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 1d4c_1_C DATA FIRST_RESID 3 DATA SEQUENCE EVLADFHGEM GGCDSCHVSD KGGVTNDNLT HENGQCVSCH GDLKELAAAA DATA SEQUENCE PKDKVSPHKS HLIGEIACTS CHKGHEKSVA YCDACHSFGF DMPFGGKWER DATA SEQUENCE KFVPVDADKA AQDKAIAAGV KETTDVVIIG SGGAGLAAAV SARDAGAKVI DATA SEQUENCE LLEKEPIPGG NTKLAAGGMN AAETKPQAKL GIEDKKQIMI DDTMKGGRNI DATA SEQUENCE NDPELVKVLA NNSSDSIDWL TSMGADMTDV GRMGGASVNR SHRPTGGAGV DATA SEQUENCE GAHVAQVLWD NAVKRGTDIR LNSRVVRILE DASGKVTGVL VKGEYTGYYV DATA SEQUENCE IKADAVVIAA GGFAKNNERV SKYDPKLKGF KATNHPGATG DGLDVALQAG DATA SEQUENCE AATRDLEYIQ AHPTYSPAGG VMITEAVRGN GAIVVNREGN RFMNEITTRD DATA SEQUENCE KASAAILQQK GESAYLVFDD SIRKSLKAIE GYVHLNIVKE GKTIEELAKQ DATA SEQUENCE IDVPAAELAK TVTAYNGFVK SGKDAQFERP DLPRELVVAP FYALEIAPAV DATA SEQUENCE HHTMGGLVID TKAEVKSEKT GKPITGLYAA GEVTGGVHGA NRLGGNAISD DATA SEQUENCE IVTYGRIAGA SAAKFAKD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.640 176.600 0.066 0.000 1.382 3 E CA 0.000 56.455 56.400 0.092 0.000 0.976 3 E CB 0.000 29.737 29.700 0.062 0.000 0.812 4 V N 0.125 119.993 119.914 -0.077 0.000 3.170 4 V HA 0.600 4.721 4.120 0.000 0.000 0.309 4 V C 1.746 177.390 176.094 -0.750 0.000 1.071 4 V CA -0.139 61.985 62.300 -0.293 0.000 1.063 4 V CB 1.169 32.919 31.823 -0.122 0.000 1.123 4 V HN 1.009 nan 8.190 nan 0.000 0.464 5 L N 2.005 122.700 121.223 -0.881 0.000 2.013 5 L HA -0.132 4.208 4.340 0.000 0.000 0.212 5 L C 2.526 179.269 176.870 -0.211 0.000 1.073 5 L CA 3.006 57.422 54.840 -0.706 0.000 0.753 5 L CB -1.288 40.632 42.059 -0.233 0.000 0.890 5 L HN 1.014 nan 8.230 nan 0.000 0.432 6 A N -0.717 121.927 122.820 -0.293 0.000 2.067 6 A HA -0.185 4.135 4.320 0.000 0.000 0.219 6 A C 1.749 179.300 177.584 -0.055 0.000 1.158 6 A CA 1.549 53.440 52.037 -0.242 0.000 0.661 6 A CB -0.374 18.268 19.000 -0.597 0.000 0.801 6 A HN 0.508 nan 8.150 nan 0.000 0.452 7 D N -0.921 119.446 120.400 -0.056 0.000 2.110 7 D HA -0.078 4.563 4.640 0.000 0.000 0.202 7 D C 1.578 177.910 176.300 0.052 0.000 0.975 7 D CA 1.043 55.050 54.000 0.011 0.000 0.839 7 D CB -0.641 40.163 40.800 0.006 0.000 0.996 7 D HN 0.437 nan 8.370 nan 0.000 0.464 8 F N 1.380 121.250 119.950 -0.132 0.000 2.120 8 F HA -0.251 4.276 4.527 0.000 0.000 0.300 8 F C 1.976 177.730 175.800 -0.076 0.000 1.095 8 F CA 1.758 59.716 58.000 -0.071 0.000 1.249 8 F CB -0.266 38.695 39.000 -0.064 0.000 0.995 8 F HN 0.043 nan 8.300 nan 0.000 0.480 9 H N -0.990 118.029 119.070 -0.085 0.000 2.535 9 H HA 0.189 4.745 4.556 0.000 0.000 0.273 9 H C 2.368 177.623 175.328 -0.122 0.000 0.983 9 H CA 0.769 56.733 56.048 -0.140 0.000 1.238 9 H CB -0.657 29.078 29.762 -0.045 0.000 1.412 9 H HN 0.362 nan 8.280 nan 0.000 0.562 10 G N 0.371 109.184 108.800 0.022 0.000 2.464 10 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 10 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 10 G C 1.264 176.145 174.900 -0.032 0.000 1.138 10 G CA 0.056 45.162 45.100 0.010 0.000 0.793 10 G HN 0.394 nan 8.290 nan 0.000 0.539 11 E N -0.189 119.961 120.200 -0.083 0.000 2.463 11 E HA -0.069 4.281 4.350 0.000 0.000 0.201 11 E C 1.921 178.441 176.600 -0.133 0.000 1.045 11 E CA 0.739 57.070 56.400 -0.115 0.000 0.872 11 E CB -0.071 29.524 29.700 -0.176 0.000 0.797 11 E HN 0.563 nan 8.360 nan 0.000 0.538 12 M N -2.081 117.441 119.600 -0.130 0.000 2.817 12 M HA 0.193 4.673 4.480 0.000 0.000 0.228 12 M C 2.058 178.324 176.300 -0.056 0.000 1.644 12 M CA 0.885 56.118 55.300 -0.111 0.000 1.177 12 M CB 0.478 32.989 32.600 -0.148 0.000 1.302 12 M HN 0.045 nan 8.290 nan 0.000 0.565 13 G N -1.254 107.529 108.800 -0.029 0.000 2.759 13 G HA2 0.465 4.425 3.960 0.000 0.000 0.197 13 G HA3 0.465 4.425 3.960 0.000 0.000 0.197 13 G C 1.141 176.044 174.900 0.006 0.000 1.067 13 G CA 0.736 45.830 45.100 -0.009 0.000 0.742 13 G HN 0.599 nan 8.290 nan 0.000 0.651 14 G N -0.949 107.860 108.800 0.016 0.000 3.329 14 G HA2 -0.383 3.577 3.960 0.000 0.000 0.220 14 G HA3 -0.383 3.577 3.960 0.000 0.000 0.220 14 G C 1.233 176.166 174.900 0.054 0.000 1.358 14 G CA 1.031 46.150 45.100 0.032 0.000 0.856 14 G HN 0.861 nan 8.290 nan 0.000 0.551 15 C N -0.266 119.068 119.300 0.057 0.000 2.947 15 C HA 0.332 4.792 4.460 0.000 0.000 0.453 15 C C 2.096 177.148 174.990 0.104 0.000 1.467 15 C CA 1.340 60.419 59.018 0.102 0.000 2.442 15 C CB -0.291 27.514 27.740 0.107 0.000 2.794 15 C HN 0.634 nan 8.230 nan 0.000 0.543 16 D N 1.027 121.477 120.400 0.083 0.000 2.309 16 D HA -0.085 4.555 4.640 0.000 0.000 0.212 16 D C 1.824 178.164 176.300 0.066 0.000 0.968 16 D CA 0.962 55.018 54.000 0.093 0.000 0.882 16 D CB -0.471 40.370 40.800 0.069 0.000 0.918 16 D HN 0.335 nan 8.370 nan 0.000 0.503 17 S N -0.872 114.841 115.700 0.022 0.000 2.378 17 S HA -0.260 4.210 4.470 0.000 0.000 0.229 17 S C 1.785 176.351 174.600 -0.058 0.000 1.052 17 S CA 1.598 59.790 58.200 -0.014 0.000 1.084 17 S CB -0.368 62.825 63.200 -0.012 0.000 0.950 17 S HN 0.523 nan 8.310 nan 0.000 0.440 18 C N -0.486 118.747 119.300 -0.113 0.000 2.519 18 C HA 0.369 4.829 4.460 0.000 0.000 0.297 18 C C 1.101 176.048 174.990 -0.072 0.000 1.414 18 C CA -0.620 58.276 59.018 -0.204 0.000 1.893 18 C CB -0.962 26.515 27.740 -0.439 0.000 2.134 18 C HN 0.561 nan 8.230 nan 0.000 0.580 19 H N 0.430 119.573 119.070 0.121 0.000 2.603 19 H HA 0.169 4.726 4.556 0.000 0.000 0.370 19 H C 1.201 176.612 175.328 0.139 0.000 1.225 19 H CA 0.137 56.271 56.048 0.142 0.000 1.410 19 H CB 0.655 30.455 29.762 0.064 0.000 1.495 19 H HN -0.044 nan 8.280 nan 0.000 0.602 20 V N 1.115 121.089 119.914 0.100 0.000 2.358 20 V HA -0.151 3.969 4.120 0.000 0.000 0.246 20 V C 1.431 177.505 176.094 -0.033 0.000 1.047 20 V CA 1.925 64.104 62.300 -0.201 0.000 1.035 20 V CB -0.167 31.430 31.823 -0.378 0.000 0.658 20 V HN 0.740 nan 8.190 nan 0.000 0.452 21 S N 0.110 115.814 115.700 0.007 0.000 2.690 21 S HA 0.134 4.604 4.470 0.000 0.000 0.291 21 S C 0.792 175.424 174.600 0.054 0.000 1.138 21 S CA -0.121 58.085 58.200 0.010 0.000 1.013 21 S CB 1.456 64.642 63.200 -0.022 0.000 1.053 21 S HN 0.592 nan 8.310 nan 0.000 0.539 22 D N 0.526 120.949 120.400 0.037 0.000 2.340 22 D HA 0.062 4.702 4.640 0.000 0.000 0.220 22 D C 1.243 177.567 176.300 0.040 0.000 1.039 22 D CA 0.403 54.432 54.000 0.048 0.000 0.866 22 D CB -0.145 40.674 40.800 0.032 0.000 0.913 22 D HN 0.578 nan 8.370 nan 0.000 0.523 23 K N 0.822 121.233 120.400 0.018 0.000 2.404 23 K HA 0.427 4.747 4.320 0.000 0.000 0.194 23 K C 1.188 177.777 176.600 -0.017 0.000 1.023 23 K CA 0.556 56.842 56.287 -0.002 0.000 1.094 23 K CB -0.268 32.220 32.500 -0.020 0.000 0.841 23 K HN 0.562 nan 8.250 nan 0.000 0.523 24 G N -1.776 107.025 108.800 0.003 0.000 2.685 24 G HA2 0.437 4.397 3.960 0.000 0.000 0.387 24 G HA3 0.437 4.397 3.960 0.000 0.000 0.387 24 G C 0.542 175.241 174.900 -0.336 0.000 1.324 24 G CA -0.065 44.983 45.100 -0.086 0.000 0.878 24 G HN 2.014 nan 8.290 nan 0.000 0.527 25 G N -2.682 105.694 108.800 -0.707 0.000 3.069 25 G HA2 0.531 4.491 3.960 0.000 0.000 0.686 25 G HA3 0.531 4.491 3.960 0.000 0.000 0.686 25 G C -0.021 174.585 174.900 -0.491 0.000 1.161 25 G CA 0.593 45.410 45.100 -0.472 0.000 0.804 25 G HN 2.489 nan 8.290 nan 0.000 0.608 26 V N 0.539 120.305 119.914 -0.247 0.000 2.547 26 V HA 0.909 5.029 4.120 0.000 0.000 0.299 26 V C 1.120 177.195 176.094 -0.032 0.000 1.040 26 V CA 0.811 63.069 62.300 -0.071 0.000 0.913 26 V CB 1.761 33.568 31.823 -0.027 0.000 0.992 26 V HN 2.063 nan 8.190 nan 0.000 0.449 27 T N 1.500 116.051 114.554 -0.006 0.000 3.022 27 T HA 0.263 4.613 4.350 0.000 0.000 0.250 27 T C 0.444 175.142 174.700 -0.003 0.000 1.060 27 T CA 0.528 62.616 62.100 -0.019 0.000 1.013 27 T CB -0.939 67.907 68.868 -0.036 0.000 0.982 27 T HN 1.122 nan 8.240 nan 0.000 0.508 28 N N -0.887 117.833 118.700 0.033 0.000 2.484 28 N HA 0.234 4.974 4.740 0.000 0.000 0.269 28 N C -0.777 174.802 175.510 0.115 0.000 1.237 28 N CA -0.745 52.333 53.050 0.048 0.000 0.838 28 N CB 1.492 40.004 38.487 0.042 0.000 1.593 28 N HN -0.240 nan 8.380 nan 0.000 0.485 29 D N 0.383 120.874 120.400 0.151 0.000 2.348 29 D HA -0.069 4.571 4.640 0.000 0.000 0.216 29 D C 0.326 176.775 176.300 0.249 0.000 0.970 29 D CA 0.712 54.871 54.000 0.264 0.000 0.889 29 D CB -0.080 40.851 40.800 0.218 0.000 0.912 29 D HN 0.475 nan 8.370 nan 0.000 0.524 30 N N 0.709 119.509 118.700 0.167 0.000 2.461 30 N HA -0.040 4.700 4.740 0.000 0.000 0.188 30 N C 0.592 176.168 175.510 0.111 0.000 1.134 30 N CA -0.023 53.112 53.050 0.143 0.000 0.878 30 N CB 0.068 38.630 38.487 0.125 0.000 0.972 30 N HN 0.006 nan 8.380 nan 0.000 0.456 31 L N 0.894 122.174 121.223 0.094 0.000 3.829 31 L HA -0.274 4.066 4.340 0.000 0.000 0.440 31 L C 1.401 178.311 176.870 0.066 0.000 1.192 31 L CA 0.588 55.458 54.840 0.051 0.000 0.848 31 L CB -2.687 39.367 42.059 -0.009 0.000 1.744 31 L HN 0.176 nan 8.230 nan 0.000 0.920 32 T N -2.527 112.080 114.554 0.088 0.000 2.555 32 T HA -0.282 4.068 4.350 0.000 0.000 0.264 32 T C 1.602 176.356 174.700 0.089 0.000 1.083 32 T CA 1.652 63.803 62.100 0.086 0.000 1.179 32 T CB -0.279 68.645 68.868 0.093 0.000 0.863 32 T HN 0.677 nan 8.240 nan 0.000 0.412 33 H N 1.407 120.491 119.070 0.024 0.000 2.265 33 H HA -0.175 4.382 4.556 0.000 0.000 0.293 33 H C 2.372 177.701 175.328 0.002 0.000 1.089 33 H CA 2.401 58.459 56.048 0.018 0.000 1.244 33 H CB -0.175 29.607 29.762 0.032 0.000 1.355 33 H HN 0.368 nan 8.280 nan 0.000 0.485 34 E N 0.426 120.639 120.200 0.022 0.000 2.068 34 E HA -0.224 4.127 4.350 0.000 0.000 0.207 34 E C 2.094 178.625 176.600 -0.115 0.000 1.032 34 E CA 2.081 58.437 56.400 -0.073 0.000 0.839 34 E CB -0.345 29.330 29.700 -0.042 0.000 0.758 34 E HN 0.572 nan 8.360 nan 0.000 0.457 35 N N -0.671 117.991 118.700 -0.063 0.000 2.223 35 N HA -0.091 4.649 4.740 0.000 0.000 0.185 35 N C 1.703 177.171 175.510 -0.071 0.000 1.016 35 N CA 1.135 54.154 53.050 -0.052 0.000 0.863 35 N CB -0.271 38.209 38.487 -0.013 0.000 0.983 35 N HN 0.270 nan 8.380 nan 0.000 0.429 36 G N 0.337 109.075 108.800 -0.102 0.000 2.408 36 G HA2 -0.220 3.741 3.960 0.000 0.000 0.217 36 G HA3 -0.220 3.741 3.960 0.000 0.000 0.217 36 G C 1.426 176.240 174.900 -0.142 0.000 1.150 36 G CA 0.355 45.389 45.100 -0.110 0.000 0.776 36 G HN 0.180 nan 8.290 nan 0.000 0.542 37 Q N 0.195 119.863 119.800 -0.220 0.000 2.084 37 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 37 Q C 2.870 178.810 176.000 -0.100 0.000 0.978 37 Q CA 1.434 57.122 55.803 -0.192 0.000 0.844 37 Q CB -0.772 27.818 28.738 -0.248 0.000 0.898 37 Q HN 0.580 nan 8.270 nan 0.000 0.426 38 C N -0.244 119.013 119.300 -0.072 0.000 2.446 38 C HA -0.041 4.419 4.460 0.000 0.000 0.277 38 C C 2.877 177.896 174.990 0.049 0.000 1.275 38 C CA 0.242 59.274 59.018 0.023 0.000 1.727 38 C CB -1.133 26.597 27.740 -0.016 0.000 2.010 38 C HN 0.228 nan 8.230 nan 0.000 0.486 39 V N 1.010 120.917 119.914 -0.012 0.000 2.343 39 V HA -0.226 3.894 4.120 0.000 0.000 0.247 39 V C 2.599 178.681 176.094 -0.020 0.000 1.051 39 V CA 2.253 64.546 62.300 -0.012 0.000 1.036 39 V CB -0.991 30.816 31.823 -0.027 0.000 0.654 39 V HN 0.577 nan 8.190 nan 0.000 0.451 40 S N -0.790 114.884 115.700 -0.044 0.000 2.401 40 S HA -0.324 4.146 4.470 0.000 0.000 0.236 40 S C 1.945 176.498 174.600 -0.079 0.000 1.058 40 S CA 2.312 60.476 58.200 -0.059 0.000 1.151 40 S CB -0.541 62.614 63.200 -0.075 0.000 1.049 40 S HN 0.704 nan 8.310 nan 0.000 0.432 41 C N -0.287 118.940 119.300 -0.122 0.000 2.485 41 C HA 0.123 4.583 4.460 0.000 0.000 0.277 41 C C 1.921 176.716 174.990 -0.324 0.000 1.376 41 C CA 0.015 58.877 59.018 -0.260 0.000 1.759 41 C CB -1.077 26.431 27.740 -0.387 0.000 1.970 41 C HN 0.638 nan 8.230 nan 0.000 0.509 42 H N -0.415 118.625 119.070 -0.050 0.000 2.893 42 H HA 0.324 4.880 4.556 0.000 0.000 0.270 42 H C 1.209 176.490 175.328 -0.079 0.000 1.095 42 H CA 0.997 57.008 56.048 -0.061 0.000 1.186 42 H CB 0.505 30.220 29.762 -0.080 0.000 1.562 42 H HN 0.502 nan 8.280 nan 0.000 0.536 43 G N 2.366 111.183 108.800 0.029 0.000 2.662 43 G HA2 -0.179 3.782 3.960 0.000 0.000 0.686 43 G HA3 -0.179 3.782 3.960 0.000 0.000 0.686 43 G C -0.840 174.040 174.900 -0.034 0.000 1.271 43 G CA -0.307 44.786 45.100 -0.012 0.000 0.816 43 G HN 0.351 nan 8.290 nan 0.000 0.608 44 D N -0.537 119.836 120.400 -0.044 0.000 2.529 44 D HA 0.546 5.187 4.640 0.000 0.000 0.273 44 D C 1.971 178.221 176.300 -0.083 0.000 1.197 44 D CA -0.779 53.190 54.000 -0.053 0.000 1.070 44 D CB 0.347 41.127 40.800 -0.033 0.000 1.134 44 D HN 0.398 nan 8.370 nan 0.000 0.590 45 L N -0.709 120.469 121.223 -0.075 0.000 2.046 45 L HA -0.186 4.154 4.340 0.000 0.000 0.208 45 L C 2.794 179.634 176.870 -0.049 0.000 1.077 45 L CA 2.285 57.080 54.840 -0.076 0.000 0.747 45 L CB -0.836 41.205 42.059 -0.030 0.000 0.896 45 L HN 0.654 nan 8.230 nan 0.000 0.432 46 K N 0.189 120.568 120.400 -0.035 0.000 2.002 46 K HA -0.206 4.114 4.320 0.000 0.000 0.209 46 K C 1.789 178.371 176.600 -0.030 0.000 1.048 46 K CA 1.660 57.932 56.287 -0.024 0.000 0.930 46 K CB -0.913 31.577 32.500 -0.017 0.000 0.714 46 K HN 0.460 nan 8.250 nan 0.000 0.438 47 E N 0.344 120.523 120.200 -0.036 0.000 2.049 47 E HA -0.158 4.193 4.350 0.000 0.000 0.198 47 E C 2.236 178.807 176.600 -0.048 0.000 1.007 47 E CA 1.453 57.832 56.400 -0.036 0.000 0.809 47 E CB -0.307 29.373 29.700 -0.034 0.000 0.749 47 E HN 0.469 nan 8.360 nan 0.000 0.450 48 L N 0.457 121.627 121.223 -0.087 0.000 2.083 48 L HA -0.182 4.158 4.340 0.000 0.000 0.209 48 L C 2.582 179.428 176.870 -0.040 0.000 1.083 48 L CA 0.976 55.742 54.840 -0.123 0.000 0.752 48 L CB -0.395 41.447 42.059 -0.361 0.000 0.899 48 L HN 0.143 nan 8.230 nan 0.000 0.433 49 A N -0.191 122.620 122.820 -0.017 0.000 1.873 49 A HA -0.131 4.189 4.320 0.000 0.000 0.215 49 A C 2.527 180.112 177.584 0.000 0.000 1.186 49 A CA 1.441 53.493 52.037 0.024 0.000 0.616 49 A CB -0.726 18.285 19.000 0.017 0.000 0.823 49 A HN 0.386 nan 8.150 nan 0.000 0.442 50 A N -0.215 122.598 122.820 -0.011 0.000 1.997 50 A HA 0.138 4.458 4.320 0.000 0.000 0.221 50 A C 1.840 179.417 177.584 -0.012 0.000 1.172 50 A CA 1.799 53.828 52.037 -0.013 0.000 0.645 50 A CB -0.769 18.222 19.000 -0.015 0.000 0.813 50 A HN 1.240 nan 8.150 nan 0.000 0.454 51 A N -0.850 121.965 122.820 -0.009 0.000 3.258 51 A HA 0.661 4.981 4.320 0.000 0.000 0.275 51 A C 0.425 178.009 177.584 -0.000 0.000 1.452 51 A CA 0.420 52.454 52.037 -0.006 0.000 1.120 51 A CB -1.047 17.949 19.000 -0.006 0.000 1.107 51 A HN 1.069 nan 8.150 nan 0.000 0.651 52 A N 0.968 123.785 122.820 -0.005 0.000 2.374 52 A HA 0.800 5.121 4.320 0.000 0.000 0.317 52 A C -2.873 174.701 177.584 -0.017 0.000 1.094 52 A CA -1.898 50.134 52.037 -0.008 0.000 0.765 52 A CB 0.677 19.670 19.000 -0.013 0.000 1.268 52 A HN 0.250 nan 8.150 nan 0.000 0.438 53 P HA 0.039 nan 4.420 nan 0.000 0.259 53 P C 0.426 177.709 177.300 -0.029 0.000 1.211 53 P CA -0.063 63.026 63.100 -0.018 0.000 0.810 53 P CB 0.455 32.146 31.700 -0.014 0.000 0.815 54 K N 2.902 123.284 120.400 -0.029 0.000 2.242 54 K HA -0.240 4.080 4.320 0.000 0.000 0.206 54 K C 1.864 178.436 176.600 -0.048 0.000 1.045 54 K CA 2.080 58.344 56.287 -0.038 0.000 0.930 54 K CB -1.512 30.970 32.500 -0.029 0.000 0.726 54 K HN 0.645 nan 8.250 nan 0.000 0.462 55 D N 1.143 121.522 120.400 -0.036 0.000 2.172 55 D HA -0.180 4.460 4.640 0.000 0.000 0.196 55 D C 1.467 177.739 176.300 -0.047 0.000 0.999 55 D CA 2.073 56.054 54.000 -0.032 0.000 0.856 55 D CB 0.111 40.900 40.800 -0.018 0.000 0.934 55 D HN 0.309 nan 8.370 nan 0.000 0.453 56 K N -2.748 117.614 120.400 -0.064 0.000 2.013 56 K HA 0.357 4.678 4.320 0.000 0.000 0.256 56 K C -1.349 175.182 176.600 -0.116 0.000 0.608 56 K CA -0.247 55.988 56.287 -0.087 0.000 0.474 56 K CB 0.689 33.158 32.500 -0.052 0.000 1.490 56 K HN 0.029 nan 8.250 nan 0.000 0.446 57 V N 2.013 121.839 119.914 -0.146 0.000 2.439 57 V HA 0.189 4.310 4.120 0.000 0.000 0.271 57 V C 0.141 176.164 176.094 -0.118 0.000 1.040 57 V CA 0.168 62.331 62.300 -0.228 0.000 1.002 57 V CB 0.774 32.273 31.823 -0.540 0.000 1.000 57 V HN 0.514 nan 8.190 nan 0.000 0.477 58 S N 6.397 122.006 115.700 -0.153 0.000 2.503 58 S HA 0.575 5.045 4.470 0.000 0.000 0.301 58 S C -1.629 172.742 174.600 -0.382 0.000 1.087 58 S CA -1.537 56.523 58.200 -0.232 0.000 1.042 58 S CB 2.032 65.136 63.200 -0.160 0.000 1.043 58 S HN 0.608 nan 8.310 nan 0.000 0.489 59 P HA 0.041 nan 4.420 nan 0.000 0.242 59 P C 0.032 177.051 177.300 -0.468 0.000 1.197 59 P CA 0.865 63.533 63.100 -0.720 0.000 0.765 59 P CB -0.272 30.764 31.700 -1.107 0.000 0.936 60 H N -0.753 118.205 119.070 -0.185 0.000 2.586 60 H HA 0.181 4.737 4.556 0.000 0.000 0.273 60 H C 0.364 175.638 175.328 -0.090 0.000 0.997 60 H CA -0.224 55.755 56.048 -0.113 0.000 1.177 60 H CB 0.323 30.030 29.762 -0.093 0.000 1.471 60 H HN -0.000 nan 8.280 nan 0.000 0.538 61 K N 1.035 121.422 120.400 -0.021 0.000 2.601 61 K HA 0.434 4.754 4.320 0.000 0.000 0.249 61 K C -1.140 175.433 176.600 -0.045 0.000 0.966 61 K CA -0.638 55.633 56.287 -0.026 0.000 0.827 61 K CB 1.494 33.980 32.500 -0.024 0.000 1.178 61 K HN 0.079 nan 8.250 nan 0.000 0.437 62 S N 1.224 116.899 115.700 -0.041 0.000 2.688 62 S HA 0.339 4.809 4.470 0.000 0.000 0.275 62 S C 0.344 174.924 174.600 -0.033 0.000 1.175 62 S CA -0.363 57.807 58.200 -0.049 0.000 0.818 62 S CB 0.238 63.349 63.200 -0.148 0.000 1.157 62 S HN 0.853 nan 8.310 nan 0.000 0.482 63 H N -0.247 118.853 119.070 0.049 0.000 2.556 63 H HA 0.466 5.022 4.556 0.000 0.000 0.268 63 H C 0.336 175.680 175.328 0.025 0.000 0.996 63 H CA -0.223 55.850 56.048 0.043 0.000 1.157 63 H CB -0.633 29.171 29.762 0.070 0.000 1.355 63 H HN 0.338 nan 8.280 nan 0.000 0.597 64 L N 1.502 122.574 121.223 -0.252 0.000 2.483 64 L HA 0.087 4.427 4.340 0.000 0.000 0.276 64 L C 0.456 177.253 176.870 -0.122 0.000 1.213 64 L CA -0.611 54.130 54.840 -0.165 0.000 0.843 64 L CB 0.312 42.256 42.059 -0.192 0.000 1.107 64 L HN 0.348 nan 8.230 nan 0.000 0.487 65 I N -0.293 120.189 120.570 -0.146 0.000 2.924 65 I HA 0.943 5.113 4.170 0.000 0.000 0.316 65 I C 0.629 176.478 176.117 -0.448 0.000 1.014 65 I CA 0.038 61.208 61.300 -0.216 0.000 1.106 65 I CB 1.242 39.148 38.000 -0.158 0.000 1.311 65 I HN 0.741 nan 8.210 nan 0.000 0.502 66 G N 2.070 110.477 108.800 -0.655 0.000 2.645 66 G HA2 -0.150 3.810 3.960 0.000 0.000 0.239 66 G HA3 -0.150 3.810 3.960 0.000 0.000 0.239 66 G C -0.515 173.957 174.900 -0.714 0.000 1.331 66 G CA -0.291 44.019 45.100 -1.317 0.000 0.890 66 G HN 0.937 nan 8.290 nan 0.000 0.572 67 E N 0.083 119.914 120.200 -0.615 0.000 2.259 67 E HA 0.451 4.801 4.350 0.000 0.000 0.281 67 E C 0.258 176.734 176.600 -0.207 0.000 1.037 67 E CA -0.213 56.081 56.400 -0.177 0.000 0.854 67 E CB 1.230 30.971 29.700 0.069 0.000 1.051 67 E HN 1.019 nan 8.360 nan 0.000 0.409 68 I N 0.908 121.392 120.570 -0.143 0.000 2.428 68 I HA 0.478 4.648 4.170 0.000 0.000 0.279 68 I C -0.104 175.975 176.117 -0.063 0.000 1.040 68 I CA -0.614 60.604 61.300 -0.136 0.000 1.171 68 I CB 1.184 39.088 38.000 -0.160 0.000 1.312 68 I HN 0.330 nan 8.210 nan 0.000 0.470 69 A N 4.942 127.741 122.820 -0.036 0.000 2.448 69 A HA 0.224 4.544 4.320 0.000 0.000 0.239 69 A C 1.356 178.958 177.584 0.029 0.000 1.080 69 A CA 0.028 52.068 52.037 0.004 0.000 0.779 69 A CB 0.050 19.063 19.000 0.022 0.000 1.026 69 A HN 1.018 nan 8.150 nan 0.000 0.499 70 C N 0.153 119.480 119.300 0.045 0.000 2.436 70 C HA -0.122 4.338 4.460 0.000 0.000 0.277 70 C C 3.110 178.179 174.990 0.131 0.000 1.241 70 C CA 1.679 60.759 59.018 0.103 0.000 1.721 70 C CB -1.712 26.056 27.740 0.046 0.000 2.043 70 C HN 1.027 nan 8.230 nan 0.000 0.472 71 T N 0.969 115.564 114.554 0.069 0.000 2.869 71 T HA -0.181 4.169 4.350 0.000 0.000 0.270 71 T C 1.516 176.271 174.700 0.092 0.000 1.082 71 T CA 1.971 64.111 62.100 0.067 0.000 1.123 71 T CB -0.773 68.103 68.868 0.015 0.000 0.856 71 T HN 0.668 nan 8.240 nan 0.000 0.499 72 S N -0.711 115.038 115.700 0.082 0.000 2.595 72 S HA 0.031 4.501 4.470 0.000 0.000 0.235 72 S C 1.690 176.380 174.600 0.149 0.000 0.974 72 S CA 0.385 58.648 58.200 0.104 0.000 0.942 72 S CB -0.990 62.216 63.200 0.011 0.000 0.766 72 S HN 0.754 nan 8.310 nan 0.000 0.536 73 C N -0.487 118.861 119.300 0.079 0.000 2.904 73 C HA 0.321 4.781 4.460 0.000 0.000 0.524 73 C C 0.535 175.478 174.990 -0.079 0.000 1.313 73 C CA -0.537 58.478 59.018 -0.005 0.000 2.614 73 C CB -0.539 27.092 27.740 -0.182 0.000 3.335 73 C HN 0.564 nan 8.230 nan 0.000 0.519 74 H N 3.107 122.228 119.070 0.086 0.000 3.014 74 H HA 0.241 4.797 4.556 0.000 0.000 0.266 74 H C -0.131 175.215 175.328 0.030 0.000 1.455 74 H CA 0.531 56.617 56.048 0.063 0.000 1.402 74 H CB 0.086 29.865 29.762 0.028 0.000 1.626 74 H HN 0.470 nan 8.280 nan 0.000 0.520 75 K N 1.087 121.563 120.400 0.127 0.000 2.202 75 K HA 0.116 4.436 4.320 0.000 0.000 0.264 75 K C 1.298 177.890 176.600 -0.013 0.000 1.010 75 K CA -0.181 56.148 56.287 0.070 0.000 0.940 75 K CB 1.506 34.061 32.500 0.092 0.000 0.983 75 K HN 0.525 nan 8.250 nan 0.000 0.475 76 G N 1.436 110.187 108.800 -0.081 0.000 2.547 76 G HA2 -0.153 3.807 3.960 0.000 0.000 0.214 76 G HA3 -0.153 3.807 3.960 0.000 0.000 0.214 76 G C 0.641 175.268 174.900 -0.454 0.000 1.254 76 G CA 0.357 45.269 45.100 -0.314 0.000 0.817 76 G HN 0.660 nan 8.290 nan 0.000 0.551 77 H N 0.420 119.494 119.070 0.008 0.000 2.472 77 H HA 0.376 4.932 4.556 0.000 0.000 0.287 77 H C -0.221 175.123 175.328 0.027 0.000 1.112 77 H CA 0.077 56.133 56.048 0.014 0.000 1.021 77 H CB 0.581 30.364 29.762 0.035 0.000 1.635 77 H HN 0.540 nan 8.280 nan 0.000 0.559 78 E N 0.768 121.018 120.200 0.083 0.000 2.430 78 E HA 0.253 4.603 4.350 0.000 0.000 0.279 78 E C -1.098 175.545 176.600 0.072 0.000 1.003 78 E CA -0.892 55.558 56.400 0.084 0.000 0.801 78 E CB 2.274 32.035 29.700 0.101 0.000 1.313 78 E HN -0.029 nan 8.360 nan 0.000 0.459 79 K N 0.847 121.295 120.400 0.079 0.000 2.485 79 K HA 0.142 4.462 4.320 0.000 0.000 0.277 79 K C -0.655 176.014 176.600 0.115 0.000 0.990 79 K CA 0.355 56.706 56.287 0.106 0.000 0.994 79 K CB 0.692 33.244 32.500 0.088 0.000 0.906 79 K HN 0.380 nan 8.250 nan 0.000 0.488 80 S N 1.243 117.037 115.700 0.157 0.000 2.617 80 S HA 0.419 4.889 4.470 0.000 0.000 0.269 80 S C -0.918 173.749 174.600 0.112 0.000 1.292 80 S CA -0.859 57.422 58.200 0.135 0.000 1.010 80 S CB 1.222 64.535 63.200 0.188 0.000 0.944 80 S HN 0.334 nan 8.310 nan 0.000 0.536 81 V N 1.508 121.489 119.914 0.112 0.000 2.733 81 V HA 0.572 4.692 4.120 0.000 0.000 0.306 81 V C -0.083 176.116 176.094 0.174 0.000 1.084 81 V CA -1.124 61.278 62.300 0.170 0.000 0.905 81 V CB 1.637 33.616 31.823 0.260 0.000 1.010 81 V HN 1.012 nan 8.190 nan 0.000 0.424 82 A N 2.814 125.739 122.820 0.174 0.000 2.488 82 A HA 0.316 4.636 4.320 0.000 0.000 0.249 82 A C 0.584 178.312 177.584 0.241 0.000 1.083 82 A CA 0.151 52.285 52.037 0.162 0.000 0.768 82 A CB -0.185 18.963 19.000 0.246 0.000 1.017 82 A HN 1.016 nan 8.150 nan 0.000 0.496 83 Y N 2.010 122.375 120.300 0.109 0.000 2.315 83 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 83 Y C 2.269 178.148 175.900 -0.035 0.000 1.154 83 Y CA 2.288 60.440 58.100 0.086 0.000 1.229 83 Y CB -0.191 38.316 38.460 0.079 0.000 0.980 83 Y HN 0.740 nan 8.280 nan 0.000 0.540 84 C N -0.119 119.290 119.300 0.182 0.000 2.403 84 C HA -0.214 4.246 4.460 0.000 0.000 0.279 84 C C 1.945 176.924 174.990 -0.018 0.000 1.269 84 C CA 1.086 60.232 59.018 0.213 0.000 1.774 84 C CB -1.115 26.955 27.740 0.550 0.000 1.993 84 C HN 0.499 nan 8.230 nan 0.000 0.496 85 D N 0.770 121.123 120.400 -0.077 0.000 2.392 85 D HA 0.057 4.697 4.640 0.000 0.000 0.228 85 D C 1.765 177.721 176.300 -0.573 0.000 1.003 85 D CA 0.839 54.729 54.000 -0.183 0.000 0.917 85 D CB -0.180 40.640 40.800 0.033 0.000 0.890 85 D HN 0.598 nan 8.370 nan 0.000 0.532 86 A N -1.205 120.996 122.820 -1.031 0.000 2.238 86 A HA 0.120 4.440 4.320 0.000 0.000 0.210 86 A C 1.745 178.868 177.584 -0.769 0.000 1.179 86 A CA 0.210 51.270 52.037 -1.629 0.000 0.827 86 A CB 0.252 17.865 19.000 -2.312 0.000 0.856 86 A HN 0.378 nan 8.150 nan 0.000 0.488 87 C N -2.749 116.238 119.300 -0.522 0.000 4.061 87 C HA 0.324 4.784 4.460 0.000 0.000 0.568 87 C C 0.973 175.666 174.990 -0.495 0.000 1.261 87 C CA -0.469 58.291 59.018 -0.431 0.000 2.569 87 C CB -0.563 26.923 27.740 -0.423 0.000 3.702 87 C HN 0.574 nan 8.230 nan 0.000 0.477 88 H N 0.510 119.361 119.070 -0.366 0.000 3.047 88 H HA 0.474 5.030 4.556 0.000 0.000 0.253 88 H C -0.244 174.774 175.328 -0.515 0.000 1.587 88 H CA 0.078 55.778 56.048 -0.581 0.000 1.652 88 H CB 0.827 29.856 29.762 -1.222 0.000 1.618 88 H HN 0.057 nan 8.280 nan 0.000 0.956 89 S N 0.275 115.701 115.700 -0.456 0.000 2.598 89 S HA 0.172 4.642 4.470 0.000 0.000 0.209 89 S C 0.571 175.025 174.600 -0.243 0.000 1.029 89 S CA -0.453 57.586 58.200 -0.269 0.000 1.172 89 S CB -0.406 62.688 63.200 -0.175 0.000 1.427 89 S HN 0.381 nan 8.310 nan 0.000 0.418 90 F N 1.631 121.391 119.950 -0.318 0.000 2.451 90 F HA 0.074 4.601 4.527 0.000 0.000 0.299 90 F C 2.066 177.540 175.800 -0.544 0.000 1.101 90 F CA 0.518 58.162 58.000 -0.594 0.000 1.436 90 F CB 0.098 38.408 39.000 -1.150 0.000 1.074 90 F HN 0.619 nan 8.300 nan 0.000 0.553 91 G N 0.972 109.663 108.800 -0.182 0.000 2.258 91 G HA2 -0.351 3.610 3.960 0.000 0.000 0.274 91 G HA3 -0.351 3.610 3.960 0.000 0.000 0.274 91 G C 0.242 175.132 174.900 -0.017 0.000 1.021 91 G CA -0.381 44.675 45.100 -0.074 0.000 0.798 91 G HN 0.323 nan 8.290 nan 0.000 0.507 92 F N 0.188 120.181 119.950 0.072 0.000 2.642 92 F HA 0.115 4.643 4.527 0.000 0.000 0.371 92 F C 1.167 176.969 175.800 0.003 0.000 1.120 92 F CA 0.427 58.440 58.000 0.020 0.000 1.331 92 F CB 0.461 39.465 39.000 0.007 0.000 1.044 92 F HN 0.168 nan 8.300 nan 0.000 0.594 93 D N 4.870 125.386 120.400 0.193 0.000 2.428 93 D HA 0.226 4.866 4.640 0.000 0.000 0.221 93 D C -0.639 175.686 176.300 0.041 0.000 1.123 93 D CA -0.556 53.492 54.000 0.080 0.000 0.869 93 D CB 0.589 41.415 40.800 0.044 0.000 1.032 93 D HN 0.321 nan 8.370 nan 0.000 0.506 94 M N 4.640 124.262 119.600 0.037 0.000 2.233 94 M HA 0.522 5.002 4.480 0.000 0.000 0.355 94 M C -2.539 173.709 176.300 -0.087 0.000 1.191 94 M CA -1.875 53.424 55.300 -0.002 0.000 1.101 94 M CB 1.424 34.046 32.600 0.036 0.000 1.592 94 M HN 0.057 nan 8.290 nan 0.000 0.461 95 P HA 0.199 nan 4.420 nan 0.000 0.267 95 P C -1.020 176.036 177.300 -0.407 0.000 1.209 95 P CA 0.329 63.127 63.100 -0.503 0.000 0.763 95 P CB -0.250 31.159 31.700 -0.485 0.000 0.816 96 F N -0.005 119.931 119.950 -0.023 0.000 3.093 96 F HA -0.204 4.323 4.527 0.000 0.000 0.287 96 F C 1.176 176.993 175.800 0.027 0.000 0.882 96 F CA 0.475 58.475 58.000 0.001 0.000 1.063 96 F CB -2.249 36.756 39.000 0.008 0.000 1.097 96 F HN 0.404 nan 8.300 nan 0.000 0.604 97 G N 0.526 109.375 108.800 0.082 0.000 2.403 97 G HA2 0.542 4.502 3.960 0.000 0.000 0.259 97 G HA3 0.542 4.502 3.960 0.000 0.000 0.259 97 G C 0.449 175.402 174.900 0.088 0.000 1.244 97 G CA 0.218 45.370 45.100 0.086 0.000 0.849 97 G HN 0.571 nan 8.290 nan 0.000 0.532 98 G N -0.491 108.365 108.800 0.094 0.000 2.971 98 G HA2 0.795 4.755 3.960 0.000 0.000 0.235 98 G HA3 0.795 4.755 3.960 0.000 0.000 0.235 98 G C -0.298 174.654 174.900 0.086 0.000 1.351 98 G CA -0.047 45.099 45.100 0.077 0.000 1.039 98 G HN 0.915 nan 8.290 nan 0.000 0.563 99 K N -0.595 119.849 120.400 0.074 0.000 2.118 99 K HA 0.507 4.827 4.320 0.000 0.000 0.254 99 K C -0.398 176.274 176.600 0.120 0.000 0.961 99 K CA -0.920 55.427 56.287 0.099 0.000 0.876 99 K CB 1.146 33.689 32.500 0.072 0.000 1.077 99 K HN 0.640 nan 8.250 nan 0.000 0.440 100 W N 1.223 122.528 121.300 0.007 0.000 2.253 100 W HA 0.454 5.115 4.660 0.000 0.000 0.322 100 W C -0.336 176.179 176.519 -0.006 0.000 1.342 100 W CA 1.143 58.483 57.345 -0.008 0.000 1.218 100 W CB 0.011 29.449 29.460 -0.037 0.000 1.205 100 W HN 0.961 nan 8.180 nan 0.000 0.551 101 E N 5.724 125.445 120.200 -0.798 0.000 2.343 101 E HA 0.412 4.762 4.350 0.000 0.000 0.286 101 E C -1.529 174.711 176.600 -0.599 0.000 0.915 101 E CA -0.814 55.289 56.400 -0.495 0.000 0.784 101 E CB 1.706 31.280 29.700 -0.211 0.000 1.251 101 E HN 0.563 nan 8.360 nan 0.000 0.407 102 R N 1.154 121.442 120.500 -0.352 0.000 2.545 102 R HA 0.564 4.905 4.340 0.000 0.000 0.289 102 R C -0.154 176.125 176.300 -0.034 0.000 1.327 102 R CA -0.309 55.666 56.100 -0.208 0.000 1.040 102 R CB 1.290 31.514 30.300 -0.126 0.000 1.176 102 R HN 0.714 nan 8.270 nan 0.000 0.518 103 K N 2.815 123.198 120.400 -0.029 0.000 2.237 103 K HA 0.171 4.491 4.320 0.000 0.000 0.270 103 K C -0.496 176.160 176.600 0.093 0.000 1.015 103 K CA -0.249 56.063 56.287 0.042 0.000 0.949 103 K CB 0.541 33.054 32.500 0.021 0.000 0.976 103 K HN 0.439 nan 8.250 nan 0.000 0.472 104 F N 2.163 122.107 119.950 -0.010 0.000 2.456 104 F HA 0.470 4.997 4.527 0.000 0.000 0.358 104 F C -0.240 175.559 175.800 -0.003 0.000 1.095 104 F CA -0.540 57.460 58.000 -0.000 0.000 1.216 104 F CB 1.041 40.048 39.000 0.012 0.000 1.125 104 F HN 0.173 nan 8.300 nan 0.000 0.549 105 V N 8.410 127.982 119.914 -0.570 0.000 2.350 105 V HA 0.310 4.431 4.120 0.000 0.000 0.285 105 V C -1.960 173.636 176.094 -0.830 0.000 1.014 105 V CA -1.881 60.100 62.300 -0.532 0.000 0.831 105 V CB 1.133 32.804 31.823 -0.253 0.000 1.000 105 V HN 0.728 nan 8.190 nan 0.000 0.433 106 P HA -0.080 nan 4.420 nan 0.000 0.268 106 P C 0.943 178.081 177.300 -0.270 0.000 1.189 106 P CA 0.303 63.110 63.100 -0.487 0.000 0.771 106 P CB 0.529 32.123 31.700 -0.178 0.000 0.822 107 V N -1.705 118.127 119.914 -0.137 0.000 3.306 107 V HA -0.029 4.092 4.120 0.000 0.000 0.264 107 V C 1.756 177.826 176.094 -0.039 0.000 1.149 107 V CA 1.833 64.096 62.300 -0.061 0.000 1.143 107 V CB -1.619 30.197 31.823 -0.012 0.000 0.767 107 V HN 0.465 nan 8.190 nan 0.000 0.476 108 D N 1.242 121.616 120.400 -0.044 0.000 2.183 108 D HA 0.325 4.965 4.640 0.000 0.000 0.203 108 D C 1.406 177.681 176.300 -0.041 0.000 0.969 108 D CA 0.911 54.889 54.000 -0.036 0.000 0.842 108 D CB -0.324 40.461 40.800 -0.026 0.000 0.957 108 D HN 1.086 nan 8.370 nan 0.000 0.484 109 A N 0.136 122.926 122.820 -0.050 0.000 2.548 109 A HA 0.394 4.715 4.320 0.000 0.000 0.247 109 A C 0.771 178.344 177.584 -0.018 0.000 1.067 109 A CA 0.933 52.945 52.037 -0.043 0.000 0.757 109 A CB -0.040 18.917 19.000 -0.071 0.000 0.996 109 A HN 0.361 nan 8.150 nan 0.000 0.504 110 D N 0.057 120.448 120.400 -0.015 0.000 3.027 110 D HA -0.119 4.522 4.640 0.000 0.000 0.219 110 D C 1.062 177.324 176.300 -0.064 0.000 1.110 110 D CA 1.248 55.246 54.000 -0.002 0.000 0.841 110 D CB -0.636 40.213 40.800 0.082 0.000 1.096 110 D HN 0.711 nan 8.370 nan 0.000 0.435 111 K N 0.419 120.775 120.400 -0.073 0.000 2.097 111 K HA -0.066 4.255 4.320 0.000 0.000 0.206 111 K C 1.915 178.448 176.600 -0.112 0.000 1.049 111 K CA 1.363 57.587 56.287 -0.104 0.000 0.933 111 K CB -0.339 32.117 32.500 -0.072 0.000 0.717 111 K HN 0.273 nan 8.250 nan 0.000 0.442 112 A N 1.494 124.269 122.820 -0.075 0.000 1.863 112 A HA -0.257 4.063 4.320 0.000 0.000 0.218 112 A C 2.447 179.980 177.584 -0.084 0.000 1.233 112 A CA 3.147 55.147 52.037 -0.062 0.000 0.655 112 A CB -1.325 17.654 19.000 -0.035 0.000 0.839 112 A HN 0.485 nan 8.150 nan 0.000 0.454 113 A N -1.509 121.262 122.820 -0.082 0.000 1.972 113 A HA -0.205 4.116 4.320 0.000 0.000 0.219 113 A C 2.123 179.548 177.584 -0.265 0.000 1.169 113 A CA 1.872 53.860 52.037 -0.082 0.000 0.635 113 A CB -0.571 18.456 19.000 0.046 0.000 0.810 113 A HN 0.729 nan 8.150 nan 0.000 0.446 114 Q N -0.523 118.984 119.800 -0.489 0.000 2.046 114 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 114 Q C 1.576 177.392 176.000 -0.307 0.000 0.975 114 Q CA 1.416 56.811 55.803 -0.680 0.000 0.836 114 Q CB -0.212 28.170 28.738 -0.593 0.000 0.896 114 Q HN 0.555 nan 8.270 nan 0.000 0.428 115 D N 0.638 120.918 120.400 -0.199 0.000 2.123 115 D HA -0.170 4.471 4.640 0.000 0.000 0.196 115 D C 1.595 177.845 176.300 -0.084 0.000 0.992 115 D CA 1.079 55.010 54.000 -0.115 0.000 0.833 115 D CB -0.110 40.640 40.800 -0.083 0.000 0.954 115 D HN 0.102 nan 8.370 nan 0.000 0.455 116 K N 0.358 120.713 120.400 -0.076 0.000 2.283 116 K HA -0.024 4.297 4.320 0.000 0.000 0.202 116 K C 1.689 178.275 176.600 -0.025 0.000 1.048 116 K CA 0.825 57.089 56.287 -0.038 0.000 0.948 116 K CB 0.103 32.592 32.500 -0.019 0.000 0.742 116 K HN 0.023 nan 8.250 nan 0.000 0.458 117 A N 0.450 123.245 122.820 -0.042 0.000 2.072 117 A HA 0.037 4.357 4.320 0.000 0.000 0.216 117 A C 1.836 179.422 177.584 0.003 0.000 1.156 117 A CA 0.445 52.484 52.037 0.004 0.000 0.701 117 A CB -0.110 18.910 19.000 0.034 0.000 0.816 117 A HN 0.214 nan 8.150 nan 0.000 0.458 118 I N -0.398 120.154 120.570 -0.031 0.000 2.277 118 I HA -0.130 4.040 4.170 0.000 0.000 0.243 118 I C 2.898 179.013 176.117 -0.003 0.000 1.094 118 I CA 0.956 62.246 61.300 -0.017 0.000 1.393 118 I CB -0.275 37.704 38.000 -0.035 0.000 1.078 118 I HN 0.276 nan 8.210 nan 0.000 0.417 119 A N 0.959 123.772 122.820 -0.011 0.000 1.883 119 A HA -0.154 4.166 4.320 0.000 0.000 0.217 119 A C 2.258 179.845 177.584 0.005 0.000 1.186 119 A CA 1.699 53.733 52.037 -0.005 0.000 0.624 119 A CB -1.059 17.936 19.000 -0.010 0.000 0.822 119 A HN 0.399 nan 8.150 nan 0.000 0.444 120 A N -0.782 122.044 122.820 0.010 0.000 2.121 120 A HA 0.425 4.745 4.320 0.000 0.000 0.204 120 A C 1.246 178.846 177.584 0.028 0.000 1.365 120 A CA 1.236 53.285 52.037 0.019 0.000 1.070 120 A CB -1.794 17.222 19.000 0.027 0.000 0.756 120 A HN 2.254 nan 8.150 nan 0.000 0.521 121 G N -2.734 106.082 108.800 0.027 0.000 2.619 121 G HA2 0.068 4.028 3.960 0.000 0.000 0.686 121 G HA3 0.068 4.028 3.960 0.000 0.000 0.686 121 G C -0.675 174.252 174.900 0.045 0.000 1.256 121 G CA -0.468 44.651 45.100 0.033 0.000 0.826 121 G HN 0.825 nan 8.290 nan 0.000 0.619 122 V N 2.061 122.003 119.914 0.046 0.000 2.239 122 V HA 0.575 4.695 4.120 0.000 0.000 0.267 122 V C 1.647 177.781 176.094 0.066 0.000 1.056 122 V CA 1.060 63.394 62.300 0.056 0.000 0.830 122 V CB 0.105 31.954 31.823 0.043 0.000 1.090 122 V HN 1.506 nan 8.190 nan 0.000 0.459 123 K N 3.525 123.980 120.400 0.091 0.000 2.209 123 K HA -0.033 4.287 4.320 0.000 0.000 0.204 123 K C 0.734 177.382 176.600 0.080 0.000 1.048 123 K CA 1.817 58.154 56.287 0.083 0.000 0.940 123 K CB 0.082 32.641 32.500 0.099 0.000 0.729 123 K HN 0.858 nan 8.250 nan 0.000 0.451 124 E N -1.475 118.787 120.200 0.103 0.000 2.416 124 E HA 0.318 4.668 4.350 0.000 0.000 0.280 124 E C -1.234 175.416 176.600 0.084 0.000 1.055 124 E CA -0.181 56.271 56.400 0.086 0.000 0.825 124 E CB 1.337 31.092 29.700 0.092 0.000 1.312 124 E HN 0.176 nan 8.360 nan 0.000 0.452 125 T N -0.789 113.804 114.554 0.065 0.000 2.916 125 T HA 0.768 5.118 4.350 0.000 0.000 0.292 125 T C -0.309 174.422 174.700 0.053 0.000 1.055 125 T CA -0.447 61.687 62.100 0.057 0.000 1.009 125 T CB 2.026 70.919 68.868 0.043 0.000 1.118 125 T HN 0.538 nan 8.240 nan 0.000 0.497 126 T N -0.859 113.725 114.554 0.050 0.000 2.648 126 T HA 0.418 4.768 4.350 0.000 0.000 0.304 126 T C -0.558 174.169 174.700 0.045 0.000 1.312 126 T CA -0.391 61.736 62.100 0.045 0.000 1.023 126 T CB 1.640 70.537 68.868 0.048 0.000 1.612 126 T HN 0.590 nan 8.240 nan 0.000 0.487 127 D N -0.123 120.302 120.400 0.042 0.000 2.527 127 D HA 0.281 4.921 4.640 0.000 0.000 0.249 127 D C 0.182 176.520 176.300 0.064 0.000 1.029 127 D CA 1.010 55.038 54.000 0.047 0.000 0.951 127 D CB 0.199 41.018 40.800 0.032 0.000 1.093 127 D HN 0.268 nan 8.370 nan 0.000 0.464 128 V N 1.339 121.281 119.914 0.046 0.000 2.540 128 V HA 0.401 4.521 4.120 0.000 0.000 0.302 128 V C -0.246 175.871 176.094 0.039 0.000 1.035 128 V CA -0.799 61.526 62.300 0.042 0.000 0.873 128 V CB 2.584 34.415 31.823 0.013 0.000 0.992 128 V HN -0.193 nan 8.190 nan 0.000 0.428 129 V N 6.175 126.116 119.914 0.045 0.000 2.398 129 V HA 0.514 4.634 4.120 0.000 0.000 0.286 129 V C -0.268 175.850 176.094 0.041 0.000 1.026 129 V CA -0.308 62.017 62.300 0.041 0.000 0.868 129 V CB 1.671 33.517 31.823 0.039 0.000 0.982 129 V HN 0.688 nan 8.190 nan 0.000 0.443 130 I N 6.493 127.087 120.570 0.039 0.000 2.362 130 I HA 0.443 4.614 4.170 0.000 0.000 0.289 130 I C -0.267 175.882 176.117 0.053 0.000 0.994 130 I CA -0.460 60.869 61.300 0.048 0.000 1.158 130 I CB 1.743 39.771 38.000 0.046 0.000 1.315 130 I HN 0.423 nan 8.210 nan 0.000 0.451 131 I N 6.238 126.842 120.570 0.057 0.000 2.363 131 I HA 0.512 4.682 4.170 0.000 0.000 0.292 131 I C 0.724 176.889 176.117 0.079 0.000 1.075 131 I CA 0.178 61.516 61.300 0.063 0.000 1.333 131 I CB 0.282 38.318 38.000 0.059 0.000 1.415 131 I HN 0.833 nan 8.210 nan 0.000 0.502 132 G N 3.778 112.632 108.800 0.090 0.000 2.764 132 G HA2 -0.024 3.936 3.960 0.000 0.000 0.678 132 G HA3 -0.024 3.936 3.960 0.000 0.000 0.678 132 G C -0.179 174.788 174.900 0.112 0.000 1.341 132 G CA -0.280 44.883 45.100 0.104 0.000 0.836 132 G HN 0.678 nan 8.290 nan 0.000 0.632 133 S N 0.919 116.696 115.700 0.129 0.000 2.588 133 S HA 0.612 5.083 4.470 0.000 0.000 0.245 133 S C 1.127 175.806 174.600 0.131 0.000 1.021 133 S CA 0.778 59.075 58.200 0.162 0.000 1.006 133 S CB 0.200 63.547 63.200 0.244 0.000 0.830 133 S HN 1.911 nan 8.310 nan 0.000 0.468 134 G N 0.340 109.192 108.800 0.088 0.000 2.557 134 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 134 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 134 G C 1.009 175.958 174.900 0.083 0.000 1.237 134 G CA -0.337 44.798 45.100 0.058 0.000 0.978 134 G HN 0.382 nan 8.290 nan 0.000 0.498 135 G N 0.067 108.912 108.800 0.075 0.000 2.491 135 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 135 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 135 G C 2.050 177.018 174.900 0.114 0.000 1.180 135 G CA 2.115 47.269 45.100 0.091 0.000 0.774 135 G HN 1.029 nan 8.290 nan 0.000 0.562 136 A N 0.953 123.843 122.820 0.116 0.000 1.869 136 A HA -0.007 4.314 4.320 0.000 0.000 0.218 136 A C 2.792 180.449 177.584 0.122 0.000 1.203 136 A CA 2.724 54.839 52.037 0.130 0.000 0.638 136 A CB -1.447 17.625 19.000 0.120 0.000 0.831 136 A HN 0.785 nan 8.150 nan 0.000 0.450 137 G N -0.372 108.491 108.800 0.106 0.000 2.514 137 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 137 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 137 G C 1.575 176.529 174.900 0.089 0.000 1.198 137 G CA 1.277 46.434 45.100 0.095 0.000 0.780 137 G HN 0.473 nan 8.290 nan 0.000 0.565 138 L N 0.739 122.018 121.223 0.094 0.000 2.056 138 L HA -0.004 4.336 4.340 0.000 0.000 0.207 138 L C 3.430 180.350 176.870 0.083 0.000 1.078 138 L CA 0.956 55.838 54.840 0.070 0.000 0.749 138 L CB -0.558 41.551 42.059 0.084 0.000 0.901 138 L HN 0.308 nan 8.230 nan 0.000 0.433 139 A N 0.486 123.388 122.820 0.137 0.000 1.851 139 A HA -0.237 4.083 4.320 0.000 0.000 0.216 139 A C 2.600 180.345 177.584 0.268 0.000 1.195 139 A CA 2.074 54.270 52.037 0.266 0.000 0.622 139 A CB -0.995 18.185 19.000 0.300 0.000 0.831 139 A HN 0.384 nan 8.150 nan 0.000 0.444 140 A N -0.226 122.692 122.820 0.164 0.000 1.903 140 A HA 0.006 4.326 4.320 0.000 0.000 0.219 140 A C 2.552 180.187 177.584 0.085 0.000 1.191 140 A CA 2.836 54.935 52.037 0.105 0.000 0.638 140 A CB -1.218 17.828 19.000 0.078 0.000 0.823 140 A HN 1.239 nan 8.150 nan 0.000 0.451 141 A N -0.807 122.055 122.820 0.069 0.000 1.877 141 A HA -0.003 4.317 4.320 0.000 0.000 0.216 141 A C 2.268 179.880 177.584 0.047 0.000 1.186 141 A CA 1.887 53.944 52.037 0.033 0.000 0.620 141 A CB -1.053 17.944 19.000 -0.005 0.000 0.822 141 A HN 0.449 nan 8.150 nan 0.000 0.443 142 V N -0.600 119.361 119.914 0.079 0.000 2.255 142 V HA -0.249 3.871 4.120 0.000 0.000 0.247 142 V C 2.781 178.978 176.094 0.171 0.000 1.051 142 V CA 2.371 64.727 62.300 0.094 0.000 1.018 142 V CB -0.998 30.862 31.823 0.061 0.000 0.641 142 V HN 0.604 nan 8.190 nan 0.000 0.445 143 S N -0.578 115.279 115.700 0.262 0.000 2.359 143 S HA -0.282 4.189 4.470 0.000 0.000 0.223 143 S C 2.190 176.829 174.600 0.064 0.000 1.039 143 S CA 1.862 60.161 58.200 0.165 0.000 1.042 143 S CB -0.538 62.708 63.200 0.076 0.000 0.915 143 S HN 0.660 nan 8.310 nan 0.000 0.439 144 A N 2.122 124.964 122.820 0.037 0.000 1.873 144 A HA -0.171 4.149 