.774 119.600 0.071 0.000 2.558 96 M HA 0.150 4.630 4.480 -0.000 0.000 0.255 96 M C 1.079 177.372 176.300 -0.012 0.000 1.113 96 M CA 0.650 55.969 55.300 0.031 0.000 1.097 96 M CB -1.190 31.415 32.600 0.009 0.000 1.426 96 M HN 0.491 nan 8.290 nan 0.000 0.488 97 D N 1.396 121.790 120.400 -0.009 0.000 2.716 97 D HA -0.167 4.473 4.640 -0.000 0.000 0.239 97 D C -0.837 175.394 176.300 -0.114 0.000 1.125 97 D CA 0.347 54.328 54.000 -0.030 0.000 0.681 97 D CB -1.113 39.685 40.800 -0.002 0.000 1.070 97 D HN 0.299 nan 8.370 nan 0.000 0.432 98 L N -0.412 120.701 121.223 -0.184 0.000 2.431 98 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 98 L C -1.224 175.450 176.870 -0.326 0.000 1.098 98 L CA -1.825 52.762 54.840 -0.422 0.000 0.800 98 L CB 0.593 42.320 42.059 -0.553 0.000 1.210 98 L HN -0.120 nan 8.230 nan 0.000 0.465 99 P HA 0.151 nan 4.420 nan 0.000 0.228 99 P C -1.313 175.873 177.300 -0.190 0.000 1.764 99 P CA 0.232 63.190 63.100 -0.237 0.000 0.929 99 P CB -0.203 31.415 31.700 -0.137 0.000 1.675 100 Y N -0.441 119.803 120.300 -0.094 0.000 2.536 100 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 100 Y C 1.303 177.191 175.900 -0.020 0.000 1.000 100 Y CA -1.127 56.919 58.100 -0.090 0.000 1.051 100 Y CB 1.222 39.589 38.460 -0.155 0.000 1.259 100 Y HN -0.046 nan 8.280 nan 0.000 0.468 101 G N -0.277 108.652 108.800 0.216 0.000 2.574 101 G HA2 0.549 4.509 3.960 -0.000 0.000 0.248 101 G HA3 0.549 4.509 3.960 -0.000 0.000 0.248 101 G C -0.596 174.345 174.900 0.069 0.000 1.422 101 G CA -0.438 44.767 45.100 0.176 0.000 1.051 101 G HN 0.860 nan 8.290 nan 0.000 0.560 102 G N -1.956 106.880 108.800 0.060 0.000 2.662 102 G HA2 0.693 4.653 3.960 -0.000 0.000 0.302 102 G HA3 0.693 4.653 3.960 -0.000 0.000 0.302 102 G C -0.566 174.348 174.900 0.023 0.000 1.389 102 G CA 0.244 45.324 45.100 -0.033 0.000 0.998 102 G HN 1.191 nan 8.290 nan 0.000 0.502 103 G N -0.235 108.550 108.800 -0.024 0.000 2.682 103 G HA2 0.728 4.687 3.960 -0.000 0.000 0.290 103 G HA3 0.728 4.687 3.960 -0.000 0.000 0.290 103 G C -1.728 173.166 174.900 -0.009 0.000 1.425 103 G CA -0.777 44.336 45.100 0.022 0.000 0.807 103 G HN 0.702 nan 8.290 nan 0.000 0.482 104 K N -1.431 118.985 120.400 0.027 0.000 2.578 104 K HA 0.634 4.954 4.320 -0.000 0.000 0.269 104 K C -0.382 176.275 176.600 0.096 0.000 0.941 104 K CA -0.104 56.201 56.287 0.030 0.000 0.847 104 K CB 2.056 34.556 32.500 -0.000 0.000 1.397 104 K HN 1.111 nan 8.250 nan 0.000 0.422 105 G N -0.068 108.806 108.800 0.124 0.000 2.630 105 G HA2 0.820 4.780 3.960 -0.000 0.000 0.296 105 G HA3 0.820 4.780 3.960 -0.000 0.000 0.296 105 G C -1.023 173.999 174.900 0.203 0.000 1.285 105 G CA -0.667 44.571 45.100 0.231 0.000 0.958 105 G HN 0.726 nan 8.290 nan 0.000 0.479 106 G N -1.670 107.291 108.800 0.268 0.000 2.702 106 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 106 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 106 G C -1.786 173.174 174.900 0.100 0.000 1.463 106 G CA -0.351 44.888 45.100 0.233 0.000 0.890 106 G HN 1.083 nan 8.290 nan 0.000 0.534 107 V N 1.257 121.200 119.914 0.048 0.000 2.735 107 V HA 0.524 4.643 4.120 -0.000 0.000 0.310 107 V C -0.108 175.946 176.094 -0.067 0.000 1.061 107 V CA -0.774 61.440 62.300 -0.144 0.000 0.913 107 V CB 1.968 33.575 31.823 -0.359 0.000 1.005 107 V HN 0.707 nan 8.190 nan 0.000 0.428 108 I N 4.615 125.150 120.570 -0.059 0.000 2.291 108 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 108 I C -0.023 176.134 176.117 0.068 0.000 1.064 108 I CA -0.062 61.263 61.300 0.042 0.000 1.269 108 I CB 0.349 38.384 38.000 0.058 0.000 1.418 108 I HN 0.860 nan 8.210 nan 0.000 0.485 109 C N 2.635 121.964 119.300 0.048 0.000 3.307 109 C HA 0.475 4.935 4.460 -0.000 0.000 0.333 109 C C -0.687 174.310 174.990 0.013 0.000 1.291 109 C CA -1.013 58.040 59.018 0.058 0.000 1.273 109 C CB 1.695 29.342 27.740 -0.156 0.000 1.580 109 C HN 0.702 nan 8.230 nan 0.000 0.481 110 N N 2.508 121.217 118.700 0.015 0.000 2.955 110 N HA 0.399 5.139 4.740 -0.000 0.000 0.242 110 N C -0.962 174.509 175.510 -0.066 0.000 1.123 110 N CA -2.343 50.688 53.050 -0.032 0.000 0.949 110 N CB 0.808 39.279 38.487 -0.027 0.000 1.214 110 N HN 0.642 nan 8.380 nan 0.000 0.504 111 P HA -0.176 nan 4.420 nan 0.000 0.220 111 P C 0.519 177.754 177.300 -0.109 0.000 1.144 111 P CA 1.229 64.294 63.100 -0.059 0.000 0.800 111 P CB 0.469 32.194 31.700 0.042 0.000 0.772 112 K N 0.238 120.528 120.400 -0.185 0.000 2.217 112 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 112 K C 1.404 177.955 176.600 -0.081 0.000 1.051 112 K CA 0.951 57.141 56.287 -0.162 0.000 0.952 112 K CB -0.151 32.230 32.500 -0.198 0.000 0.736 112 K HN 0.381 nan 8.250 nan 0.000 0.453 113 E N 0.525 120.689 120.200 -0.059 0.000 2.335 113 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 113 E C -0.212 176.377 176.600 -0.018 0.000 1.077 113 E CA -0.069 56.312 56.400 -0.030 0.000 1.010 113 E CB 0.075 29.764 29.700 -0.018 0.000 1.141 113 E HN 0.181 nan 8.360 nan 0.000 0.452 114 M N 1.364 120.951 119.600 -0.023 0.000 2.383 114 M HA 0.179 4.659 4.480 -0.000 0.000 0.325 114 M C -0.135 176.170 176.300 0.008 0.000 1.092 114 M CA -0.640 54.653 55.300 -0.012 0.000 0.961 114 M CB 2.054 34.636 32.600 -0.031 0.000 1.672 114 M HN -0.046 nan 8.290 nan 0.000 0.438 115 S N 0.720 116.424 115.700 0.006 0.000 2.592 115 S HA 0.161 4.631 4.470 -0.000 0.000 0.271 115 S C 0.446 175.072 174.600 0.043 0.000 1.326 115 S CA -0.669 57.540 58.200 0.016 0.000 1.024 115 S CB 0.829 64.029 63.200 0.000 0.000 0.921 115 S HN 0.708 nan 8.310 nan 0.000 0.527 116 D N 0.806 121.248 120.400 0.071 0.000 2.271 116 D HA -0.079 4.561 4.640 -0.000 0.000 0.207 116 D C 1.863 178.200 176.300 0.061 0.000 0.983 116 D CA 0.990 55.078 54.000 0.148 0.000 0.878 116 D CB -0.080 40.822 40.800 0.170 0.000 0.920 116 D HN 0.509 nan 8.370 nan 0.000 0.479 117 R N 0.496 120.977 120.500 -0.032 0.000 2.080 117 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 117 R C 1.972 178.177 176.300 -0.159 0.000 1.107 117 R CA 0.855 56.874 56.100 -0.136 0.000 0.980 117 R CB -0.070 30.175 30.300 -0.091 0.000 0.879 117 R HN 0.188 nan 8.270 nan 0.000 0.439 118 E N -0.004 120.144 120.200 -0.088 0.000 2.153 118 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 118 E C 1.652 178.184 176.600 -0.112 0.000 0.988 118 E CA 1.131 57.470 56.400 -0.101 0.000 0.811 118 E CB 0.063 29.720 29.700 -0.073 0.000 0.746 118 E HN 0.254 nan 8.360 nan 0.000 0.466 119 K N 0.698 121.099 120.400 0.002 0.000 2.103 119 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 119 K C 2.227 178.970 176.600 0.238 0.000 1.052 119 K CA 1.237 57.671 56.287 0.246 0.000 0.945 119 K CB -0.030 32.767 32.500 0.495 0.000 0.722 119 K HN 0.171 nan 8.250 nan 0.000 0.443 120 E N 1.549 121.514 120.200 -0.391 0.000 2.107 120 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 120 E C 1.944 178.320 176.600 -0.374 0.000 0.982 120 E CA 0.768 56.518 56.400 -1.083 0.000 0.809 120 E CB 0.119 28.608 29.700 -2.019 0.000 0.756 120 E HN 0.165 nan 8.360 nan 0.000 0.459 121 R N 0.117 120.455 120.500 -0.269 0.000 2.081 121 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 121 R C 2.593 178.847 176.300 -0.077 0.000 1.131 121 R CA 1.251 57.258 56.100 -0.154 0.000 0.960 121 R CB -0.493 29.722 30.300 -0.141 0.000 0.856 121 R HN 0.242 nan 8.270 nan 0.000 0.436 122 L N 0.986 122.148 121.223 -0.100 0.000 2.017 122 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 122 L C 2.302 179.256 176.870 0.138 0.000 1.073 122 L CA 1.982 56.732 54.840 -0.149 0.000 0.745 122 L CB -0.716 41.028 42.059 -0.525 0.000 0.894 122 L HN 0.135 nan 8.230 nan 0.000 0.432 123 A N -0.247 122.800 122.820 0.378 0.000 1.865 123 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 123 A C 2.403 180.184 177.584 0.329 0.000 1.191 123 A CA 2.091 54.407 52.037 0.465 0.000 0.623 123 A CB -0.633 18.690 19.000 0.539 0.000 0.826 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 R N -0.930 119.691 120.500 0.202 0.000 2.152 124 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 124 R C 2.309 178.691 176.300 0.136 0.000 1.117 124 R CA 0.927 57.113 56.100 0.143 0.000 0.981 124 R CB -0.526 29.799 30.300 0.041 0.000 0.870 124 R HN 0.554 nan 8.270 nan 0.000 0.451 125 G N 0.353 109.228 108.800 0.125 0.000 2.402 125 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 125 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 125 G C 1.095 176.104 174.900 0.182 0.000 1.162 125 G CA 0.362 45.527 45.100 0.108 0.000 0.777 125 G HN 0.224 nan 8.290 nan 0.000 0.539 126 Y N 1.603 121.958 120.300 0.093 0.000 2.014 126 Y HA -0.234 4.316 4.550 -0.000 0.000 0.270 126 Y C 2.998 178.974 175.900 0.127 0.000 1.145 126 Y CA 1.647 59.816 58.100 0.116 0.000 1.106 126 Y CB -0.819 37.749 38.460 0.179 0.000 0.968 126 Y HN 0.033 nan 8.280 nan 0.000 0.484 127 V N 0.775 120.819 119.914 0.217 0.000 2.278 127 V HA -0.399 3.721 4.120 -0.000 0.000 0.251 127 V C 2.352 178.521 176.094 0.125 0.000 1.062 127 V CA 2.567 64.948 62.300 0.136 0.000 1.038 127 V CB -0.747 31.216 31.823 0.233 0.000 0.646 127 V HN 0.366 nan 8.190 nan 0.000 0.447 128 R N -0.120 120.442 120.500 0.102 0.000 2.303 128 R HA -0.053 4.287 4.340 -0.000 0.000 0.225 128 R C 2.042 178.381 176.300 0.064 0.000 1.114 128 R CA 1.146 57.284 56.100 0.063 0.000 1.007 128 R CB -0.356 29.963 30.300 0.032 0.000 0.861 128 R HN 0.603 nan 8.270 nan 0.000 0.471 129 A N 0.664 123.507 122.820 0.038 0.000 2.035 129 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 129 A C 1.684 179.255 177.584 -0.023 0.000 1.206 129 A CA 0.168 52.210 52.037 0.009 0.000 0.773 129 A CB 0.202 19.209 19.000 0.011 0.000 0.878 129 A HN 0.344 nan 8.150 nan 0.000 0.469 130 I N -4.382 116.130 120.570 -0.098 0.000 3.936 130 I HA 0.342 4.512 4.170 -0.000 0.000 0.330 130 I C 1.509 177.602 176.117 -0.039 0.000 1.509 130 I CA -0.318 60.914 61.300 -0.114 0.000 1.126 130 I CB -0.127 37.702 38.000 -0.286 0.000 1.115 130 I HN 0.161 nan 8.210 nan 0.000 0.424 131 Y N 2.910 123.192 120.300 -0.030 0.000 2.151 131 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 131 Y C 1.958 177.892 175.900 0.056 0.000 1.166 131 Y CA 1.923 60.056 58.100 0.054 0.000 1.163 131 Y CB -0.261 38.232 38.460 0.054 0.000 0.974 131 Y HN 0.321 nan 8.280 nan 0.000 0.511 132 D N -0.187 120.176 120.400 -0.062 0.000 2.354 132 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 132 D C 1.525 177.726 176.300 -0.166 0.000 0.970 132 D CA 1.660 55.587 54.000 -0.122 0.000 0.905 132 D CB -0.089 40.715 40.800 0.007 0.000 0.903 132 D HN 0.491 nan 8.370 nan 0.000 0.508 133 V N -1.734 118.080 119.914 -0.167 0.000 3.252 133 V HA 0.276 4.396 4.120 -0.000 0.000 0.320 133 V C 0.323 176.316 176.094 -0.168 0.000 1.459 133 V CA -0.613 61.596 62.300 -0.153 0.000 1.095 133 V CB -0.537 31.223 31.823 -0.106 0.000 0.997 133 V HN 0.002 nan 8.190 nan 0.000 0.469 134 I N -1.009 119.444 120.570 -0.195 0.000 2.693 134 I HA 1.002 5.172 4.170 -0.000 0.000 0.303 134 I C -0.296 175.713 176.117 -0.180 0.000 1.025 134 I CA -0.562 60.630 61.300 -0.180 0.000 1.086 134 I CB 1.991 39.892 38.000 -0.164 0.000 1.268 134 I HN 0.170 nan 8.210 nan 0.000 0.440 135 S N 3.448 119.037 115.700 -0.185 0.000 2.688 135 S HA 0.444 4.914 4.470 -0.000 0.000 0.269 135 S C -2.718 171.790 174.600 -0.153 0.000 1.060 135 S CA -0.680 57.442 58.200 -0.130 0.000 0.844 135 S CB 1.351 64.565 63.200 0.024 0.000 1.095 135 S HN 0.529 nan 8.310 nan 0.000 0.466 136 P HA 0.224 nan 4.420 nan 0.000 0.245 136 P C -0.075 177.148 177.300 -0.129 0.000 1.212 136 P CA 0.681 63.681 63.100 -0.167 0.000 0.774 136 P CB -0.332 31.188 31.700 -0.300 