4.320 0.000 0.000 0.218 144 A C 2.184 179.777 177.584 0.014 0.000 1.193 144 A CA 1.551 53.592 52.037 0.006 0.000 0.629 144 A CB -0.667 18.331 19.000 -0.004 0.000 0.826 144 A HN 0.488 nan 8.150 nan 0.000 0.447 145 R N -0.345 120.168 120.500 0.021 0.000 2.091 145 R HA -0.146 4.194 4.340 0.000 0.000 0.238 145 R C 1.334 177.646 176.300 0.021 0.000 1.136 145 R CA 1.605 57.713 56.100 0.014 0.000 0.959 145 R CB -0.804 29.497 30.300 0.002 0.000 0.856 145 R HN 0.481 nan 8.270 nan 0.000 0.437 146 D N 0.160 120.584 120.400 0.042 0.000 2.350 146 D HA -0.049 4.591 4.640 0.000 0.000 0.216 146 D C 0.821 177.138 176.300 0.028 0.000 0.968 146 D CA 0.784 54.812 54.000 0.047 0.000 0.894 146 D CB 0.166 41.022 40.800 0.092 0.000 0.909 146 D HN 0.234 nan 8.370 nan 0.000 0.520 147 A N -0.898 121.931 122.820 0.015 0.000 2.574 147 A HA 0.531 4.851 4.320 0.000 0.000 0.283 147 A C 1.534 179.118 177.584 0.000 0.000 1.270 147 A CA 0.428 52.466 52.037 0.002 0.000 0.945 147 A CB -0.036 18.957 19.000 -0.011 0.000 1.127 147 A HN 0.113 nan 8.150 nan 0.000 0.522 148 G N -1.196 107.606 108.800 0.004 0.000 2.155 148 G HA2 0.023 3.983 3.960 0.000 0.000 0.257 148 G HA3 0.023 3.983 3.960 0.000 0.000 0.257 148 G C 0.568 175.469 174.900 0.002 0.000 0.983 148 G CA 0.555 45.656 45.100 0.003 0.000 0.676 148 G HN 1.623 nan 8.290 nan 0.000 0.528 149 A N -0.803 122.019 122.820 0.002 0.000 2.272 149 A HA 0.928 5.248 4.320 0.000 0.000 0.275 149 A C 0.501 178.088 177.584 0.006 0.000 1.096 149 A CA 0.960 53.000 52.037 0.005 0.000 0.822 149 A CB 0.636 19.637 19.000 0.003 0.000 1.088 149 A HN 1.769 nan 8.150 nan 0.000 0.495 150 K N 0.001 120.407 120.400 0.010 0.000 2.235 150 K HA 0.644 4.964 4.320 0.000 0.000 0.266 150 K C -1.038 175.570 176.600 0.013 0.000 0.980 150 K CA -0.519 55.774 56.287 0.010 0.000 0.849 150 K CB 1.284 33.791 32.500 0.012 0.000 1.098 150 K HN 0.862 nan 8.250 nan 0.000 0.445 151 V N 3.056 122.975 119.914 0.007 0.000 2.628 151 V HA 0.581 4.701 4.120 0.000 0.000 0.306 151 V C -0.401 175.701 176.094 0.013 0.000 1.045 151 V CA -0.863 61.442 62.300 0.010 0.000 0.905 151 V CB 1.696 33.519 31.823 0.000 0.000 0.997 151 V HN 0.823 nan 8.190 nan 0.000 0.436 152 I N 5.189 125.774 120.570 0.026 0.000 2.382 152 I HA 0.424 4.594 4.170 0.000 0.000 0.286 152 I C -0.678 175.459 176.117 0.033 0.000 1.002 152 I CA -0.398 60.924 61.300 0.036 0.000 1.135 152 I CB 1.778 39.813 38.000 0.059 0.000 1.288 152 I HN 0.389 nan 8.210 nan 0.000 0.448 153 L N 7.819 129.059 121.223 0.028 0.000 2.264 153 L HA 0.486 4.827 4.340 0.000 0.000 0.287 153 L C -0.916 175.990 176.870 0.060 0.000 1.039 153 L CA -0.550 54.312 54.840 0.035 0.000 0.829 153 L CB 0.687 42.752 42.059 0.009 0.000 1.211 153 L HN 0.517 nan 8.230 nan 0.000 0.427 154 L N 4.521 125.782 121.223 0.064 0.000 2.264 154 L HA 0.465 4.805 4.340 0.000 0.000 0.289 154 L C -0.122 176.804 176.870 0.092 0.000 1.044 154 L CA -0.316 54.568 54.840 0.074 0.000 0.807 154 L CB 1.337 43.419 42.059 0.040 0.000 1.192 154 L HN 0.481 nan 8.230 nan 0.000 0.425 155 E N 2.575 122.845 120.200 0.116 0.000 2.212 155 E HA 0.243 4.593 4.350 0.000 0.000 0.270 155 E C 0.175 176.848 176.600 0.122 0.000 0.956 155 E CA -0.515 55.965 56.400 0.133 0.000 0.825 155 E CB 1.850 31.648 29.700 0.163 0.000 1.167 155 E HN 0.455 nan 8.360 nan 0.000 0.400 156 K N 2.416 122.894 120.400 0.131 0.000 2.141 156 K HA 0.091 4.412 4.320 0.000 0.000 0.202 156 K C 0.101 176.785 176.600 0.139 0.000 1.045 156 K CA 0.214 56.572 56.287 0.118 0.000 0.971 156 K CB 0.056 32.630 32.500 0.123 0.000 0.795 156 K HN 0.462 nan 8.250 nan 0.000 0.459 157 E N 0.971 121.281 120.200 0.184 0.000 2.435 157 E HA -0.015 4.336 4.350 0.000 0.000 0.256 157 E C -1.886 174.798 176.600 0.140 0.000 1.245 157 E CA -1.425 55.099 56.400 0.207 0.000 0.989 157 E CB 0.112 29.972 29.700 0.268 0.000 0.983 157 E HN 0.168 nan 8.360 nan 0.000 0.480 158 P HA 0.093 nan 4.420 nan 0.000 0.235 158 P C 0.279 177.543 177.300 -0.060 0.000 1.177 158 P CA 0.794 63.925 63.100 0.052 0.000 0.785 158 P CB 0.081 31.818 31.700 0.060 0.000 0.885 159 I N -4.039 116.434 120.570 -0.163 0.000 2.689 159 I HA 0.673 4.844 4.170 0.000 0.000 0.299 159 I C -2.945 173.106 176.117 -0.111 0.000 1.059 159 I CA -3.240 57.930 61.300 -0.216 0.000 1.055 159 I CB 2.854 40.605 38.000 -0.415 0.000 1.243 159 I HN -0.355 nan 8.210 nan 0.000 0.425 160 P HA 0.340 nan 4.420 nan 0.000 0.302 160 P C 0.625 177.886 177.300 -0.065 0.000 1.307 160 P CA 0.600 63.668 63.100 -0.053 0.000 0.754 160 P CB 1.024 32.627 31.700 -0.162 0.000 1.298 161 G N -2.327 106.478 108.800 0.008 0.000 2.241 161 G HA2 -0.121 3.839 3.960 0.000 0.000 0.244 161 G HA3 -0.121 3.839 3.960 0.000 0.000 0.244 161 G C 0.761 175.597 174.900 -0.106 0.000 0.998 161 G CA 0.402 45.484 45.100 -0.029 0.000 0.621 161 G HN 0.951 nan 8.290 nan 0.000 0.519 162 G N 0.582 109.239 108.800 -0.237 0.000 2.596 162 G HA2 -0.387 3.573 3.960 0.000 0.000 0.295 162 G HA3 -0.387 3.573 3.960 0.000 0.000 0.295 162 G C 0.841 175.326 174.900 -0.692 0.000 1.240 162 G CA 1.035 45.750 45.100 -0.642 0.000 0.985 162 G HN 1.049 nan 8.290 nan 0.000 0.555 163 N N 0.081 118.535 118.700 -0.409 0.000 2.333 163 N HA -0.014 4.726 4.740 0.000 0.000 0.178 163 N C 2.529 178.004 175.510 -0.057 0.000 1.018 163 N CA 1.688 54.653 53.050 -0.142 0.000 0.882 163 N CB -0.612 37.855 38.487 -0.033 0.000 0.984 163 N HN 0.625 nan 8.380 nan 0.000 0.434 164 T N 2.299 116.825 114.554 -0.048 0.000 2.624 164 T HA -0.252 4.098 4.350 0.000 0.000 0.268 164 T C 1.805 176.517 174.700 0.021 0.000 1.041 164 T CA 2.041 64.143 62.100 0.004 0.000 1.159 164 T CB -0.335 68.546 68.868 0.021 0.000 0.863 164 T HN 0.537 nan 8.240 nan 0.000 0.434 165 K N 1.671 122.079 120.400 0.013 0.000 2.293 165 K HA -0.116 4.204 4.320 0.000 0.000 0.204 165 K C 1.761 178.410 176.600 0.081 0.000 1.045 165 K CA 1.512 57.826 56.287 0.044 0.000 0.933 165 K CB -0.658 31.860 32.500 0.030 0.000 0.736 165 K HN 0.360 nan 8.250 nan 0.000 0.463 166 L N 0.739 122.004 121.223 0.071 0.000 2.592 166 L HA 0.261 4.601 4.340 0.000 0.000 0.227 166 L C 0.790 177.691 176.870 0.051 0.000 1.127 166 L CA -0.533 54.352 54.840 0.074 0.000 0.884 166 L CB -0.000 42.107 42.059 0.081 0.000 1.065 166 L HN 0.184 nan 8.230 nan 0.000 0.457 167 A N 0.590 123.441 122.820 0.052 0.000 2.401 167 A HA 0.622 4.942 4.320 0.000 0.000 0.259 167 A C 0.706 178.316 177.584 0.044 0.000 1.103 167 A CA 0.381 52.450 52.037 0.052 0.000 0.789 167 A CB 0.601 19.634 19.000 0.055 0.000 1.035 167 A HN 0.279 nan 8.150 nan 0.000 0.491 168 A N 2.009 124.851 122.820 0.037 0.000 2.569 168 A HA 0.551 4.871 4.320 0.000 0.000 0.284 168 A C 0.998 178.596 177.584 0.023 0.000 0.948 168 A CA 0.681 52.730 52.037 0.021 0.000 1.007 168 A CB -0.366 18.635 19.000 0.002 0.000 1.232 168 A HN 1.230 nan 8.150 nan 0.000 0.530 169 G N -0.012 108.811 108.800 0.037 0.000 2.593 169 G HA2 0.554 4.514 3.960 0.000 0.000 0.212 169 G HA3 0.554 4.514 3.960 0.000 0.000 0.212 169 G C 0.638 175.565 174.900 0.046 0.000 1.934 169 G CA 0.484 45.608 45.100 0.040 0.000 0.861 169 G HN 1.325 nan 8.290 nan 0.000 0.629 170 G N -1.400 107.436 108.800 0.060 0.000 2.490 170 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 170 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 170 G C -1.509 173.446 174.900 0.091 0.000 1.286 170 G CA -0.244 44.904 45.100 0.080 0.000 0.825 170 G HN 0.755 nan 8.290 nan 0.000 0.479 171 M N 0.839 120.509 119.600 0.118 0.000 2.197 171 M HA 0.490 4.970 4.480 0.000 0.000 0.301 171 M C -1.174 175.188 176.300 0.104 0.000 0.987 171 M CA -0.555 54.802 55.300 0.094 0.000 0.921 171 M CB 1.184 33.831 32.600 0.078 0.000 1.569 171 M HN 0.507 nan 8.290 nan 0.000 0.431 172 N N 3.299 122.043 118.700 0.075 0.000 2.497 172 N HA 0.654 5.394 4.740 0.000 0.000 0.271 172 N C -1.226 174.273 175.510 -0.018 0.000 1.142 172 N CA -0.198 52.896 53.050 0.073 0.000 0.965 172 N CB 1.198 39.727 38.487 0.070 0.000 1.077 172 N HN 0.723 nan 8.380 nan 0.000 0.462 173 A N 1.142 123.928 122.820 -0.057 0.000 2.566 173 A HA 0.721 5.041 4.320 0.000 0.000 0.297 173 A C -1.508 176.070 177.584 -0.009 0.000 1.059 173 A CA -0.647 51.309 52.037 -0.136 0.000 0.691 173 A CB 1.236 20.010 19.000 -0.378 0.000 1.282 173 A HN 0.636 nan 8.150 nan 0.000 0.401 174 A N 1.201 124.025 122.820 0.007 0.000 2.350 174 A HA 0.801 5.121 4.320 0.000 0.000 0.324 174 A C 0.053 177.661 177.584 0.039 0.000 1.118 174 A CA -0.103 51.961 52.037 0.046 0.000 0.783 174 A CB 0.151 19.171 19.000 0.033 0.000 1.236 174 A HN 1.383 nan 8.150 nan 0.000 0.457 175 E N 0.231 120.465 120.200 0.057 0.000 2.264 175 E HA -0.154 4.196 4.350 0.000 0.000 0.223 175 E C 0.079 176.711 176.600 0.054 0.000 1.220 175 E CA 0.880 57.308 56.400 0.047 0.000 0.692 175 E CB -1.790 27.927 29.700 0.027 0.000 1.203 175 E HN 1.013 nan 8.360 nan 0.000 0.384 176 T N -3.659 110.952 114.554 0.096 0.000 2.949 176 T HA 0.468 4.818 4.350 0.000 0.000 0.287 176 T C 1.051 175.815 174.700 0.107 0.000 1.034 176 T CA -0.871 61.297 62.100 0.113 0.000 1.018 176 T CB 1.986 70.998 68.868 0.239 0.000 1.135 176 T HN 0.055 nan 8.240 nan 0.000 0.532 177 K N 0.540 120.998 120.400 0.096 0.000 2.009 177 K HA -0.027 4.293 4.320 0.000 0.000 0.210 177 K C -0.862 175.780 176.600 0.070 0.000 1.049 177 K CA 1.599 57.930 56.287 0.073 0.000 0.929 177 K CB -1.217 31.321 32.500 0.064 0.000 0.714 177 K HN 0.456 nan 8.250 nan 0.000 0.440 178 P HA -0.168 nan 4.420 nan 0.000 0.218 178 P C 0.997 178.300 177.300 0.004 0.000 1.148 178 P CA 1.333 64.454 63.100 0.034 0.000 0.822 178 P CB 0.070 31.784 31.700 0.023 0.000 0.784 179 Q N -0.741 119.085 119.800 0.043 0.000 2.084 179 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 179 Q C 2.172 178.181 176.000 0.016 0.000 0.978 179 Q CA 1.561 57.374 55.803 0.018 0.000 0.844 179 Q CB -0.746 28.027 28.738 0.059 0.000 0.898 179 Q HN 0.136 nan 8.270 nan 0.000 0.426 180 A N 2.036 124.873 122.820 0.028 0.000 1.862 180 A HA -0.336 3.984 4.320 0.000 0.000 0.217 180 A C 1.840 179.430 177.584 0.011 0.000 1.251 180 A CA 2.242 54.291 52.037 0.020 0.000 0.673 180 A CB -0.740 18.275 19.000 0.025 0.000 0.843 180 A HN 0.218 nan 8.150 nan 0.000 0.458 181 K N -0.005 120.401 120.400 0.010 0.000 2.108 181 K HA -0.243 4.077 4.320 0.000 0.000 0.219 181 K C 1.720 178.318 176.600 -0.003 0.000 1.054 181 K CA 2.072 58.361 56.287 0.004 0.000 0.945 181 K CB -1.449 31.052 32.500 0.003 0.000 0.728 181 K HN 0.581 nan 8.250 nan 0.000 0.462 182 L N -0.344 120.873 121.223 -0.010 0.000 2.552 182 L HA 0.022 4.362 4.340 0.000 0.000 0.227 182 L C 1.501 178.365 176.870 -0.009 0.000 1.146 182 L CA 0.710 55.541 54.840 -0.015 0.000 0.858 182 L CB -0.334 41.706 42.059 -0.031 0.000 0.969 182 L HN 0.617 nan 8.230 nan 0.000 0.451 183 G N 0.036 108.834 108.800 -0.003 0.000 2.194 183 G HA2 -0.250 3.711 3.960 0.000 0.000 0.236 183 G HA3 -0.250 3.711 3.960 0.000 0.000 0.236 183 G C 0.368 175.270 174.900 0.002 0.000 0.987 183 G CA -0.330 44.770 45.100 0.000 0.000 0.635 183 G HN 0.221 nan 8.290 nan 0.000 0.520 184 I N 1.883 122.453 120.570 -0.000 0.000 2.556 184 I HA 0.496 4.667 4.170 0.000 0.000 0.284 184 I C 0.784 176.909 176.117 0.013 0.000 1.114 184 I CA 0.833 62.135 61.300 0.004 0.000 1.418 184 I CB 0.850 38.849 38.000 -0.002 0.000 1.394 184 I HN 0.381 nan 8.210 nan 0.000 0.552 185 E N 5.241 125.449 120.200 0.014 0.000 2.207 185 E HA 0.422 4.772 4.350 0.000 0.000 0.250 185 E C -1.194 175.417 176.600 0.020 0.000 0.890 185 E CA -0.842 55.568 56.400 0.017 0.000 0.749 185 E CB 1.655 31.363 29.700 0.013 0.000 1.193 185 E HN 0.669 nan 8.360 nan 0.000 0.423 186 D N 1.175 121.591 120.400 0.026 0.000 2.527 186 D HA 0.500 5.140 4.640 0.000 0.000 0.233 186 D C -0.825 175.491 176.300 0.027 0.000 1.063 186 D CA -0.612 53.405 54.000 0.029 0.000 0.880 186 D CB 1.442 42.266 40.800 0.041 0.000 1.457 186 D HN 0.103 nan 8.370 nan 0.000 0.475 187 K N 2.165 122.578 120.400 0.023 0.000 2.270 187 K HA 0.289 4.609 4.320 0.000 0.000 0.255 187 K C 0.769 177.379 176.600 0.018 0.000 0.936 187 K CA -0.622 55.675 56.287 0.018 0.000 0.809 187 K CB 1.910 34.419 32.500 0.014 0.000 1.131 187 K HN 0.463 nan 8.250 nan 0.000 0.427 188 K N 1.046 121.454 120.400 0.014 0.000 2.059 188 K HA -0.291 4.029 4.320 0.000 0.000 0.212 188 K C 1.716 178.322 176.600 0.010 0.000 1.050 188 K CA 1.862 58.155 56.287 0.010 0.000 0.927 188 K CB 0.163 32.665 32.500 0.004 0.000 0.714 188 K HN 0.392 nan 8.250 nan 0.000 0.447 189 Q N 1.272 121.077 119.800 0.008 0.000 2.119 189 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 189 Q C 1.761 177.766 176.000 0.009 0.000 0.972 189 Q CA 1.339 57.147 55.803 0.007 0.000 0.847 189 Q CB -0.082 28.659 28.738 0.006 0.000 0.903 189 Q HN 0.347 nan 8.270 nan 0.000 0.433 190 I N -0.143 120.434 120.570 0.012 0.000 2.286 190 I HA -0.257 3.913 4.170 0.000 0.000 0.248 190 I C 2.481 178.608 176.117 0.016 0.000 1.115 190 I CA 1.184 62.492 61.300 0.013 0.000 1.392 190 I CB -0.373 37.636 38.000 0.015 0.000 1.065 190 I HN 0.361 nan 8.210 nan 0.000 0.418 191 M N 1.058 120.670 119.600 0.019 0.000 2.080 191 M HA -0.240 4.240 4.480 0.000 0.000 0.260 191 M C 2.399 178.710 176.300 0.019 0.000 1.068 191 M CA 2.065 57.379 55.300 0.023 0.000 1.109 191 M CB -0.097 32.518 32.600 0.026 0.000 1.342 191 M HN 0.136 nan 8.290 nan 0.000 0.405 192 I N 0.297 120.875 120.570 0.013 0.000 2.208 192 I HA -0.351 3.819 4.170 0.000 0.000 0.245 192 I C 1.800 177.921 176.117 0.006 0.000 1.097 192 I CA 1.474 62.779 61.300 0.009 0.000 1.363 192 I CB -1.042 36.961 38.000 0.005 0.000 1.051 192 I HN 0.349 nan 8.210 nan 0.000 0.413 193 D N 0.953 121.357 120.400 0.006 0.000 2.097 193 D HA -0.165 4.475 4.640 0.000 0.000 0.197 193 D C 1.788 178.090 176.300 0.004 0.000 0.984 193 D CA 1.214 55.216 54.000 0.004 0.000 0.826 193 D CB -0.481 40.321 40.800 0.004 0.000 0.973 193 D HN 0.285 nan 8.370 nan 0.000 0.460 194 D N 0.348 120.754 120.400 0.009 0.000 2.116 194 D HA -0.126 4.514 4.640 0.000 0.000 0.193 194 D C 2.033 178.340 176.300 0.011 0.000 0.998 194 D CA 1.426 55.432 54.000 0.011 0.000 0.836 194 D CB -0.495 40.315 40.800 0.017 0.000 0.951 194 D HN 0.175 nan 8.370 nan 0.000 0.449 195 T N 1.115 115.679 114.554 0.017 0.000 2.674 195 T HA -0.123 4.227 4.350 0.000 0.000 0.265 195 T C 2.002 176.705 174.700 0.005 0.000 1.039 195 T CA 1.054 63.168 62.100 0.022 0.000 1.150 195 T CB -0.114 68.772 68.868 0.030 0.000 0.864 195 T HN 0.100 nan 8.240 nan 0.000 0.427 196 M N 1.380 120.978 119.600 -0.004 0.000 2.213 196 M HA -0.069 4.411 4.480 0.000 0.000 0.263 196 M C 2.810 179.100 176.300 -0.017 0.000 1.062 196 M CA 1.729 57.020 55.300 -0.014 0.000 1.105 196 M CB -1.228 31.364 32.600 -0.013 0.000 1.385 196 M HN 0.412 nan 8.290 nan 0.000 0.417 197 K N 0.555 120.948 120.400 -0.011 0.000 2.031 197 K HA 0.052 4.372 4.320 0.000 0.000 0.205 197 K C 2.275 178.862 176.600 -0.020 0.000 1.049 197 K CA 1.585 57.864 56.287 -0.014 0.000 0.939 197 K CB -1.920 30.575 32.500 -0.009 0.000 0.717 197 K HN 0.524 nan 8.250 nan 0.000 0.438 198 G N 0.760 109.551 108.800 -0.015 0.000 2.469 198 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 198 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 198 G C 1.663 176.540 174.900 -0.038 0.000 1.136 198 G CA 1.069 46.157 45.100 -0.020 0.000 0.759 198 G HN 0.809 nan 8.290 nan 0.000 0.562 199 G N -0.658 108.117 108.800 -0.042 0.000 3.327 199 G HA2 0.323 4.284 3.960 0.000 0.000 0.240 199 G HA3 0.323 4.284 3.960 0.000 0.000 0.240 199 G C 0.690 175.525 174.900 -0.109 0.000 1.222 199 G CA -0.197 44.855 45.100 -0.079 0.000 0.871 199 G HN 0.374 nan 8.290 nan 0.000 0.525 200 R N 0.432 120.883 120.500 -0.081 0.000 3.422 200 R HA -0.181 4.159 4.340 0.000 0.000 0.267 200 R C 0.502 176.761 176.300 -0.068 0.000 1.074 200 R CA 0.660 56.714 56.100 -0.076 0.000 0.718 200 R CB -2.288 27.948 30.300 -0.106 0.000 1.157 200 R HN 0.698 nan 8.270 nan 0.000 0.440 201 N N -0.489 118.180 118.700 -0.052 0.000 2.701 201 N HA -0.266 4.475 4.740 0.000 0.000 0.257 201 N C 0.785 176.266 175.510 -0.048 0.000 0.969 201 N CA 1.384 54.409 53.050 -0.041 0.000 0.786 201 N CB -0.844 37.627 38.487 -0.027 0.000 0.917 201 N HN 0.748 nan 8.380 nan 0.000 0.541 202 I N -2.856 117.670 120.570 -0.073 0.000 4.057 202 I HA 0.054 4.224 4.170 0.000 0.000 0.334 202 I C 0.192 176.276 176.117 -0.056 0.000 1.308 202 I CA -0.279 60.980 61.300 -0.068 0.000 1.125 202 I CB 0.189 38.129 38.000 -0.099 0.000 1.034 202 I HN -0.117 nan 8.210 nan 0.000 0.401 203 N N 2.517 121.181 118.700 -0.060 0.000 2.297 203 N HA -0.030 4.711 4.740 0.000 0.000 0.232 203 N C -0.292 175.190 175.510 -0.046 0.000 1.311 203 N CA 0.031 53.045 53.050 -0.059 0.000 0.897 203 N CB 0.053 38.500 38.487 -0.066 0.000 1.137 203 N HN 0.182 nan 8.380 nan 0.000 0.449 204 D N -0.352 120.016 120.400 -0.053 0.000 2.380 204 D HA 0.228 4.869 4.640 0.000 0.000 0.230 204 D C -1.787 174.494 176.300 -0.031 0.000 1.154 204 D CA -2.187 51.789 54.000 -0.040 0.000 0.859 204 D CB 0.828 41.597 40.800 -0.051 0.000 1.045 204 D HN 0.149 nan 8.370 nan 0.000 0.495 205 P HA -0.188 nan 4.420 nan 0.000 0.216 205 P C 1.028 178.326 177.300 -0.003 0.000 1.154 205 P CA 1.173 64.266 63.100 -0.012 0.000 0.865 205 P CB 0.408 32.103 31.700 -0.009 0.000 0.789 206 E N -0.648 119.552 120.200 0.001 0.000 2.077 206 E HA -0.123 4.227 4.350 0.000 0.000 0.193 206 E C 2.186 178.809 176.600 0.038 0.000 0.989 206 E CA 1.028 57.437 56.400 0.015 0.000 0.800 206 E CB -1.029 28.679 29.700 0.013 0.000 0.746 206 E HN 0.321 nan 8.360 nan 0.000 0.452 207 L N 0.630 121.868 121.223 0.025 0.000 1.994 207 L HA -0.155 4.185 4.340 0.000 0.000 0.208 207 L C 2.574 179.490 176.870 0.077 0.000 1.071 207 L CA 0.973 55.848 54.840 0.059 0.000 0.745 207 L CB -0.710 41.309 42.059 -0.066 0.000 0.892 207 L HN -0.008 nan 8.230 nan 0.000 0.431 208 V N -0.091 119.831 119.914 0.014 0.000 2.568 208 V HA -0.277 3.844 4.120 0.000 0.000 0.253 208 V C 2.433 178.541 176.094 0.024 0.000 1.072 208 V CA 1.626 63.934 62.300 0.012 0.000 1.084 208 V CB -0.721 31.096 31.823 -0.010 0.000 0.676 208 V HN 0.440 nan 8.190 nan 0.000 0.469 209 K N -0.042 120.372 120.400 0.023 0.000 2.001 209 K HA -0.088 4.232 4.320 0.000 0.000 0.208 209 K C 2.120 178.723 176.600 0.006 0.000 1.048 209 K CA 1.369 57.663 56.287 0.012 0.000 0.932 209 K CB -0.429 32.076 32.500 0.008 0.000 0.715 209 K HN 0.343 nan 8.250 nan 0.000 0.437 210 V N 2.479 122.404 119.914 0.018 0.000 2.392 210 V HA -0.258 3.862 4.120 0.000 0.000 0.249 210 V C 2.291 178.343 176.094 -0.068 0.000 1.059 210 V CA 1.445 63.727 62.300 -0.030 0.000 1.051 210 V CB -0.504 31.308 31.823 -0.018 0.000 0.658 210 V HN 0.337 nan 8.190 nan 0.000 0.455 211 L N -0.038 121.187 121.223 0.004 0.000 1.956 211 L HA -0.281 4.059 4.340 0.000 0.000 0.216 211 L C 2.653 179.512 176.870 -0.018 0.000 1.073 211 L CA 2.442 57.289 54.840 0.011 0.000 0.762 211 L CB -0.695 41.405 42.059 0.068 0.000 0.889 211 L HN 0.392 nan 8.230 nan 0.000 0.433 212 A N -0.354 122.464 122.820 -0.003 0.000 1.877 212 A HA -0.220 4.101 4.320 0.000 0.000 0.216 212 A C 1.821 179.393 177.584 -0.020 0.000 1.186 212 A CA 1.940 53.975 52.037 -0.004 0.000 0.620 212 A CB -0.649 18.355 19.000 0.005 0.000 0.822 212 A HN 0.554 nan 8.150 nan 0.000 0.443 213 N N 0.070 118.754 118.700 -0.027 0.000 2.459 213 N HA -0.050 4.691 4.740 0.000 0.000 0.181 213 N C 0.724 176.202 175.510 -0.053 0.000 1.046 213 N CA 0.930 53.960 53.050 -0.033 0.000 0.904 213 N CB -0.264 38.205 38.487 -0.030 0.000 0.964 213 N HN 0.485 nan 8.380 nan 0.000 0.444 214 N N -1.014 117.639 118.700 -0.078 0.000 2.250 214 N HA 0.010 4.750 4.740 0.000 0.000 0.190 214 N C 1.554 177.010 175.510 -0.089 0.000 1.116 214 N CA 0.227 53.215 53.050 -0.104 0.000 0.881 214 N CB 0.085 38.472 38.487 -0.167 0.000 1.006 214 N HN 0.122 nan 8.380 nan 0.000 0.491 215 S N -0.218 115.438 115.700 -0.073 0.000 2.380 215 S HA -0.235 4.235 4.470 0.000 0.000 0.229 215 S C 2.117 176.675 174.600 -0.070 0.000 1.050 215 S CA 1.955 60.115 58.200 -0.066 0.000 1.100 215 S CB -0.941 62.226 63.200 -0.055 0.000 0.984 215 S HN 0.180 nan 8.310 nan 0.000 0.434 216 