0.000 0.999 137 Y N -1.771 118.642 120.300 0.189 0.000 2.675 137 Y HA 0.254 4.804 4.550 -0.000 0.000 0.248 137 Y C 1.583 177.528 175.900 0.075 0.000 1.161 137 Y CA 0.149 58.369 58.100 0.199 0.000 1.203 137 Y CB -0.047 38.506 38.460 0.155 0.000 1.262 137 Y HN -0.133 nan 8.280 nan 0.000 0.544 138 T N -1.906 112.707 114.554 0.098 0.000 3.115 138 T HA 0.157 4.506 4.350 -0.000 0.000 0.256 138 T C -0.641 173.995 174.700 -0.106 0.000 0.970 138 T CA 0.359 62.432 62.100 -0.045 0.000 1.010 138 T CB 0.936 69.747 68.868 -0.095 0.000 1.151 138 T HN -0.033 nan 8.240 nan 0.000 0.479 139 D N 0.268 120.602 120.400 -0.111 0.000 2.400 139 D HA 0.274 4.914 4.640 -0.000 0.000 0.197 139 D C -1.963 174.241 176.300 -0.161 0.000 1.295 139 D CA -0.321 53.598 54.000 -0.135 0.000 0.878 139 D CB 0.582 41.314 40.800 -0.114 0.000 1.659 139 D HN 0.100 nan 8.370 nan 0.000 0.546 140 I N 5.284 125.725 120.570 -0.214 0.000 2.371 140 I HA 0.382 4.552 4.170 -0.000 0.000 0.282 140 I C -2.107 173.897 176.117 -0.187 0.000 1.031 140 I CA -1.611 59.562 61.300 -0.210 0.000 1.180 140 I CB 1.581 39.394 38.000 -0.311 0.000 1.336 140 I HN 0.109 nan 8.210 nan 0.000 0.467 141 P HA 0.611 nan 4.420 nan 0.000 0.297 141 P C -0.563 176.684 177.300 -0.088 0.000 1.303 141 P CA -0.382 62.675 63.100 -0.072 0.000 0.753 141 P CB 0.841 32.545 31.700 0.007 0.000 1.281 142 A N -1.720 121.053 122.820 -0.079 0.000 2.438 142 A HA 0.641 4.961 4.320 -0.000 0.000 0.301 142 A C -2.975 174.540 177.584 -0.114 0.000 1.101 142 A CA -0.936 51.045 52.037 -0.094 0.000 0.621 142 A CB 0.365 19.310 19.000 -0.092 0.000 1.350 142 A HN 0.306 nan 8.150 nan 0.000 0.496 143 P HA 0.561 nan 4.420 nan 0.000 0.286 143 P C -1.089 176.137 177.300 -0.124 0.000 1.261 143 P CA 0.345 63.352 63.100 -0.156 0.000 0.821 143 P CB 1.751 33.359 31.700 -0.154 0.000 1.013 144 D N 0.165 120.484 120.400 -0.135 0.000 3.455 144 D HA 0.120 4.760 4.640 -0.000 0.000 0.320 144 D C -0.647 175.592 176.300 -0.101 0.000 1.401 144 D CA -0.589 53.351 54.000 -0.100 0.000 0.982 144 D CB 1.202 41.954 40.800 -0.080 0.000 1.397 144 D HN -0.044 nan 8.370 nan 0.000 0.607 145 V N 2.951 122.804 119.914 -0.102 0.000 2.703 145 V HA -0.160 3.960 4.120 -0.000 0.000 0.300 145 V C 0.261 176.316 176.094 -0.066 0.000 1.063 145 V CA 1.005 63.202 62.300 -0.171 0.000 1.240 145 V CB -1.324 30.398 31.823 -0.169 0.000 0.845 145 V HN 0.600 nan 8.190 nan 0.000 0.476 146 Y N 1.748 122.062 120.300 0.023 0.000 4.916 146 Y HA -0.234 4.316 4.550 -0.000 0.000 0.247 146 Y C 1.094 176.909 175.900 -0.142 0.000 0.962 146 Y CA 0.967 59.080 58.100 0.021 0.000 1.933 146 Y CB -2.512 36.043 38.460 0.158 0.000 1.451 146 Y HN 0.895 nan 8.280 nan 0.000 0.539 147 T N -0.744 113.720 114.554 -0.151 0.000 2.940 147 T HA 0.768 5.118 4.350 -0.000 0.000 0.288 147 T C 0.132 174.673 174.700 -0.265 0.000 1.033 147 T CA 0.005 61.848 62.100 -0.428 0.000 1.033 147 T CB 3.211 71.698 68.868 -0.634 0.000 1.079 147 T HN 0.382 nan 8.240 nan 0.000 0.496 148 N N -0.281 118.233 118.700 -0.310 0.000 3.449 148 N HA 0.487 5.227 4.740 -0.000 0.000 0.312 148 N C -2.739 172.608 175.510 -0.272 0.000 1.582 148 N CA -1.631 51.279 53.050 -0.233 0.000 0.850 148 N CB 0.150 38.517 38.487 -0.200 0.000 1.822 148 N HN 0.219 nan 8.380 nan 0.000 0.577 149 P HA -0.163 nan 4.420 nan 0.000 0.215 149 P C 1.292 178.381 177.300 -0.351 0.000 1.157 149 P CA 1.661 64.615 63.100 -0.245 0.000 0.868 149 P CB 0.134 31.720 31.700 -0.190 0.000 0.788 150 Q N -0.163 119.378 119.800 -0.432 0.000 2.152 150 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 150 Q C 1.934 177.330 176.000 -1.007 0.000 0.985 150 Q CA 1.727 57.106 55.803 -0.707 0.000 0.863 150 Q CB -1.146 27.160 28.738 -0.720 0.000 0.904 150 Q HN 0.203 nan 8.270 nan 0.000 0.422 151 I N -0.558 119.579 120.570 -0.722 0.000 2.252 151 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 151 I C 1.935 177.870 176.117 -0.303 0.000 1.102 151 I CA 0.937 61.904 61.300 -0.555 0.000 1.385 151 I CB -0.784 36.887 38.000 -0.548 0.000 1.064 151 I HN 0.289 nan 8.210 nan 0.000 0.414 152 M N 1.039 120.472 119.600 -0.280 0.000 2.132 152 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 152 M C 2.631 178.861 176.300 -0.117 0.000 1.065 152 M CA 1.742 56.945 55.300 -0.161 0.000 1.122 152 M CB -1.510 30.995 32.600 -0.159 0.000 1.365 152 M HN 0.237 nan 8.290 nan 0.000 0.411 153 A N -0.321 122.377 122.820 -0.202 0.000 1.978 153 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 153 A C 1.933 179.539 177.584 0.037 0.000 1.170 153 A CA 1.223 53.175 52.037 -0.141 0.000 0.636 153 A CB -0.914 17.956 19.000 -0.216 0.000 0.810 153 A HN 0.585 nan 8.150 nan 0.000 0.448 154 W N -0.710 120.578 121.300 -0.020 0.000 2.418 154 W HA 0.031 4.691 4.660 -0.000 0.000 0.292 154 W C 2.329 178.878 176.519 0.051 0.000 1.213 154 W CA 0.763 58.117 57.345 0.015 0.000 1.283 154 W CB -0.963 28.509 29.460 0.020 0.000 1.119 154 W HN 0.317 nan 8.180 nan 0.000 0.542 155 M N -0.566 119.199 119.600 0.275 0.000 2.098 155 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 155 M C 2.397 178.826 176.300 0.215 0.000 1.072 155 M CA 1.455 56.895 55.300 0.233 0.000 1.133 155 M CB -0.756 31.956 32.600 0.187 0.000 1.344 155 M HN -0.213 nan 8.290 nan 0.000 0.414 156 M N 0.516 120.208 119.600 0.155 0.000 2.106 156 M HA -0.271 4.209 4.480 -0.000 0.000 0.259 156 M C 1.361 177.808 176.300 0.245 0.000 1.068 156 M CA 2.257 57.665 55.300 0.180 0.000 1.100 156 M CB -0.855 31.801 32.600 0.093 0.000 1.351 156 M HN 0.215 nan 8.290 nan 0.000 0.404 157 D N -0.068 120.453 120.400 0.202 0.000 2.104 157 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 157 D C 1.839 178.240 176.300 0.169 0.000 0.994 157 D CA 1.952 56.065 54.000 0.188 0.000 0.830 157 D CB -0.086 40.823 40.800 0.181 0.000 0.959 157 D HN 0.513 nan 8.370 nan 0.000 0.452 158 E N -1.485 118.819 120.200 0.173 0.000 2.204 158 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 158 E C 1.783 178.455 176.600 0.120 0.000 0.989 158 E CA 0.721 57.194 56.400 0.121 0.000 0.824 158 E CB -0.431 29.340 29.700 0.118 0.000 0.756 158 E HN 0.547 nan 8.360 nan 0.000 0.477 159 Y N 1.118 121.481 120.300 0.104 0.000 2.163 159 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 159 Y C 1.921 177.886 175.900 0.109 0.000 1.136 159 Y CA 1.911 60.098 58.100 0.144 0.000 1.147 159 Y CB -0.013 38.570 38.460 0.205 0.000 0.987 159 Y HN 0.033 nan 8.280 nan 0.000 0.509 160 E N -0.584 119.733 120.200 0.195 0.000 2.097 160 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 160 E C 2.019 178.598 176.600 -0.034 0.000 1.000 160 E CA 1.993 58.452 56.400 0.099 0.000 0.804 160 E CB -0.259 29.543 29.700 0.170 0.000 0.740 160 E HN 0.493 nan 8.360 nan 0.000 0.454 161 T N 1.063 115.599 114.554 -0.030 0.000 2.821 161 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 161 T C 1.943 176.541 174.700 -0.170 0.000 1.046 161 T CA 0.763 62.821 62.100 -0.070 0.000 1.139 161 T CB 0.014 68.861 68.868 -0.036 0.000 0.871 161 T HN 0.141 nan 8.240 nan 0.000 0.454 162 I N 1.038 121.429 120.570 -0.300 0.000 2.494 162 I HA -0.024 4.146 4.170 -0.000 0.000 0.250 162 I C 2.602 178.416 176.117 -0.504 0.000 1.112 162 I CA 0.921 61.914 61.300 -0.511 0.000 1.438 162 I CB -0.376 37.092 38.000 -0.886 0.000 1.111 162 I HN 0.262 nan 8.210 nan 0.000 0.431 163 S N 0.918 116.316 115.700 -0.503 0.000 2.561 163 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 163 S C 1.123 175.639 174.600 -0.141 0.000 0.977 163 S CA -0.064 57.962 58.200 -0.290 0.000 0.926 163 S CB -0.063 62.863 63.200 -0.457 0.000 0.769 163 S HN 0.346 nan 8.310 nan 0.000 0.533 164 R N 0.429 120.848 120.500 -0.136 0.000 3.863 164 R HA -0.189 4.151 4.340 -0.000 0.000 0.313 164 R C 0.361 176.642 176.300 -0.032 0.000 1.202 164 R CA 1.026 57.084 56.100 -0.069 0.000 0.852 164 R CB -2.778 27.488 30.300 -0.055 0.000 1.292 164 R HN 0.733 nan 8.270 nan 0.000 0.519 165 R N -1.269 119.219 120.500 -0.021 0.000 3.878 165 R HA -0.202 4.138 4.340 -0.000 0.000 0.330 165 R C 0.599 176.908 176.300 0.015 0.000 1.186 165 R CA 1.669 57.774 56.100 0.009 0.000 0.885 165 R CB -1.096 29.203 30.300 -0.000 0.000 1.377 165 R HN 0.403 nan 8.270 nan 0.000 0.523 166 K N 0.912 121.326 120.400 0.023 0.000 2.487 166 K HA -0.036 4.284 4.320 -0.000 0.000 0.192 166 K C 0.311 176.953 176.600 0.070 0.000 1.027 166 K CA 0.945 57.255 56.287 0.038 0.000 1.054 166 K CB 0.128 32.650 32.500 0.037 0.000 0.824 166 K HN 0.363 nan 8.250 nan 0.000 0.510 167 D N -1.320 119.133 120.400 0.088 0.000 2.626 167 D HA 0.161 4.801 4.640 -0.000 0.000 0.278 167 D C -2.947 173.401 176.300 0.079 0.000 1.211 167 D CA -2.294 51.776 54.000 0.118 0.000 0.903 167 D CB 0.551 41.459 40.800 0.181 0.000 1.408 167 D HN -0.330 nan 8.370 nan 0.000 0.454 168 P HA 0.225 nan 4.420 nan 0.000 0.249 168 P C 0.597 177.922 177.300 0.040 0.000 1.737 168 P CA -0.051 63.040 63.100 -0.016 0.000 1.128 168 P CB 0.213 31.877 31.700 -0.061 0.000 1.942 169 S N 1.369 117.131 115.700 0.104 0.000 2.380 169 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 169 S C 1.367 176.170 174.600 0.338 0.000 1.043 169 S CA 1.248 59.611 58.200 0.271 0.000 1.038 169 S CB -0.740 62.631 63.200 0.285 0.000 0.872 169 S HN 0.283 nan 8.310 nan 0.000 0.456 170 F N 1.503 121.490 119.950 0.062 0.000 2.250 170 F HA -0.011 4.516 4.527 -0.000 0.000 0.301 170 F C 2.513 178.327 175.800 0.024 0.000 1.077 170 F CA 0.526 58.555 58.000 0.048 0.000 1.348 170 F CB -1.488 37.550 39.000 0.063 0.000 1.040 170 F HN 0.298 nan 8.300 nan 0.000 0.509 171 G N -1.106 107.809 108.800 0.193 0.000 2.776 171 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.209 171 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.209 171 G C 1.707 176.678 174.900 0.119 0.000 1.145 171 G CA 0.577 45.760 45.100 0.137 0.000 0.791 171 G HN 0.307 nan 8.290 nan 0.000 0.530 172 V N -0.292 119.612 119.914 -0.018 0.000 3.217 172 V HA 0.443 4.563 4.120 -0.000 0.000 0.264 172 V C 0.560 176.572 176.094 -0.136 0.000 1.135 172 V CA 0.804 62.988 62.300 -0.194 0.000 1.142 172 V CB -0.319 31.159 31.823 -0.574 0.000 0.754 172 V HN 0.297 nan 8.190 nan 0.000 0.484 173 I N -0.941 119.602 120.570 -0.045 0.000 2.882 173 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 173 I C -0.337 175.768 176.117 -0.020 0.000 1.462 173 I CA -0.023 61.248 61.300 -0.049 0.000 1.000 173 I CB 2.389 40.356 38.000 -0.053 0.000 1.340 173 I HN 0.146 nan 8.210 nan 0.000 0.462 174 T N 1.113 115.644 114.554 -0.038 0.000 2.883 174 T HA 0.723 5.073 4.350 -0.000 0.000 0.284 174 T C 0.527 175.189 174.700 -0.064 0.000 1.041 174 T CA -0.167 61.916 62.100 -0.029 0.000 1.007 174 T CB 1.528 70.395 68.868 -0.002 0.000 1.220 174 T HN 1.676 nan 8.240 nan 0.000 0.552 175 G N 0.595 109.360 108.800 -0.059 0.000 2.182 175 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 175 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 175 G C -0.203 174.632 174.900 -0.109 0.000 1.042 175 G CA 0.139 45.190 45.100 -0.082 0.000 0.775 175 G HN 0.860 nan 8.290 nan 0.000 0.501 176 K N 0.481 120.818 120.400 -0.105 0.000 2.118 176 K HA 0.470 4.790 4.320 -0.000 0.000 0.264 176 K C -2.194 174.323 176.600 -0.139 0.000 1.000 176 K CA -1.925 54.276 56.287 -0.143 0.000 0.929 176 K CB 1.043 33.444 32.500 -0.166 0.000 1.021 176 K HN 0.017 nan 8.250 nan 0.000 0.463 177 P HA 0.018 nan 4.420 nan 0.000 0.271 177 P C -2.152 175.064 177.300 -0.141 0.000 1.218 177 P CA -1.267 61.747 63.100 -0.143 0.000 0.780 177 P CB 0.247 31.852 31.700 -0.158 0.000 0.901 178 P HA -0.165 nan 4.420 nan 0.000 0.220 178 P C 1.316 178.541 177.300 -0.126 0.000 1.148 178 P CA 1.462 64.500 63.100 -0.103 0.000 0.803 178 P CB -0.393 31.263 31.700 -0.074 0.000 0.782 179 S N -0.467 115.161 115.700 -0.120 0.000 2.500 179 S HA -0.042 4.428 4.470 -0.000 0.000 0.239 179 S C 1.053 175.565 174.600 -0.147 0.000 0.989 179 S CA 0.965 59.101 58.200 -0.107 0.000 0.951 179 S CB -1.260 61.891 63.200 -0.082 0.000 0.759 179 S HN 0.135 nan 8.310 nan 0.000 0.523 180 V N -4.017 115.742 119.914 -0.259 0.000 2.886 180 V HA 0.815 4.934 4.120 -0.000 0.000 0.368 180 V C 0.731 176.370 176.094 -0.757 0.000 1.313 180 V CA -0.346 61.617 62.300 -0.563 0.000 1.491 180 V CB -0.402 31.026 31.823 -0.658 0.000 1.345 180 V HN 0.641 nan 8.190 nan 0.000 0.646 181 G N -0.029 108.603 108.800 -0.279 0.000 2.175 181 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.244 181 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.244 181 G C 0.687 175.602 174.900 0.025 0.000 0.982 181 G CA 0.075 45.193 45.100 0.031 0.000 0.641 181 G HN 1.767 nan 8.290 nan 0.000 0.527 182 G N 0.142 108.891 108.800 -0.085 0.000 2.503 182 G HA2 0.662 4.622 3.960 -0.000 0.000 0.257 182 G HA3 0.662 4.622 3.960 -0.000 0.000 0.257 182 G C 0.395 175.285 174.900 -0.017 0.000 1.214 182 G CA 0.028 45.091 45.100 -0.062 0.000 0.839 182 G HN 1.355 nan 8.290 nan 0.000 0.559 183 I N -0.246 120.318 120.570 -0.010 0.000 2.910 183 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 183 I C 0.227 176.341 176.117 -0.006 0.000 1.043 183 I CA -0.994 60.307 61.300 0.002 0.000 1.053 183 I CB 1.979 39.973 38.000 -0.010 0.000 1.242 183 I HN 0.263 nan 8.210 nan 0.000 0.452 184 V N 3.337 123.254 119.914 0.005 0.000 2.599 184 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 184 V C 2.718 178.815 176.094 0.005 0.000 1.046 184 V CA 1.810 64.112 62.300 0.003 0.000 1.065 184 V CB -0.529 31.299 31.823 0.009 0.000 0.703 184 V HN 0.965 nan 8.190 nan 0.000 0.464 185 A N 1.010 123.848 122.820 0.030 0.000 2.186 185 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 185 A C 2.243 179.828 177.584 0.002 0.000 1.159 185 A CA 1.729 53.787 52.037 0.036 0.000 0.680 185 A CB -0.740 18.323 19.000 0.105 0.000 0.787 185 A HN 0.613 nan 8.150 nan 0.000 0.467 186 R N -0.712 119.787 120.500 -0.002 0.000 2.303 186 R HA -0.061 4.279 4.340 -0.000 0.000 0.225 186 R C 1.574 177.834 176.300 -0.065 0.000 1.114 186 R CA 1.736 57.824 56.100 -0.021 0.000 1.007 186 R CB -0.416 29.872 30.300 -0.019 0.000 0.861 186 R HN 0.548 nan 8.270 nan 0.000 0.471 187 M N 0.813 120.355 119.600 -0.098 0.000 2.216 187 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 187 M C 1.113 177.199 176.300 -0.357 0.000 1.080 187 M CA 1.680 56.883 55.300 -0.161 0.000 1.153 187 M CB 0.070 32.598 32.600 -0.120 0.000 1.356 187 M HN 0.216 nan 8.290 nan 0.000 0.432 188 D N 0.280 120.405 120.400 -0.459 0.000 2.350 188 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 188 D C 1.550 177.667 176.300 -0.305 0.000 1.031 188 D CA 0.752 54.344 54.000 -0.681 0.000 0.861 188 D CB -0.453 39.906 40.800 -0.734 0.000 0.926 188 D HN 0.177 nan 8.370 nan 0.000 0.520 189 A N 1.201 123.921 122.820 -0.167 0.000 1.887 189 A HA -0.378 3.942 4.320 -0.000 0.000 0.225 189 A C 2.327 179.876 177.584 -0.060 0.000 1.464 189 A CA 3.308 55.304 52.037 -0.068 0.000 0.717 189 A CB -1.641 17.341 19.000 -0.028 0.000 0.848 189 A HN 0.323 nan 8.150 nan 0.000 0.477 190 T N -0.362 114.159 114.554 -0.055 0.000 2.624 190 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 190 T C 2.181 176.854 174.700 -0.045 0.000 1.041 190 T CA 2.672 64.753 62.100 -0.031 0.000 1.159 190 T CB -0.672 68.186 68.868 -0.016 0.000 0.863 190 T HN 0.800 nan 8.240 nan 0.000 0.434 191 A N 1.328 124.114 122.820 -0.058 0.000 1.855 191 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 191 A C 2.258 179.766 177.584 -0.127 0.000 1.191 191 A CA 2.076 54.077 52.037 -0.061 0.000 0.613 191 A CB -0.670 18.323 19.000 -0.013 0.000 0.829 191 A HN 0.501 nan 8.150 nan 0.000 0.442 192 R N -0.412 119.987 120.500 -0.169 0.000 2.091 192 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 192 R C 2.157 178.175 176.300 -0.470 0.000 1.136 192 R CA 1.914 57.830 56.100 -0.306 0.000 0.959 192 R CB -0.803 29.360 30.300 -0.228 0.000 0.856 192 R HN 0.427 nan 8.270 nan 0.000 0.437 193 G N -0.063 108.642 108.800 -0.159 0.000 2.433 193 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 193 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 193 G C 1.575 176.452 174.900 -0.039 0.000 1.186 193 G CA 0.702 45.819 45.100 0.029 0.000 0.779 193 G HN 0.489 nan 8.290 nan 0.000 0.543 194 A N 1.172 123.947 122.820 -0.076 0.000 2.032 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 194 A C 2.696 180.199 177.584 -0.135 0.000 1.165 194 A CA 2.625 54.613 52.037 -0.082 0.000 0.645 194 A CB -0.617 18.344 19.000 -0.065 0.000 0.807 194 A HN 0.747 nan 8.150 nan 0.000 0.453 195 S N -1.540 114.038 115.700 -0.203 0.000 2.406 195 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 195 S C 1.806 176.280 174.600 -0.209 0.000 1.020 195 S CA 1.149 59.223 58.200 -0.210 0.000 0.965 195 S CB -0.750 62.368 63.200 -0.135 0.000 0.798 195 S HN 0.518 nan 8.310 nan 0.000 0.488 196 Y N 3.413 123.677 120.300 -0.059 0.000 2.293 196 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 196 Y C 3.213 178.977 175.900 -0.226 0.000 1.137 196 Y CA 0.808 58.860 58.100 -0.080 0.000 1.202 196 Y CB -1.598 36.869 38.460 0.012 0.000 0.990 196 Y HN 0.586 nan 8.280 nan 0.000 0.537 197 T N -3.308 111.173 114.554 -0.122 0.000 2.812 197 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 197 T C 1.965 176.315 174.700 -0.583 0.000 1.042 197 T CA 1.358 63.217 62.100 -0.402 0.000 1.140 197 T CB -1.051 67.654 68.868 -0.272 0.000 0.870 197 T HN 0.101 nan 8.240 nan 0.000 0.445 198 V N 1.743 121.423 119.914 -0.390 0.000 2.626 198 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 198 V C 2.919 178.762 176.094 -0.417 0.000 1.067 198 V CA 1.753 63.826 62.300 -0.380 0.000 1.081 198 V CB -0.927 30.729 31.823 -0.278 0.000 0.686 198 V HN 0.483 nan 8.190 nan 0.000 0.468 199 R N 0.242 120.483 120.500 -0.430 0.000 2.066 199 R HA -0.155 4.184 4.340 -0.000 0.000 0.232 199 R C 2.304 178.432 176.300 -0.286 0.000 1.131 199 R CA 1.560 57.431 56.100 -0.381 0.000 0.955 199 R CB -0.116 30.000 30.300 -0.307 0.000 0.851 199 R HN 0.412 nan 8.270 nan 0.000 0.432 200 E N 0.491 120.459 120.200 -0.387 0.000 2.150 200 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 200 E C 1.809 178.044 176.600 -0.607 0.000 0.985 200 E CA 1.184 57.339 56.400 -0.409 0.000 0.814 200 E CB -0.252 29.050 29.700 -0.663 0.000 0.752 200 E HN 0.464 nan 8.360 nan 0.000 0.466 201 A N 1.304 123.606 122.820 -0.862 0.000 1.902 201 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 201 A C 2.365 179.782 177.584 -0.279 0.000 1.181 201 A CA 1.953 53.636 52.037 -0.590 0.000 0.623 201 A CB -0.472 18.222 19.000 -0.510 0.000 0.818 201 A HN 0.257 nan 8.150 nan 0.000 0.443 202 A N -0.846 121.838 122.820 -0.228 0.000 2.014 202 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 202 A C 2.072 179.628 177.584 -0.047 0.000 1.163 202 A CA 1.623 53.589 52.037 -0.117 0.000 0.652 202 A CB -0.310 18.619 19.000 -0.119 0.000 0.808 202 A HN 0.513 nan 8.150 nan 0.000 0.449 203 K N -0.301 120.084 120.400 -0.024 0.000 2.062 203 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 203 K C 2.264 178.951 176.600 0.146 0.000 1.051 203 K CA 0.927 57.270 56.287 0.093 0.000 0.941 203 K CB -0.245 32.378 32.500 0.205 0.000 0.719 203 K HN 0.395 nan 8.250 nan 0.000 0.440 204 A N 1.023 123.907 122.820 0.107 0.000 1.845 204 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 204 A C 1.719 179.348 177.584 0.076 0.000 1.195 204 A CA 1.245 53.328 52.037 0.077 0.000 0.616 204 A CB -0.601 18.167 19.000 -0.387 0.000 0.832 204 A HN 0.244 nan 8.150 nan 0.000 0.443 205 L N 0.370 121.604 121.223 0.018 0.000 2.700 205 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 205 L C 1.572 178.471 176.870 0.049 0.000 1.162 205 L CA 0.797 55.663 54.840 0.044 0.000 0.874 205 L CB -1.592 40.473 42.059 0.009 0.000 1.001 205 L HN 0.624 nan 8.230 nan 0.000 0.447 206 G N 0.901 109.737 108.800 0.060 0.000 2.395 206 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.292 206 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.292 206 G C 0.191 175.112 174.900 0.034 0.000 0.953 206 G CA 0.979 46.111 45.100 0.055 0.000 1.207 206 G HN 0.513 nan 8.290 nan 0.000 0.503 207 M N -1.157 118.455 119.600 0.020 0.000 2.531 207 M HA 0.759 5.239 4.480 -0.000 0.000 0.286 207 M C -1.717 174.584 176.300 0.002 0.000 1.232 207 M CA -1.167 54.139 55.300 0.010 0.000 0.877 207 M CB 2.294 34.894 32.600 0.001 0.000 1.726 207 M HN -0.031 nan 8.290 nan 0.000 0.463 208 D N 1.977 122.381 120.400 0.005 0.000 2.344 208 D HA 0.432 5.072 4.640 -0.000 0.000 0.239 208 D C 0.397 176.699 176.300 0.004 0.000 1.064 208 D CA -0.458 53.547 54.000 0.008 0.000 0.829 208 D CB 1.461 42.273 40.800 0.021 0.000 1.129 208 D HN 0.795 nan 8.370 nan 0.000 0.506 209 L N 2.542 123.762 121.223 -0.005 0.000 2.131 209 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 209 L C 1.322 178.211 176.870 0.031 0.000 1.092 209 L CA 0.755 55.593 54.840 -0.003 0.000 0.759 209 L CB -0.388 41.649 42.059 -0.036 0.000 0.903 209 L HN 0.354 nan 8.230 nan 0.000 0.435 210 K N 0.713 121.142 120.400 0.048 0.000 2.402 210 K HA 0.131 4.451 4.320 -0.000 0.000 0.279 210 K C 0.988 177.606 176.600 0.031 0.000 1.082 210 K CA 0.952 57.269 56.287 0.050 0.000 1.080 210 K CB 0.003 32.532 32.500 0.048 0.000 0.899 210 K HN 0.262 nan 8.250 nan 0.000 0.469 211 G N 2.763 111.580 108.800 0.028 0.000 2.213 211 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 211 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 211 G C -0.356 174.554 174.900 0.016 0.000 0.991 211 G CA -0.012 45.100 45.100 0.019 0.000 0.629 211 G HN 0.527 nan 8.290 nan 0.000 0.517 212 K N 1.693 122.102 120.400 0.016 0.000 2.219 212 K HA 0.610 4.930 4.320 -0.000 0.000 0.258 212 K C 0.929 177.536 176.600 0.011 0.000 1.008 212 K CA 0.359 56.652 56.287 0.010 0.000 0.928 212 K CB 0.715 33.214 32.500 -0.001 0.000 0.983 212 K HN 0.518 nan 8.250 nan 0.000 0.484 213 T N -1.388 113.173 114.554 0.012 0.000 2.928 213 T HA 0.722 5.072 4.350 -0.000 0.000 0.284 213 T C -0.152 174.556 174.700 0.014 0.000 1.008 213 T CA -0.848 61.263 62.100 0.019 0.000 1.057 213 T CB 0.593 69.482 68.868 0.035 0.000 1.018 213 T HN 0.496 nan 8.240 nan 0.000 0.493 214 I N 1.305 121.886 120.570 0.019 0.000 2.644 214 I HA 0.713 4.883 4.170 -0.000 0.000 0.291 214 I C -0.768 175.366 176.117 0.028 0.000 1.180 214 I CA -0.831 60.478 61.300 0.015 0.000 1.040 214 I CB 1.609 39.612 38.000 0.005 0.000 1.255 214 I HN 1.063 nan 8.210 nan 0.000 0.422 215 A N 7.310 130.148 122.820 0.030 0.000 2.282 215 A HA 0.886 5.206 4.320 -0.000 0.000 0.319 215 A C -0.840 176.765 177.584 0.035 0.000 1.121 215 A CA -0.526 51.535 52.037 0.039 0.000 0.836 215 A CB 0.845 19.867 19.000 0.037 0.000 1.146 215 A HN 0.680 nan 8.150 nan 0.000 0.494 216 I N 1.025 121.624 120.570 0.047 0.000 2.531 216 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 216 I C -0.170 175.994 176.117 0.077 0.000 1.083 216 I CA -0.111 61.229 61.300 0.066 0.000 1.071 216 I CB 1.886 39.951 38.000 0.109 0.000 1.210 216 I HN 0.855 nan 8.210 nan 0.000 0.450 217 Q N 6.055 125.891 119.800 0.059 0.000 2.304 217 Q HA 0.579 4.919 4.340 -0.000 0.000 0.260 217 Q C 0.272 176.321 176.000 0.081 0.000 0.965 217 Q CA 0.274 56.113 55.803 0.060 0.000 0.898 217 Q CB 1.290 30.052 28.738 0.040 0.000 1.196 217 Q HN 0.877 nan 8.270 nan 0.000 0.402 218 G N 2.464 111.324 108.800 0.101 0.000 2.722 218 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.686 