S N 1.457 117.123 115.700 -0.056 0.000 2.383 216 S HA -0.154 4.316 4.470 0.000 0.000 0.229 216 S C 1.610 176.200 174.600 -0.018 0.000 1.030 216 S CA 1.546 59.722 58.200 -0.040 0.000 1.002 216 S CB -0.956 62.237 63.200 -0.012 0.000 0.829 216 S HN 0.608 nan 8.310 nan 0.000 0.467 217 D N 0.546 120.931 120.400 -0.024 0.000 2.178 217 D HA -0.055 4.585 4.640 0.000 0.000 0.202 217 D C 2.258 178.583 176.300 0.041 0.000 0.974 217 D CA 1.335 55.330 54.000 -0.009 0.000 0.841 217 D CB -0.390 40.376 40.800 -0.057 0.000 0.953 217 D HN 0.602 nan 8.370 nan 0.000 0.478 218 S N 0.356 116.072 115.700 0.027 0.000 2.406 218 S HA -0.075 4.395 4.470 0.000 0.000 0.228 218 S C 2.038 176.738 174.600 0.166 0.000 1.020 218 S CA 0.198 58.480 58.200 0.136 0.000 0.965 218 S CB -0.139 63.088 63.200 0.045 0.000 0.798 218 S HN 0.045 nan 8.310 nan 0.000 0.488 219 I N 2.680 123.283 120.570 0.055 0.000 2.361 219 I HA -0.101 4.069 4.170 0.000 0.000 0.251 219 I C 1.727 177.897 176.117 0.088 0.000 1.133 219 I CA 1.346 62.666 61.300 0.034 0.000 1.413 219 I CB -1.337 36.618 38.000 -0.075 0.000 1.073 219 I HN 0.291 nan 8.210 nan 0.000 0.424 220 D N -0.799 119.663 120.400 0.103 0.000 2.183 220 D HA -0.197 4.443 4.640 0.000 0.000 0.203 220 D C 1.893 178.297 176.300 0.174 0.000 0.969 220 D CA 0.643 54.712 54.000 0.115 0.000 0.842 220 D CB -0.185 40.670 40.800 0.092 0.000 0.957 220 D HN 0.343 nan 8.370 nan 0.000 0.484 221 W N 1.030 122.325 121.300 -0.007 0.000 2.388 221 W HA 0.032 4.692 4.660 0.000 0.000 0.294 221 W C 1.726 178.244 176.519 -0.001 0.000 1.212 221 W CA 0.843 58.184 57.345 -0.008 0.000 1.271 221 W CB -0.432 29.018 29.460 -0.017 0.000 1.126 221 W HN -0.062 nan 8.180 nan 0.000 0.535 222 L N -0.781 120.465 121.223 0.039 0.000 2.072 222 L HA -0.184 4.156 4.340 0.000 0.000 0.205 222 L C 2.449 179.283 176.870 -0.060 0.000 1.079 222 L CA 1.704 56.476 54.840 -0.112 0.000 0.752 222 L CB -1.189 40.867 42.059 -0.005 0.000 0.906 222 L HN -0.171 nan 8.230 nan 0.000 0.436 223 T N -0.856 113.712 114.554 0.022 0.000 2.746 223 T HA -0.201 4.150 4.350 0.000 0.000 0.267 223 T C 2.118 176.820 174.700 0.003 0.000 1.039 223 T CA 1.783 63.902 62.100 0.032 0.000 1.142 223 T CB -0.136 68.768 68.868 0.061 0.000 0.866 223 T HN 0.497 nan 8.240 nan 0.000 0.444 224 S N 0.697 116.398 115.700 0.002 0.000 2.399 224 S HA -0.073 4.398 4.470 0.000 0.000 0.231 224 S C 1.990 176.554 174.600 -0.059 0.000 1.022 224 S CA 1.146 59.343 58.200 -0.005 0.000 0.983 224 S CB -0.466 62.759 63.200 0.042 0.000 0.803 224 S HN 0.416 nan 8.310 nan 0.000 0.480 225 M N 0.722 120.237 119.600 -0.142 0.000 2.659 225 M HA 0.223 4.703 4.480 0.000 0.000 0.243 225 M C 1.407 177.636 176.300 -0.118 0.000 1.111 225 M CA 0.880 56.069 55.300 -0.185 0.000 1.070 225 M CB 0.071 32.462 32.600 -0.348 0.000 1.525 225 M HN 0.674 nan 8.290 nan 0.000 0.517 226 G N -0.600 108.161 108.800 -0.064 0.000 2.163 226 G HA2 -0.122 3.838 3.960 0.000 0.000 0.213 226 G HA3 -0.122 3.838 3.960 0.000 0.000 0.213 226 G C 0.078 174.987 174.900 0.015 0.000 0.991 226 G CA -0.115 44.971 45.100 -0.023 0.000 0.653 226 G HN 0.690 nan 8.290 nan 0.000 0.518 227 A N -0.110 122.717 122.820 0.013 0.000 2.279 227 A HA 0.681 5.001 4.320 0.000 0.000 0.303 227 A C -0.095 177.632 177.584 0.238 0.000 1.108 227 A CA 0.428 52.558 52.037 0.156 0.000 0.830 227 A CB 0.955 19.964 19.000 0.015 0.000 1.106 227 A HN 0.701 nan 8.150 nan 0.000 0.493 228 D N 1.322 121.943 120.400 0.369 0.000 2.461 228 D HA 0.409 5.049 4.640 0.000 0.000 0.240 228 D C -0.277 176.072 176.300 0.081 0.000 1.094 228 D CA -0.295 53.772 54.000 0.111 0.000 0.868 228 D CB 0.475 41.266 40.800 -0.016 0.000 1.062 228 D HN 0.182 nan 8.370 nan 0.000 0.530 229 M N 3.100 122.768 119.600 0.113 0.000 2.756 229 M HA 0.106 4.586 4.480 0.000 0.000 0.320 229 M C 1.153 177.527 176.300 0.124 0.000 1.245 229 M CA 0.014 55.399 55.300 0.143 0.000 0.972 229 M CB -0.312 32.397 32.600 0.181 0.000 1.327 229 M HN 0.474 nan 8.290 nan 0.000 0.505 230 T N -3.727 110.856 114.554 0.049 0.000 3.107 230 T HA 0.076 4.426 4.350 0.000 0.000 0.249 230 T C 0.280 174.954 174.700 -0.043 0.000 1.096 230 T CA -0.098 62.009 62.100 0.012 0.000 1.012 230 T CB 0.046 68.918 68.868 0.007 0.000 0.977 230 T HN 0.246 nan 8.240 nan 0.000 0.527 231 D N 1.259 121.627 120.400 -0.053 0.000 2.274 231 D HA 0.437 5.078 4.640 0.000 0.000 0.239 231 D C -0.856 175.371 176.300 -0.121 0.000 1.104 231 D CA -0.440 53.517 54.000 -0.072 0.000 0.840 231 D CB 1.350 42.119 40.800 -0.053 0.000 1.100 231 D HN 0.032 nan 8.370 nan 0.000 0.477 232 V N 3.471 123.295 119.914 -0.150 0.000 2.459 232 V HA 0.867 4.987 4.120 0.000 0.000 0.295 232 V C 0.938 176.971 176.094 -0.102 0.000 1.029 232 V CA -0.482 61.696 62.300 -0.203 0.000 0.874 232 V CB 1.349 33.003 31.823 -0.281 0.000 0.985 232 V HN 0.678 nan 8.190 nan 0.000 0.438 233 G N 3.488 112.250 108.800 -0.065 0.000 3.105 233 G HA2 0.735 4.696 3.960 0.000 0.000 0.277 233 G HA3 0.735 4.696 3.960 0.000 0.000 0.277 233 G C -1.236 173.660 174.900 -0.008 0.000 1.375 233 G CA -0.987 44.096 45.100 -0.028 0.000 0.962 233 G HN 0.713 nan 8.290 nan 0.000 0.541 234 R N -0.884 119.618 120.500 0.004 0.000 2.589 234 R HA 0.780 5.120 4.340 0.000 0.000 0.293 234 R C -0.568 175.744 176.300 0.019 0.000 0.963 234 R CA -0.436 55.672 56.100 0.014 0.000 0.905 234 R CB 1.361 31.667 30.300 0.011 0.000 1.144 234 R HN 0.407 nan 8.270 nan 0.000 0.459 235 M N 2.244 121.860 119.600 0.025 0.000 2.591 235 M HA 0.410 4.891 4.480 0.000 0.000 0.306 235 M C 0.135 176.447 176.300 0.021 0.000 1.190 235 M CA -1.156 54.160 55.300 0.027 0.000 0.889 235 M CB 2.320 34.942 32.600 0.036 0.000 1.728 235 M HN 0.934 nan 8.290 nan 0.000 0.458 236 G N -0.138 108.671 108.800 0.015 0.000 2.554 236 G HA2 0.399 4.359 3.960 0.000 0.000 0.238 236 G HA3 0.399 4.359 3.960 0.000 0.000 0.238 236 G C 0.859 175.763 174.900 0.008 0.000 1.259 236 G CA 0.599 45.703 45.100 0.007 0.000 0.843 236 G HN 1.101 nan 8.290 nan 0.000 0.582 237 G N -0.271 108.532 108.800 0.005 0.000 2.225 237 G HA2 0.144 4.104 3.960 0.000 0.000 0.254 237 G HA3 0.144 4.104 3.960 0.000 0.000 0.254 237 G C 0.609 175.516 174.900 0.011 0.000 0.988 237 G CA 0.726 45.828 45.100 0.005 0.000 0.625 237 G HN 1.982 nan 8.290 nan 0.000 0.527 238 A N 0.372 123.202 122.820 0.016 0.000 2.312 238 A HA 0.787 5.107 4.320 0.000 0.000 0.326 238 A C 1.236 178.831 177.584 0.018 0.000 1.172 238 A CA 0.938 52.988 52.037 0.022 0.000 0.821 238 A CB 1.096 20.115 19.000 0.031 0.000 1.166 238 A HN 1.499 nan 8.150 nan 0.000 0.493 239 S N 0.439 116.149 115.700 0.018 0.000 2.605 239 S HA 0.381 4.851 4.470 0.000 0.000 0.217 239 S C 0.101 174.711 174.600 0.017 0.000 0.958 239 S CA 0.058 58.267 58.200 0.015 0.000 0.919 239 S CB -0.503 62.705 63.200 0.013 0.000 0.780 239 S HN 0.683 nan 8.310 nan 0.000 0.507 240 V N 1.402 121.329 119.914 0.022 0.000 2.969 240 V HA 0.327 4.447 4.120 0.000 0.000 0.304 240 V C -1.181 174.930 176.094 0.028 0.000 1.192 240 V CA -1.168 61.146 62.300 0.023 0.000 0.962 240 V CB 1.907 33.747 31.823 0.028 0.000 1.045 240 V HN 0.140 nan 8.190 nan 0.000 0.428 241 N N 3.303 122.014 118.700 0.018 0.000 2.412 241 N HA 0.197 4.938 4.740 0.000 0.000 0.279 241 N C 0.717 176.236 175.510 0.015 0.000 1.287 241 N CA 0.209 53.263 53.050 0.007 0.000 0.948 241 N CB -0.063 38.418 38.487 -0.011 0.000 1.255 241 N HN 0.735 nan 8.380 nan 0.000 0.485 242 R N -0.349 120.178 120.500 0.046 0.000 2.518 242 R HA 0.213 4.553 4.340 0.000 0.000 0.419 242 R C -0.605 175.841 176.300 0.243 0.000 0.902 242 R CA -0.425 55.758 56.100 0.138 0.000 1.146 242 R CB -0.156 30.229 30.300 0.142 0.000 1.652 242 R HN 0.104 nan 8.270 nan 0.000 0.555 243 S N 2.039 117.811 115.700 0.120 0.000 2.681 243 S HA 0.198 4.668 4.470 0.000 0.000 0.313 243 S C -0.817 173.854 174.600 0.118 0.000 1.137 243 S CA -0.464 57.821 58.200 0.142 0.000 1.045 243 S CB -0.256 62.984 63.200 0.067 0.000 1.208 243 S HN 0.346 nan 8.310 nan 0.000 0.523 244 H N 3.670 122.758 119.070 0.030 0.000 2.764 244 H HA 0.509 5.065 4.556 0.000 0.000 0.341 244 H C 0.736 176.083 175.328 0.031 0.000 1.072 244 H CA -0.016 56.050 56.048 0.030 0.000 1.444 244 H CB 0.428 30.214 29.762 0.041 0.000 1.458 244 H HN 0.584 nan 8.280 nan 0.000 0.572 245 R N 2.344 122.904 120.500 0.099 0.000 2.692 245 R HA 0.438 4.778 4.340 0.000 0.000 0.269 245 R C -3.402 172.896 176.300 -0.003 0.000 1.030 245 R CA -2.202 53.928 56.100 0.050 0.000 0.882 245 R CB 1.285 31.596 30.300 0.018 0.000 1.250 245 R HN 0.348 nan 8.270 nan 0.000 0.465 246 P HA 0.047 nan 4.420 nan 0.000 0.274 246 P C 0.163 177.393 177.300 -0.116 0.000 1.237 246 P CA -0.168 62.829 63.100 -0.171 0.000 0.793 246 P CB 0.973 32.395 31.700 -0.463 0.000 0.977 247 T N 0.415 114.906 114.554 -0.104 0.000 2.635 247 T HA -0.041 4.309 4.350 0.000 0.000 0.267 247 T C 1.214 175.869 174.700 -0.074 0.000 1.040 247 T CA 1.971 64.028 62.100 -0.072 0.000 1.156 247 T CB -0.654 68.180 68.868 -0.057 0.000 0.863 247 T HN 0.750 nan 8.240 nan 0.000 0.430 248 G N -1.819 106.926 108.800 -0.092 0.000 3.111 248 G HA2 0.459 4.420 3.960 0.000 0.000 0.158 248 G HA3 0.459 4.420 3.960 0.000 0.000 0.158 248 G C 0.764 175.608 174.900 -0.093 0.000 1.161 248 G CA 0.212 45.266 45.100 -0.076 0.000 1.025 248 G HN 0.758 nan 8.290 nan 0.000 0.619 249 G N -0.830 107.933 108.800 -0.061 0.000 2.304 249 G HA2 0.207 4.167 3.960 0.000 0.000 0.252 249 G HA3 0.207 4.167 3.960 0.000 0.000 0.252 249 G C 1.113 176.003 174.900 -0.017 0.000 1.014 249 G CA 1.539 46.613 45.100 -0.042 0.000 0.619 249 G HN 2.595 nan 8.290 nan 0.000 0.525 250 A N -1.400 121.402 122.820 -0.030 0.000 3.669 250 A HA 0.566 4.886 4.320 0.000 0.000 0.233 250 A C 1.484 179.067 177.584 -0.002 0.000 1.284 250 A CA 1.216 53.241 52.037 -0.020 0.000 0.821 250 A CB -1.529 17.470 19.000 -0.002 0.000 0.998 250 A HN 3.041 nan 8.150 nan 0.000 0.536 251 G N -2.060 106.740 108.800 0.000 0.000 2.944 251 G HA2 0.417 4.377 3.960 0.000 0.000 0.471 251 G HA3 0.417 4.377 3.960 0.000 0.000 0.471 251 G C 0.445 175.392 174.900 0.078 0.000 1.388 251 G CA 0.240 45.356 45.100 0.026 0.000 1.087 251 G HN 1.715 nan 8.290 nan 0.000 0.596 252 V N 1.888 121.847 119.914 0.075 0.000 2.255 252 V HA 0.010 4.130 4.120 0.000 0.000 0.247 252 V C 3.009 179.174 176.094 0.118 0.000 1.051 252 V CA 2.934 65.305 62.300 0.119 0.000 1.018 252 V CB -1.431 30.452 31.823 0.100 0.000 0.641 252 V HN 1.543 nan 8.190 nan 0.000 0.445 253 G N 0.389 109.239 108.800 0.084 0.000 2.587 253 G HA2 -0.257 3.704 3.960 0.000 0.000 0.217 253 G HA3 -0.257 3.704 3.960 0.000 0.000 0.217 253 G C 1.796 176.742 174.900 0.077 0.000 1.240 253 G CA 2.174 47.317 45.100 0.072 0.000 0.794 253 G HN 0.882 nan 8.290 nan 0.000 0.580 254 A N 0.281 123.154 122.820 0.088 0.000 1.903 254 A HA -0.239 4.082 4.320 0.000 0.000 0.219 254 A C 2.159 179.805 177.584 0.103 0.000 1.191 254 A CA 2.494 54.587 52.037 0.092 0.000 0.638 254 A CB -0.990 18.078 19.000 0.113 0.000 0.823 254 A HN 0.623 nan 8.150 nan 0.000 0.451 255 H N -0.400 118.688 119.070 0.029 0.000 2.290 255 H HA -0.098 4.458 4.556 0.000 0.000 0.298 255 H C 1.893 177.236 175.328 0.024 0.000 1.087 255 H CA 2.214 58.277 56.048 0.024 0.000 1.291 255 H CB -0.310 29.465 29.762 0.021 0.000 1.369 255 H HN 0.142 nan 8.280 nan 0.000 0.492 256 V N 0.661 120.549 119.914 -0.044 0.000 2.358 256 V HA -0.198 3.922 4.120 0.000 0.000 0.246 256 V C 2.783 178.838 176.094 -0.064 0.000 1.047 256 V CA 1.466 63.706 62.300 -0.100 0.000 1.035 256 V CB -1.342 30.486 31.823 0.007 0.000 0.658 256 V HN 0.680 nan 8.190 nan 0.000 0.452 257 A N -0.231 122.588 122.820 -0.001 0.000 1.903 257 A HA -0.383 3.937 4.320 0.000 0.000 0.219 257 A C 2.192 179.816 177.584 0.067 0.000 1.191 257 A CA 2.675 54.735 52.037 0.039 0.000 0.638 257 A CB -0.664 18.355 19.000 0.031 0.000 0.823 257 A HN 0.541 nan 8.150 nan 0.000 0.451 258 Q N -0.283 119.523 119.800 0.010 0.000 2.020 258 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 258 Q C 2.160 178.171 176.000 0.018 0.000 0.982 258 Q CA 2.488 58.305 55.803 0.023 0.000 0.838 258 Q CB -0.770 27.954 28.738 -0.024 0.000 0.899 258 Q HN 0.699 nan 8.270 nan 0.000 0.423 259 V N -0.731 119.105 119.914 -0.129 0.000 2.295 259 V HA -0.209 3.911 4.120 0.000 0.000 0.246 259 V C 2.053 178.089 176.094 -0.096 0.000 1.049 259 V CA 1.976 64.188 62.300 -0.146 0.000 1.024 259 V CB -0.615 31.058 31.823 -0.250 0.000 0.648 259 V HN 0.447 nan 8.190 nan 0.000 0.447 260 L N -0.810 120.358 121.223 -0.091 0.000 2.079 260 L HA -0.176 4.164 4.340 0.000 0.000 0.210 260 L C 2.628 179.491 176.870 -0.011 0.000 1.081 260 L CA 2.466 57.254 54.840 -0.087 0.000 0.752 260 L CB -0.829 41.196 42.059 -0.055 0.000 0.896 260 L HN 0.681 nan 8.230 nan 0.000 0.433 261 W N 1.919 123.171 121.300 -0.079 0.000 2.333 261 W HA -0.231 4.429 4.660 0.000 0.000 0.316 261 W C 1.992 178.481 176.519 -0.049 0.000 1.215 261 W CA 1.920 59.236 57.345 -0.049 0.000 1.278 261 W CB -0.229 29.208 29.460 -0.038 0.000 1.154 261 W HN 0.275 nan 8.180 nan 0.000 0.486 262 D N -0.025 120.465 120.400 0.149 0.000 2.117 262 D HA -0.208 4.432 4.640 0.000 0.000 0.197 262 D C 1.778 178.027 176.300 -0.084 0.000 0.987 262 D CA 1.426 55.449 54.000 0.039 0.000 0.829 262 D CB -0.843 40.002 40.800 0.075 0.000 0.961 262 D HN 0.360 nan 8.370 nan 0.000 0.460 263 N N 0.853 119.490 118.700 -0.104 0.000 2.188 263 N HA -0.083 4.657 4.740 0.000 0.000 0.184 263 N C 1.876 177.298 175.510 -0.147 0.000 1.018 263 N CA 0.906 53.881 53.050 -0.125 0.000 0.858 263 N CB 0.057 38.451 38.487 -0.155 0.000 0.989 263 N HN 0.084 nan 8.380 nan 0.000 0.426 264 A N 1.529 124.233 122.820 -0.193 0.000 1.865 264 A HA -0.111 4.209 4.320 0.000 0.000 0.217 264 A C 2.594 180.027 177.584 -0.251 0.000 1.191 264 A CA 1.386 53.292 52.037 -0.217 0.000 0.623 264 A CB -0.973 17.869 19.000 -0.264 0.000 0.826 264 A HN 0.076 nan 8.150 nan 0.000 0.444 265 V N 0.438 120.129 119.914 -0.373 0.000 2.255 265 V HA -0.317 3.803 4.120 0.000 0.000 0.247 265 V C 2.548 178.544 176.094 -0.163 0.000 1.051 265 V CA 2.439 64.549 62.300 -0.318 0.000 1.018 265 V CB -0.708 30.870 31.823 -0.408 0.000 0.641 265 V HN 0.656 nan 8.190 nan 0.000 0.445 266 K N -0.049 120.276 120.400 -0.125 0.000 2.173 266 K HA -0.222 4.098 4.320 0.000 0.000 0.207 266 K C 1.882 178.443 176.600 -0.066 0.000 1.046 266 K CA 1.660 57.902 56.287 -0.075 0.000 0.929 266 K CB -0.089 32.373 32.500 -0.064 0.000 0.720 266 K HN 0.426 nan 8.250 nan 0.000 0.453 267 R N -1.068 119.387 120.500 -0.076 0.000 2.388 267 R HA 0.090 4.431 4.340 0.000 0.000 0.247 267 R C 0.570 176.840 176.300 -0.050 0.000 0.931 267 R CA 0.448 56.518 56.100 -0.051 0.000 1.082 267 R CB 0.699 30.976 30.300 -0.039 0.000 1.135 267 R HN 0.353 nan 8.270 nan 0.000 0.525 268 G N 1.410 110.172 108.800 -0.064 0.000 2.182 268 G HA2 -0.269 3.692 3.960 0.000 0.000 0.248 268 G HA3 -0.269 3.692 3.960 0.000 0.000 0.248 268 G C 0.162 175.024 174.900 -0.064 0.000 1.042 268 G CA 0.143 45.210 45.100 -0.055 0.000 0.775 268 G HN 0.277 nan 8.290 nan 0.000 0.501 269 T N 0.579 115.073 114.554 -0.099 0.000 2.926 269 T HA 0.349 4.699 4.350 0.000 0.000 0.307 269 T C 0.322 174.974 174.700 -0.080 0.000 1.059 269 T CA 0.761 62.808 62.100 -0.089 0.000 1.122 269 T CB 1.220 70.013 68.868 -0.126 0.000 0.972 269 T HN 0.358 nan 8.240 nan 0.000 0.545 270 D N 2.709 123.085 120.400 -0.040 0.000 2.428 270 D HA 0.221 4.862 4.640 0.000 0.000 0.221 270 D C -0.461 175.833 176.300 -0.009 0.000 1.123 270 D CA -0.473 53.517 54.000 -0.016 0.000 0.869 270 D CB -0.146 40.662 40.800 0.013 0.000 1.032 270 D HN 0.363 nan 8.370 nan 0.000 0.506 271 I N 4.224 124.775 120.570 -0.032 0.000 2.315 271 I HA 0.330 4.500 4.170 0.000 0.000 0.291 271 I C 0.503 176.663 176.117 0.071 0.000 1.006 271 I CA -0.646 60.649 61.300 -0.007 0.000 1.265 271 I CB 0.947 38.868 38.000 -0.131 0.000 1.387 271 I HN 0.067 nan 8.210 nan 0.000 0.475 272 R N 6.832 127.396 120.500 0.107 0.000 2.409 272 R HA 0.588 4.928 4.340 0.000 0.000 0.313 272 R C -0.716 175.675 176.300 0.153 0.000 0.953 272 R CA -0.690 55.493 56.100 0.138 0.000 0.849 272 R CB 1.792 32.186 30.300 0.156 0.000 1.171 272 R HN 0.519 nan 8.270 nan 0.000 0.458 273 L N 1.876 123.199 121.223 0.166 0.000 2.490 273 L HA 0.220 4.560 4.340 0.000 0.000 0.245 273 L C 0.636 177.596 176.870 0.150 0.000 1.185 273 L CA -0.774 54.162 54.840 0.160 0.000 0.813 273 L CB 0.337 42.490 42.059 0.156 0.000 1.233 273 L HN 0.757 nan 8.230 nan 0.000 0.489 274 N N -0.217 118.565 118.700 0.136 0.000 2.677 274 N HA -0.175 4.565 4.740 0.000 0.000 0.249 274 N C -0.589 174.953 175.510 0.054 0.000 1.073 274 N CA 0.809 53.917 53.050 0.097 0.000 0.737 274 N CB -1.143 37.431 38.487 0.146 0.000 0.999 274 N HN 0.450 nan 8.380 nan 0.000 0.543 275 S N 0.335 116.080 115.700 0.075 0.000 2.667 275 S HA 0.256 4.726 4.470 0.000 0.000 0.304 275 S C 0.300 174.917 174.600 0.028 0.000 1.135 275 S CA -0.733 57.503 58.200 0.060 0.000 1.125 275 S CB 2.099 65.361 63.200 0.104 0.000 0.996 275 S HN 0.191 nan 8.310 nan 0.000 0.474 276 R N 3.209 123.707 120.500 -0.003 0.000 2.196 276 R HA 0.332 4.672 4.340 0.000 0.000 0.340 276 R C -0.553 175.745 176.300 -0.004 0.000 1.043 276 R CA -0.313 55.791 56.100 0.008 0.000 0.883 276 R CB 0.432 30.729 30.300 -0.005 0.000 1.078 276 R HN 0.413 nan 8.270 nan 0.000 0.462 277 V N 5.872 125.788 119.914 0.002 0.000 2.617 277 V HA -0.071 4.049 4.120 0.000 0.000 0.304 277 V C 1.223 177.326 176.094 0.015 0.000 1.040 277 V CA 0.497 62.793 62.300 -0.008 0.000 1.149 277 V CB 1.247 33.071 31.823 0.001 0.000 0.914 277 V HN 0.763 nan 8.190 nan 0.000 0.487 278 V N 2.076 122.002 119.914 0.020 0.000 3.451 278 V HA 0.507 4.627 4.120 0.000 0.000 0.288 278 V C 0.402 176.500 176.094 0.007 0.000 1.502 278 V CA -0.096 62.222 62.300 0.030 0.000 1.026 278 V CB -0.069 31.799 31.823 0.075 0.000 0.840 278 V HN 0.761 nan 8.190 nan 0.000 0.437 279 R N -0.060 120.438 120.500 -0.005 0.000 2.566 279 R HA 0.670 5.011 4.340 0.000 0.000 0.271 279 R C -1.905 174.387 176.300 -0.014 0.000 1.071 279 R CA -0.643 55.447 56.100 -0.017 0.000 0.915 279 R CB 2.355 32.633 30.300 -0.036 0.000 1.228 279 R HN 0.292 nan 8.270 nan 0.000 0.449 280 I N 4.249 124.813 120.570 -0.010 0.000 2.499 280 I HA 0.312 4.482 4.170 0.000 0.000 0.296 280 I C -0.332 175.780 176.117 -0.007 0.000 0.992 280 I CA -0.533 60.764 61.300 -0.005 0.000 1.297 280 I CB 1.330 39.328 38.000 -0.002 0.000 1.410 280 I HN 0.414 nan 8.210 nan 0.000 0.507 281 L N 6.075 127.297 121.223 -0.001 0.000 2.309 281 L HA 0.491 4.832 4.340 0.000 0.000 0.282 281 L C -0.162 176.712 176.870 0.007 0.000 1.036 281 L CA -0.429 54.411 54.840 -0.000 0.000 0.806 281 L CB 1.372 43.432 42.059 0.001 0.000 1.220 281 L HN 0.629 nan 8.230 nan 0.000 0.429 282 E N 0.715 120.916 120.200 0.003 0.000 2.450 282 E HA 0.342 4.692 4.350 0.000 0.000 0.248 282 E C -1.138 175.468 176.600 0.010 0.000 0.930 282 E CA -0.570 55.834 56.400 0.008 0.000 0.854 282 E CB 1.796 31.496 29.700 0.000 0.000 1.355 282 E HN 0.693 nan 8.360 nan 0.000 0.402 283 D N -0.837 119.571 120.400 0.013 0.000 3.543 283 D HA 0.356 4.996 4.640 0.000 0.000 0.249 283 D C 0.751 177.056 176.300 0.010 0.000 1.444 283 D CA 0.113 54.121 54.000 0.013 0.000 1.032 283 D CB -0.653 40.160 40.800 0.021 0.000 1.283 283 D HN 0.399 nan 8.370 nan 0.000 0.639 284 A N 0.430 123.257 122.820 0.011 0.000 1.904 284 A HA 0.264 4.584 4.320 0.000 0.000 0.207 284 A C 1.830 179.418 177.584 0.008 0.000 1.231 284 A CA 2.648 54.691 52.037 0.009 0.000 0.655 284 A CB -1.620 17.387 19.000 0.011 0.000 0.875 284 A HN 0.981 nan 8.150 nan 0.000 0.478 285 S N -0.482 115.225 115.700 0.011 0.000 3.489 285 S HA 0.476 4.946 4.470 0.000 0.000 0.227 285 S C 0.923 175.529 174.600 0.011 0.000 1.360 285 S CA 0.240 58.445 58.200 0.009 0.000 0.934 285 S CB -1.123 62.083 63.200 0.010 0.000 1.410 285 S HN 2.031 nan 8.310 nan 0.000 0.483 286 G N 2.050 110.854 108.800 0.005 0.000 2.359 286 G HA2 -0.246 3.715 3.960 0.000 0.000 0.278 286 G HA3 -0.246 3.715 3.960 0.000 0.000 0.278 286 G C 0.175 175.079 174.900 0.007 0.000 0.872 286 G CA 0.582 45.682 45.100 0.001 0.000 1.185 286 G HN 0.755 nan 8.290 nan 0.000 0.474 287 K N -0.275 120.139 120.400 0.024 0.000 2.172 287 K HA 0.455 4.775 4.320 0.000 0.000 0.276 287 K C 0.552 177.176 176.600 0.041 0.000 1.013 287 K CA -0.827 55.487 56.287 0.046 0.000 0.913 287 K CB 1.186 33.732 32.500 0.077 0.000 1.055 287 K HN 0.008 nan 8.250 nan 0.000 0.461 288 V N 3.349 123.288 119.914 0.042 0.000 2.555 288 V HA 0.004 4.124 4.120 0.000 0.000 0.286 288 V C 1.268 177.407 176.094 0.075 0.000 1.044 288 V CA 0.548 62.871 62.300 0.039 0.000 1.026 288 V CB 1.241 33.072 31.823 0.013 0.000 0.981 288 V HN 1.089 nan 8.190 nan 0.000 0.480 289 T N 0.562 115.150 114.554 0.057 0.000 2.958 289 T HA 0.567 4.917 4.350 0.000 0.000 0.256 289 T C 0.573 175.305 174.700 0.055 0.000 0.983 289 T CA 0.443 62.579 62.100 0.061 0.000 0.924 289 T CB 0.748 69.641 68.868 0.043 0.000 1.136 289 T HN 1.362 nan 8.240 nan 0.000 0.506 290 G N 0.259 109.085 108.800 0.044 0.000 2.350 290 G HA2 0.390 4.350 3.960 0.000 0.000 0.282 290 G HA3 0.390 4.350 3.960 0.000 0.000 0.282 290 G C -2.093 172.817 174.900 0.017 0.000 1.314 290 G CA -0.130 44.992 45.100 0.035 0.000 0.915 290 G HN 0.652 nan 8.290 nan 0.000 0.499 291 V N 0.072 119.988 119.914 0.003 0.000 2.914 291 V HA 0.776 4.897 4.120 0.000 0.000 0.314 291 V C -0.531 175.535 176.094 -0.045 0.000 1.084 291 V CA -1.022 61.266 62.300 -0.021 0.000 0.963 291 V CB 1.844 33.651 31.823 -0.027 0.000 1.025 291 V HN 0.890 nan 8.190 nan 0.000 0.432 292 L N 6.293 127.489 121.223 -0.046 0.000 2.314 292 L HA 0.473 4.813 4.340 0.000 0.000 0.275 292 L C -0.659 176.172 176.870 -0.064 0.000 1.068 292 L CA -0.303 54.509 54.840 -0.046 0.000 0.894 292 L CB 1.237 43.278 42.059 -0.029 0.000 1.275 292 L HN 0.519 nan 8.230 nan 0.000 0.432 293 V N 3.891 123.675 119.914 -0.218 0.000 2.583 293 V HA 0.139 4.259 4.120 0.000 0.000 0.287 293 V C 0.292 176.273 176.094 -0.188 0.000 1.051 293 V CA -0.564 61.552 62.300 -0.307 0.000 1.010 293 V CB 1.430 32.788 31.823 -0.775 0.000 0.988 293 V HN 0.588 nan 8.190 nan 0.000 0.478 294 K N 4.006 124.357 120.400 -0.080 0.000 2.354 294 K HA 0.501 4.822 4.320 0.000 0.000 0.257 294 K C 0.247 176.786 176.600 -0.100 0.000 1.062 294 K CA -0.083 56.127 56.287 -0.128 0.000 0.971 294 K CB 0.608 32.996 32.500 -0.188 0.000 1.305 294 K HN 0.819 nan 8.250 nan 0.000 0.449 295 G N 2.420 111.253 108.800 0.055 0.000 2.432 295 G HA2 -0.026 3.934 3.960 0.000 0.000 0.239 295 G HA3 -0.026 3.934 3.960 0.000 0.000 0.239 295 G C 0.284 175.096 174.900 -0.147 0.000 1.291 295 G CA -0.363 44.780 45.100 0.073 0.000 0.863 295 G HN 0.887 nan 8.290 nan 0.000 0.560 296 E N 1.112 121.144 120.200 -0.279 0.000 2.208 296 E HA -0.083 4.268 4.350 0.000 0.000 0.193 296 E C 0.822 176.952 176.600 -0.782 0.000 0.988 296 E CA 0.996 57.045 56.400 -0.585 0.000 0.828 296 E CB 0.073 29.283 29.700 -0.817 0.000 0.763 296 E HN 0.792 nan 8.360 nan 0.000 0.478 297 Y N -1.569 118.736 120.300 0.009 0.000 2.607 297 Y HA 0.064 4.614 4.550 0.000 0.000 0.276 297 Y C 2.491 178.381 175.900 -0.017 0.000 1.117 297 Y CA 0.740 58.841 58.100 0.001 0.000 1.273 297 Y CB 0.225 38.700 38.460 0.025 0.000 1.282 297 Y HN 0.083 nan 8.280 nan 0.000 0.514 298 T N -1.966 112.636 114.554 0.080 0.000 3.100 298 T HA 0.502 4.853 4.350 0.000 0.000 0.253 298 T C 1.106 175.808 174.700 0.003 0.000 1.118 298 T CA 0.499 62.611 62.100 0.020 0.000 1.058 298 T CB -0.365 68.479 68.868 -0.040 0.000 0.953 298 T HN 0.528 nan 8.240 nan 0.000 0.515 299 G N 0.467 109.246 108.800 -0.036 0.000 2.685 299 G HA2 -0.124 3.836 3.960 0.000 0.000 0.387 299 G HA3 -0.124 3.836 3.960 0.000 0.000 0.387 299 G C -0.832 174.061 174.900 -0.011 0.000 1.324 299 G CA -0.810 44.238 45.100 -0.088 0.000 0.878 299 G HN 0.447 nan 8.290 nan 0.000 0.527 300 Y N 0.466 120.829 120.300 0.106 0.000 2.511 300 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 300 Y C 0.990 177.016 175.900 0.210 0.000 1.177 300 Y CA 1.244 59.407 58.100 0.106 0.000 1.422 300 Y CB 0.634 39.121 38.460 0.045 0.000 1.271 300 Y HN 0.830 nan 8.280 nan 0.000 0.550 301 Y N -0.901 119.508 120.300 0.183 0.000 2.624 301 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 301 Y C -2.174 173.777 175.900 0.086 0.000 1.155 301 Y CA -1.661 56.501 58.100 0.103 0.000 1.046 301 Y CB 0.666 39.167 38.460 0.068 0.000 1.316 301 Y HN 0.187 nan 8.280 nan 0.000 0.457 302 V N 4.311 124.350 119.914 0.209 0.000 2.409 302 V HA 0.438 4.558 4.120 0.000 0.000 0.291 302 V C -0.232 175.933 176.094 0.118 0.000 1.020 302 V CA -0.708 61.643 62.300 0.086 0.000 0.848 302 V CB 1.262 33.128 31.823 0.073 0.000 0.990 302 V HN 0.677 nan 8.190 nan 0.000 0.430 303 I N 4.363 124.959 120.570 0.043 0.000 2.359 303 I HA 0.518 4.688 4.170 0.000 0.000 0.294 303 I C 0.522 176.670 176.117 0.052 0.000 0.987 303 I CA -0.507 60.837 61.300 0.074 0.000 1.225 303 I CB 1.396 39.425 38.000 0.048 0.000 1.366 303 I HN 0.661 nan 8.210 nan 0.000 0.466 304 K N 4.755 125.191 120.400 0.060 0.000 2.183 304 K HA 0.878 5.199 4.320 0.000 0.000 0.274 304 K C -0.568 176.067 176.600 0.057 0.000 1.009 304 K CA -0.325 55.994 56.287 0.053 0.000 0.888 304 K CB 1.567 34.097 32.500 0.050 0.000 1.078 304 K HN 0.873 nan 8.250 nan 0.000 0.459 305 A N 0.938 123.796 122.820 0.064 0.000 2.609 305 A HA 0.624 4.944 4.320 0.000 0.000 0.291 305 A C -0.234 177.416 177.584 0.110 0.000 1.096 305 A CA -0.403 51.680 52.037 0.077 0.000 0.684 305 A CB 1.155 20.198 19.000 0.071 0.000 1.282 305 A HN 0.629 nan 8.150 nan 0.000 0.412 306 D N 0.229 120.713 120.400 0.141 0.000 2.183 306 D HA 0.273 4.914 4.640 0.000 0.000 0.205 306 D C 0.803 177.301 176.300 0.330 0.000 0.962 306 D CA 1.888 56.036 54.000 0.247 0.000 0.849 306 D CB 0.284 41.223 40.800 0.232 0.000 0.978 306 D HN 0.767 nan 8.370 nan 0.000 0.488 307 A N 0.449 123.402 122.820 0.223 0.000 2.449 307 A HA 0.564 4.884 4.320 0.000 0.000 0.302 307 A C -0.992 176.658 177.584 0.110 0.000 1.048 307 A CA -0.517 51.618 52.037 0.164 0.000 0.708 307 A CB 2.263 21.343 19.000 0.134 0.000 1.274 307 A HN -0.078 nan 8.150 nan 0.000 0.410 308 V N 2.309 122.292 119.914 0.116 0.000 2.487 308 V HA 0.446 4.566 4.120 0.000 0.000 0.298 308 V C -0.567 175.597 176.094 0.115 0.000 1.028 308 V CA -0.481 61.871 62.300 0.088 0.000 0.860 308 V CB 1.778 33.636 31.823 0.059 0.000 0.991 308 V HN 0.683 nan 8.190 nan 0.000 0.427 309 V N 6.719 126.689 119.914 0.093 0.000 2.347 309 V HA 0.439 4.559 4.120 0.000 0.000 0.280 309 V C 0.037 176.183 176.094 0.087 0.000 1.021 309 V CA -0.369 61.997 62.300 0.111 0.000 0.847 309 V CB 1.487 33.360 31.823 0.083 0.000 0.990 309 V HN 0.677 nan 8.190 nan 0.000 0.444 310 I N 4.731 125.351 120.570 0.084 0.000 2.294 310 I HA 0.422 4.593 4.170 0.000 0.000 0.295 310 I C 0.782 176.944 176.117 0.075 0.000 1.098 310 I CA 0.216 61.557 61.300 0.068 0.000 1.277 310 I CB 0.907 38.937 38.000 0.050 0.000 1.434 310 I HN 0.673 nan 8.210 nan 0.000 0.498 311 A N 5.373 128.241 122.820 0.080 0.000 3.201 311 A HA 0.650 4.970 4.320 0.000 0.000 0.312 311 A C 1.041 178.676 177.584 0.085 0.000 1.011 311 A CA -0.268 51.820 52.037 0.085 0.000 0.987 311 A CB 0.233 19.289 19.000 0.093 0.000 1.060 311 A HN 0.757 nan 8.150 nan 0.000 0.505 312 A N -0.111 122.759 122.820 0.084 0.000 2.275 312 A HA 0.531 4.851 4.320 0.000 0.000 0.212 312 A C 1.416 179.059 177.584 0.100 0.000 1.201 312 A CA 0.844 52.939 52.037 0.097 0.000 0.843 312 A CB -0.757 18.302 19.000 0.099 0.000 0.873 312 A HN 2.244 nan 8.150 nan 0.000 0.492 313 G N -1.224 107.620 108.800 0.074 0.000 2.752 313 G HA2 0.179 4.139 3.960 0.000 0.000 0.234 313 G HA3 0.179 4.139 3.960 0.000 0.000 0.234 313 G C 0.531 175.450 174.900 0.031 0.000 1.367 313 G CA -0.276 44.849 45.100 0.042 0.000 0.879 313 G HN 1.356 nan 8.290 nan 0.000 0.563 314 G N -1.613 107.156 108.800 -0.051 0.000 2.543 314 G HA2 0.711 4.671 3.960 0.000 0.000 0.290 314 G HA3 0.711 4.671 3.960 0.000 0.000 0.290 314 G C 0.270 175.158 174.900 -0.021 0.000 1.310 314 G CA 0.203 45.235 45.100 -0.113 0.000 1.025 314 G HN 1.741 nan 8.290 nan 0.000 0.502 315 F N -1.871 118.034 119.950 -0.074 0.000 2.908 315 F HA 0.647 5.174 4.527 0.000 0.000 0.328 315 F C 1.283 177.040 175.800 -0.072 0.000 1.211 315 F CA -0.627 57.335 58.000 -0.062 0.000 1.291 315 F CB 0.316 39.287 39.000 -0.049 0.000 0.962 315 F HN 0.356 nan 8.300 nan 0.000 0.505 316 A N 0.291 122.921 122.820 -0.317 0.000 2.167 316 A HA 0.028 4.348 4.320 0.000 0.000 0.214 316 A C 2.177 179.701 177.584 -0.099 0.000 1.151 316 A CA 0.860 52.747 52.037 -0.250 0.000 0.735 316 A CB -0.251 18.603 19.000 -0.243 0.000 0.802 316 A HN 0.353 nan 8.150 nan 0.000 0.467 317 K N 1.124 121.487 120.400 -0.061 0.000 2.076 317 K HA -0.055 4.265 4.320 0.000 0.000 0.204 317 K C 0.778 177.355 176.600 -0.039 0.000 1.051 317 K CA 0.764 57.025 56.287 -0.044 0.000 0.949 317 K CB -0.258 32.217 32.500 -0.042 0.000 0.726 317 K HN 0.381 nan 8.250 nan 0.000 0.443 318 N N 1.720 120.390 118.700 -0.049 0.000 2.454 318 N HA -0.076 4.665 4.740 0.000 0.000 0.285 318 N C 0.137 175.625 175.510 -0.037 0.000 1.233 318 N CA 0.212 53.197 53.050 -0.108 0.000 1.036 318 N CB -0.309 38.043 38.487 -0.224 0.000 1.423 318 N HN 0.219 nan 8.380 nan 0.000 0.495 319 N N 2.513 121.197 118.700 -0.027 0.000 2.272 319 N HA -0.154 4.586 4.740 0.000 0.000 0.185 319 N C 1.203 176.710 175.510 -0.004 0.000 1.014 319 N CA 1.177 54.227 53.050 0.000 0.000 0.870 319 N CB 0.166 38.660 38.487 0.011 0.000 0.975 319 N HN 0.571 nan 8.380 nan 0.000 0.433 320 E N 0.056 120.232 120.200 -0.039 0.000 2.021 320 E HA -0.283 4.067 4.350 0.000 0.000 0.200 320 E C 2.025 178.595 176.600 -0.049 0.000 1.015 320 E CA 1.281 57.652 56.400 -0.049 0.000 0.824 320 E CB -0.134 29.520 29.700 -0.076 0.000 0.762 320 E HN 0.353 nan 8.360 nan 0.000 0.454 321 R N 0.394 120.859 120.500 -0.058 0.000 2.120 321 R HA -0.117 4.223 4.340 0.000 0.000 0.234 321 R C 2.184 178.570 176.300 0.143 0.000 1.123 321 R CA 1.034 57.108 56.100 -0.044 0.000 0.975 321 R CB -0.253 29.975 30.300 -0.120 0.000 0.866 321 R HN 0.042 nan 8.270 nan 0.000 0.446 322 V N 0.314 120.365 119.914 0.228 0.000 2.427 322 V HA -0.185 3.935 4.120 0.000 0.000 0.248 322 V C 1.823 178.009 176.094 0.154 0.000 1.051 322 V CA 2.206 64.678 62.300 0.287 0.000 1.048 322 V CB 0.014 31.920 31.823 0.139 0.000 0.666 322 V HN 0.458 nan 8.190 nan 0.000 0.456 323 S N -0.906 114.819 115.700 0.042 0.000 2.489 323 S HA -0.042 4.428 4.470 0.000 0.000 0.228 323 S C 1.836 176.399 174.600 -0.061 0.000 0.995 323 S CA 0.408 58.601 58.200 -0.011 0.000 0.934 323 S CB -0.102 63.088 63.200 -0.017 0.000 0.771 323 S HN 0.523 nan 8.310 nan 0.000 0.522 324 K N 0.828 121.145 120.400 -0.140 0.000 2.097 324 K HA -0.045 4.276 4.320 0.000 0.000 0.205 324 K C 1.525 177.926 176.600 -0.331 0.000 1.050 324 K CA 1.226 57.341 56.287 -0.286 0.000 0.938 324 K CB -0.348 31.864 32.500 -0.480 0.000 0.718 324 K HN 0.486 nan 8.250 nan 0.000 0.442 325 Y N 0.676 120.956 120.300 -0.033 0.000 2.176 325 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 325 Y C 1.105 176.975 175.900 -0.051 0.000 1.122 325 Y CA 0.634 58.709 58.100 -0.042 0.000 1.128 325 Y CB 0.243 38.693 38.460 -0.016 0.000 1.005 325 Y HN -0.016 nan 8.280 nan 0.000 0.509 326 D N -0.849 119.608 120.400 0.095 0.000 2.389 326 D HA 0.221 4.861 4.640 0.000 0.000 0.256 326 D C -2.428 173.855 176.300 -0.028 0.000 1.239 326 D CA -2.423 51.585 54.000 0.014 0.000 0.925 326 D CB 1.458 42.251 40.800 -0.011 0.000 1.145 326 D HN -0.075 nan 8.370 nan 0.000 0.542 327 P HA -0.104 nan 4.420 nan 0.000 0.219 327 P C 1.321 178.604 177.300 -0.029 0.000 1.146 327 P CA 0.841 63.925 63.100 -0.026 0.000 0.808 327 P CB 0.446 32.134 31.700 -0.020 0.000 0.779 328 K N -0.128 120.246 120.400 -0.043 0.000 2.090 328 K HA -0.203 4.117 4.320 0.000 0.000 0.218 328 K C 1.639 178.183 176.600 -0.094 0.000 1.055 328 K CA 1.538 57.798 56.287 -0.045 0.000 0.941 328 K CB -0.844 31.596 32.500 -0.099 0.000 0.722 328 K HN 0.179 nan 8.250 nan 0.000 0.458 329 L N 0.986 122.036 121.223 -0.288 0.000 2.622 329 L HA -0.036 4.305 4.340 0.000 0.000 0.233 329 L C 0.881 177.740 176.870 -0.019 0.000 1.156 329 L CA 0.179 54.764 54.840 -0.426 0.000 0.866 329 L CB -0.479 41.331 42.059 -0.416 0.000 0.980 329 L HN 0.135 nan 8.230 nan 0.000 0.448 330 K N 1.413 121.836 120.400 0.040 0.000 2.419 330 K HA 0.109 4.429 4.320 0.000 0.000 0.282 330 K C 1.165 177.834 176.600 0.115 0.000 1.056 330 K CA 0.841 57.163 56.287 0.059 0.000 1.035 330 K CB 0.168 32.689 32.500 0.035 0.000 0.921 330 K HN 0.242 nan 8.250 nan 0.000 0.472 331 G N 4.074 112.934 108.800 0.100 0.000 2.205 331 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 331 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 331 G C 0.202 175.199 174.900 0.162 0.000 0.980 331 G CA -0.013 45.150 45.100 0.104 0.000 0.632 331 G HN 0.620 nan 8.290 nan 0.000 0.533 332 F N 1.016 120.952 119.950 -0.024 0.000 2.586 332 F HA 0.401 4.928 4.527 0.000 0.000 0.335 332 F C 1.385 177.148 175.800 -0.062 0.000 1.210 332 F CA 0.253 58.229 58.000 -0.040 0.000 1.359 332 F CB 0.489 39.461 39.000 -0.047 0.000 1.142 332 F HN -0.031 nan 8.300 nan 0.000 0.606 333 K N 0.882 121.319 120.400 0.061 0.000 2.098 333 K HA 0.680 5.000 4.320 0.000 0.000 0.244 333 K C -0.663 175.840 176.600 -0.162 0.000 1.014 333 K CA -0.621 55.633 56.287 -0.054 0.000 0.917 333 K CB 1.277 33.742 32.500 -0.058 0.000 1.072 333 K HN 0.616 nan 8.250 nan 0.000 0.477 334 A N -0.306 122.380 122.820 -0.224 0.000 2.346 334 A HA 0.376 4.696 4.320 0.000 0.000 0.313 334 A C 0.374 177.732 177.584 -0.377 0.000 1.140 334 A CA -0.554 51.338 52.037 -0.242 0.000 0.826 334 A CB 1.058 19.997 19.000 -0.102 0.000 1.332 334 A HN 0.786 nan 8.150 nan 0.000 0.457 335 T N -1.732 112.691 114.554 -0.218 0.000 3.086 335 T HA 0.180 4.530 4.350 0.000 0.000 0.250 335 T C 0.277 175.009 174.700 0.054 0.000 1.074 335 T CA 0.017 62.087 62.100 -0.050 0.000 0.988 335 T CB -0.535 68.388 68.868 0.092 0.000 0.988 335 T HN 0.415 nan 8.240 nan 0.000 0.530 336 N N 1.872 120.585 118.700 0.020 0.000 2.476 336 N HA 0.388 5.128 4.740 0.000 0.000 0.276 336 N C -0.100 175.466 175.510 0.093 0.000 1.204 336 N CA -0.752 52.339 53.050 0.068 0.000 0.974 336 N CB 0.813 39.325 38.487 0.041 0.000 1.204 336 N HN 0.705 nan 8.380 nan 0.000 0.543 337 H N -1.358 117.721 119.070 0.016 0.000 2.581 337 H HA 0.273 4.829 4.556 0.000 0.000 0.369 337 H C -1.743 173.613 175.328 0.047 0.000 1.351 337 H CA -1.129 54.938 56.048 0.033 0.000 1.434 337 H CB 0.394 30.208 29.762 0.088 0.000 1.558 337 H HN 0.369 nan 8.280 nan 0.000 0.608 338 P HA -0.024 nan 4.420 nan 0.000 0.222 338 P C 1.262 178.401 177.300 -0.267 0.000 1.153 338 P CA 1.629 64.644 63.100 -0.140 0.000 0.798 338 P CB -0.180 31.574 31.700 0.091 0.000 0.796 339 G N -0.058 108.324 108.800 -0.697 0.000 2.920 339 G HA2 0.153 4.113 3.960 0.000 0.000 0.208 339 G HA3 0.153 4.113 3.960 0.000 0.000 0.208 339 G C 0.881 175.692 174.900 -0.149 0.000 1.159 339 G CA 0.237 45.154 45.100 -0.305 0.000 0.784 339 G HN 0.395 nan 8.290 nan 0.000 0.535 340 A N 1.197 123.906 122.820 -0.184 0.000 3.091 340 A HA 0.477 4.797 4.320 0.000 0.000 0.264 340 A C 1.593 179.197 177.584 0.034 0.000 1.673 340 A CA 0.482 52.537 52.037 0.030 0.000 1.362 340 A CB -0.537 18.495 19.000 0.053 0.000 1.137 340 A HN 0.269 nan 8.150 nan 0.000 0.617 341 T N -4.001 110.600 114.554 0.079 0.000 3.054 341 T HA 0.469 4.819 4.350 0.000 0.000 0.255 341 T C 1.304 176.049 174.700 0.076 0.000 1.035 341 T CA 0.938 63.060 62.100 0.037 0.000 0.941 341 T CB 0.497 69.439 68.868 0.123 0.000 1.026 341 T HN 1.557 nan 8.240 nan 0.000 0.533 342 G N 1.319 110.227 108.800 0.180 0.000 2.612 342 G HA2 -0.269 3.691 3.960 0.000 0.000 0.200 342 G HA3 -0.269 3.691 3.960 0.000 0.000 0.200 342 G C 0.571 175.566 174.900 0.157 0.000 1.053 342 G CA 0.299 45.491 45.100 0.154 0.000 0.707 342 G HN 0.364 nan 8.290 nan 0.000 0.497 343 D N 0.851 121.384 120.400 0.220 0.000 2.968 343 D HA -0.241 4.400 4.640 0.000 0.000 0.215 343 D C 2.465 178.833 176.300 0.114 0.000 1.086 343 D CA 3.076 57.182 54.000 0.177 0.000 0.891 343 D CB -1.083 39.820 40.800 0.172 0.000 1.019 343 D HN 0.783 nan 8.370 nan 0.000 0.494 344 G N 0.217 109.083 108.800 0.109 0.000 2.491 344 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 344 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 344 G C 1.890 176.829 174.900 0.066 0.000 1.180 344 G CA 1.025 46.174 45.100 0.083 0.000 0.774 344 G HN 0.320 nan 8.290 nan 0.000 0.562 345 L N 0.456 121.720 121.223 0.069 0.000 1.990 345 L HA -0.133 4.207 4.340 0.000 0.000 0.213 345 L C 2.716 179.600 176.870 0.023 0.000 1.072 345 L CA 1.624 56.487 54.840 0.038 0.000 0.755 345 L CB -0.487 41.580 42.059 0.014 0.000 0.889 345 L HN 0.151 nan 8.230 nan 0.000 0.432 346 D N -0.608 119.814 120.400 0.036 0.000 2.123 346 D HA -0.183 4.457 4.640 0.000 0.000 0.196 346 D C 2.244 178.557 176.300 0.023 0.000 0.992 346 D CA 1.063 55.081 54.000 0.031 0.000 0.833 346 D CB -0.404 40.433 40.800 0.060 0.000 0.954 346 D HN 0.106 nan 8.370 nan 0.000 0.455 347 V N 0.743 120.674 119.914 0.029 0.000 2.407 347 V HA -0.211 3.909 4.120 0.000 0.000 0.248 347 V C 2.235 178.334 176.094 0.008 0.000 1.055 347 V CA 1.857 64.167 62.300 0.017 0.000 1.049 347 V CB -0.379 31.459 31.823 0.024 0.000 0.662 347 V HN 0.206 nan 8.190 nan 0.000 0.455 348 A N -0.564 122.262 122.820 0.011 0.000 1.855 348 A HA -0.074 4.246 4.320 0.000 0.000 0.213 348 A C 2.086 179.665 177.584 -0.008 0.000 1.195 348 A CA 1.519 53.556 52.037 -0.000 0.000 0.610 348 A CB -0.547 18.455 19.000 0.002 0.000 0.837 348 A HN 0.475 nan 8.150 nan 0.000 0.444 349 L N -0.146 121.073 121.223 -0.007 0.000 2.043 349 L HA -0.256 4.085 4.340 0.000 0.000 0.212 349 L C 2.293 179.155 176.870 -0.013 0.000 1.075 349 L CA 1.294 56.127 54.840 -0.012 0.000 0.752 349 L CB -0.530 41.521 42.059 -0.013 0.000 0.891 349 L HN 0.362 nan 8.230 nan 0.000 0.432 350 Q N -0.323 119.471 119.800 -0.010 0.000 2.515 350 Q HA 0.064 4.404 4.340 0.000 0.000 0.212 350 Q C 1.379 177.370 176.000 -0.015 0.000 0.970 350 Q CA 0.959 56.755 55.803 -0.012 0.000 0.941 350 Q CB -0.170 28.561 28.738 -0.012 0.000 0.998 350 Q HN 0.497 nan 8.270 nan 0.000 0.518 351 A N -0.716 122.095 122.820 -0.015 0.000 2.594 351 A HA 0.574 4.894 4.320 0.000 0.000 0.287 351 A C 1.191 178.761 177.584 -0.023 0.000 1.227 351 A CA 0.288 52.314 52.037 -0.018 0.000 0.952 351 A CB 0.140 19.129 19.000 -0.018 0.000 1.161 351 A HN 0.290 nan 8.150 nan 0.000 0.524 352 G N -1.230 107.557 108.800 -0.022 0.000 2.175 352 G HA2 0.086 4.046 3.960 0.000 0.000 0.244 352 G HA3 0.086 4.046 3.960 0.000 0.000 0.244 352 G C 0.623 175.506 174.900 -0.029 0.000 0.982 352 G CA 0.177 45.262 45.100 -0.024 0.000 0.641 352 G HN 1.722 nan 8.290 nan 0.000 0.527 353 A N 0.249 123.051 122.820 -0.030 0.000 2.466 353 A HA 0.768 5.089 4.320 0.000 0.000 0.238 353 A C 1.073 178.640 177.584 -0.029 0.000 1.074 353 A CA 1.232 53.249 52.037 -0.035 0.000 0.774 353 A CB 0.325 19.306 19.000 -0.033 0.000 1.015 353 A HN 2.104 nan 8.150 nan 0.000 0.498 354 A N 1.040 123.840 122.820 -0.033 0.000 2.287 354 A HA 0.746 5.067 4.320 0.000 0.000 0.273 354 A C 0.637 178.207 177.584 -0.023 0.000 1.091 354 A CA 0.370 52.391 52.037 -0.027 0.000 0.817 354 A CB 0.188 19.170 19.000 -0.030 0.000 1.069 354 A HN 1.890 nan 8.150 nan 0.000 0.492 355 T N -1.682 112.862 114.554 -0.017 0.000 2.841 355 T HA 0.825 5.175 4.350 0.000 0.000 0.296 355 T C -0.705 173.990 174.700 -0.008 0.000 1.166 355 T CA -0.917 61.176 62.100 -0.013 0.000 1.007 355 T CB 1.589 70.448 68.868 -0.014 0.000 1.253 355 T HN 1.350 nan 8.240 nan 0.000 0.511 356 R N -0.581 119.919 120.500 -0.001 0.000 2.690 356 R HA 0.573 4.913 4.340 0.000 0.000 0.269 356 R C -1.527 174.791 176.300 0.030 0.000 1.037 356 R CA -0.803 55.304 56.100 0.011 0.000 0.877 356 R CB 0.156 30.466 30.300 0.015 0.000 1.255 356 R HN 0.549 nan 8.270 nan 0.000 0.467 357 D N 0.656 121.090 120.400 0.056 0.000 2.983 357 D HA -0.171 4.470 4.640 0.000 0.000 0.225 357 D C 0.985 177.294 176.300 0.014 0.000 1.174 357 D CA 1.380 55.465 54.000 0.141 0.000 0.831 357 D CB -0.824 40.119 40.800 0.238 0.000 1.104 357 