218 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.686 218 G C -1.339 173.687 174.900 0.211 0.000 1.282 218 G CA -0.187 44.985 45.100 0.120 0.000 0.817 218 G HN 0.717 nan 8.290 nan 0.000 0.605 219 Y N 2.181 122.500 120.300 0.033 0.000 2.558 219 Y HA 0.520 5.070 4.550 -0.000 0.000 0.316 219 Y C 1.054 176.986 175.900 0.053 0.000 0.967 219 Y CA 0.457 58.581 58.100 0.041 0.000 1.126 219 Y CB 0.154 38.631 38.460 0.029 0.000 1.155 219 Y HN 1.004 nan 8.280 nan 0.000 0.628 220 G N 0.500 109.266 108.800 -0.055 0.000 2.945 220 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.156 220 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.156 220 G C 0.649 175.503 174.900 -0.077 0.000 1.375 220 G CA 0.020 45.090 45.100 -0.049 0.000 1.039 220 G HN 0.342 nan 8.290 nan 0.000 0.586 221 N N -0.130 118.578 118.700 0.013 0.000 2.084 221 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 221 N C 2.304 177.924 175.510 0.184 0.000 1.030 221 N CA 2.174 55.297 53.050 0.122 0.000 0.849 221 N CB -0.376 38.199 38.487 0.147 0.000 1.012 221 N HN 0.384 nan 8.380 nan 0.000 0.423 222 A N -0.412 122.462 122.820 0.091 0.000 1.898 222 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 222 A C 2.299 179.892 177.584 0.015 0.000 1.181 222 A CA 1.695 53.774 52.037 0.069 0.000 0.620 222 A CB -1.399 17.620 19.000 0.032 0.000 0.819 222 A HN 0.460 nan 8.150 nan 0.000 0.442 223 G N -1.233 107.544 108.800 -0.039 0.000 2.453 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 223 G C 1.559 176.288 174.900 -0.284 0.000 1.201 223 G CA 1.306 46.351 45.100 -0.092 0.000 0.784 223 G HN 0.597 nan 8.290 nan 0.000 0.545 224 Y N 0.632 120.539 120.300 -0.655 0.000 2.114 224 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 224 Y C 2.507 178.154 175.900 -0.421 0.000 1.165 224 Y CA 1.718 59.329 58.100 -0.815 0.000 1.148 224 Y CB -0.496 37.486 38.460 -0.797 0.000 0.972 224 Y HN 0.261 nan 8.280 nan 0.000 0.504 225 Y N -1.388 118.638 120.300 -0.457 0.000 2.395 225 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 225 Y C 2.486 178.218 175.900 -0.281 0.000 1.123 225 Y CA 1.237 59.077 58.100 -0.434 0.000 1.227 225 Y CB -0.503 37.836 38.460 -0.201 0.000 1.012 225 Y HN 0.227 nan 8.280 nan 0.000 0.552 226 M N 0.199 119.768 119.600 -0.052 0.000 2.064 226 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 226 M C 2.415 178.683 176.300 -0.053 0.000 1.073 226 M CA 1.816 57.094 55.300 -0.036 0.000 1.124 226 M CB -1.241 31.348 32.600 -0.019 0.000 1.326 226 M HN 0.175 nan 8.290 nan 0.000 0.410 227 A N -0.131 122.653 122.820 -0.061 0.000 1.859 227 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 227 A C 2.262 179.793 177.584 -0.087 0.000 1.209 227 A CA 2.758 54.781 52.037 -0.023 0.000 0.639 227 A CB -1.069 17.994 19.000 0.104 0.000 0.835 227 A HN 0.557 nan 8.150 nan 0.000 0.450 228 K N -0.307 119.949 120.400 -0.241 0.000 2.032 228 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 228 K C 1.818 178.350 176.600 -0.113 0.000 1.054 228 K CA 2.348 58.486 56.287 -0.248 0.000 0.941 228 K CB -0.451 31.739 32.500 -0.516 0.000 0.720 228 K HN 0.555 nan 8.250 nan 0.000 0.449 229 I N 0.015 120.535 120.570 -0.083 0.000 2.142 229 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 229 I C 2.325 178.454 176.117 0.020 0.000 1.078 229 I CA 1.144 62.422 61.300 -0.036 0.000 1.343 229 I CB -0.547 37.442 38.000 -0.018 0.000 1.046 229 I HN 0.293 nan 8.210 nan 0.000 0.405 230 M N 1.032 120.673 119.600 0.069 0.000 2.195 230 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 230 M C 2.435 178.802 176.300 0.110 0.000 1.066 230 M CA 1.714 57.104 55.300 0.150 0.000 1.089 230 M CB -1.424 31.217 32.600 0.068 0.000 1.377 230 M HN 0.283 nan 8.290 nan 0.000 0.411 231 S N -0.889 114.831 115.700 0.033 0.000 2.355 231 S HA -0.016 4.454 4.470 -0.000 0.000 0.216 231 S C 1.912 176.505 174.600 -0.011 0.000 1.037 231 S CA 0.626 58.834 58.200 0.014 0.000 0.955 231 S CB -0.365 62.834 63.200 -0.001 0.000 0.877 231 S HN 0.385 nan 8.310 nan 0.000 0.488 232 E N 1.490 121.668 120.200 -0.037 0.000 2.023 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 232 E C 2.197 178.737 176.600 -0.101 0.000 1.003 232 E CA 1.550 57.918 56.400 -0.053 0.000 0.809 232 E CB -0.057 29.612 29.700 -0.052 0.000 0.755 232 E HN 0.606 nan 8.360 nan 0.000 0.449 233 E N -1.011 119.079 120.200 -0.184 0.000 2.170 233 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 233 E C 0.940 177.209 176.600 -0.551 0.000 0.981 233 E CA 0.683 56.844 56.400 -0.399 0.000 0.830 233 E CB 0.178 29.541 29.700 -0.563 0.000 0.775 233 E HN 0.365 nan 8.360 nan 0.000 0.470 234 Y N -0.039 120.255 120.300 -0.009 0.000 2.531 234 Y HA 0.312 4.862 4.550 -0.000 0.000 0.249 234 Y C 1.386 177.281 175.900 -0.007 0.000 1.168 234 Y CA -0.153 57.943 58.100 -0.008 0.000 1.226 234 Y CB 0.854 39.303 38.460 -0.019 0.000 1.177 234 Y HN 0.053 nan 8.280 nan 0.000 0.527 235 G N 0.948 109.789 108.800 0.069 0.000 2.402 235 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.300 235 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.300 235 G C 0.813 175.747 174.900 0.057 0.000 0.987 235 G CA 0.633 45.761 45.100 0.047 0.000 0.881 235 G HN 0.296 nan 8.290 nan 0.000 0.512 236 M N -1.309 118.335 119.600 0.074 0.000 1.727 236 M HA 0.294 4.774 4.480 -0.000 0.000 0.109 236 M C 1.162 177.478 176.300 0.026 0.000 0.997 236 M CA 0.829 56.160 55.300 0.050 0.000 0.733 236 M CB 0.218 32.848 32.600 0.051 0.000 0.720 236 M HN 0.098 nan 8.290 nan 0.000 0.384 237 K N 0.674 121.083 120.400 0.016 0.000 3.088 237 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 237 K C -1.677 174.921 176.600 -0.004 0.000 1.176 237 K CA -0.225 56.063 56.287 0.002 0.000 0.907 237 K CB 0.650 33.151 32.500 0.002 0.000 1.139 237 K HN 0.332 nan 8.250 nan 0.000 0.597 238 V N 3.273 123.183 119.914 -0.007 0.000 2.539 238 V HA -0.062 4.058 4.120 -0.000 0.000 0.300 238 V C 1.139 177.209 176.094 -0.041 0.000 1.019 238 V CA 0.597 62.889 62.300 -0.013 0.000 1.160 238 V CB 0.679 32.492 31.823 -0.017 0.000 0.901 238 V HN 0.556 nan 8.190 nan 0.000 0.481 239 V N 1.481 121.379 119.914 -0.026 0.000 3.346 239 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 239 V C 0.336 176.405 176.094 -0.043 0.000 1.457 239 V CA 0.498 62.754 62.300 -0.074 0.000 1.069 239 V CB -0.019 31.791 31.823 -0.022 0.000 0.944 239 V HN 1.143 nan 8.190 nan 0.000 0.449 240 A N -0.889 121.926 122.820 -0.008 0.000 2.567 240 A HA 0.873 5.193 4.320 -0.000 0.000 0.291 240 A C -1.168 176.399 177.584 -0.029 0.000 1.048 240 A CA 0.011 52.059 52.037 0.018 0.000 0.661 240 A CB 1.722 20.822 19.000 0.167 0.000 1.288 240 A HN 0.771 nan 8.150 nan 0.000 0.424 241 V N -0.577 119.302 119.914 -0.059 0.000 3.189 241 V HA 0.923 5.043 4.120 -0.000 0.000 0.302 241 V C -0.181 175.883 176.094 -0.051 0.000 1.612 241 V CA 0.301 62.558 62.300 -0.071 0.000 1.021 241 V CB 1.896 33.522 31.823 -0.329 0.000 1.084 241 V HN 2.470 nan 8.190 nan 0.000 0.478 242 S N 0.226 115.919 115.700 -0.012 0.000 2.683 242 S HA 0.715 5.185 4.470 -0.000 0.000 0.264 242 S C -2.291 172.355 174.600 0.077 0.000 1.066 242 S CA 0.157 58.367 58.200 0.015 0.000 0.846 242 S CB 1.847 65.065 63.200 0.028 0.000 1.114 242 S HN 1.829 nan 8.310 nan 0.000 0.476 243 D N -1.215 119.228 120.400 0.072 0.000 2.713 243 D HA 0.383 5.023 4.640 -0.000 0.000 0.306 243 D C 0.739 177.080 176.300 0.068 0.000 1.299 243 D CA 0.117 54.172 54.000 0.091 0.000 0.823 243 D CB 0.611 41.480 40.800 0.115 0.000 1.353 243 D HN 0.624 nan 8.370 nan 0.000 0.447 244 T N -1.471 113.123 114.554 0.067 0.000 2.918 244 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 244 T C 0.988 175.718 174.700 0.050 0.000 1.104 244 T CA 1.571 63.703 62.100 0.054 0.000 1.114 244 T CB -0.282 68.617 68.868 0.052 0.000 0.855 244 T HN 0.320 nan 8.240 nan 0.000 0.518 245 K N -0.274 120.159 120.400 0.056 0.000 2.190 245 K HA 0.387 4.707 4.320 -0.000 0.000 0.202 245 K C 1.301 177.931 176.600 0.051 0.000 1.045 245 K CA 0.875 57.194 56.287 0.053 0.000 0.976 245 K CB 0.337 32.875 32.500 0.063 0.000 0.849 245 K HN 0.443 nan 8.250 nan 0.000 0.468 246 G N -0.559 108.273 108.800 0.054 0.000 2.489 246 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 246 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 246 G C -1.450 173.472 174.900 0.037 0.000 1.311 246 G CA -0.245 44.882 45.100 0.045 0.000 0.813 246 G HN 0.225 nan 8.290 nan 0.000 0.480 247 G N -0.599 108.218 108.800 0.028 0.000 2.571 247 G HA2 0.729 4.689 3.960 -0.000 0.000 0.304 247 G HA3 0.729 4.689 3.960 -0.000 0.000 0.304 247 G C -0.543 174.366 174.900 0.015 0.000 1.314 247 G CA -0.598 44.510 45.100 0.014 0.000 0.975 247 G HN 1.239 nan 8.290 nan 0.000 0.485 248 I N -0.864 119.696 120.570 -0.016 0.000 2.603 248 I HA 0.792 4.962 4.170 -0.000 0.000 0.300 248 I C -1.595 174.545 176.117 0.039 0.000 1.017 248 I CA -1.267 60.026 61.300 -0.011 0.000 1.098 248 I CB 2.429 40.370 38.000 -0.098 0.000 1.279 248 I HN 0.459 nan 8.210 nan 0.000 0.437 249 Y N 5.035 125.296 120.300 -0.065 0.000 2.499 249 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 249 Y C -1.321 174.552 175.900 -0.045 0.000 0.987 249 Y CA -0.934 57.133 58.100 -0.055 0.000 1.044 249 Y CB 1.847 40.286 38.460 -0.036 0.000 1.245 249 Y HN 0.786 nan 8.280 nan 0.000 0.461 250 N N 6.632 124.756 118.700 -0.960 0.000 2.905 250 N HA 0.235 4.975 4.740 -0.000 0.000 0.255 250 N C -2.849 172.253 175.510 -0.681 0.000 1.199 250 N CA -1.618 50.993 53.050 -0.733 0.000 0.911 250 N CB 1.989 40.289 38.487 -0.312 0.000 1.550 250 N HN 0.344 nan 8.380 nan 0.000 0.599 251 P HA 0.035 nan 4.420 nan 0.000 0.231 251 P C 0.353 177.564 177.300 -0.149 0.000 1.158 251 P CA 0.866 63.790 63.100 -0.294 0.000 0.763 251 P CB 0.477 32.111 31.700 -0.109 0.000 0.805 252 D N -0.621 119.685 120.400 -0.157 0.000 2.305 252 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 252 D C 0.894 177.149 176.300 -0.076 0.000 0.974 252 D CA 0.922 54.869 54.000 -0.088 0.000 0.871 252 D CB 0.254 41.009 40.800 -0.074 0.000 0.947 252 D HN 0.152 nan 8.370 nan 0.000 0.516 253 G N 0.999 109.736 108.800 -0.106 0.000 3.367 253 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 253 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 253 G C -0.619 174.234 174.900 -0.078 0.000 1.146 253 G CA -0.812 44.239 45.100 -0.082 0.000 0.913 253 G HN 0.081 nan 8.290 nan 0.000 0.554 254 L N 1.995 123.155 121.223 -0.105 0.000 2.468 254 L HA 0.552 4.892 4.340 -0.000 0.000 0.254 254 L C 0.861 177.682 176.870 -0.080 0.000 1.171 254 L CA -1.144 53.618 54.840 -0.129 0.000 0.809 254 L CB 0.939 42.844 42.059 -0.256 0.000 1.155 254 L HN 0.623 nan 8.230 nan 0.000 0.473 255 N N -0.039 118.619 118.700 -0.071 0.000 2.417 255 N HA 0.285 5.025 4.740 -0.000 0.000 0.274 255 N C 0.323 175.834 175.510 0.001 0.000 0.987 255 N CA 0.050 53.099 53.050 -0.002 0.000 0.912 255 N CB 2.078 40.602 38.487 0.061 0.000 1.177 255 N HN 0.745 nan 8.380 nan 0.000 0.490 256 A N 3.998 126.859 122.820 0.069 0.000 1.849 256 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 256 A C 1.457 179.249 177.584 0.346 0.000 1.202 256 A CA 1.777 53.951 52.037 0.229 0.000 0.629 256 A CB -0.469 18.596 19.000 0.109 0.000 0.834 256 A HN 0.792 nan 8.150 nan 0.000 0.447 257 D N -0.463 120.119 120.400 0.304 0.000 2.106 257 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 257 D C 1.864 178.277 176.300 0.188 0.000 0.997 257 D CA 1.650 55.804 54.000 0.256 0.000 0.834 257 D CB -0.635 40.278 40.800 0.188 0.000 0.956 257 D HN 0.679 nan 8.370 nan 0.000 0.448 258 E N 0.246 120.557 120.200 0.185 0.000 2.048 258 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 258 E C 2.340 179.133 176.600 0.321 0.000 1.021 258 E CA 1.271 57.838 56.400 0.278 0.000 0.825 258 E CB -0.022 29.890 29.700 0.354 0.000 0.756 258 E HN 0.054 nan 8.360 nan 0.000 0.454 259 V N 1.318 121.203 119.914 -0.048 0.000 2.380 259 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 259 V C 2.250 178.408 176.094 0.106 0.000 1.063 259 V CA 1.222 63.312 62.300 -0.350 0.000 1.055 259 V CB -0.558 30.820 31.823 -0.742 0.000 0.657 259 V HN 0.258 nan 8.190 nan 0.000 0.455 260 L N 0.873 122.246 121.223 0.250 0.000 1.948 260 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 260 L C 2.604 179.576 176.870 0.170 0.000 1.074 260 L CA 2.366 57.351 54.840 0.241 0.000 0.753 260 L CB -1.696 40.376 42.059 0.020 0.000 0.888 260 L HN 0.271 nan 8.230 nan 0.000 0.432 261 A N -0.259 122.653 122.820 0.154 0.000 1.887 261 A HA -0.374 3.946 4.320 -0.000 0.000 0.225 261 A C 2.277 179.980 177.584 0.199 0.000 1.464 261 A CA 2.826 54.955 52.037 0.154 0.000 0.717 261 A CB -1.975 17.145 19.000 0.200 0.000 0.848 261 A HN 0.789 nan 8.150 nan 0.000 0.477 262 W N 0.966 122.358 121.300 0.154 0.000 2.302 262 W HA -0.297 4.363 4.660 -0.000 0.000 0.320 262 W C 2.251 178.836 176.519 0.110 0.000 1.241 262 W CA 2.877 60.327 57.345 0.176 0.000 1.264 262 W CB -0.484 29.227 29.460 0.417 0.000 1.154 262 W HN 0.527 nan 8.180 nan 0.000 0.483 263 K N 0.734 121.329 120.400 0.324 0.000 2.044 263 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 263 K C 2.237 178.860 176.600 0.038 0.000 1.049 263 K CA 2.080 58.478 56.287 0.185 0.000 0.927 263 K CB -0.331 32.303 32.500 0.223 0.000 0.713 263 K HN -0.103 nan 8.250 nan 0.000 0.443 264 K N 0.985 121.400 120.400 0.025 0.000 1.969 264 K HA -0.168 4.152 4.320 -0.000 0.000 0.216 264 K C 2.179 178.737 176.600 -0.071 0.000 1.048 264 K CA 1.998 58.270 56.287 -0.025 0.000 0.948 264 K CB -0.346 32.138 32.500 -0.026 0.000 0.726 264 K HN 0.193 nan 8.250 nan 0.000 0.442 265 K N 0.297 120.638 120.400 -0.099 0.000 2.001 265 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 265 K C 2.402 178.868 176.600 -0.224 0.000 1.050 265 K CA 2.251 58.446 56.287 -0.153 0.000 0.934 265 K CB -0.489 31.905 32.500 -0.177 0.000 0.718 265 K HN 0.164 nan 8.250 nan 0.000 0.443 266 T N -1.217 113.110 114.554 -0.378 0.000 2.643 266 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 266 T C 1.563 176.139 174.700 -0.208 0.000 1.045 266 T CA 1.659 63.496 62.100 -0.438 0.000 1.155 266 T CB -0.311 68.037 68.868 -0.867 0.000 0.863 266 T HN 0.597 nan 8.240 nan 0.000 0.420 267 G N -0.097 108.629 108.800 -0.122 0.000 2.367 267 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.181 267 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.181 267 G C 0.229 175.149 174.900 0.032 0.000 1.000 267 G CA 0.330 45.410 45.100 -0.033 0.000 0.693 267 G HN 0.822 nan 8.290 nan 0.000 0.480 268 S N -1.518 114.227 115.700 0.075 0.000 2.625 268 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 268 S C 1.158 175.936 174.600 0.297 0.000 1.161 268 S CA 0.631 58.923 58.200 0.154 0.000 0.820 268 S CB 1.383 64.666 63.200 0.140 0.000 1.137 268 S HN 1.380 nan 8.310 nan 0.000 0.470 269 V N 0.330 120.381 119.914 0.228 0.000 3.461 269 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 269 V C 1.087 177.281 176.094 0.167 0.000 1.186 269 V CA 0.553 62.952 62.300 0.165 0.000 1.154 269 V CB -1.282 30.475 31.823 -0.110 0.000 0.802 269 V HN 0.731 nan 8.190 nan 0.000 0.474 270 K N 0.625 121.180 120.400 0.258 0.000 2.187 270 K HA -0.015 4.305 4.320 -0.000 0.000 0.247 270 K C 0.747 177.542 176.600 0.325 0.000 1.019 270 K CA 0.614 57.034 56.287 0.222 0.000 0.893 270 K CB 0.026 32.636 32.500 0.184 0.000 1.025 270 K HN 0.326 nan 8.250 nan 0.000 0.500 271 D N -0.230 120.269 120.400 0.165 0.000 3.041 271 D HA -0.294 4.346 4.640 -0.000 0.000 0.214 271 D C -0.107 176.064 176.300 -0.216 0.000 1.153 271 D CA 1.071 55.148 54.000 0.127 0.000 0.972 271 D CB -1.384 39.620 40.800 0.341 0.000 1.126 271 D HN 0.468 nan 8.370 nan 0.000 0.400 272 F N 2.201 121.709 119.950 -0.736 0.000 2.604 272 F HA 0.103 4.630 4.527 -0.000 0.000 0.393 272 F C -1.583 173.712 175.800 -0.843 0.000 1.043 272 F CA -0.998 56.095 58.000 -1.512 0.000 1.227 272 F CB 0.449 38.784 39.000 -1.109 0.000 1.016 272 F HN -0.227 nan 8.300 nan 0.000 0.556 273 P HA -0.015 nan 4.420 nan 0.000 0.259 273 P C 0.683 177.691 177.300 -0.486 0.000 1.155 273 P CA 1.716 64.347 63.100 -0.782 0.000 0.759 273 P CB 0.100 31.294 31.700 -0.844 0.000 0.753 274 G N 2.204 110.851 108.800 -0.255 0.000 2.257 274 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 274 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 274 G C 0.412 175.262 174.900 -0.083 0.000 0.984 274 G CA 0.278 45.294 45.100 -0.141 0.000 0.626 274 G HN 0.911 nan 8.290 nan 0.000 0.540 275 A N 0.294 123.080 122.820 -0.056 0.000 2.301 275 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 275 A C 0.600 178.172 177.584 -0.020 0.000 1.185 275 A CA 0.757 52.785 52.037 -0.016 0.000 0.830 275 A CB 0.715 19.757 19.000 0.070 0.000 1.112 275 A HN 0.569 nan 8.150 nan 0.000 0.508 276 T N 2.307 116.863 114.554 0.002 0.000 2.868 276 T HA 0.233 4.583 4.350 -0.000 0.000 0.292 276 T C 0.310 175.051 174.700 0.068 0.000 1.028 276 T CA 0.183 62.314 62.100 0.053 0.000 1.059 276 T CB 0.245 69.189 68.868 0.127 0.000 0.991 276 T HN 0.727 nan 8.240 nan 0.000 0.531 277 N N 1.148 119.883 118.700 0.058 0.000 2.466 277 N HA 0.754 5.494 4.740 -0.000 0.000 0.294 277 N C -0.465 175.074 175.510 0.049 0.000 1.129 277 N CA -0.691 52.389 53.050 0.050 0.000 0.931 277 N CB 0.910 39.421 38.487 0.041 0.000 1.193 277 N HN 0.664 nan 8.380 nan 0.000 0.500 278 I N -3.364 117.228 120.570 0.037 0.000 3.244 278 I HA 0.552 4.722 4.170 -0.000 0.000 0.314 278 I C -0.751 175.375 176.117 0.015 0.000 1.342 278 I CA -0.852 60.458 61.300 0.016 0.000 0.925 278 I CB 1.621 39.620 38.000 -0.003 0.000 1.321 278 I HN 0.554 nan 8.210 nan 0.000 0.500 279 T N -1.121 113.436 114.554 0.004 0.000 2.893 279 T HA 0.407 4.757 4.350 -0.000 0.000 0.279 279 T C 0.594 175.298 174.700 0.007 0.000 0.991 279 T CA -0.133 61.972 62.100 0.010 0.000 0.950 279 T CB 1.207 70.080 68.868 0.008 0.000 1.223 279 T HN 0.768 nan 8.240 nan 0.000 0.585 280 N N 0.001 118.709 118.700 0.012 0.000 2.058 280 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 280 N C 1.990 177.503 175.510 0.005 0.000 1.037 280 N CA 1.038 54.096 53.050 0.014 0.000 0.848 280 N CB -0.089 38.410 38.487 0.019 0.000 1.021 280 N HN 0.678 nan 8.380 nan 0.000 0.422 281 E N 1.052 121.253 120.200 0.002 0.000 2.065 281 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 281 E C 1.703 178.293 176.600 -0.016 0.000 1.016 281 E CA 1.402 57.800 56.400 -0.004 0.000 0.818 281 E CB -0.018 29.680 29.700 -0.004 0.000 0.749 281 E HN 0.459 nan 8.360 nan 0.000 0.453 282 E N 0.414 120.599 120.200 -0.025 0.000 2.118 282 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 282 E C 2.284 178.849 176.600 -0.059 0.000 0.992 282 E CA 0.666 57.037 56.400 -0.049 0.000 0.804 282 E CB -0.202 29.461 29.700 -0.061 0.000 0.741 282 E HN 0.180 nan 8.360 nan 0.000 0.458 283 L N 1.225 122.426 121.223 -0.036 0.000 1.955 283 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 283 L C 2.394 179.251 176.870 -0.021 0.000 1.072 283 L CA 1.523 56.348 54.840 -0.026 0.000 0.755 283 L CB -0.378 41.681 42.059 0.001 0.000 0.888 283 L HN 0.124 nan 8.230 nan 0.000 0.432 284 L N -0.637 120.580 121.223 -0.010 0.000 2.034 284 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 284 L C 2.149 179.010 176.870 -0.015 0.000 1.077 284 L CA 1.797 56.634 54.840 -0.006 0.000 0.769 284 L CB -0.938 41.120 42.059 -0.001 0.000 0.890 284 L HN 0.444 nan 8.230 nan 0.000 0.435 285 E N 0.082 120.267 120.200 -0.025 0.000 2.494 285 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 285 E C 0.636 177.207 176.600 -0.050 0.000 1.074 285 E CA -0.207 56.175 56.400 -0.032 0.000 0.867 285 E CB 0.105 29.786 29.700 -0.032 0.000 0.924 285 E HN 0.451 nan 8.360 nan 0.000 0.502 286 L N 1.382 122.569 121.223 -0.060 0.000 2.476 286 L HA 0.046 4.386 4.340 -0.000 0.000 0.264 286 L C 0.881 177.720 176.870 -0.050 0.000 1.224 286 L CA 0.218 55.005 54.840 -0.087 0.000 0.821 286 L CB 0.536 42.538 42.059 -0.095 0.000 1.101 286 L HN 0.039 nan 8.230 nan 0.000 0.488 287 E N 2.134 122.303 120.200 -0.051 0.000 2.136 287 E HA 0.296 4.646 4.350 -0.000 0.000 0.246 287 E C -1.250 175.352 176.600 0.002 0.000 1.017 287 E CA -0.368 56.019 56.400 -0.021 0.000 0.883 287 E CB 0.489 30.177 29.700 -0.020 0.000 1.199 287 E HN 0.374 nan 8.360 nan 0.000 0.447 288 V N 0.130 120.048 119.914 0.007 0.000 3.113 288 V HA 0.357 4.477 4.120 -0.000 0.000 0.316 288 V C 0.719 176.818 176.094 0.008 0.000 1.125 288 V CA -0.832 61.479 62.300 0.018 0.000 1.026 288 V CB 1.681 33.520 31.823 0.025 0.000 1.080 288 V HN 0.222 nan 8.190 nan 0.000 0.444 289 D N 0.531 120.935 120.400 0.006 0.000 2.103 289 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 289 D C 0.628 176.919 176.300 -0.014 0.000 0.978 289 D CA 1.371 55.369 54.000 -0.004 0.000 0.829 289 D CB -0.026 40.770 40.800 -0.006 0.000 0.981 289 D HN 0.402 nan 8.370 nan 0.000 0.464 290 V N 1.377 121.282 119.914 -0.015 0.000 2.487 290 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 290 V C -0.627 175.459 176.094 -0.013 0.000 1.028 290 V CA -1.035 61.249 62.300 -0.025 0.000 0.860 290 V CB 2.184 33.982 31.823 -0.042 0.000 0.991 290 V HN -0.030 nan 8.190 nan 0.000 0.427 291 L N 4.740 125.954 121.223 -0.014 0.000 2.298 291 L HA 0.869 5.209 4.340 -0.000 0.000 0.284 291 L C 0.291 177.156 176.870 -0.008 0.000 1.013 291 L CA -0.154 54.683 54.840 -0.005 0.000 0.824 291 L CB 1.301 43.359 42.059 -0.002 0.000 1.221 291 L HN 0.739 nan 8.230 nan 0.000 0.418 292 A N 7.200 130.020 122.820 0.000 0.000 2.801 292 A HA 0.620 4.940 4.320 -0.000 0.000 0.344 292 A C -2.517 175.075 177.584 0.013 0.000 1.322 292 A CA -1.361 50.676 52.037 -0.000 0.000 0.913 292 A CB -0.442 18.556 19.000 -0.004 0.000 1.140 292 A HN 0.560 nan 8.150 nan 0.000 0.487 293 P HA 0.083 nan 4.420 nan 0.000 0.268 293 P C 0.011 177.322 177.300 0.019 0.000 1.282 293 P CA 0.486 63.597 63.100 0.019 0.000 0.880 293 P CB 0.422 32.131 31.700 0.015 0.000 0.971 294 S N 2.243 117.959 115.700 0.027 0.000 2.272 294 S HA 0.669 5.139 4.470 -0.000 0.000 0.207 294 S C 0.490 175.107 174.600 0.027 0.000 1.336 294 S CA -0.162 58.053 58.200 0.024 0.000 1.259 294 S CB 0.614 63.829 63.200 0.024 0.000 1.130 294 S HN 0.468 nan 8.310 nan 0.000 0.444 295 A N 1.573 124.408 122.820 0.025 0.000 1.691 295 A HA 0.596 4.916 4.320 -0.000 0.000 0.137 295 A C -0.336 177.256 177.584 0.014 0.000 1.444 295 A CA -0.222 51.829 52.037 0.024 0.000 1.955 295 A CB -0.278 18.744 19.000 0.036 0.000 1.909 295 A HN 0.513 nan 8.150 nan 0.000 1.201 296 I N 0.996 121.576 120.570 0.016 0.000 2.924 296 I HA 0.545 4.715 4.170 -0.000 0.000 0.316 296 I C 0.239 176.360 176.117 0.007 0.000 1.014 296 I CA -0.858 60.447 61.300 0.008 0.000 1.106 296 I CB 1.116 39.123 38.000 0.012 0.000 1.311 296 I HN 0.627 nan 8.210 nan 0.000 0.502 297 E N 1.088 121.288 120.200 -0.001 0.000 2.302 297 E HA 0.269 4.619 4.350 -0.000 0.000 0.255 297 E C -0.840 175.764 176.600 0.007 0.000 1.099 297 E CA -0.629 55.771 56.400 0.001 0.000 0.929 297 E CB 0.559 30.250 29.700 -0.016 0.000 1.203 297 E HN 0.656 nan 8.360 nan 0.000 0.459 298 E N -0.688 119.519 120.200 0.012 0.000 2.160 298 E HA -0.192 4.158 4.350 -0.000 0.000 0.180 298 E C 0.361 176.970 176.600 0.015 0.000 1.452 298 E CA 0.637 57.046 56.400 0.016 0.000 0.683 298 E CB -1.616 28.091 29.700 0.011 0.000 1.072 298 E