D HN 0.618 nan 8.370 nan 0.000 0.421 358 L N 0.543 121.693 121.223 -0.122 0.000 2.349 358 L HA -0.163 4.177 4.340 0.000 0.000 0.220 358 L C 2.482 179.034 176.870 -0.530 0.000 1.130 358 L CA 1.454 56.140 54.840 -0.257 0.000 0.791 358 L CB -0.426 41.364 42.059 -0.448 0.000 0.918 358 L HN 0.207 nan 8.230 nan 0.000 0.444 359 E N -0.022 119.845 120.200 -0.555 0.000 2.481 359 E HA -0.148 4.202 4.350 0.000 0.000 0.195 359 E C -0.088 176.285 176.600 -0.378 0.000 1.047 359 E CA 0.121 56.210 56.400 -0.519 0.000 0.867 359 E CB -0.161 29.295 29.700 -0.407 0.000 0.858 359 E HN 0.467 nan 8.360 nan 0.000 0.513 360 Y N 1.020 121.273 120.300 -0.078 0.000 2.535 360 Y HA 0.374 4.924 4.550 0.000 0.000 0.349 360 Y C 0.082 175.952 175.900 -0.050 0.000 0.992 360 Y CA -0.619 57.458 58.100 -0.039 0.000 1.248 360 Y CB 0.481 38.929 38.460 -0.020 0.000 1.124 360 Y HN -0.108 nan 8.280 nan 0.000 0.520 361 I N 3.264 123.872 120.570 0.065 0.000 2.406 361 I HA 0.208 4.378 4.170 0.000 0.000 0.290 361 I C -0.420 175.705 176.117 0.012 0.000 0.999 361 I CA -0.665 60.625 61.300 -0.016 0.000 1.124 361 I CB 1.770 39.734 38.000 -0.061 0.000 1.289 361 I HN 0.507 nan 8.210 nan 0.000 0.441 362 Q N 5.470 125.291 119.800 0.035 0.000 2.235 362 Q HA 0.787 5.127 4.340 0.000 0.000 0.250 362 Q C -1.161 174.893 176.000 0.090 0.000 0.909 362 Q CA -0.646 55.198 55.803 0.069 0.000 0.910 362 Q CB 1.771 30.565 28.738 0.094 0.000 1.223 362 Q HN 0.774 nan 8.270 nan 0.000 0.432 363 A N 3.535 126.397 122.820 0.070 0.000 2.355 363 A HA 0.395 4.715 4.320 0.000 0.000 0.324 363 A C -1.526 176.100 177.584 0.070 0.000 1.117 363 A CA -0.650 51.436 52.037 0.082 0.000 0.785 363 A CB 1.225 20.255 19.000 0.051 0.000 1.254 363 A HN 0.894 nan 8.150 nan 0.000 0.453 364 H N 2.991 122.013 119.070 -0.080 0.000 2.489 364 H HA 0.303 4.859 4.556 0.000 0.000 0.322 364 H C -1.829 173.466 175.328 -0.054 0.000 1.091 364 H CA -1.599 54.352 56.048 -0.162 0.000 1.291 364 H CB 2.096 31.615 29.762 -0.406 0.000 1.436 364 H HN 0.410 nan 8.280 nan 0.000 0.480 365 P HA -0.076 nan 4.420 nan 0.000 0.217 365 P C 0.531 177.803 177.300 -0.047 0.000 1.154 365 P CA 0.846 63.860 63.100 -0.144 0.000 0.841 365 P CB 0.027 31.620 31.700 -0.178 0.000 0.788 366 T N -2.199 112.341 114.554 -0.022 0.000 2.997 366 T HA 0.339 4.690 4.350 0.000 0.000 0.311 366 T C -0.888 173.906 174.700 0.157 0.000 1.079 366 T CA -0.694 61.447 62.100 0.070 0.000 0.982 366 T CB -0.973 67.902 68.868 0.012 0.000 1.032 366 T HN 0.012 nan 8.240 nan 0.000 0.581 367 Y N 2.958 123.235 120.300 -0.038 0.000 2.409 367 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 367 Y C -0.027 175.794 175.900 -0.130 0.000 0.973 367 Y CA -1.021 57.028 58.100 -0.084 0.000 1.064 367 Y CB 2.079 40.508 38.460 -0.052 0.000 1.207 367 Y HN 0.623 nan 8.280 nan 0.000 0.452 368 S N 8.577 123.823 115.700 -0.756 0.000 2.409 368 S HA 0.289 4.759 4.470 0.000 0.000 0.308 368 S C -1.884 172.307 174.600 -0.681 0.000 1.080 368 S CA -1.494 56.358 58.200 -0.581 0.000 1.081 368 S CB 0.681 63.604 63.200 -0.461 0.000 1.009 368 S HN 0.674 nan 8.310 nan 0.000 0.502 369 P HA -0.133 nan 4.420 nan 0.000 0.215 369 P C 1.494 178.679 177.300 -0.192 0.000 1.157 369 P CA 1.808 64.798 63.100 -0.184 0.000 0.874 369 P CB -0.130 31.525 31.700 -0.076 0.000 0.790 370 A N 0.408 123.120 122.820 -0.179 0.000 1.841 370 A HA -0.096 4.224 4.320 0.000 0.000 0.216 370 A C 2.668 180.146 177.584 -0.177 0.000 1.199 370 A CA 2.403 54.354 52.037 -0.143 0.000 0.621 370 A CB -2.024 16.912 19.000 -0.108 0.000 0.835 370 A HN 0.288 nan 8.150 nan 0.000 0.445 371 G N -1.800 106.877 108.800 -0.205 0.000 2.462 371 G HA2 0.191 4.151 3.960 0.000 0.000 0.220 371 G HA3 0.191 4.151 3.960 0.000 0.000 0.220 371 G C 1.449 176.226 174.900 -0.205 0.000 1.121 371 G CA 1.236 46.236 45.100 -0.168 0.000 0.758 371 G HN 1.853 nan 8.290 nan 0.000 0.559 372 G N -1.655 106.936 108.800 -0.348 0.000 2.162 372 G HA2 -0.055 3.905 3.960 0.000 0.000 0.260 372 G HA3 -0.055 3.905 3.960 0.000 0.000 0.260 372 G C 0.401 175.088 174.900 -0.356 0.000 0.976 372 G CA 1.029 45.930 45.100 -0.331 0.000 0.655 372 G HN 1.731 nan 8.290 nan 0.000 0.533 373 V N -2.996 116.642 119.914 -0.460 0.000 3.046 373 V HA 0.854 4.974 4.120 0.000 0.000 0.316 373 V C 0.640 176.507 176.094 -0.377 0.000 1.104 373 V CA -1.122 61.014 62.300 -0.274 0.000 1.006 373 V CB 2.015 33.787 31.823 -0.085 0.000 1.058 373 V HN 0.407 nan 8.190 nan 0.000 0.440 374 M N 3.586 123.131 119.600 -0.092 0.000 2.227 374 M HA 0.354 4.834 4.480 0.000 0.000 0.349 374 M C -0.951 175.206 176.300 -0.239 0.000 1.443 374 M CA -0.438 54.812 55.300 -0.083 0.000 1.110 374 M CB 0.340 32.884 32.600 -0.093 0.000 1.773 374 M HN 0.610 nan 8.290 nan 0.000 0.463 375 I N 4.547 124.945 120.570 -0.286 0.000 2.416 375 I HA 0.113 4.283 4.170 0.000 0.000 0.288 375 I C 1.067 177.110 176.117 -0.124 0.000 1.051 375 I CA 0.011 61.065 61.300 -0.410 0.000 1.375 375 I CB 0.598 38.373 38.000 -0.374 0.000 1.407 375 I HN 0.622 nan 8.210 nan 0.000 0.516 376 T N 4.371 118.921 114.554 -0.006 0.000 2.855 376 T HA -0.058 4.292 4.350 0.000 0.000 0.322 376 T C 1.321 176.057 174.700 0.060 0.000 1.088 376 T CA 0.137 62.270 62.100 0.055 0.000 1.104 376 T CB 0.439 69.375 68.868 0.113 0.000 0.996 376 T HN 0.800 nan 8.240 nan 0.000 0.549 377 E N 1.705 121.956 120.200 0.085 0.000 2.230 377 E HA 0.013 4.363 4.350 0.000 0.000 0.192 377 E C 2.187 178.795 176.600 0.014 0.000 0.987 377 E CA 0.771 57.208 56.400 0.061 0.000 0.841 377 E CB -0.332 29.413 29.700 0.076 0.000 0.783 377 E HN 0.711 nan 8.360 nan 0.000 0.481 378 A N 1.138 123.968 122.820 0.016 0.000 1.903 378 A HA -0.219 4.101 4.320 0.000 0.000 0.219 378 A C 2.402 179.968 177.584 -0.029 0.000 1.191 378 A CA 1.822 53.857 52.037 -0.003 0.000 0.638 378 A CB -1.100 17.897 19.000 -0.005 0.000 0.823 378 A HN 0.235 nan 8.150 nan 0.000 0.451 379 V N -0.137 119.744 119.914 -0.056 0.000 2.222 379 V HA -0.383 3.738 4.120 0.000 0.000 0.252 379 V C 2.700 178.746 176.094 -0.080 0.000 1.060 379 V CA 2.676 64.899 62.300 -0.128 0.000 1.027 379 V CB -0.777 30.928 31.823 -0.197 0.000 0.644 379 V HN 0.599 nan 8.190 nan 0.000 0.448 380 R N -0.373 120.091 120.500 -0.060 0.000 2.105 380 R HA -0.129 4.212 4.340 0.000 0.000 0.239 380 R C 2.406 178.697 176.300 -0.014 0.000 1.135 380 R CA 1.452 57.527 56.100 -0.042 0.000 0.967 380 R CB -0.836 29.428 30.300 -0.059 0.000 0.861 380 R HN 0.648 nan 8.270 nan 0.000 0.442 381 G N 0.761 109.555 108.800 -0.009 0.000 2.402 381 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 381 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 381 G C 1.107 176.020 174.900 0.021 0.000 1.162 381 G CA 0.529 45.633 45.100 0.007 0.000 0.777 381 G HN 0.254 nan 8.290 nan 0.000 0.539 382 N N 0.440 119.148 118.700 0.013 0.000 2.571 382 N HA 0.205 4.945 4.740 0.000 0.000 0.189 382 N C 1.425 176.971 175.510 0.060 0.000 1.154 382 N CA 1.083 54.149 53.050 0.027 0.000 0.907 382 N CB 0.217 38.709 38.487 0.009 0.000 0.977 382 N HN 0.469 nan 8.380 nan 0.000 0.449 383 G N -2.358 106.485 108.800 0.072 0.000 2.227 383 G HA2 -0.076 3.884 3.960 0.000 0.000 0.168 383 G HA3 -0.076 3.884 3.960 0.000 0.000 0.168 383 G C 0.180 175.146 174.900 0.110 0.000 1.006 383 G CA -0.149 45.027 45.100 0.127 0.000 0.684 383 G HN 0.494 nan 8.290 nan 0.000 0.489 384 A N 0.089 122.943 122.820 0.057 0.000 2.406 384 A HA 0.742 5.062 4.320 0.000 0.000 0.243 384 A C 0.574 178.129 177.584 -0.048 0.000 1.082 384 A CA 0.705 52.774 52.037 0.054 0.000 0.786 384 A CB 0.074 19.084 19.000 0.016 0.000 1.029 384 A HN 1.641 nan 8.150 nan 0.000 0.495 385 I N -1.774 118.753 120.570 -0.072 0.000 2.957 385 I HA 0.801 4.971 4.170 0.000 0.000 0.310 385 I C -0.724 175.340 176.117 -0.088 0.000 1.063 385 I CA -1.091 60.089 61.300 -0.200 0.000 1.033 385 I CB 2.072 39.860 38.000 -0.352 0.000 1.230 385 I HN 0.289 nan 8.210 nan 0.000 0.447 386 V N 3.720 123.554 119.914 -0.134 0.000 2.680 386 V HA 0.686 4.807 4.120 0.000 0.000 0.309 386 V C -0.309 175.809 176.094 0.039 0.000 1.052 386 V CA -0.697 61.574 62.300 -0.048 0.000 0.908 386 V CB 1.955 33.676 31.823 -0.170 0.000 1.001 386 V HN 0.625 nan 8.190 nan 0.000 0.431 387 V N 3.806 123.862 119.914 0.237 0.000 2.925 387 V HA 0.451 4.571 4.120 0.000 0.000 0.311 387 V C -0.033 176.277 176.094 0.360 0.000 1.104 387 V CA -0.897 61.572 62.300 0.282 0.000 0.954 387 V CB 2.356 34.271 31.823 0.153 0.000 1.022 387 V HN 1.058 nan 8.190 nan 0.000 0.427 388 N N 3.870 122.713 118.700 0.239 0.000 2.332 388 N HA 0.200 4.940 4.740 0.000 0.000 0.282 388 N C 0.457 176.021 175.510 0.090 0.000 1.288 388 N CA -0.642 52.426 53.050 0.030 0.000 0.949 388 N CB 0.967 39.370 38.487 -0.140 0.000 1.108 388 N HN 0.523 nan 8.380 nan 0.000 0.542 389 R N -0.380 120.146 120.500 0.043 0.000 2.307 389 R HA 0.008 4.348 4.340 0.000 0.000 0.199 389 R C 0.627 176.902 176.300 -0.042 0.000 1.000 389 R CA 0.699 56.798 56.100 -0.000 0.000 1.023 389 R CB -0.079 30.235 30.300 0.022 0.000 0.908 389 R HN 0.639 nan 8.270 nan 0.000 0.473 390 E N 0.067 120.256 120.200 -0.020 0.000 2.479 390 E HA 0.102 4.452 4.350 0.000 0.000 0.193 390 E C 0.571 177.170 176.600 -0.002 0.000 1.049 390 E CA 0.214 56.606 56.400 -0.013 0.000 0.870 390 E CB 0.826 30.527 29.700 0.001 0.000 0.944 390 E HN 0.406 nan 8.360 nan 0.000 0.492 391 G N 1.960 110.758 108.800 -0.004 0.000 2.273 391 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 391 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 391 G C -0.300 174.629 174.900 0.048 0.000 1.047 391 G CA 0.734 45.836 45.100 0.003 0.000 0.869 391 G HN 0.407 nan 8.290 nan 0.000 0.502 392 N N -1.525 117.231 118.700 0.093 0.000 2.262 392 N HA 0.602 5.343 4.740 0.000 0.000 0.295 392 N C 0.810 176.449 175.510 0.216 0.000 1.161 392 N CA -1.188 51.948 53.050 0.144 0.000 0.767 392 N CB 1.295 39.859 38.487 0.129 0.000 1.499 392 N HN 0.218 nan 8.380 nan 0.000 0.476 393 R N 0.323 120.977 120.500 0.257 0.000 2.745 393 R HA 0.332 4.672 4.340 0.000 0.000 0.251 393 R C -0.127 176.326 176.300 0.256 0.000 1.257 393 R CA 0.274 56.498 56.100 0.207 0.000 1.102 393 R CB 0.210 30.615 30.300 0.175 0.000 1.151 393 R HN 0.730 nan 8.270 nan 0.000 0.571 394 F N -2.764 116.924 119.950 -0.437 0.000 3.412 394 F HA 0.282 4.809 4.527 0.000 0.000 0.333 394 F C -0.817 174.497 175.800 -0.810 0.000 1.225 394 F CA -0.767 56.958 58.000 -0.457 0.000 0.714 394 F CB 0.123 39.042 39.000 -0.135 0.000 1.873 394 F HN 0.360 nan 8.300 nan 0.000 0.454 395 M N 1.377 120.004 119.600 -1.622 0.000 3.198 395 M HA 0.350 4.831 4.480 0.000 0.000 0.273 395 M C -2.081 173.747 176.300 -0.786 0.000 0.983 395 M CA -0.477 54.181 55.300 -1.069 0.000 0.801 395 M CB 1.257 33.448 32.600 -0.681 0.000 1.603 395 M HN 0.102 nan 8.290 nan 0.000 0.559 396 N N 1.932 120.416 118.700 -0.360 0.000 2.439 396 N HA 0.272 5.013 4.740 0.000 0.000 0.243 396 N C 0.086 175.477 175.510 -0.197 0.000 1.088 396 N CA 0.461 53.414 53.050 -0.162 0.000 0.940 396 N CB 0.711 39.176 38.487 -0.036 0.000 1.180 396 N HN 0.598 nan 8.380 nan 0.000 0.505 397 E N 2.817 122.889 120.200 -0.213 0.000 2.068 397 E HA -0.216 4.134 4.350 0.000 0.000 0.207 397 E C 0.568 177.093 176.600 -0.125 0.000 1.032 397 E CA 1.917 58.200 56.400 -0.196 0.000 0.839 397 E CB -0.390 29.212 29.700 -0.164 0.000 0.758 397 E HN 0.842 nan 8.360 nan 0.000 0.457 398 I N 0.247 120.774 120.570 -0.071 0.000 2.546 398 I HA 0.114 4.284 4.170 0.000 0.000 0.275 398 I C 0.269 176.356 176.117 -0.050 0.000 1.032 398 I CA -0.023 61.249 61.300 -0.047 0.000 2.040 398 I CB -0.701 37.291 38.000 -0.014 0.000 1.464 398 I HN -0.146 nan 8.210 nan 0.000 0.865 399 T N 1.893 116.403 114.554 -0.074 0.000 2.940 399 T HA 0.360 4.711 4.350 0.000 0.000 0.288 399 T C 0.524 175.186 174.700 -0.064 0.000 1.033 399 T CA -0.215 61.846 62.100 -0.064 0.000 1.033 399 T CB 1.508 70.327 68.868 -0.081 0.000 1.079 399 T HN 0.630 nan 8.240 nan 0.000 0.496 400 T N 3.115 117.641 114.554 -0.046 0.000 2.934 400 T HA 0.080 4.430 4.350 0.000 0.000 0.321 400 T C 1.572 176.235 174.700 -0.062 0.000 1.080 400 T CA -0.385 61.688 62.100 -0.045 0.000 1.132 400 T CB 0.426 69.276 68.868 -0.030 0.000 1.039 400 T HN 0.652 nan 8.240 nan 0.000 0.543 401 R N 3.190 123.647 120.500 -0.072 0.000 2.292 401 R HA -0.159 4.181 4.340 0.000 0.000 0.216 401 R C 2.249 178.509 176.300 -0.067 0.000 1.071 401 R CA 2.203 58.243 56.100 -0.100 0.000 0.838 401 R CB -1.648 28.596 30.300 -0.093 0.000 0.800 401 R HN 0.978 nan 8.270 nan 0.000 0.434 402 D N 1.011 121.390 120.400 -0.035 0.000 2.244 402 D HA -0.235 4.405 4.640 0.000 0.000 0.197 402 D C 1.797 178.097 176.300 0.000 0.000 1.006 402 D CA 2.482 56.477 54.000 -0.008 0.000 0.888 402 D CB -0.432 40.369 40.800 0.001 0.000 0.912 402 D HN 0.448 nan 8.370 nan 0.000 0.452 403 K N 1.514 121.907 120.400 -0.011 0.000 1.965 403 K HA 0.172 4.493 4.320 0.000 0.000 0.214 403 K C 2.548 179.143 176.600 -0.009 0.000 1.046 403 K CA 1.816 58.099 56.287 -0.006 0.000 0.944 403 K CB -1.321 31.168 32.500 -0.018 0.000 0.726 403 K HN 0.324 nan 8.250 nan 0.000 0.441 404 A N 0.697 123.491 122.820 -0.044 0.000 1.972 404 A HA -0.079 4.242 4.320 0.000 0.000 0.219 404 A C 2.627 180.212 177.584 0.002 0.000 1.169 404 A CA 2.222 54.225 52.037 -0.057 0.000 0.635 404 A CB -0.718 18.211 19.000 -0.118 0.000 0.810 404 A HN 0.474 nan 8.150 nan 0.000 0.446 405 S N -0.655 115.043 115.700 -0.003 0.000 2.399 405 S HA 0.001 4.471 4.470 0.000 0.000 0.231 405 S C 2.237 176.882 174.600 0.075 0.000 1.022 405 S CA 1.086 59.307 58.200 0.036 0.000 0.983 405 S CB -0.326 62.898 63.200 0.040 0.000 0.803 405 S HN 0.783 nan 8.310 nan 0.000 0.480 406 A N 1.543 124.403 122.820 0.067 0.000 1.873 406 A HA 0.178 4.498 4.320 0.000 0.000 0.215 406 A C 2.376 180.014 177.584 0.089 0.000 1.186 406 A CA 1.606 53.688 52.037 0.076 0.000 0.616 406 A CB -1.263 17.773 19.000 0.061 0.000 0.823 406 A HN 0.510 nan 8.150 nan 0.000 0.442 407 A N 0.153 123.046 122.820 0.123 0.000 1.903 407 A HA -0.218 4.102 4.320 0.000 0.000 0.219 407 A C 2.100 179.846 177.584 0.271 0.000 1.191 407 A CA 1.925 54.103 52.037 0.235 0.000 0.638 407 A CB -0.754 18.408 19.000 0.271 0.000 0.823 407 A HN 0.538 nan 8.150 nan 0.000 0.451 408 I N -0.691 120.043 120.570 0.274 0.000 2.439 408 I HA -0.175 3.995 4.170 0.000 0.000 0.251 408 I C 2.278 178.380 176.117 -0.025 0.000 1.139 408 I CA 0.660 62.043 61.300 0.138 0.000 1.438 408 I CB -0.214 37.881 38.000 0.160 0.000 1.085 408 I HN 0.298 nan 8.210 nan 0.000 0.427 409 L N -0.108 121.120 121.223 0.008 0.000 2.095 409 L HA -0.144 4.196 4.340 0.000 0.000 0.204 409 L C 1.835 178.681 176.870 -0.040 0.000 1.080 409 L CA 1.119 55.947 54.840 -0.020 0.000 0.759 409 L CB -0.436 41.643 42.059 0.034 0.000 0.914 409 L HN 0.243 nan 8.230 nan 0.000 0.439 410 Q N 0.155 119.941 119.800 -0.022 0.000 2.425 410 Q HA -0.057 4.284 4.340 0.000 0.000 0.213 410 Q C -0.321 175.611 176.000 -0.115 0.000 0.950 410 Q CA 0.374 56.155 55.803 -0.038 0.000 0.979 410 Q CB 0.139 28.883 28.738 0.010 0.000 0.997 410 Q HN 0.359 nan 8.270 nan 0.000 0.509 411 Q N -0.927 118.762 119.800 -0.185 0.000 2.552 411 Q HA 0.347 4.687 4.340 0.000 0.000 0.289 411 Q C -0.449 175.457 176.000 -0.157 0.000 1.097 411 Q CA -0.545 55.103 55.803 -0.259 0.000 0.812 411 Q CB 0.510 28.943 28.738 -0.510 0.000 1.460 411 Q HN 0.058 nan 8.270 nan 0.000 0.452 412 K N 0.189 120.506 120.400 -0.137 0.000 2.320 412 K HA 0.267 4.587 4.320 0.000 0.000 0.269 412 K C 0.845 177.405 176.600 -0.065 0.000 1.182 412 K CA 0.858 57.099 56.287 -0.078 0.000 1.190 412 K CB -1.773 30.694 32.500 -0.055 0.000 0.850 412 K HN 0.935 nan 8.250 nan 0.000 0.467 413 G N 3.033 111.799 108.800 -0.058 0.000 2.370 413 G HA2 -0.186 3.774 3.960 0.000 0.000 0.293 413 G HA3 -0.186 3.774 3.960 0.000 0.000 0.293 413 G C -0.044 174.809 174.900 -0.078 0.000 0.992 413 G CA 0.275 45.342 45.100 -0.055 0.000 1.247 413 G HN 1.312 nan 8.290 nan 0.000 0.505 414 E N -0.586 119.559 120.200 -0.091 0.000 0.804 414 E HA 0.072 4.423 4.350 0.000 0.000 0.289 414 E C 0.593 177.120 176.600 -0.123 0.000 0.679 414 E CA 1.358 57.691 56.400 -0.110 0.000 1.015 414 E CB -1.024 28.608 29.700 -0.113 0.000 0.772 414 E HN 1.903 nan 8.360 nan 0.000 0.308 415 S N -0.401 115.221 115.700 -0.129 0.000 2.679 415 S HA 0.581 5.051 4.470 0.000 0.000 0.326 415 S C -0.566 173.942 174.600 -0.153 0.000 0.851 415 S CA -0.728 57.383 58.200 -0.149 0.000 0.787 415 S CB 0.394 63.489 63.200 -0.176 0.000 1.027 415 S HN 0.794 nan 8.310 nan 0.000 0.496 416 A N 1.901 124.645 122.820 -0.126 0.000 2.284 416 A HA 0.931 5.252 4.320 0.000 0.000 0.317 416 A C -1.517 175.975 177.584 -0.153 0.000 1.120 416 A CA -0.942 51.100 52.037 0.008 0.000 0.900 416 A CB 0.724 19.896 19.000 0.287 0.000 1.319 416 A HN 1.034 nan 8.150 nan 0.000 0.494 417 Y N 0.112 120.469 120.300 0.095 0.000 2.488 417 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 417 Y C -0.199 175.759 175.900 0.096 0.000 1.013 417 Y CA -0.343 57.802 58.100 0.075 0.000 1.304 417 Y CB 1.254 39.748 38.460 0.058 0.000 1.098 417 Y HN 0.465 nan 8.280 nan 0.000 0.498 418 L N 4.650 125.979 121.223 0.177 0.000 2.700 418 L HA 0.055 4.395 4.340 0.000 0.000 0.272 418 L C -0.397 176.681 176.870 0.346 0.000 1.176 418 L CA 0.129 55.090 54.840 0.201 0.000 0.961 418 L CB -0.203 41.942 42.059 0.144 0.000 1.249 418 L HN 0.292 nan 8.230 nan 0.000 0.487 419 V N 5.592 125.680 119.914 0.291 0.000 2.357 419 V HA 0.435 4.555 4.120 0.000 0.000 0.284 419 V C -0.005 176.302 176.094 0.354 0.000 1.018 419 V CA -0.535 61.923 62.300 0.263 0.000 0.841 419 V CB 0.897 32.800 31.823 0.134 0.000 0.991 419 V HN 0.545 nan 8.190 nan 0.000 0.437 420 F N 1.687 121.762 119.950 0.208 0.000 2.782 420 F HA 0.925 5.452 4.527 0.000 0.000 0.366 420 F C -0.544 175.420 175.800 0.274 0.000 1.171 420 F CA -1.571 56.557 58.000 0.214 0.000 1.064 420 F CB 0.987 40.093 39.000 0.178 0.000 1.449 420 F HN 0.367 nan 8.300 nan 0.000 0.520 421 D N -0.764 119.849 120.400 0.354 0.000 2.414 421 D HA 0.176 4.816 4.640 0.000 0.000 0.241 421 D C 0.180 176.564 176.300 0.141 0.000 1.008 421 D CA -0.369 53.661 54.000 0.050 0.000 1.001 421 D CB 1.696 42.555 40.800 0.099 0.000 1.277 421 D HN 0.651 nan 8.370 nan 0.000 0.538 422 D N 0.027 120.370 120.400 -0.094 0.000 2.224 422 D HA -0.098 4.542 4.640 0.000 0.000 0.205 422 D C 1.103 177.453 176.300 0.084 0.000 0.965 422 D CA 0.656 54.708 54.000 0.087 0.000 0.852 422 D CB 0.513 41.248 40.800 -0.109 0.000 0.947 422 D HN 0.254 nan 8.370 nan 0.000 0.494 423 S N 0.573 116.299 115.700 0.042 0.000 2.345 423 S HA -0.101 4.369 4.470 0.000 0.000 0.220 423 S C 2.076 176.732 174.600 0.093 0.000 1.031 423 S CA 0.675 58.908 58.200 0.055 0.000 0.996 423 S CB -0.069 63.159 63.200 0.047 0.000 0.882 423 S HN 0.349 nan 8.310 nan 0.000 0.445 424 I N 1.787 122.445 120.570 0.148 0.000 2.361 424 I HA -0.071 4.099 4.170 0.000 0.000 0.251 424 I C 2.308 178.530 176.117 0.175 0.000 1.133 424 I CA 1.254 62.652 61.300 0.164 0.000 1.413 424 I CB -1.394 36.736 38.000 0.217 0.000 1.073 424 I HN 0.254 nan 8.210 nan 0.000 0.424 425 R N 1.493 122.158 120.500 0.274 0.000 2.092 425 R HA -0.126 4.214 4.340 0.000 0.000 0.231 425 R C 2.311 178.648 176.300 0.061 0.000 1.119 425 R CA 1.130 57.346 56.100 0.194 0.000 0.970 425 R CB 0.053 30.431 30.300 0.130 0.000 0.864 425 R HN 0.310 nan 8.270 nan 0.000 0.440 426 K N 0.081 120.519 120.400 0.063 0.000 2.001 426 K HA -0.111 4.209 4.320 0.000 0.000 0.208 426 K C 2.168 178.774 176.600 0.010 0.000 1.048 426 K CA 1.656 57.958 56.287 0.025 0.000 0.932 426 K CB -0.142 32.373 32.500 0.026 0.000 0.715 426 K HN 0.246 nan 8.250 nan 0.000 0.437 427 S N 0.953 116.665 115.700 0.021 0.000 2.380 427 S HA -0.204 4.266 4.470 0.000 0.000 0.229 427 S C 0.951 175.543 174.600 -0.014 0.000 1.043 427 S CA 0.957 59.162 58.200 0.009 0.000 1.038 427 S CB -0.217 62.998 63.200 0.023 0.000 0.872 427 S HN 0.197 nan 8.310 nan 0.000 0.456 428 L N 2.065 123.271 121.223 -0.027 0.000 2.301 428 L HA 0.472 4.812 4.340 0.000 0.000 0.278 428 L C 0.818 177.633 176.870 -0.092 0.000 1.022 428 L CA -0.526 54.278 54.840 -0.061 0.000 0.854 428 L CB 1.021 