HN 0.500 nan 8.360 nan 0.000 0.332 299 V N -2.007 117.917 119.914 0.017 0.000 3.199 299 V HA 0.390 4.510 4.120 -0.000 0.000 0.331 299 V C 0.151 176.254 176.094 0.016 0.000 1.446 299 V CA -0.290 62.019 62.300 0.015 0.000 1.120 299 V CB 0.297 32.129 31.823 0.015 0.000 1.051 299 V HN 0.313 nan 8.190 nan 0.000 0.495 300 I N 2.194 122.775 120.570 0.018 0.000 2.560 300 I HA 0.542 4.712 4.170 -0.000 0.000 0.283 300 I C -0.123 176.007 176.117 0.022 0.000 1.115 300 I CA 0.251 61.563 61.300 0.019 0.000 1.066 300 I CB 1.920 39.932 38.000 0.020 0.000 1.221 300 I HN 0.433 nan 8.210 nan 0.000 0.450 301 T N 1.448 116.013 114.554 0.019 0.000 2.693 301 T HA 0.433 4.783 4.350 -0.000 0.000 0.278 301 T C 1.011 175.723 174.700 0.019 0.000 0.994 301 T CA -0.748 61.364 62.100 0.020 0.000 1.033 301 T CB 2.066 70.945 68.868 0.017 0.000 1.342 301 T HN 0.604 nan 8.240 nan 0.000 0.538 302 K N 0.583 120.994 120.400 0.018 0.000 2.032 302 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 302 K C 2.121 178.729 176.600 0.013 0.000 1.048 302 K CA 1.293 57.590 56.287 0.017 0.000 0.927 302 K CB -0.447 32.062 32.500 0.016 0.000 0.712 302 K HN 0.508 nan 8.250 nan 0.000 0.441 303 K N 1.076 121.483 120.400 0.012 0.000 2.228 303 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 303 K C 1.226 177.830 176.600 0.007 0.000 1.045 303 K CA 2.009 58.301 56.287 0.009 0.000 0.931 303 K CB 0.004 32.509 32.500 0.009 0.000 0.727 303 K HN 0.474 nan 8.250 nan 0.000 0.458 304 N N -2.282 116.424 118.700 0.009 0.000 2.129 304 N HA 0.083 4.823 4.740 -0.000 0.000 0.222 304 N C 1.236 176.751 175.510 0.008 0.000 1.303 304 N CA 0.543 53.596 53.050 0.006 0.000 0.897 304 N CB -0.219 38.271 38.487 0.005 0.000 1.093 304 N HN 0.013 nan 8.380 nan 0.000 0.501 305 A N 1.466 124.293 122.820 0.012 0.000 1.971 305 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 305 A C 1.804 179.396 177.584 0.013 0.000 1.182 305 A CA 2.084 54.130 52.037 0.016 0.000 0.649 305 A CB -0.832 18.181 19.000 0.022 0.000 0.818 305 A HN 0.284 nan 8.150 nan 0.000 0.458 306 D N -0.606 119.799 120.400 0.009 0.000 2.310 306 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 306 D C 1.517 177.818 176.300 0.002 0.000 0.965 306 D CA 0.849 54.853 54.000 0.006 0.000 0.879 306 D CB -0.193 40.609 40.800 0.004 0.000 0.921 306 D HN 0.588 nan 8.370 nan 0.000 0.510 307 N N 0.479 119.179 118.700 0.000 0.000 2.290 307 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 307 N C 0.839 176.345 175.510 -0.006 0.000 1.016 307 N CA 0.104 53.151 53.050 -0.005 0.000 0.871 307 N CB 0.581 39.064 38.487 -0.008 0.000 0.987 307 N HN 0.170 nan 8.380 nan 0.000 0.431 308 I N 2.412 122.982 120.570 -0.001 0.000 2.906 308 I HA -0.132 4.038 4.170 -0.000 0.000 0.301 308 I C 0.817 176.933 176.117 -0.001 0.000 1.221 308 I CA 1.044 62.343 61.300 -0.001 0.000 1.435 308 I CB -0.177 37.826 38.000 0.005 0.000 1.345 308 I HN 0.069 nan 8.210 nan 0.000 0.558 309 K N 4.536 124.933 120.400 -0.005 0.000 2.564 309 K HA 0.473 4.793 4.320 -0.000 0.000 0.205 309 K C 0.133 176.732 176.600 -0.001 0.000 1.053 309 K CA -0.216 56.069 56.287 -0.004 0.000 1.072 309 K CB 1.027 33.521 32.500 -0.009 0.000 0.822 309 K HN 0.703 nan 8.250 nan 0.000 0.497 310 A N 1.521 124.342 122.820 0.001 0.000 2.306 310 A HA 0.278 4.598 4.320 -0.000 0.000 0.330 310 A C 0.920 178.506 177.584 0.003 0.000 1.146 310 A CA -0.687 51.350 52.037 0.000 0.000 0.827 310 A CB 0.787 19.785 19.000 -0.003 0.000 1.178 310 A HN 0.219 nan 8.150 nan 0.000 0.490 311 K N 0.992 121.393 120.400 0.000 0.000 2.103 311 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 311 K C -0.015 176.585 176.600 0.001 0.000 1.052 311 K CA 1.016 57.306 56.287 0.005 0.000 0.945 311 K CB -0.226 32.276 32.500 0.002 0.000 0.722 311 K HN 0.632 nan 8.250 nan 0.000 0.443 312 I N 2.110 122.669 120.570 -0.018 0.000 2.436 312 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 312 I C -0.844 175.254 176.117 -0.032 0.000 1.010 312 I CA -1.064 60.215 61.300 -0.035 0.000 1.098 312 I CB 2.367 40.324 38.000 -0.072 0.000 1.266 312 I HN -0.255 nan 8.210 nan 0.000 0.434 313 V N 5.764 125.662 119.914 -0.027 0.000 2.259 313 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 313 V C 0.682 176.754 176.094 -0.037 0.000 1.051 313 V CA -0.479 61.807 62.300 -0.023 0.000 0.830 313 V CB 1.145 32.964 31.823 -0.007 0.000 1.080 313 V HN 0.838 nan 8.190 nan 0.000 0.467 314 A N 4.792 127.583 122.820 -0.047 0.000 2.376 314 A HA 0.434 4.754 4.320 -0.000 0.000 0.298 314 A C 0.479 178.043 177.584 -0.033 0.000 1.271 314 A CA -0.417 51.586 52.037 -0.057 0.000 0.926 314 A CB -0.092 18.861 19.000 -0.077 0.000 1.141 314 A HN 0.822 nan 8.150 nan 0.000 0.539 315 E N 3.408 123.593 120.200 -0.025 0.000 2.003 315 E HA 0.214 4.564 4.350 -0.000 0.000 0.279 315 E C -0.169 176.431 176.600 0.000 0.000 1.132 315 E CA -0.344 56.054 56.400 -0.005 0.000 0.888 315 E CB 0.655 30.360 29.700 0.008 0.000 1.056 315 E HN 0.608 nan 8.360 nan 0.000 0.399 316 L N 2.170 123.394 121.223 0.002 0.000 2.375 316 L HA 0.074 4.414 4.340 -0.000 0.000 0.215 316 L C 0.963 177.843 176.870 0.016 0.000 1.108 316 L CA 0.788 55.631 54.840 0.005 0.000 0.830 316 L CB 0.072 42.131 42.059 0.000 0.000 0.959 316 L HN 0.517 nan 8.230 nan 0.000 0.457 317 A N -1.138 121.693 122.820 0.018 0.000 2.248 317 A HA 0.476 4.796 4.320 -0.000 0.000 0.316 317 A C -0.257 177.343 177.584 0.027 0.000 1.101 317 A CA -0.632 51.415 52.037 0.017 0.000 0.875 317 A CB 0.285 19.293 19.000 0.012 0.000 1.207 317 A HN 0.124 nan 8.150 nan 0.000 0.504 318 N N 0.224 118.932 118.700 0.013 0.000 2.419 318 N HA 0.417 5.157 4.740 -0.000 0.000 0.264 318 N C 0.646 176.159 175.510 0.005 0.000 1.031 318 N CA 1.117 54.175 53.050 0.014 0.000 0.951 318 N CB 1.162 39.619 38.487 -0.049 0.000 1.101 318 N HN 1.304 nan 8.380 nan 0.000 0.488 319 G N 3.432 112.261 108.800 0.048 0.000 2.273 319 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.280 319 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.280 319 G C -1.286 173.634 174.900 0.035 0.000 1.047 319 G CA -0.139 44.991 45.100 0.049 0.000 0.869 319 G HN 0.490 nan 8.290 nan 0.000 0.502 320 P HA 0.006 nan 4.420 nan 0.000 0.217 320 P C 0.920 178.238 177.300 0.030 0.000 1.151 320 P CA 1.307 64.422 63.100 0.026 0.000 0.828 320 P CB 0.251 31.965 31.700 0.024 0.000 0.788 321 T N 0.157 114.734 114.554 0.039 0.000 2.925 321 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 321 T C 0.200 174.931 174.700 0.051 0.000 1.021 321 T CA -0.340 61.784 62.100 0.040 0.000 1.042 321 T CB 1.554 70.444 68.868 0.036 0.000 1.037 321 T HN 0.116 nan 8.240 nan 0.000 0.481 322 T N 0.017 114.598 114.554 0.045 0.000 2.948 322 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 322 T C -1.993 172.737 174.700 0.050 0.000 1.019 322 T CA -2.165 59.964 62.100 0.049 0.000 1.013 322 T CB 1.316 70.207 68.868 0.039 0.000 1.117 322 T HN 0.151 nan 8.240 nan 0.000 0.533 323 P HA -0.010 nan 4.420 nan 0.000 0.214 323 P C 1.257 178.581 177.300 0.041 0.000 1.162 323 P CA 1.098 64.225 63.100 0.045 0.000 0.879 323 P CB 0.032 31.756 31.700 0.041 0.000 0.786 324 E N -0.125 120.097 120.200 0.037 0.000 2.070 324 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 324 E C 2.173 178.795 176.600 0.038 0.000 1.004 324 E CA 1.926 58.346 56.400 0.034 0.000 0.805 324 E CB -1.121 28.595 29.700 0.028 0.000 0.744 324 E HN 0.162 nan 8.360 nan 0.000 0.451 325 A N 0.924 123.766 122.820 0.037 0.000 1.898 325 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 325 A C 1.852 179.465 177.584 0.049 0.000 1.181 325 A CA 1.564 53.624 52.037 0.038 0.000 0.620 325 A CB -0.542 18.478 19.000 0.034 0.000 0.819 325 A HN 0.146 nan 8.150 nan 0.000 0.442 326 D N 0.107 120.536 120.400 0.049 0.000 2.205 326 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 326 D C 1.916 178.272 176.300 0.092 0.000 1.002 326 D CA 1.862 55.894 54.000 0.053 0.000 0.848 326 D CB -0.394 40.427 40.800 0.035 0.000 0.975 326 D HN 0.623 nan 8.370 nan 0.000 0.449 327 E N 0.564 120.821 120.200 0.094 0.000 2.045 327 E HA -0.227 4.123 4.350 -0.000 0.000 0.212 327 E C 2.543 179.225 176.600 0.137 0.000 1.039 327 E CA 1.233 57.716 56.400 0.137 0.000 0.860 327 E CB -0.704 29.051 29.700 0.092 0.000 0.776 327 E HN 0.442 nan 8.360 nan 0.000 0.467 328 I N 0.948 121.567 120.570 0.081 0.000 2.143 328 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 328 I C 2.760 178.913 176.117 0.060 0.000 1.068 328 I CA 1.430 62.763 61.300 0.054 0.000 1.326 328 I CB -0.588 37.436 38.000 0.040 0.000 1.028 328 I HN 0.044 nan 8.210 nan 0.000 0.412 329 L N -0.863 120.408 121.223 0.081 0.000 2.093 329 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 329 L C 2.654 179.604 176.870 0.134 0.000 1.085 329 L CA 1.217 56.107 54.840 0.083 0.000 0.755 329 L CB -0.634 41.470 42.059 0.076 0.000 0.904 329 L HN 0.223 nan 8.230 nan 0.000 0.435 330 Y N 0.983 121.291 120.300 0.013 0.000 2.089 330 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 330 Y C 2.477 178.390 175.900 0.022 0.000 1.139 330 Y CA 1.684 59.796 58.100 0.020 0.000 1.123 330 Y CB -0.368 38.101 38.460 0.014 0.000 0.980 330 Y HN 0.187 nan 8.280 nan 0.000 0.493 331 E N -0.193 119.971 120.200 -0.059 0.000 2.265 331 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 331 E C 1.928 178.468 176.600 -0.101 0.000 0.996 331 E CA 1.016 57.322 56.400 -0.156 0.000 0.832 331 E CB -0.078 29.584 29.700 -0.064 0.000 0.756 331 E HN 0.352 nan 8.360 nan 0.000 0.491 332 K N -0.999 119.379 120.400 -0.038 0.000 2.418 332 K HA -0.007 4.313 4.320 -0.000 0.000 0.195 332 K C 0.775 177.363 176.600 -0.020 0.000 1.035 332 K CA 0.653 56.927 56.287 -0.021 0.000 1.003 332 K CB 0.509 33.011 32.500 0.004 0.000 0.793 332 K HN 0.211 nan 8.250 nan 0.000 0.494 333 G N 1.110 109.894 108.800 -0.027 0.000 2.130 333 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 333 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 333 G C -0.111 174.824 174.900 0.058 0.000 0.999 333 G CA -0.093 45.007 45.100 -0.000 0.000 0.686 333 G HN 0.199 nan 8.290 nan 0.000 0.515 334 I N 0.729 121.344 120.570 0.075 0.000 2.365 334 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 334 I C 1.025 177.202 176.117 0.101 0.000 1.004 334 I CA -0.859 60.485 61.300 0.073 0.000 1.311 334 I CB 1.480 39.510 38.000 0.050 0.000 1.401 334 I HN 0.110 nan 8.210 nan 0.000 0.491 335 L N 7.074 128.345 121.223 0.080 0.000 2.426 335 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 335 L C -0.478 176.405 176.870 0.021 0.000 1.169 335 L CA 0.183 55.063 54.840 0.067 0.000 0.836 335 L CB 0.459 42.550 42.059 0.054 0.000 1.112 335 L HN 0.514 nan 8.230 nan 0.000 0.465 336 I N 5.529 126.097 120.570 -0.004 0.000 2.533 336 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 336 I C -0.524 175.560 176.117 -0.055 0.000 1.056 336 I CA -0.592 60.691 61.300 -0.029 0.000 1.057 336 I CB 2.272 40.254 38.000 -0.030 0.000 1.240 336 I HN 0.453 nan 8.210 nan 0.000 0.423 337 I N 7.437 127.971 120.570 -0.059 0.000 2.347 337 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 337 I C -2.217 173.845 176.117 -0.091 0.000 1.058 337 I CA -1.840 59.420 61.300 -0.067 0.000 1.202 337 I CB 0.703 38.655 38.000 -0.080 0.000 1.386 337 I HN 0.140 nan 8.210 nan 0.000 0.475 338 P HA -0.029 nan 4.420 nan 0.000 0.264 338 P C 0.213 177.412 177.300 -0.169 0.000 1.183 338 P CA 0.100 63.095 63.100 -0.175 0.000 0.763 338 P CB 0.809 32.309 31.700 -0.334 0.000 0.807 339 D N 5.105 125.478 120.400 -0.044 0.000 2.269 339 D HA -0.314 4.326 4.640 -0.000 0.000 0.191 339 D C 1.629 177.981 176.300 0.087 0.000 1.007 339 D CA 1.741 55.768 54.000 0.045 0.000 0.855 339 D CB -1.794 39.087 40.800 0.135 0.000 0.979 339 D HN 0.494 nan 8.370 nan 0.000 0.452 340 F N 0.513 120.539 119.950 0.127 0.000 2.323 340 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 340 F C 1.946 177.774 175.800 0.046 0.000 1.060 340 F CA 0.967 59.033 58.000 0.110 0.000 1.398 340 F CB -0.601 38.485 39.000 0.144 0.000 1.075 340 F HN 0.134 nan 8.300 nan 0.000 0.540 341 L N -0.536 120.610 121.223 -0.129 0.000 2.269 341 L HA 0.118 4.458 4.340 -0.000 0.000 0.200 341 L C 2.433 179.306 176.870 0.005 0.000 1.069 341 L CA 1.328 56.136 54.840 -0.053 0.000 0.804 341 L CB -1.024 40.926 42.059 -0.182 0.000 0.987 341 L HN 0.320 nan 8.230 nan 0.000 0.468 342 C N 1.892 121.175 119.300 -0.028 0.000 2.388 342 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 342 C C 2.177 177.175 174.990 0.013 0.000 1.210 342 C CA 1.488 60.498 59.018 -0.014 0.000 1.743 342 C CB -1.348 26.373 27.740 -0.032 0.000 2.047 342 C HN 0.882 nan 8.230 nan 0.000 0.458 343 N N 0.532 119.255 118.700 0.037 0.000 2.327 343 N HA 0.282 5.022 4.740 -0.000 0.000 0.231 343 N C 0.250 175.792 175.510 0.054 0.000 1.130 343 N CA 0.782 53.855 53.050 0.038 0.000 0.845 343 N CB -0.238 38.274 38.487 0.041 0.000 1.073 343 N HN 0.440 nan 8.380 nan 0.000 0.496 344 A N -0.842 122.018 122.820 0.067 0.000 2.370 344 A HA 0.449 4.769 4.320 -0.000 0.000 0.238 344 A C 1.847 179.457 177.584 0.043 0.000 1.289 344 A CA 0.033 52.113 52.037 0.071 0.000 0.885 344 A CB -0.664 18.399 19.000 0.105 0.000 0.961 344 A HN 0.418 nan 8.150 nan 0.000 0.499 345 G N 0.113 108.935 108.800 0.037 0.000 2.421 345 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 345 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 345 G C 1.413 176.315 174.900 0.005 0.000 1.143 345 G CA 1.044 46.164 45.100 0.033 0.000 0.784 345 G HN 0.572 nan 8.290 nan 0.000 0.541 346 G N 1.066 109.868 108.800 0.004 0.000 2.587 346 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 346 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 346 G C 1.801 176.698 174.900 -0.004 0.000 1.240 346 G CA 1.933 47.030 45.100 -0.005 0.000 0.794 346 G HN 0.359 nan 8.290 nan 0.000 0.580 347 V N 0.826 120.742 119.914 0.005 0.000 2.469 347 V HA -0.173 3.947 4.120 -0.000 0.000 0.251 347 V C 3.023 179.133 176.094 0.027 0.000 1.064 347 V CA 2.297 64.608 62.300 0.019 0.000 1.066 347 V CB -1.247 30.592 31.823 0.027 0.000 0.667 347 V HN 0.394 nan 8.190 nan 0.000 0.461 348 T N -0.018 114.511 114.554 -0.042 0.000 2.777 348 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 348 T C 1.976 176.438 174.700 -0.396 0.000 1.040 348 T CA 1.508 63.499 62.100 -0.182 0.000 1.141 348 T CB -0.165 68.583 68.868 -0.200 0.000 0.868 348 T HN 0.303 nan 8.240 nan 0.000 0.444 349 V N 2.025 121.814 119.914 -0.208 0.000 2.453 349 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 349 V C 2.792 178.921 176.094 0.059 0.000 1.048 349 V CA 1.880 64.145 62.300 -0.060 0.000 1.049 349 V CB -0.595 31.268 31.823 0.066 0.000 0.672 349 V HN 0.647 nan 8.190 nan 0.000 0.457 350 S N -0.519 115.212 115.700 0.052 0.000 2.447 350 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 350 S C 1.987 176.717 174.600 0.217 0.000 1.006 350 S CA 1.564 59.822 58.200 0.096 0.000 0.957 350 S CB -0.550 62.676 63.200 0.043 0.000 0.773 350 S HN 0.720 nan 8.310 nan 0.000 0.507 351 Y N 1.356 121.748 120.300 0.154 0.000 2.243 351 Y HA 0.129 4.679 4.550 -0.000 0.000 0.293 351 Y C 1.652 177.838 175.900 0.476 0.000 1.124 351 Y CA 0.855 59.158 58.100 0.339 0.000 1.159 351 Y CB -0.730 37.835 38.460 0.175 0.000 1.008 351 Y HN 0.214 nan 8.280 nan 0.000 0.527 352 F N 1.614 121.524 119.950 -0.066 0.000 2.120 352 F HA -0.200 4.327 4.527 0.000 0.000 0.300 352 F C 2.617 178.201 175.800 -0.360 0.000 1.095 352 F CA 1.616 59.477 58.000 -0.231 0.000 1.249 352 F CB -1.300 37.667 39.000 -0.054 0.000 0.995 352 F HN 0.306 nan 8.300 nan 0.000 0.480 353 E N -0.752 119.471 120.200 0.037 0.000 2.038 353 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 353 E C 2.297 178.885 176.600 -0.020 0.000 1.000 353 E CA 1.686 58.059 56.400 -0.046 0.000 0.803 353 E CB -0.595 29.126 29.700 0.035 0.000 0.750 353 E HN 0.406 nan 8.360 nan 0.000 0.448 354 W N 1.057 122.304 121.300 -0.087 0.000 2.317 354 W HA -0.290 4.370 4.660 0.000 0.000 0.318 354 W C 2.013 178.467 176.519 -0.109 0.000 1.227 354 W CA 2.138 59.457 57.345 -0.044 0.000 1.269 354 W CB -0.722 28.800 29.460 0.103 0.000 1.155 354 W HN -0.036 nan 8.180 nan 0.000 0.484 355 V N 0.955 120.766 119.914 -0.172 0.000 2.255 355 V HA -0.402 3.718 4.120 -0.000 0.000 0.247 355 V C 2.414 178.276 176.094 -0.386 0.000 1.051 355 V CA 2.576 64.644 62.300 -0.388 0.000 1.018 355 V CB -1.347 30.376 31.823 -0.167 0.000 0.641 355 V HN 0.296 nan 8.190 nan 0.000 0.445 356 Q N -0.049 119.453 119.800 -0.496 0.000 2.112 356 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 356 Q C 2.123 177.727 176.000 -0.660 0.000 0.987 356 Q CA 2.289 57.649 55.803 -0.739 0.000 0.858 356 Q CB -0.371 27.720 28.738 -1.079 0.000 0.905 356 Q HN 0.762 nan 8.270 nan 0.000 0.420 357 N N 0.484 118.952 118.700 -0.385 0.000 2.084 357 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 357 N C 2.029 177.421 175.510 -0.197 0.000 1.030 357 N CA 1.315 54.278 53.050 -0.145 0.000 0.849 357 N CB -0.306 38.201 38.487 0.034 0.000 1.012 357 N HN 0.363 nan 8.380 nan 0.000 0.423 358 I N -0.357 120.005 120.570 -0.346 0.000 2.614 358 I HA -0.093 4.077 4.170 -0.000 0.000 0.258 358 I C 1.726 177.720 176.117 -0.205 0.000 1.189 358 I CA 1.231 62.339 61.300 -0.321 0.000 1.462 358 I CB -0.573 37.110 38.000 -0.527 0.000 1.092 358 I HN 0.121 nan 8.210 nan 0.000 0.442 359 T N -2.642 111.785 114.554 -0.213 0.000 3.023 359 T HA 0.442 4.792 4.350 -0.000 0.000 0.249 359 T C 1.665 176.311 174.700 -0.090 0.000 1.050 359 T CA 0.550 62.572 62.100 -0.130 0.000 1.088 359 T CB 0.490 69.294 68.868 -0.106 0.000 0.946 359 T HN 0.613 nan 8.240 nan 0.000 0.480 360 G N 1.463 110.189 108.800 -0.123 0.000 2.195 360 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 360 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 360 G C -0.242 174.688 174.900 0.049 0.000 0.984 360 G CA 0.076 45.176 45.100 -0.000 0.000 0.633 360 G HN 0.784 nan 8.290 nan 0.000 0.525 361 D N 0.227 120.570 120.400 -0.095 0.000 2.280 361 D HA 0.584 5.224 4.640 -0.000 0.000 0.236 361 D C -0.368 175.825 176.300 -0.178 0.000 1.082 361 D CA -0.606 53.407 54.000 0.021 0.000 0.834 361 D CB 0.366 41.221 40.800 0.091 0.000 1.100 361 D HN 0.163 nan 8.370 nan 0.000 0.486 362 Y N 2.469 122.804 120.300 0.058 0.000 2.361 362 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 362 Y C 0.026 176.027 175.900 0.168 0.000 1.101 362 Y CA -0.778 57.298 58.100 -0.041 0.000 1.137 362 Y CB 0.880 39.309 38.460 -0.052 0.000 1.207 362 Y HN 0.287 nan 8.280 nan 0.000 0.463 363 W N 0.710 122.039 121.300 0.048 0.000 2.485 363 W HA 0.546 5.206 4.660 0.000 0.000 0.364 363 W C 0.191 176.729 176.519 0.032 0.000 1.171 363 W CA -1.549 55.798 57.345 0.003 0.000 1.304 363 W CB 0.043 29.455 29.460 -0.079 0.000 1.335 363 W HN 0.494 nan 8.180 nan 0.000 0.643 364 T N -1.796 112.918 114.554 0.266 0.000 2.816 364 T HA 0.280 4.630 4.350 -0.000 0.000 0.282 364 T C 1.041 175.834 174.700 0.156 0.000 0.993 364 T CA -0.045 62.150 62.100 0.158 0.000 0.994 364 T CB 1.051 69.984 68.868 0.109 0.000 1.025 364 T HN 0.398 nan 8.240 nan 0.000 0.529 365 V N -0.621 119.359 119.914 0.111 0.000 2.515 365 V HA -0.019 4.101 4.120 -0.000 0.000 0.250 365 V C 2.231 178.393 176.094 0.113 0.000 1.058 365 V CA 1.509 63.874 62.300 0.108 0.000 1.064 365 V CB -1.434 30.436 31.823 0.078 0.000 0.675 365 V HN 0.872 nan 8.190 nan 0.000 0.461 366 E N 1.205 121.460 120.200 0.092 0.000 2.106 366 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 366 E C 2.139 178.782 176.600 0.072 0.000 0.984 366 E CA 1.620 58.066 56.400 0.076 0.000 0.806 366 E CB -0.365 29.367 29.700 0.052 0.000 0.750 366 E HN 0.780 nan 8.360 nan 0.000 0.458 367 E N 0.220 120.466 120.200 0.076 0.000 2.107 367 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 367 E C 1.909 178.549 176.600 0.067 0.000 0.982 367 E CA 1.397 57.812 56.400 0.024 0.000 0.809 367 E CB -0.083 29.608 29.700 -0.015 0.000 0.756 367 E HN 0.174 nan 8.360 nan 0.000 0.459 368 T N 1.347 116.021 114.554 0.200 0.000 2.746 368 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 368 T C 1.767 176.619 174.700 0.253 0.000 1.039 368 T CA 0.999 63.241 62.100 0.236 0.000 1.142 368 T CB -0.127 68.892 68.868 0.252 0.000 0.866 368 T HN 0.137 nan 8.240 nan 0.000 0.444 369 R N 1.212 121.845 120.500 0.221 0.000 2.148 369 R HA 0.162 4.502 4.340 -0.000 0.000 0.227 369 R C 2.767 179.177 176.300 0.184 0.000 1.103 369 R CA 0.970 57.222 56.100 0.253 0.000 0.983 369 R CB -0.528 29.902 30.300 0.217 0.000 0.874 369 R HN 0.380 nan 8.270 nan 0.000 0.451 370 A N 2.471 125.354 122.820 0.105 0.000 1.841 370 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 370 A C 1.987 179.600 177.584 0.050 0.000 1.199 370 A CA 1.397 53.455 52.037 0.035 0.000 0.621 370 A CB -0.364 18.629 19.000 -0.011 0.000 0.835 370 A HN 0.186 nan 8.150 nan 0.000 0.445 371 K N -0.835 119.606 120.400 0.068 0.000 2.211 371 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 371 K C 1.844 178.733 176.600 0.482 0.000 1.047 371 K CA 1.379 57.772 56.287 0.175 0.000 0.935 371 K CB -0.379 32.044 32.500 -0.127 0.000 0.728 371 K HN 0.437 nan 8.250 nan 0.000 0.452 372 L N 1.549 123.071 121.223 0.498 0.000 2.095 372 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 372 L C 2.073 179.004 176.870 0.102 0.000 1.080 372 L CA 1.732 56.822 54.840 0.416 0.000 0.759 372 L CB -0.426 41.913 42.059 0.468 0.000 0.914 372 L HN 0.088 nan 8.230 nan 0.000 0.439 373 D N 0.044 120.332 120.400 -0.187 0.000 2.087 373 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 373 D C 2.023 178.182 176.300 -0.236 0.000 0.993 373 D CA 1.790 55.374 54.000 -0.693 0.000 0.828 373 D CB -0.032 40.381 40.800 -0.644 0.000 0.968 373 D HN 0.333 nan 8.370 nan 0.000 0.448 374 K N -0.030 120.330 120.400 -0.066 0.000 2.034 374 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 374 K C 2.354 179.002 176.600 0.079 0.000 1.051 374 K CA 1.247 57.550 56.287 0.026 0.000 0.931 374 K CB -0.046 32.487 32.500 0.055 0.000 0.715 374 K HN 0.087 nan 8.250 nan 0.000 0.446 375 K N 0.203 120.677 120.400 0.123 0.000 2.009 375 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 375 K C 2.139 178.807 176.600 0.113 0.000 1.049 375 K CA 1.312 57.679 56.287 0.133 0.000 0.929 375 K CB -0.178 32.416 32.500 0.156 0.000 0.714 375 K HN 0.154 nan 8.250 nan 0.000 0.440 376 M N 0.564 120.231 119.600 0.110 0.000 2.117 376 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 376 M C 2.217 178.610 176.300 0.154 0.000 1.065 376 M CA 1.571 56.952 55.300 0.134 0.000 1.114 376 M CB -1.490 31.229 32.600 0.197 0.000 1.361 376 M HN 0.118 nan 8.290 nan 0.000 0.408 377 T N 0.648 115.284 114.554 0.137 0.000 2.569 377 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 377 T C 1.958 176.870 174.700 0.353 0.000 1.074 377 T CA 1.519 63.762 62.100 0.237 0.000 1.176 377 T CB -0.261 68.734 68.868 0.210 0.000 0.863 377 T HN 0.258 nan 8.240 nan 0.000 0.410 378 K N 1.253 121.816 120.400 0.272 0.000 2.049 378 K HA -0.253 4.067 4.320 -0.000 0.000 0.219 378 K C 2.480 179.214 176.600 0.223 0.000 1.056 378 K CA 2.065 58.502 56.287 0.250 0.000 0.946 378 K CB -0.780 31.810 32.500 0.151 0.000 0.723 378 K HN 0.319 nan 8.250 nan 0.000 0.453 379 A N 0.867 123.783 122.820 0.160 0.000 1.892 379 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 379 A C 2.096 179.724 177.584 