43.034 42.059 -0.077 0.000 1.226 428 L HN 0.053 nan 8.230 nan 0.000 0.429 429 K N 3.069 123.416 120.400 -0.089 0.000 2.020 429 K HA -0.235 4.085 4.320 0.000 0.000 0.212 429 K C 1.866 178.356 176.600 -0.184 0.000 1.050 429 K CA 1.593 57.815 56.287 -0.109 0.000 0.929 429 K CB -0.404 32.048 32.500 -0.080 0.000 0.714 429 K HN 0.783 nan 8.250 nan 0.000 0.443 430 A N 2.137 124.829 122.820 -0.215 0.000 1.957 430 A HA -0.279 4.041 4.320 0.000 0.000 0.224 430 A C 2.192 179.397 177.584 -0.632 0.000 1.287 430 A CA 2.242 54.050 52.037 -0.381 0.000 0.682 430 A CB -1.153 17.668 19.000 -0.298 0.000 0.833 430 A HN 0.331 nan 8.150 nan 0.000 0.482 431 I N -1.274 119.055 120.570 -0.402 0.000 2.335 431 I HA -0.280 3.890 4.170 0.000 0.000 0.251 431 I C 2.472 178.403 176.117 -0.310 0.000 1.129 431 I CA 1.776 62.897 61.300 -0.298 0.000 1.402 431 I CB -0.468 37.444 38.000 -0.146 0.000 1.069 431 I HN 0.367 nan 8.210 nan 0.000 0.424 432 E N 1.317 121.325 120.200 -0.320 0.000 2.049 432 E HA -0.191 4.160 4.350 0.000 0.000 0.198 432 E C 2.259 178.501 176.600 -0.597 0.000 1.007 432 E CA 1.706 57.868 56.400 -0.396 0.000 0.809 432 E CB -0.642 28.879 29.700 -0.298 0.000 0.749 432 E HN 0.466 nan 8.360 nan 0.000 0.450 433 G N -0.735 107.785 108.800 -0.468 0.000 2.469 433 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 433 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 433 G C 1.039 175.849 174.900 -0.151 0.000 1.136 433 G CA 1.207 46.141 45.100 -0.277 0.000 0.759 433 G HN 0.274 nan 8.290 nan 0.000 0.562 434 Y N 0.555 120.782 120.300 -0.121 0.000 2.421 434 Y HA 0.009 4.559 4.550 0.000 0.000 0.292 434 Y C 2.812 178.670 175.900 -0.070 0.000 1.136 434 Y CA 0.077 58.133 58.100 -0.075 0.000 1.255 434 Y CB -0.637 37.776 38.460 -0.077 0.000 0.991 434 Y HN 0.108 nan 8.280 nan 0.000 0.552 435 V N -1.118 118.777 119.914 -0.032 0.000 2.649 435 V HA -0.174 3.947 4.120 0.000 0.000 0.248 435 V C 2.091 178.148 176.094 -0.063 0.000 1.054 435 V CA 1.372 63.621 62.300 -0.084 0.000 1.073 435 V CB -0.582 31.126 31.823 -0.193 0.000 0.699 435 V HN 0.354 nan 8.190 nan 0.000 0.463 436 H N 0.439 119.524 119.070 0.024 0.000 2.423 436 H HA 0.060 4.616 4.556 0.000 0.000 0.297 436 H C 2.092 177.454 175.328 0.056 0.000 1.075 436 H CA 1.073 57.132 56.048 0.018 0.000 1.342 436 H CB -0.178 29.581 29.762 -0.005 0.000 1.395 436 H HN 0.332 nan 8.280 nan 0.000 0.530 437 L N 0.483 121.818 121.223 0.186 0.000 2.610 437 L HA -0.056 4.284 4.340 0.000 0.000 0.232 437 L C 0.560 177.521 176.870 0.151 0.000 1.149 437 L CA 0.142 55.108 54.840 0.211 0.000 0.872 437 L CB -0.294 41.877 42.059 0.187 0.000 0.992 437 L HN 0.242 nan 8.230 nan 0.000 0.447 438 N N 0.387 119.155 118.700 0.112 0.000 2.747 438 N HA -0.229 4.511 4.740 0.000 0.000 0.249 438 N C 0.510 176.055 175.510 0.057 0.000 1.107 438 N CA 0.951 54.049 53.050 0.079 0.000 0.707 438 N CB -1.077 37.458 38.487 0.081 0.000 1.054 438 N HN 0.602 nan 8.380 nan 0.000 0.555 439 I N -4.782 115.820 120.570 0.054 0.000 4.082 439 I HA 0.305 4.476 4.170 0.000 0.000 0.337 439 I C 0.118 176.268 176.117 0.054 0.000 1.352 439 I CA -0.422 60.895 61.300 0.029 0.000 1.097 439 I CB 0.501 38.490 38.000 -0.018 0.000 1.048 439 I HN -0.146 nan 8.210 nan 0.000 0.393 440 V N 2.998 122.962 119.914 0.084 0.000 2.509 440 V HA 0.359 4.479 4.120 0.000 0.000 0.284 440 V C 0.220 176.386 176.094 0.121 0.000 1.047 440 V CA -0.628 61.747 62.300 0.124 0.000 0.952 440 V CB 1.167 33.073 31.823 0.138 0.000 0.988 440 V HN 0.130 nan 8.190 nan 0.000 0.469 441 K N 3.224 123.707 120.400 0.138 0.000 2.205 441 K HA 0.410 4.731 4.320 0.000 0.000 0.279 441 K C -0.231 176.447 176.600 0.130 0.000 1.027 441 K CA -0.262 56.092 56.287 0.112 0.000 0.932 441 K CB 1.458 34.012 32.500 0.090 0.000 1.032 441 K HN 0.735 nan 8.250 nan 0.000 0.466 442 E N 0.758 121.018 120.200 0.100 0.000 2.134 442 E HA 0.408 4.759 4.350 0.000 0.000 0.278 442 E C -0.649 175.946 176.600 -0.007 0.000 0.959 442 E CA -0.543 55.908 56.400 0.084 0.000 0.783 442 E CB 1.148 30.908 29.700 0.101 0.000 1.095 442 E HN 0.699 nan 8.360 nan 0.000 0.399 443 G N 3.668 112.413 108.800 -0.090 0.000 2.609 443 G HA2 0.108 4.068 3.960 0.000 0.000 0.308 443 G HA3 0.108 4.068 3.960 0.000 0.000 0.308 443 G C 0.397 175.262 174.900 -0.060 0.000 1.369 443 G CA -0.431 44.632 45.100 -0.062 0.000 0.958 443 G HN 0.385 nan 8.290 nan 0.000 0.499 444 K N 0.538 120.924 120.400 -0.023 0.000 2.031 444 K HA 0.000 4.321 4.320 0.000 0.000 0.205 444 K C 1.628 178.275 176.600 0.078 0.000 1.049 444 K CA 1.458 57.742 56.287 -0.006 0.000 0.939 444 K CB -0.089 32.408 32.500 -0.006 0.000 0.717 444 K HN 0.687 nan 8.250 nan 0.000 0.438 445 T N -2.596 111.987 114.554 0.048 0.000 2.919 445 T HA 0.405 4.755 4.350 0.000 0.000 0.282 445 T C 1.481 176.115 174.700 -0.110 0.000 1.020 445 T CA -0.726 61.383 62.100 0.015 0.000 0.994 445 T CB 1.055 69.903 68.868 -0.033 0.000 1.180 445 T HN -0.027 nan 8.240 nan 0.000 0.566 446 I N 0.453 120.842 120.570 -0.301 0.000 3.428 446 I HA 0.020 4.190 4.170 0.000 0.000 0.286 446 I C 2.205 178.201 176.117 -0.202 0.000 1.287 446 I CA 0.595 61.668 61.300 -0.378 0.000 1.396 446 I CB -0.166 37.491 38.000 -0.571 0.000 1.062 446 I HN 0.713 nan 8.210 nan 0.000 0.471 447 E N 0.416 120.532 120.200 -0.141 0.000 2.318 447 E HA -0.067 4.283 4.350 0.000 0.000 0.193 447 E C 1.398 177.952 176.600 -0.077 0.000 0.998 447 E CA 0.406 56.748 56.400 -0.097 0.000 0.859 447 E CB 0.202 29.856 29.700 -0.077 0.000 0.812 447 E HN 0.416 nan 8.360 nan 0.000 0.492 448 E N 0.449 120.607 120.200 -0.070 0.000 2.479 448 E HA 0.062 4.412 4.350 0.000 0.000 0.193 448 E C 1.742 178.311 176.600 -0.053 0.000 1.049 448 E CA -0.026 56.343 56.400 -0.051 0.000 0.870 448 E CB 0.462 30.141 29.700 -0.035 0.000 0.944 448 E HN 0.248 nan 8.360 nan 0.000 0.492 449 L N -0.327 120.853 121.223 -0.070 0.000 2.253 449 L HA 0.079 4.419 4.340 0.000 0.000 0.205 449 L C 2.495 179.311 176.870 -0.090 0.000 1.078 449 L CA 0.640 55.440 54.840 -0.066 0.000 0.805 449 L CB -0.290 41.728 42.059 -0.068 0.000 0.963 449 L HN 0.017 nan 8.230 nan 0.000 0.459 450 A N 0.751 123.511 122.820 -0.101 0.000 1.896 450 A HA -0.290 4.030 4.320 0.000 0.000 0.220 450 A C 2.248 179.774 177.584 -0.096 0.000 1.206 450 A CA 2.049 54.021 52.037 -0.109 0.000 0.647 450 A CB -0.496 18.447 19.000 -0.096 0.000 0.828 450 A HN 0.291 nan 8.150 nan 0.000 0.455 451 K N -1.194 119.163 120.400 -0.072 0.000 1.972 451 K HA -0.231 4.089 4.320 0.000 0.000 0.227 451 K C 2.261 178.826 176.600 -0.058 0.000 1.046 451 K CA 1.629 57.882 56.287 -0.056 0.000 1.013 451 K CB -0.507 31.968 32.500 -0.041 0.000 0.741 451 K HN 0.472 nan 8.250 nan 0.000 0.446 452 Q N 0.624 120.396 119.800 -0.046 0.000 2.084 452 Q HA -0.242 4.098 4.340 0.000 0.000 0.215 452 Q C 2.284 178.254 176.000 -0.050 0.000 1.020 452 Q CA 1.883 57.667 55.803 -0.032 0.000 0.887 452 Q CB -0.847 27.883 28.738 -0.013 0.000 0.975 452 Q HN 0.419 nan 8.270 nan 0.000 0.413 453 I N 0.122 120.629 120.570 -0.105 0.000 2.052 453 I HA -0.276 3.894 4.170 0.000 0.000 0.235 453 I C 0.121 176.133 176.117 -0.176 0.000 1.046 453 I CA 1.653 62.825 61.300 -0.214 0.000 1.308 453 I CB -0.035 37.681 38.000 -0.473 0.000 1.031 453 I HN 0.203 nan 8.210 nan 0.000 0.395 454 D N -0.508 119.789 120.400 -0.172 0.000 2.921 454 D HA -0.015 4.626 4.640 0.000 0.000 0.125 454 D C -0.834 175.382 176.300 -0.140 0.000 0.850 454 D CA 0.331 54.261 54.000 -0.117 0.000 0.841 454 D CB -0.904 39.853 40.800 -0.071 0.000 0.923 454 D HN 0.177 nan 8.370 nan 0.000 0.418 455 V N -2.220 117.601 119.914 -0.155 0.000 3.046 455 V HA 0.965 5.085 4.120 0.000 0.000 0.316 455 V C -2.545 173.493 176.094 -0.094 0.000 1.104 455 V CA -1.900 60.318 62.300 -0.137 0.000 1.006 455 V CB 2.235 33.952 31.823 -0.177 0.000 1.058 455 V HN -0.087 nan 8.190 nan 0.000 0.440 456 P HA 0.362 nan 4.420 nan 0.000 0.284 456 P C 0.667 177.932 177.300 -0.058 0.000 1.343 456 P CA 0.156 63.223 63.100 -0.054 0.000 0.826 456 P CB 1.229 32.905 31.700 -0.039 0.000 0.956 457 A N 5.192 127.975 122.820 -0.062 0.000 1.896 457 A HA -0.260 4.061 4.320 0.000 0.000 0.220 457 A C 2.178 179.724 177.584 -0.063 0.000 1.206 457 A CA 2.631 54.627 52.037 -0.068 0.000 0.647 457 A CB -1.499 17.464 19.000 -0.062 0.000 0.828 457 A HN 0.514 nan 8.150 nan 0.000 0.455 458 A N -0.915 121.875 122.820 -0.049 0.000 1.851 458 A HA -0.189 4.131 4.320 0.000 0.000 0.216 458 A C 1.951 179.512 177.584 -0.039 0.000 1.195 458 A CA 2.325 54.337 52.037 -0.043 0.000 0.622 458 A CB -0.748 18.233 19.000 -0.032 0.000 0.831 458 A HN 0.538 nan 8.150 nan 0.000 0.444 459 E N -0.117 120.066 120.200 -0.029 0.000 2.035 459 E HA -0.222 4.129 4.350 0.000 0.000 0.204 459 E C 1.890 178.476 176.600 -0.023 0.000 1.025 459 E CA 1.518 57.908 56.400 -0.016 0.000 0.835 459 E CB -0.514 29.180 29.700 -0.010 0.000 0.764 459 E HN 0.500 nan 8.360 nan 0.000 0.457 460 L N -0.292 120.906 121.223 -0.042 0.000 1.965 460 L HA -0.362 3.978 4.340 0.000 0.000 0.226 460 L C 2.321 179.150 176.870 -0.069 0.000 1.083 460 L CA 2.096 56.903 54.840 -0.056 0.000 0.790 460 L CB -0.794 41.212 42.059 -0.088 0.000 0.898 460 L HN 0.347 nan 8.230 nan 0.000 0.439 461 A N -0.565 122.200 122.820 -0.092 0.000 1.896 461 A HA -0.337 3.983 4.320 0.000 0.000 0.220 461 A C 2.291 179.831 177.584 -0.073 0.000 1.206 461 A CA 2.454 54.426 52.037 -0.108 0.000 0.647 461 A CB -0.721 18.215 19.000 -0.105 0.000 0.828 461 A HN 0.491 nan 8.150 nan 0.000 0.455 462 K N -1.021 119.352 120.400 -0.046 0.000 2.360 462 K HA -0.110 4.210 4.320 0.000 0.000 0.201 462 K C 1.877 178.474 176.600 -0.006 0.000 1.046 462 K CA 1.581 57.851 56.287 -0.028 0.000 0.945 462 K CB -0.174 32.317 32.500 -0.015 0.000 0.750 462 K HN 0.799 nan 8.250 nan 0.000 0.464 463 T N -2.149 112.413 114.554 0.014 0.000 3.009 463 T HA 0.001 4.351 4.350 0.000 0.000 0.258 463 T C 1.888 176.632 174.700 0.072 0.000 1.063 463 T CA 0.302 62.443 62.100 0.068 0.000 1.139 463 T CB -0.041 68.879 68.868 0.088 0.000 0.890 463 T HN -0.118 nan 8.240 nan 0.000 0.471 464 V N 2.113 122.038 119.914 0.018 0.000 2.453 464 V HA -0.106 4.014 4.120 0.000 0.000 0.247 464 V C 3.054 179.157 176.094 0.016 0.000 1.048 464 V CA 2.135 64.451 62.300 0.026 0.000 1.049 464 V CB -0.762 31.018 31.823 -0.072 0.000 0.672 464 V HN 0.637 nan 8.190 nan 0.000 0.457 465 T N -0.592 113.935 114.554 -0.045 0.000 2.985 465 T HA 0.006 4.356 4.350 0.000 0.000 0.266 465 T C 1.836 176.440 174.700 -0.159 0.000 1.076 465 T CA 1.400 63.451 62.100 -0.081 0.000 1.135 465 T CB -0.058 68.764 68.868 -0.077 0.000 0.890 465 T HN 0.454 nan 8.240 nan 0.000 0.480 466 A N 0.077 122.799 122.820 -0.163 0.000 1.855 466 A HA 0.014 4.334 4.320 0.000 0.000 0.215 466 A C 2.107 179.211 177.584 -0.801 0.000 1.191 466 A CA 1.545 53.361 52.037 -0.367 0.000 0.613 466 A CB -1.363 17.564 19.000 -0.121 0.000 0.829 466 A HN 0.702 nan 8.150 nan 0.000 0.442 467 Y N 0.865 120.924 120.300 -0.401 0.000 2.333 467 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 467 Y C 2.247 178.054 175.900 -0.155 0.000 1.144 467 Y CA 1.780 59.792 58.100 -0.146 0.000 1.228 467 Y CB -0.204 38.325 38.460 0.116 0.000 0.985 467 Y HN 0.397 nan 8.280 nan 0.000 0.542 468 N N -0.004 118.571 118.700 -0.208 0.000 2.120 468 N HA -0.136 4.604 4.740 0.000 0.000 0.188 468 N C 2.027 177.396 175.510 -0.234 0.000 1.024 468 N CA 1.632 54.580 53.050 -0.170 0.000 0.852 468 N CB -0.841 37.590 38.487 -0.094 0.000 1.003 468 N HN 0.485 nan 8.380 nan 0.000 0.424 469 G N -0.596 108.004 108.800 -0.333 0.000 2.404 469 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 469 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 469 G C 1.076 175.890 174.900 -0.143 0.000 1.174 469 G CA 0.482 45.434 45.100 -0.246 0.000 0.780 469 G HN 0.209 nan 8.290 nan 0.000 0.537 470 F N 1.068 120.926 119.950 -0.153 0.000 2.120 470 F HA -0.109 4.418 4.527 0.001 0.000 0.300 470 F C 2.858 178.521 175.800 -0.228 0.000 1.095 470 F CA 0.273 58.163 58.000 -0.184 0.000 1.249 470 F CB -1.268 37.602 39.000 -0.217 0.000 0.995 470 F HN -0.009 nan 8.300 nan 0.000 0.480 471 V N 0.234 120.045 119.914 -0.172 0.000 2.261 471 V HA -0.312 3.808 4.120 0.000 0.000 0.246 471 V C 2.705 178.763 176.094 -0.061 0.000 1.047 471 V CA 2.883 65.087 62.300 -0.160 0.000 1.015 471 V CB -1.500 30.198 31.823 -0.209 0.000 0.642 471 V HN 0.405 nan 8.190 nan 0.000 0.446 472 K N 0.856 121.222 120.400 -0.058 0.000 1.987 472 K HA -0.309 4.011 4.320 0.000 0.000 0.216 472 K C 2.472 179.067 176.600 -0.009 0.000 1.051 472 K CA 2.580 58.850 56.287 -0.028 0.000 0.942 472 K CB -1.687 30.793 32.500 -0.033 0.000 0.722 472 K HN 0.721 nan 8.250 nan 0.000 0.444 473 S N -0.901 114.801 115.700 0.004 0.000 2.380 473 S HA 0.082 4.552 4.470 0.000 0.000 0.229 473 S C 1.951 176.564 174.600 0.021 0.000 1.043 473 S CA 2.010 60.224 58.200 0.023 0.000 1.038 473 S CB -0.881 62.355 63.200 0.061 0.000 0.872 473 S HN 2.134 nan 8.310 nan 0.000 0.456 474 G N -0.571 108.241 108.800 0.020 0.000 2.142 474 G HA2 0.202 4.163 3.960 0.000 0.000 0.225 474 G HA3 0.202 4.163 3.960 0.000 0.000 0.225 474 G C -0.034 174.874 174.900 0.013 0.000 1.015 474 G CA 0.485 45.592 45.100 0.012 0.000 0.716 474 G HN 1.429 nan 8.290 nan 0.000 0.508 475 K N 0.133 120.553 120.400 0.034 0.000 2.652 475 K HA 0.659 4.980 4.320 0.000 0.000 0.249 475 K C -0.774 175.783 176.600 -0.070 0.000 0.986 475 K CA -0.039 56.246 56.287 -0.002 0.000 0.867 475 K CB 1.421 33.928 32.500 0.011 0.000 1.201 475 K HN 0.647 nan 8.250 nan 0.000 0.450 476 D N 2.095 122.344 120.400 -0.251 0.000 2.428 476 D HA 0.471 5.111 4.640 0.000 0.000 0.221 476 D C 1.141 177.042 176.300 -0.664 0.000 1.123 476 D CA 0.150 53.699 54.000 -0.752 0.000 0.869 476 D CB 1.308 41.902 40.800 -0.342 0.000 1.032 476 D HN 0.520 nan 8.370 nan 0.000 0.506 477 A N 3.921 126.262 122.820 -0.797 0.000 2.014 477 A HA -0.156 4.165 4.320 0.000 0.000 0.218 477 A C 1.943 179.282 177.584 -0.409 0.000 1.163 477 A CA 1.050 52.863 52.037 -0.374 0.000 0.652 477 A CB -0.247 18.665 19.000 -0.147 0.000 0.808 477 A HN 0.675 nan 8.150 nan 0.000 0.449 478 Q N -1.232 118.229 119.800 -0.565 0.000 1.941 478 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 478 Q C 0.244 175.830 176.000 -0.691 0.000 0.982 478 Q CA 1.051 56.551 55.803 -0.505 0.000 0.839 478 Q CB -0.146 28.415 28.738 -0.295 0.000 0.904 478 Q HN 0.631 nan 8.270 nan 0.000 0.427 479 F N -0.023 119.836 119.950 -0.151 0.000 2.695 479 F HA 0.202 4.729 4.527 0.000 0.000 0.392 479 F C 0.103 175.836 175.800 -0.111 0.000 1.209 479 F CA -0.975 56.968 58.000 -0.095 0.000 1.138 479 F CB 0.464 39.425 39.000 -0.064 0.000 1.557 479 F HN -0.154 nan 8.300 nan 0.000 0.496 480 E N -0.096 120.194 120.200 0.149 0.000 2.598 480 E HA 0.225 4.576 4.350 0.000 0.000 0.233 480 E C -0.649 175.974 176.600 0.038 0.000 1.173 480 E CA -0.337 56.092 56.400 0.049 0.000 1.473 480 E CB 0.090 29.818 29.700 0.045 0.000 1.398 480 E HN 0.239 nan 8.360 nan 0.000 0.431 481 R N 2.576 123.104 120.500 0.046 0.000 2.248 481 R HA 0.183 4.523 4.340 0.000 0.000 0.328 481 R C -1.612 174.709 176.300 0.036 0.000 1.067 481 R CA -1.215 54.919 56.100 0.057 0.000 0.924 481 R CB 0.553 30.928 30.300 0.126 0.000 1.013 481 R HN 0.029 nan 8.270 nan 0.000 0.454 482 P HA 0.145 nan 4.420 nan 0.000 0.261 482 P C -1.132 176.183 177.300 0.026 0.000 1.352 482 P CA 0.301 63.413 63.100 0.019 0.000 0.891 482 P CB 0.400 32.107 31.700 0.012 0.000 1.383 483 D N 0.783 121.209 120.400 0.042 0.000 2.419 483 D HA 0.168 4.808 4.640 0.000 0.000 0.219 483 D C -1.370 174.977 176.300 0.078 0.000 1.349 483 D CA -0.327 53.701 54.000 0.046 0.000 0.964 483 D CB 0.721 41.544 40.800 0.037 0.000 1.463 483 D HN -0.148 nan 8.370 nan 0.000 0.573 484 L N 5.744 127.011 121.223 0.073 0.000 2.384 484 L HA 0.438 4.778 4.340 0.000 0.000 0.261 484 L C -1.303 175.617 176.870 0.083 0.000 1.024 484 L CA -1.209 53.697 54.840 0.110 0.000 0.899 484 L CB 1.215 43.295 42.059 0.035 0.000 1.243 484 L HN 0.126 nan 8.230 nan 0.000 0.449 485 P HA -0.115 nan 4.420 nan 0.000 0.199 485 P C -0.028 177.325 177.300 0.089 0.000 1.118 485 P CA 0.995 64.144 63.100 0.081 0.000 0.913 485 P CB 0.237 31.986 31.700 0.082 0.000 0.738 486 R N 0.074 120.649 120.500 0.125 0.000 2.297 486 R HA 0.201 4.541 4.340 0.000 0.000 0.308 486 R C 1.434 177.849 176.300 0.191 0.000 1.029 486 R CA -0.207 55.973 56.100 0.134 0.000 0.929 486 R CB 0.759 31.137 30.300 0.130 0.000 1.046 486 R HN 0.227 nan 8.270 nan 0.000 0.461 487 E N 1.571 121.853 120.200 0.137 0.000 2.265 487 E HA -0.140 4.210 4.350 0.000 0.000 0.196 487 E C -0.292 176.446 176.600 0.230 0.000 0.996 487 E CA 0.538 57.017 56.400 0.132 0.000 0.832 487 E CB 0.098 29.838 29.700 0.066 0.000 0.756 487 E HN 0.279 nan 8.360 nan 0.000 0.491 488 L N -0.357 121.012 121.223 0.243 0.000 3.315 488 L HA -0.164 4.177 4.340 0.000 0.000 0.667 488 L C -0.249 176.845 176.870 0.373 0.000 1.285 488 L CA 0.352 55.382 54.840 0.318 0.000 1.127 488 L CB -1.022 41.247 42.059 0.349 0.000 1.759 488 L HN 0.091 nan 8.230 nan 0.000 0.886 489 V N 0.675 120.773 119.914 0.308 0.000 3.544 489 V HA 0.280 4.400 4.120 0.000 0.000 0.298 489 V C 0.199 176.438 176.094 0.242 0.000 1.580 489 V CA 0.489 63.002 62.300 0.355 0.000 1.122 489 V CB 1.280 33.209 31.823 0.177 0.000 0.951 489 V HN 0.124 nan 8.190 nan 0.000 0.448 490 V N 2.250 122.161 119.914 -0.004 0.000 2.407 490 V HA 0.665 4.785 4.120 0.000 0.000 0.278 490 V C 0.736 176.555 176.094 -0.459 0.000 1.037 490 V CA -0.068 62.149 62.300 -0.139 0.000 0.900 490 V CB 1.289 33.051 31.823 -0.102 0.000 0.983 490 V HN 0.407 nan 8.190 nan 0.000 0.459 491 A N 8.604 131.270 122.820 -0.257 0.000 2.444 491 A HA 0.644 4.964 4.320 0.000 0.000 0.287 491 A C -2.236 175.165 177.584 -0.305 0.000 1.195 491 A CA -0.773 51.086 52.037 -0.296 0.000 0.858 491 A CB -0.360 18.625 19.000 -0.024 0.000 1.117 491 A HN 0.652 nan 8.150 nan 0.000 0.521 492 P HA 0.726 nan 4.420 nan 0.000 0.294 492 P C -1.084 175.544 177.300 -1.120 0.000 1.323 492 P CA -0.721 62.054 63.100 -0.543 0.000 1.015 492 P CB 1.232 32.709 31.700 -0.373 0.000 1.392 493 F N 0.069 119.592 119.950 -0.710 0.000 2.480 493 F HA 0.527 5.054 4.527 0.000 0.000 0.329 493 F C 0.095 175.320 175.800 -0.958 0.000 1.091 493 F CA -0.173 57.377 58.000 -0.750 0.000 0.972 493 F CB 1.503 40.293 39.000 -0.350 0.000 1.150 493 F HN 0.209 nan 8.300 nan 0.000 0.467 494 Y N 0.696 120.822 120.300 -0.290 0.000 2.598 494 Y HA 0.823 5.373 4.550 0.000 0.000 0.340 494 Y C -0.388 175.341 175.900 -0.285 0.000 1.038 494 Y CA -1.578 56.251 58.100 -0.452 0.000 1.100 494 Y CB 2.007 39.833 38.460 -1.056 0.000 1.281 494 Y HN 0.600 nan 8.280 nan 0.000 0.488 495 A N 1.782 124.656 122.820 0.090 0.000 2.456 495 A HA 0.677 4.997 4.320 0.000 0.000 0.288 495 A C -2.082 175.673 177.584 0.284 0.000 1.042 495 A CA -0.441 51.725 52.037 0.216 0.000 0.738 495 A CB 0.828 19.930 19.000 0.169 0.000 1.266 495 A HN 0.731 nan 8.150 nan 0.000 0.407 496 L N 2.044 123.447 121.223 0.300 0.000 2.298 496 L HA 0.430 4.770 4.340 0.000 0.000 0.284 496 L C 0.376 177.225 176.870 -0.035 0.000 1.013 496 L CA -0.273 54.656 54.840 0.149 0.000 0.824 496 L CB 1.612 43.743 42.059 0.119 0.000 1.221 496 L HN 0.880 nan 8.230 nan 0.000 0.418 497 E N 4.206 124.299 120.200 -0.178 0.000 2.344 497 E HA 0.354 4.704 4.350 0.000 0.000 0.270 497 E C -1.064 175.352 176.600 -0.305 0.000 1.021 497 E CA -0.440 55.666 56.400 -0.490 0.000 0.887 497 E CB 0.791 30.211 29.700 -0.466 0.000 0.997 497 E HN 0.429 nan 8.360 nan 0.000 0.429 498 I N 0.993 121.390 120.570 -0.289 0.000 2.969 498 I HA 0.858 5.028 4.170 0.000 0.000 0.307 498 I C -1.150 174.890 176.117 -0.128 0.000 1.149 498 I CA -1.010 60.186 61.300 -0.173 0.000 1.008 498 I CB 2.176 40.107 38.000 -0.114 0.000 1.232 498 I HN 0.450 nan 8.210 nan 0.000 0.435 499 A N 2.873 125.666 122.820 -0.045 0.000 2.577 499 A HA 0.827 5.147 4.320 0.000 0.000 0.297 499 A C -3.100 174.500 177.584 0.027 0.000 1.060 499 A CA -1.276 50.735 52.037 -0.043 0.000 0.697 499 A CB 1.171 20.115 19.000 -0.094 0.000 1.281 499 A HN 0.644 nan 8.150 nan 0.000 0.402 500 P HA 0.333 nan 4.420 nan 0.000 