0.073 0.000 1.188 379 A CA 1.850 53.954 52.037 0.111 0.000 0.631 379 A CB -0.916 18.144 19.000 0.100 0.000 0.822 379 A HN 0.544 nan 8.150 nan 0.000 0.447 380 F N -0.705 119.228 119.950 -0.028 0.000 2.069 380 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 380 F C 1.978 177.671 175.800 -0.178 0.000 1.113 380 F CA 1.684 59.573 58.000 -0.186 0.000 1.214 380 F CB -0.872 37.913 39.000 -0.360 0.000 0.978 380 F HN 0.401 nan 8.300 nan 0.000 0.474 381 W N 0.996 122.118 121.300 -0.297 0.000 2.332 381 W HA -0.199 4.461 4.660 0.000 0.000 0.321 381 W C 2.458 178.875 176.519 -0.171 0.000 1.219 381 W CA 1.316 58.492 57.345 -0.281 0.000 1.277 381 W CB -0.967 28.474 29.460 -0.032 0.000 1.161 381 W HN -0.032 nan 8.180 nan 0.000 0.476 382 D N -0.074 120.411 120.400 0.140 0.000 2.218 382 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 382 D C 2.009 178.310 176.300 0.001 0.000 1.007 382 D CA 1.926 55.970 54.000 0.072 0.000 0.879 382 D CB -0.665 40.174 40.800 0.064 0.000 0.918 382 D HN 0.021 nan 8.370 nan 0.000 0.449 383 V N -0.461 119.397 119.914 -0.094 0.000 2.535 383 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 383 V C 1.862 177.869 176.094 -0.144 0.000 1.045 383 V CA 0.760 62.984 62.300 -0.126 0.000 1.058 383 V CB -0.491 31.234 31.823 -0.164 0.000 0.689 383 V HN 0.156 nan 8.190 nan 0.000 0.461 384 Y N 2.487 122.542 120.300 -0.409 0.000 2.036 384 Y HA -0.266 4.284 4.550 -0.000 0.000 0.273 384 Y C 2.590 178.565 175.900 0.125 0.000 1.135 384 Y CA 2.116 60.041 58.100 -0.291 0.000 1.106 384 Y CB -0.656 37.417 38.460 -0.644 0.000 0.976 384 Y HN 0.276 nan 8.280 nan 0.000 0.483 385 N N -0.541 118.213 118.700 0.090 0.000 2.133 385 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 385 N C 1.760 177.243 175.510 -0.044 0.000 1.012 385 N CA 2.133 55.204 53.050 0.035 0.000 0.871 385 N CB -1.015 37.544 38.487 0.119 0.000 1.011 385 N HN 0.429 nan 8.380 nan 0.000 0.435 386 T N -0.081 114.460 114.554 -0.022 0.000 2.746 386 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 386 T C 1.670 176.327 174.700 -0.071 0.000 1.039 386 T CA 1.701 63.778 62.100 -0.038 0.000 1.142 386 T CB -0.352 68.502 68.868 -0.023 0.000 0.866 386 T HN 0.706 nan 8.240 nan 0.000 0.444 387 H N 0.365 119.303 119.070 -0.221 0.000 2.502 387 H HA 0.287 4.843 4.556 -0.000 0.000 0.283 387 H C 2.240 177.428 175.328 -0.233 0.000 1.015 387 H CA 0.906 56.803 56.048 -0.251 0.000 1.298 387 H CB 0.067 29.653 29.762 -0.293 0.000 1.411 387 H HN 0.142 nan 8.280 nan 0.000 0.556 388 K N 0.371 120.295 120.400 -0.794 0.000 1.967 388 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 388 K C 2.218 178.620 176.600 -0.330 0.000 1.044 388 K CA 1.476 57.354 56.287 -0.682 0.000 0.942 388 K CB -0.048 32.180 32.500 -0.454 0.000 0.726 388 K HN 0.225 nan 8.250 nan 0.000 0.440 389 E N 1.322 121.401 120.200 -0.202 0.000 2.068 389 E HA -0.224 4.126 4.350 -0.000 0.000 0.207 389 E C 1.540 178.079 176.600 -0.102 0.000 1.032 389 E CA 2.009 58.339 56.400 -0.116 0.000 0.839 389 E CB 0.045 29.704 29.700 -0.069 0.000 0.758 389 E HN 0.146 nan 8.360 nan 0.000 0.457 390 K N -0.294 120.042 120.400 -0.106 0.000 2.432 390 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 390 K C 0.171 176.716 176.600 -0.091 0.000 1.038 390 K CA 0.583 56.824 56.287 -0.076 0.000 0.986 390 K CB -0.147 32.312 32.500 -0.069 0.000 0.782 390 K HN 0.152 nan 8.250 nan 0.000 0.485 391 N N 1.025 119.637 118.700 -0.148 0.000 2.621 391 N HA -0.159 4.581 4.740 -0.000 0.000 0.269 391 N C -1.155 174.311 175.510 -0.073 0.000 1.154 391 N CA 0.715 53.707 53.050 -0.097 0.000 0.696 391 N CB -1.196 37.276 38.487 -0.025 0.000 0.878 391 N HN 0.384 nan 8.380 nan 0.000 0.550 392 I N -2.921 117.537 120.570 -0.187 0.000 3.334 392 I HA 0.433 4.603 4.170 -0.000 0.000 0.316 392 I C 0.019 175.791 176.117 -0.575 0.000 1.251 392 I CA -1.354 59.717 61.300 -0.383 0.000 0.929 392 I CB 1.418 39.106 38.000 -0.520 0.000 1.317 392 I HN 0.239 nan 8.210 nan 0.000 0.479 393 N N 1.535 119.780 118.700 -0.758 0.000 2.503 393 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 393 N C 0.546 175.837 175.510 -0.365 0.000 1.214 393 N CA -0.652 51.991 53.050 -0.678 0.000 0.959 393 N CB 1.242 39.387 38.487 -0.570 0.000 1.142 393 N HN 0.657 nan 8.380 nan 0.000 0.455 394 M N 0.728 120.103 119.600 -0.374 0.000 2.143 394 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 394 M C 2.164 178.324 176.300 -0.234 0.000 1.071 394 M CA 1.669 56.772 55.300 -0.328 0.000 1.088 394 M CB -1.050 31.366 32.600 -0.307 0.000 1.360 394 M HN 0.719 nan 8.290 nan 0.000 0.404 395 R N 0.328 120.709 120.500 -0.197 0.000 2.070 395 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 395 R C 1.775 178.067 176.300 -0.013 0.000 1.137 395 R CA 1.760 57.794 56.100 -0.109 0.000 0.945 395 R CB -0.075 30.201 30.300 -0.039 0.000 0.845 395 R HN 0.281 nan 8.270 nan 0.000 0.430 396 D N 0.072 120.407 120.400 -0.108 0.000 2.117 396 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 396 D C 1.690 177.939 176.300 -0.086 0.000 0.987 396 D CA 1.473 55.395 54.000 -0.131 0.000 0.829 396 D CB -0.200 40.372 40.800 -0.379 0.000 0.961 396 D HN 0.388 nan 8.370 nan 0.000 0.460 397 A N 1.215 123.955 122.820 -0.132 0.000 1.877 397 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 397 A C 2.364 179.930 177.584 -0.031 0.000 1.186 397 A CA 2.343 54.328 52.037 -0.086 0.000 0.620 397 A CB -0.846 18.099 19.000 -0.091 0.000 0.822 397 A HN 0.229 nan 8.150 nan 0.000 0.443 398 A N -1.421 121.360 122.820 -0.063 0.000 1.892 398 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 398 A C 2.138 179.803 177.584 0.136 0.000 1.188 398 A CA 1.900 53.907 52.037 -0.051 0.000 0.631 398 A CB -0.951 17.831 19.000 -0.365 0.000 0.822 398 A HN 0.603 nan 8.150 nan 0.000 0.447 399 Y N -0.339 119.997 120.300 0.060 0.000 2.145 399 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 399 Y C 2.697 178.530 175.900 -0.111 0.000 1.145 399 Y CA 1.685 59.760 58.100 -0.043 0.000 1.148 399 Y CB -0.448 37.914 38.460 -0.163 0.000 0.981 399 Y HN 0.099 nan 8.280 nan 0.000 0.507 400 V N -0.920 119.049 119.914 0.093 0.000 2.233 400 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 400 V C 2.251 178.366 176.094 0.035 0.000 1.050 400 V CA 1.980 64.301 62.300 0.036 0.000 1.010 400 V CB -1.000 30.834 31.823 0.020 0.000 0.637 400 V HN 0.264 nan 8.190 nan 0.000 0.444 401 V N 0.386 120.324 119.914 0.041 0.000 2.282 401 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 401 V C 2.635 178.773 176.094 0.072 0.000 1.057 401 V CA 2.233 64.563 62.300 0.051 0.000 1.032 401 V CB -1.497 30.353 31.823 0.045 0.000 0.645 401 V HN 0.574 nan 8.190 nan 0.000 0.447 402 A N 0.039 122.911 122.820 0.085 0.000 1.835 402 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 402 A C 2.384 180.040 177.584 0.120 0.000 1.199 402 A CA 2.161 54.266 52.037 0.114 0.000 0.615 402 A CB -0.990 18.068 19.000 0.097 0.000 0.838 402 A HN 0.312 nan 8.150 nan 0.000 0.444 403 V N 1.323 121.251 119.914 0.023 0.000 2.546 403 V HA -0.297 3.823 4.120 -0.000 0.000 0.254 403 V C 2.857 179.011 176.094 0.099 0.000 1.076 403 V CA 2.404 64.704 62.300 0.001 0.000 1.087 403 V CB -1.087 30.624 31.823 -0.187 0.000 0.674 403 V HN 0.752 nan 8.190 nan 0.000 0.470 404 S N 0.550 116.310 115.700 0.100 0.000 2.345 404 S HA -0.212 4.258 4.470 -0.000 0.000 0.220 404 S C 1.985 176.678 174.600 0.155 0.000 1.031 404 S CA 1.226 59.518 58.200 0.153 0.000 0.996 404 S CB -0.491 62.773 63.200 0.106 0.000 0.882 404 S HN 0.571 nan 8.310 nan 0.000 0.445 405 R N 0.885 121.451 120.500 0.109 0.000 2.103 405 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 405 R C 2.327 178.680 176.300 0.088 0.000 1.142 405 R CA 1.614 57.761 56.100 0.079 0.000 0.960 405 R CB -1.068 29.274 30.300 0.071 0.000 0.858 405 R HN 0.340 nan 8.270 nan 0.000 0.439 406 V N 0.196 120.201 119.914 0.152 0.000 2.427 406 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 406 V C 2.025 178.225 176.094 0.177 0.000 1.051 406 V CA 1.593 63.998 62.300 0.175 0.000 1.048 406 V CB -0.719 31.285 31.823 0.302 0.000 0.666 406 V HN 0.274 nan 8.190 nan 0.000 0.456 407 Y N 1.353 121.683 120.300 0.050 0.000 2.145 407 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 407 Y C 2.635 178.516 175.900 -0.032 0.000 1.145 407 Y CA 2.105 60.214 58.100 0.014 0.000 1.148 407 Y CB -0.638 37.830 38.460 0.014 0.000 0.981 407 Y HN 0.260 nan 8.280 nan 0.000 0.507 408 Q N 0.513 120.262 119.800 -0.086 0.000 2.030 408 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 408 Q C 2.465 178.339 176.000 -0.211 0.000 0.986 408 Q CA 2.368 58.039 55.803 -0.219 0.000 0.843 408 Q CB -0.953 27.722 28.738 -0.106 0.000 0.904 408 Q HN 0.513 nan 8.270 nan 0.000 0.420 409 A N 0.073 122.804 122.820 -0.149 0.000 1.917 409 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 409 A C 2.102 179.480 177.584 -0.343 0.000 1.182 409 A CA 2.192 54.105 52.037 -0.206 0.000 0.633 409 A CB -0.697 18.209 19.000 -0.157 0.000 0.819 409 A HN 0.550 nan 8.150 nan 0.000 0.448 410 M N -1.113 118.300 119.600 -0.311 0.000 2.374 410 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 410 M C 2.092 178.194 176.300 -0.330 0.000 1.067 410 M CA 1.324 56.377 55.300 -0.410 0.000 1.103 410 M CB -0.218 32.270 32.600 -0.188 0.000 1.402 410 M HN 0.302 nan 8.290 nan 0.000 0.444 411 K N 0.655 120.879 120.400 -0.292 0.000 1.991 411 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 411 K C 1.448 177.915 176.600 -0.221 0.000 1.045 411 K CA 1.322 57.451 56.287 -0.264 0.000 0.937 411 K CB -0.075 32.205 32.500 -0.367 0.000 0.720 411 K HN 0.198 nan 8.250 nan 0.000 0.438 412 D N 0.490 120.755 120.400 -0.226 0.000 2.228 412 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 412 D C 1.849 178.034 176.300 -0.193 0.000 0.988 412 D CA 1.106 54.997 54.000 -0.181 0.000 0.864 412 D CB 0.001 40.704 40.800 -0.162 0.000 0.928 412 D HN 0.196 nan 8.370 nan 0.000 0.469 413 R N -0.704 119.615 120.500 -0.302 0.000 2.127 413 R HA 0.138 4.478 4.340 -0.000 0.000 0.217 413 R C 1.398 177.601 176.300 -0.162 0.000 1.074 413 R CA 0.786 56.687 56.100 -0.332 0.000 0.991 413 R CB 0.270 30.071 30.300 -0.831 0.000 0.895 413 R HN 0.159 nan 8.270 nan 0.000 0.450 414 G N -0.305 108.413 108.800 -0.137 0.000 2.140 414 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 414 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 414 G C 0.167 175.137 174.900 0.118 0.000 1.013 414 G CA -0.060 45.033 45.100 -0.010 0.000 0.705 414 G HN 0.247 nan 8.290 nan 0.000 0.508 415 W N 0.253 121.454 121.300 -0.166 0.000 2.418 415 W HA 0.348 5.008 4.660 0.000 0.000 0.292 415 W C 1.852 178.214 176.519 -0.261 0.000 1.213 415 W CA 1.211 58.408 57.345 -0.246 0.000 1.283 415 W CB -0.159 29.027 29.460 -0.456 0.000 1.119 415 W HN 0.621 nan 8.180 nan 0.000 0.542 416 I N -2.476 118.085 120.570 -0.015 0.000 2.785 416 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 416 I C 0.641 176.753 176.117 -0.008 0.000 1.069 416 I CA -0.989 60.297 61.300 -0.024 0.000 1.045 416 I CB 2.258 40.239 38.000 -0.032 0.000 1.236 416 I HN -0.456 nan 8.210 nan 0.000 0.429 417 K N 2.137 122.543 120.400 0.010 0.000 2.361 417 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 417 K C -0.029 176.567 176.600 -0.007 0.000 1.039 417 K CA 0.709 56.996 56.287 -0.000 0.000 1.001 417 K CB 0.133 32.639 32.500 0.011 0.000 0.795 417 K HN 0.715 nan 8.250 nan 0.000 0.495 418 K N 0.000 120.412 120.400 0.020 0.000 2.780 418 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 418 K CA 0.000 56.309 56.287 0.036 0.000 0.838 418 K CB 0.000 32.526 32.500 0.044 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543