0.266 500 P C -0.224 177.120 177.300 0.073 0.000 1.186 500 P CA 0.613 63.757 63.100 0.074 0.000 0.767 500 P CB 0.873 32.688 31.700 0.192 0.000 0.820 501 A N 2.869 125.746 122.820 0.095 0.000 2.520 501 A HA 0.482 4.803 4.320 0.000 0.000 0.298 501 A C -0.581 177.015 177.584 0.019 0.000 1.051 501 A CA -0.728 51.261 52.037 -0.080 0.000 0.690 501 A CB 1.263 19.816 19.000 -0.745 0.000 1.281 501 A HN 0.279 nan 8.150 nan 0.000 0.402 502 V N 1.544 121.469 119.914 0.018 0.000 2.811 502 V HA 0.238 4.358 4.120 0.000 0.000 0.302 502 V C 0.995 177.122 176.094 0.056 0.000 1.063 502 V CA 1.161 63.464 62.300 0.005 0.000 1.088 502 V CB 1.076 32.870 31.823 -0.048 0.000 0.982 502 V HN 1.193 nan 8.190 nan 0.000 0.485 503 H N 1.465 120.503 119.070 -0.055 0.000 3.412 503 H HA 0.299 4.855 4.556 0.000 0.000 0.233 503 H C 0.017 175.341 175.328 -0.006 0.000 0.953 503 H CA 0.434 56.465 56.048 -0.027 0.000 1.049 503 H CB 0.412 30.200 29.762 0.043 0.000 1.406 503 H HN 0.783 nan 8.280 nan 0.000 0.557 504 H N -0.392 118.581 119.070 -0.163 0.000 2.930 504 H HA 0.490 5.046 4.556 0.000 0.000 0.371 504 H C -1.132 174.045 175.328 -0.251 0.000 1.169 504 H CA -0.140 55.746 56.048 -0.269 0.000 1.157 504 H CB 1.623 31.215 29.762 -0.284 0.000 1.789 504 H HN 0.196 nan 8.280 nan 0.000 0.547 505 T N 3.332 117.573 114.554 -0.522 0.000 3.053 505 T HA 0.192 4.542 4.350 0.000 0.000 0.363 505 T C 0.942 175.606 174.700 -0.060 0.000 1.239 505 T CA -0.756 61.120 62.100 -0.374 0.000 1.071 505 T CB 0.376 68.727 68.868 -0.862 0.000 1.089 505 T HN 0.476 nan 8.240 nan 0.000 0.527 506 M N 2.591 122.295 119.600 0.173 0.000 2.073 506 M HA 0.105 4.585 4.480 0.000 0.000 0.258 506 M C 1.932 178.324 176.300 0.154 0.000 1.070 506 M CA 1.705 57.141 55.300 0.226 0.000 1.103 506 M CB -1.050 31.660 32.600 0.184 0.000 1.321 506 M HN 0.798 nan 8.290 nan 0.000 0.405 507 G N -1.103 107.769 108.800 0.121 0.000 2.785 507 G HA2 0.410 4.370 3.960 0.000 0.000 0.256 507 G HA3 0.410 4.370 3.960 0.000 0.000 0.256 507 G C 0.318 175.277 174.900 0.099 0.000 1.248 507 G CA -0.030 45.130 45.100 0.100 0.000 0.914 507 G HN 0.759 nan 8.290 nan 0.000 0.580 508 G N -1.972 106.870 108.800 0.071 0.000 2.350 508 G HA2 0.266 4.226 3.960 0.000 0.000 0.276 508 G HA3 0.266 4.226 3.960 0.000 0.000 0.276 508 G C -0.641 174.271 174.900 0.020 0.000 1.313 508 G CA -0.780 44.357 45.100 0.063 0.000 0.903 508 G HN 0.755 nan 8.290 nan 0.000 0.490 509 L N 0.486 121.715 121.223 0.009 0.000 2.485 509 L HA 0.341 4.682 4.340 0.000 0.000 0.275 509 L C 0.719 177.570 176.870 -0.033 0.000 1.207 509 L CA -0.473 54.359 54.840 -0.013 0.000 0.855 509 L CB 0.833 42.883 42.059 -0.015 0.000 1.114 509 L HN 0.302 nan 8.230 nan 0.000 0.485 510 V N 4.690 124.580 119.914 -0.041 0.000 2.461 510 V HA 0.279 4.399 4.120 0.000 0.000 0.275 510 V C 0.342 176.394 176.094 -0.071 0.000 1.047 510 V CA -0.057 62.211 62.300 -0.054 0.000 0.955 510 V CB 1.062 32.859 31.823 -0.043 0.000 0.988 510 V HN 0.589 nan 8.190 nan 0.000 0.471 511 I N 2.075 122.590 120.570 -0.091 0.000 3.294 511 I HA 0.918 5.088 4.170 0.000 0.000 0.311 511 I C -0.706 175.360 176.117 -0.085 0.000 1.111 511 I CA -0.986 60.257 61.300 -0.096 0.000 0.976 511 I CB 2.293 40.222 38.000 -0.118 0.000 1.260 511 I HN 0.577 nan 8.210 nan 0.000 0.474 512 D N -1.215 119.152 120.400 -0.055 0.000 2.654 512 D HA 0.271 4.911 4.640 0.000 0.000 0.255 512 D C 0.876 177.198 176.300 0.037 0.000 1.101 512 D CA -0.000 53.988 54.000 -0.020 0.000 1.116 512 D CB 0.705 41.496 40.800 -0.015 0.000 1.348 512 D HN 0.765 nan 8.370 nan 0.000 0.609 513 T N -2.755 111.850 114.554 0.084 0.000 2.996 513 T HA -0.135 4.215 4.350 0.000 0.000 0.271 513 T C 1.121 175.923 174.700 0.170 0.000 1.126 513 T CA 0.990 63.194 62.100 0.173 0.000 1.103 513 T CB -0.352 68.577 68.868 0.102 0.000 0.870 513 T HN 0.412 nan 8.240 nan 0.000 0.528 514 K N 0.461 120.935 120.400 0.124 0.000 2.374 514 K HA 0.580 4.900 4.320 0.000 0.000 0.196 514 K C 1.144 177.866 176.600 0.203 0.000 1.023 514 K CA 0.362 56.733 56.287 0.140 0.000 1.103 514 K CB 0.226 32.796 32.500 0.116 0.000 0.848 514 K HN 0.379 nan 8.250 nan 0.000 0.528 515 A N 1.295 124.218 122.820 0.172 0.000 3.028 515 A HA -0.194 4.126 4.320 0.000 0.000 0.248 515 A C -0.326 177.292 177.584 0.057 0.000 1.316 515 A CA 0.678 52.811 52.037 0.159 0.000 1.003 515 A CB -1.919 17.240 19.000 0.265 0.000 1.148 515 A HN 0.433 nan 8.150 nan 0.000 0.828 516 E N -0.032 120.137 120.200 -0.051 0.000 2.316 516 E HA 0.413 4.763 4.350 0.000 0.000 0.275 516 E C 0.075 176.556 176.600 -0.198 0.000 1.029 516 E CA -0.151 56.086 56.400 -0.272 0.000 0.871 516 E CB 1.176 30.713 29.700 -0.272 0.000 1.022 516 E HN 0.384 nan 8.360 nan 0.000 0.418 517 V N 5.265 125.037 119.914 -0.236 0.000 2.432 517 V HA 0.083 4.203 4.120 0.000 0.000 0.271 517 V C 0.347 176.358 176.094 -0.139 0.000 1.046 517 V CA -0.513 61.697 62.300 -0.150 0.000 0.945 517 V CB 0.557 32.304 31.823 -0.128 0.000 0.992 517 V HN 0.516 nan 8.190 nan 0.000 0.471 518 K N 3.096 123.437 120.400 -0.098 0.000 2.218 518 K HA 0.542 4.863 4.320 0.000 0.000 0.276 518 K C 0.535 177.096 176.600 -0.064 0.000 1.022 518 K CA -0.033 56.207 56.287 -0.079 0.000 0.946 518 K CB 1.106 33.571 32.500 -0.059 0.000 1.000 518 K HN 0.843 nan 8.250 nan 0.000 0.468 519 S N 1.416 117.081 115.700 -0.057 0.000 2.576 519 S HA 0.010 4.480 4.470 0.000 0.000 0.276 519 S C 1.111 175.690 174.600 -0.034 0.000 1.339 519 S CA -0.266 57.907 58.200 -0.045 0.000 1.039 519 S CB 0.481 63.658 63.200 -0.039 0.000 0.902 519 S HN 0.576 nan 8.310 nan 0.000 0.516 520 E N 0.860 121.043 120.200 -0.028 0.000 2.107 520 E HA -0.092 4.258 4.350 0.000 0.000 0.191 520 E C 1.396 177.984 176.600 -0.019 0.000 0.982 520 E CA 0.947 57.334 56.400 -0.022 0.000 0.809 520 E CB 0.042 29.730 29.700 -0.020 0.000 0.756 520 E HN 0.740 nan 8.360 nan 0.000 0.459 521 K N -0.282 120.107 120.400 -0.019 0.000 2.044 521 K HA -0.072 4.249 4.320 0.000 0.000 0.204 521 K C 2.361 178.952 176.600 -0.016 0.000 1.049 521 K CA 1.693 57.971 56.287 -0.016 0.000 0.945 521 K CB -0.091 32.400 32.500 -0.014 0.000 0.724 521 K HN 0.192 nan 8.250 nan 0.000 0.440 522 T N -3.314 111.229 114.554 -0.019 0.000 2.818 522 T HA 0.111 4.461 4.350 0.000 0.000 0.246 522 T C 1.551 176.240 174.700 -0.019 0.000 1.036 522 T CA 1.159 63.248 62.100 -0.018 0.000 1.160 522 T CB 0.080 68.937 68.868 -0.019 0.000 0.869 522 T HN 0.340 nan 8.240 nan 0.000 0.419 523 G N 0.514 109.298 108.800 -0.025 0.000 2.192 523 G HA2 0.205 4.165 3.960 0.000 0.000 0.193 523 G HA3 0.205 4.165 3.960 0.000 0.000 0.193 523 G C 0.132 175.013 174.900 -0.030 0.000 0.999 523 G CA 0.493 45.578 45.100 -0.026 0.000 0.659 523 G HN 1.001 nan 8.290 nan 0.000 0.503 524 K N 0.302 120.682 120.400 -0.033 0.000 2.166 524 K HA 0.899 5.219 4.320 0.000 0.000 0.245 524 K C -2.736 173.829 176.600 -0.057 0.000 0.967 524 K CA -1.553 54.712 56.287 -0.037 0.000 0.863 524 K CB 0.476 32.961 32.500 -0.025 0.000 1.107 524 K HN 0.076 nan 8.250 nan 0.000 0.436 525 P HA 0.072 nan 4.420 nan 0.000 0.264 525 P C -0.039 177.187 177.300 -0.125 0.000 1.193 525 P CA -0.104 62.922 63.100 -0.123 0.000 0.763 525 P CB -0.004 31.610 31.700 -0.144 0.000 0.810 526 I N 1.805 122.288 120.570 -0.146 0.000 2.471 526 I HA 0.225 4.395 4.170 0.000 0.000 0.286 526 I C 0.208 176.214 176.117 -0.185 0.000 1.079 526 I CA -0.234 60.991 61.300 -0.125 0.000 1.398 526 I CB 0.602 38.543 38.000 -0.098 0.000 1.403 526 I HN 0.269 nan 8.210 nan 0.000 0.530 527 T N 3.122 117.600 114.554 -0.128 0.000 2.870 527 T HA 0.463 4.814 4.350 0.000 0.000 0.300 527 T C 1.190 175.731 174.700 -0.265 0.000 0.989 527 T CA 0.006 62.005 62.100 -0.169 0.000 1.139 527 T CB 1.071 69.963 68.868 0.040 0.000 0.920 527 T HN 1.504 nan 8.240 nan 0.000 0.537 528 G N 2.209 110.613 108.800 -0.659 0.000 2.253 528 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 528 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 528 G C 0.007 174.779 174.900 -0.213 0.000 0.998 528 G CA -0.028 44.770 45.100 -0.502 0.000 0.621 528 G HN 0.802 nan 8.290 nan 0.000 0.524 529 L N 0.782 121.819 121.223 -0.310 0.000 2.276 529 L HA 0.647 4.987 4.340 0.000 0.000 0.286 529 L C -0.012 176.590 176.870 -0.446 0.000 1.061 529 L CA -0.714 53.995 54.840 -0.219 0.000 0.807 529 L CB 0.690 42.649 42.059 -0.166 0.000 1.177 529 L HN 0.223 nan 8.230 nan 0.000 0.429 530 Y N 2.320 122.571 120.300 -0.083 0.000 2.602 530 Y HA 0.787 5.338 4.550 0.000 0.000 0.342 530 Y C 0.133 176.019 175.900 -0.022 0.000 1.029 530 Y CA -0.639 57.429 58.100 -0.054 0.000 1.080 530 Y CB 2.204 40.633 38.460 -0.051 0.000 1.284 530 Y HN 0.571 nan 8.280 nan 0.000 0.485 531 A N 0.684 123.583 122.820 0.133 0.000 2.601 531 A HA 0.959 5.279 4.320 0.000 0.000 0.291 531 A C -1.849 175.788 177.584 0.089 0.000 1.075 531 A CA -0.147 51.941 52.037 0.085 0.000 0.671 531 A CB 1.219 20.239 19.000 0.034 0.000 1.277 531 A HN 1.432 nan 8.150 nan 0.000 0.417 532 A N -0.679 122.191 122.820 0.084 0.000 2.583 532 A HA 1.019 5.339 4.320 0.000 0.000 0.292 532 A C 0.450 178.096 177.584 0.102 0.000 1.045 532 A CA 0.632 52.734 52.037 0.109 0.000 0.672 532 A CB 0.237 19.349 19.000 0.186 0.000 1.283 532 A HN 3.070 nan 8.150 nan 0.000 0.419 533 G N 0.139 109.013 108.800 0.124 0.000 2.615 533 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 533 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 533 G C 0.555 175.513 174.900 0.097 0.000 1.339 533 G CA 0.812 45.987 45.100 0.125 0.000 0.884 533 G HN 1.698 nan 8.290 nan 0.000 0.559 534 E N -0.937 119.307 120.200 0.074 0.000 2.510 534 E HA 0.081 4.431 4.350 0.000 0.000 0.202 534 E C 2.192 178.795 176.600 0.004 0.000 1.072 534 E CA 1.181 57.589 56.400 0.013 0.000 0.883 534 E CB -0.055 29.548 29.700 -0.162 0.000 0.818 534 E HN 0.755 nan 8.360 nan 0.000 0.548 535 V N 0.609 120.545 119.914 0.036 0.000 3.541 535 V HA -0.006 4.114 4.120 0.000 0.000 0.267 535 V C 0.835 176.953 176.094 0.040 0.000 1.213 535 V CA 1.220 63.550 62.300 0.051 0.000 1.149 535 V CB 0.029 31.888 31.823 0.059 0.000 0.822 535 V HN 0.422 nan 8.190 nan 0.000 0.462 536 T N -1.896 112.671 114.554 0.022 0.000 2.923 536 T HA 0.735 5.085 4.350 0.000 0.000 0.281 536 T C 0.151 174.854 174.700 0.004 0.000 0.995 536 T CA -0.016 62.075 62.100 -0.014 0.000 0.985 536 T CB 1.696 70.514 68.868 -0.084 0.000 1.114 536 T HN 0.384 nan 8.240 nan 0.000 0.548 537 G N -2.207 106.578 108.800 -0.025 0.000 2.630 537 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 537 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 537 G C 0.698 175.565 174.900 -0.055 0.000 1.285 537 G CA -0.436 44.661 45.100 -0.004 0.000 0.958 537 G HN 1.820 nan 8.290 nan 0.000 0.479 538 G N -1.631 107.144 108.800 -0.041 0.000 2.320 538 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 538 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 538 G C 1.381 176.194 174.900 -0.145 0.000 1.033 538 G CA 1.021 46.073 45.100 -0.079 0.000 0.620 538 G HN 1.241 nan 8.290 nan 0.000 0.517 539 V N 1.106 120.875 119.914 -0.242 0.000 2.283 539 V HA -0.032 4.088 4.120 0.000 0.000 0.243 539 V C 2.033 177.807 176.094 -0.532 0.000 1.039 539 V CA 2.227 64.276 62.300 -0.419 0.000 1.016 539 V CB -0.473 30.964 31.823 -0.644 0.000 0.650 539 V HN 0.602 nan 8.190 nan 0.000 0.449 540 H N -0.154 118.905 119.070 -0.019 0.000 2.517 540 H HA 0.357 4.913 4.556 0.000 0.000 0.282 540 H C 1.525 176.816 175.328 -0.061 0.000 1.023 540 H CA 0.623 56.648 56.048 -0.039 0.000 1.169 540 H CB -0.285 29.444 29.762 -0.056 0.000 1.454 540 H HN 0.478 nan 8.280 nan 0.000 0.556 541 G N 1.405 110.195 108.800 -0.017 0.000 2.627 541 G HA2 -0.412 3.548 3.960 0.000 0.000 0.312 541 G HA3 -0.412 3.548 3.960 0.000 0.000 0.312 541 G C 1.339 176.150 174.900 -0.148 0.000 1.299 541 G CA 1.206 46.259 45.100 -0.078 0.000 0.989 541 G HN 0.510 nan 8.290 nan 0.000 0.547 542 A N -0.147 122.471 122.820 -0.335 0.000 2.167 542 A HA 0.441 4.761 4.320 0.000 0.000 0.214 542 A C 1.022 178.451 177.584 -0.259 0.000 1.151 542 A CA 1.994 53.652 52.037 -0.632 0.000 0.735 542 A CB -0.250 18.248 19.000 -0.837 0.000 0.802 542 A HN 1.701 nan 8.150 nan 0.000 0.467 543 N N -1.228 117.398 118.700 -0.123 0.000 2.521 543 N HA 0.263 5.003 4.740 0.000 0.000 0.269 543 N C -1.080 174.401 175.510 -0.048 0.000 1.079 543 N CA -0.504 52.508 53.050 -0.063 0.000 0.980 543 N CB 1.066 39.514 38.487 -0.064 0.000 1.667 543 N HN 0.225 nan 8.380 nan 0.000 0.498 544 R N 4.207 124.649 120.500 -0.096 0.000 2.368 544 R HA 0.490 4.830 4.340 0.000 0.000 0.302 544 R C -0.564 175.660 176.300 -0.126 0.000 1.002 544 R CA -0.561 55.440 56.100 -0.165 0.000 0.929 544 R CB 0.664 30.641 30.300 -0.538 0.000 1.073 544 R HN 0.562 nan 8.270 nan 0.000 0.464 545 L N 2.804 123.989 121.223 -0.063 0.000 2.439 545 L HA 0.212 4.552 4.340 0.000 0.000 0.269 545 L C 1.056 177.897 176.870 -0.049 0.000 1.179 545 L CA -0.241 54.580 54.840 -0.032 0.000 0.828 545 L CB 0.840 42.906 42.059 0.010 0.000 1.106 545 L HN 0.844 nan 8.230 nan 0.000 0.467 546 G N 0.780 109.575 108.800 -0.009 0.000 2.299 546 G HA2 0.365 4.325 3.960 0.000 0.000 0.256 546 G HA3 0.365 4.325 3.960 0.000 0.000 0.256 546 G C 0.874 175.786 174.900 0.019 0.000 1.259 546 G CA 0.539 45.650 45.100 0.019 0.000 0.943 546 G HN 1.040 nan 8.290 nan 0.000 0.479 547 G N 2.175 110.985 108.800 0.018 0.000 2.284 547 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 547 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 547 G C 1.077 176.000 174.900 0.038 0.000 1.009 547 G CA 0.384 45.507 45.100 0.038 0.000 0.625 547 G HN 0.661 nan 8.290 nan 0.000 0.501 548 N N 0.877 119.586 118.700 0.016 0.000 2.463 548 N HA 0.308 5.048 4.740 0.000 0.000 0.181 548 N C 2.464 178.029 175.510 0.091 0.000 1.078 548 N CA 0.674 53.778 53.050 0.090 0.000 0.902 548 N CB -0.013 38.580 38.487 0.175 0.000 0.970 548 N HN 0.547 nan 8.380 nan 0.000 0.451 549 A N 1.573 124.357 122.820 -0.060 0.000 1.873 549 A HA -0.087 4.233 4.320 0.000 0.000 0.215 549 A C 1.972 179.610 177.584 0.090 0.000 1.186 549 A CA 0.885 52.912 52.037 -0.017 0.000 0.616 549 A CB -0.278 18.697 19.000 -0.042 0.000 0.823 549 A HN 0.106 nan 8.150 nan 0.000 0.442 550 I N -0.113 120.500 120.570 0.071 0.000 2.315 550 I HA -0.140 4.030 4.170 0.000 0.000 0.248 550 I C 2.595 178.773 176.117 0.102 0.000 1.117 550 I CA 1.502 62.854 61.300 0.088 0.000 1.404 550 I CB -1.603 36.444 38.000 0.078 0.000 1.071 550 I HN 0.225 nan 8.210 nan 0.000 0.419 551 S N 0.575 116.334 115.700 0.099 0.000 2.359 551 S HA -0.230 4.240 4.470 0.000 0.000 0.224 551 S C 1.750 176.423 174.600 0.123 0.000 1.035 551 S CA 1.870 60.124 58.200 0.089 0.000 1.018 551 S CB -0.244 63.007 63.200 0.085 0.000 0.876 551 S HN 0.514 nan 8.310 nan 0.000 0.448 552 D N 1.844 122.366 120.400 0.204 0.000 2.120 552 D HA -0.155 4.485 4.640 0.000 0.000 0.191 552 D C 2.043 178.519 176.300 0.294 0.000 0.994 552 D CA 2.000 56.188 54.000 0.314 0.000 0.838 552 D CB -0.700 40.338 40.800 0.397 0.000 0.976 552 D HN 0.512 nan 8.370 nan 0.000 0.447 553 I N -1.133 119.576 120.570 0.230 0.000 2.151 553 I HA -0.258 3.912 4.170 0.000 0.000 0.243 553 I C 2.221 178.443 176.117 0.176 0.000 1.080 553 I CA 1.364 62.780 61.300 0.194 0.000 1.339 553 I CB -0.755 37.334 38.000 0.150 0.000 1.039 553 I HN -0.025 nan 8.210 nan 0.000 0.409 554 V N 1.623 121.631 119.914 0.158 0.000 2.307 554 V HA -0.226 3.894 4.120 0.000 0.000 0.245 554 V C 2.699 178.861 176.094 0.112 0.000 1.045 554 V CA 2.629 65.042 62.300 0.187 0.000 1.024 554 V CB -1.121 30.816 31.823 0.191 0.000 0.651 554 V HN 0.543 nan 8.190 nan 0.000 0.449 555 T N -0.758 113.805 114.554 0.014 0.000 2.595 555 T HA -0.237 4.113 4.350 0.000 0.000 0.264 555 T C 1.791 176.321 174.700 -0.283 0.000 1.058 555 T CA 2.263 64.252 62.100 -0.185 0.000 1.166 555 T CB -0.465 68.246 68.868 -0.262 0.000 0.863 555 T HN 0.470 nan 8.240 nan 0.000 0.415 556 Y N 1.280 121.592 120.300 0.019 0.000 2.224 556 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 556 Y C 2.782 178.697 175.900 0.024 0.000 1.146 556 Y CA 0.877 58.987 58.100 0.017 0.000 1.182 556 Y CB -0.881 37.598 38.460 0.033 0.000 0.983 556 Y HN 0.294 nan 8.280 nan 0.000 0.524 557 G N -0.107 108.786 108.800 0.155 0.000 2.480 557 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 557 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 557 G C 1.718 176.655 174.900 0.062 0.000 1.200 557 G CA 1.078 46.259 45.100 0.135 0.000 0.782 557 G HN 0.268 nan 8.290 nan 0.000 0.554 558 R N -0.063 120.423 120.500 -0.024 0.000 2.113 558 R HA -0.097 4.243 4.340 0.000 0.000 0.244 558 R C 2.666 178.843 176.300 -0.205 0.000 1.142 558 R CA 1.679 57.623 56.100 -0.260 0.000 0.953 558 R CB -0.401 29.474 30.300 -0.708 0.000 0.860 558 R HN 0.461 nan 8.270 nan 0.000 0.438 559 I N 0.182 120.656 120.570 -0.160 0.000 2.179 559 I HA -0.267 3.904 4.170 0.000 0.000 0.242 559 I C 2.526 178.630 176.117 -0.022 0.000 1.088 559 I CA 1.444 62.687 61.300 -0.096 0.000 1.357 559 I CB -0.302 37.658 38.000 -0.067 0.000 1.051 559 I HN 0.281 nan 8.210 nan 0.000 0.409 560 A N 0.551 123.397 122.820 0.043 0.000 1.969 560 A HA -0.082 4.238 4.320 0.000 0.000 0.218 560 A C 2.398 179.926 177.584 -0.092 0.000 1.169 560 A CA 1.701 53.760 52.037 0.037 0.000 0.635 560 A CB -1.317 17.758 19.000 0.126 0.000 0.810 560 A HN 0.473 nan 8.150 nan 0.000 0.445 561 G N -0.473 108.296 108.800 -0.052 0.000 2.402 561 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 561 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 561 G C 1.728 176.563 174.900 -0.109 0.000 1.162 561 G CA 1.300 46.362 45.100 -0.063 0.000 0.777 561 G HN 0.742 nan 8.290 nan 0.000 0.539 562 A N 0.535 123.291 122.820 -0.106 0.000 1.898 562 A HA 0.072 4.392 4.320 0.000 0.000 0.216 562 A C 2.679 180.189 177.584 -0.123 0.000 1.181 562 A CA 2.135 54.110 52.037 -0.104 0.000 0.620 562 A CB -0.649 18.285 19.000 -0.111 0.000 0.819 562 A HN 0.307 nan 8.150 nan 0.000 0.442 563 S N -0.300 115.304 115.700 -0.160 0.000 2.363 563 S HA -0.089 4.381 4.470 0.000 0.000 0.218 563 S C 2.409 176.762 174.600 -0.412 0.000 1.035 563 S CA 1.476 59.562 58.200 -0.189 0.000 1.043 563 S CB -0.677 62.472 63.200 -0.086 0.000 0.986 563 S HN 0.859 nan 8.310 nan 0.000 0.423 564 A N 1.640 123.935 122.820 -0.876 0.000 1.915 564 A HA -0.183 4.138 4.320 0.000 0.000 0.220 564 A C 2.331 179.790 177.584 -0.208 0.000 1.198 564 A CA 2.371 53.936 52.037 -0.787 0.000 0.647 564 A CB -1.379 17.245 19.000 -0.626 0.000 0.825 564 A HN 0.603 nan 8.150 nan 0.000 0.456 565 A N -0.717 122.017 122.820 -0.144 0.000 1.851 565 A HA -0.037 4.283 4.320 0.000 0.000 0.216 565 A C 2.442 180.027 177.584 0.002 0.000 1.195 565 A CA 3.613 55.624 52.037 -0.044 0.000 0.622 565 A CB -1.234 17.742 19.000 -0.039 0.000 0.831 565 A HN 0.956 nan 8.150 nan 0.000 0.444 566 K N -1.132 119.270 120.400 0.002 0.000 2.059 566 K HA -0.236 4.084 4.320 0.000 0.000 0.212 566 K C 1.963 178.615 176.600 0.086 0.000 1.050 566 K CA 2.096 58.406 56.287 0.037 0.000 0.927 566 K CB -1.492 31.034 32.500 0.042 0.000 0.714 566 K HN 0.656 nan 8.250 nan 0.000 0.447 567 F N 0.934 120.871 119.950 -0.022 0.000 2.365 567 F HA 0.120 4.647 4.527 0.000 0.000 0.300 567 F C 2.406 178.217 175.800 0.018 0.000 1.090 567 F CA 1.004 59.020 58.000 0.027 0.000 1.408 567 F CB -0.007 39.046 39.000 0.089 0.000 1.060 567 F HN 0.257 nan 8.300 nan 0.000 0.534 568 A N -0.012 122.865 122.820 0.095 0.000 2.072 568 A HA 0.104 4.425 4.320 0.000 0.000 0.216 568 A C 1.913 179.476 177.584 -0.035 0.000 1.156 568 A CA 1.138 53.192 52.037 0.029 0.000 0.701 568 A CB -0.878 18.160 19.000 0.064 0.000 0.816 568 A HN 0.269 nan 8.150 nan 0.000 0.458 569 K N 0.500 120.876 120.400 -0.040 0.000 2.500 569 K HA 0.249 4.570 4.320 0.000 0.000 0.206 569 K C 0.160 176.714 176.600 -0.077 0.000 1.034 569 K CA 0.198 56.458 56.287 -0.045 0.000 1.179 569 K CB -0.931 31.554 32.500 -0.026 0.000 0.884 569 K HN 0.550 nan 8.250 nan 0.000 0.493 570 D N 0.000 120.315 120.400 -0.142 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 570 D CB 0.000 40.662 40.800 -0.231 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683