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 1ym4_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 -3 G C 0.000 174.890 174.900 -0.016 0.000 0.946 -3 G CA 0.000 45.129 45.100 0.048 0.000 0.502 -2 S N 0.083 115.596 115.700 -0.312 0.000 2.605 -2 S HA 0.702 5.204 4.470 0.052 0.000 0.308 -2 S C -1.647 172.640 174.600 -0.523 0.000 1.113 -2 S CA -0.576 57.488 58.200 -0.227 0.000 1.049 -2 S CB 0.523 63.646 63.200 -0.128 0.000 1.001 -2 S HN 0.315 nan 8.310 nan 0.000 0.480 -1 F N 4.811 124.798 119.950 0.063 0.000 2.438 -1 F HA 0.217 4.774 4.527 0.051 0.000 0.315 -1 F C 1.486 177.319 175.800 0.056 0.000 1.258 -1 F CA -0.761 57.280 58.000 0.068 0.000 1.180 -1 F CB 0.551 39.605 39.000 0.091 0.000 1.412 -1 F HN 0.525 nan 8.300 nan 0.000 0.544 0 V N -2.339 117.629 119.914 0.091 0.000 2.660 0 V HA -0.228 3.924 4.120 0.052 0.000 0.257 0 V C 1.754 177.908 176.094 0.101 0.000 1.088 0 V CA 1.843 64.189 62.300 0.077 0.000 1.106 0 V CB -0.416 31.426 31.823 0.031 0.000 0.686 0 V HN 0.384 nan 8.190 nan 0.000 0.481 1 E N 0.075 120.354 120.200 0.133 0.000 2.170 1 E HA 0.149 4.531 4.350 0.052 0.000 0.191 1 E C 2.076 178.779 176.600 0.173 0.000 0.981 1 E CA 1.128 57.616 56.400 0.147 0.000 0.830 1 E CB -0.255 29.530 29.700 0.143 0.000 0.775 1 E HN 0.632 nan 8.360 nan 0.000 0.470 2 M N -0.280 119.435 119.600 0.191 0.000 2.501 2 M HA 0.085 4.596 4.480 0.052 0.000 0.261 2 M C 0.136 176.507 176.300 0.118 0.000 1.129 2 M CA 0.025 55.424 55.300 0.165 0.000 1.126 2 M CB 0.709 33.409 32.600 0.167 0.000 1.359 2 M HN -0.200 nan 8.290 nan 0.000 0.471 3 V N 2.924 122.908 119.914 0.116 0.000 2.673 3 V HA -0.101 4.050 4.120 0.052 0.000 0.303 3 V C 0.369 176.478 176.094 0.024 0.000 1.046 3 V CA 0.746 63.087 62.300 0.068 0.000 1.126 3 V CB 0.209 32.069 31.823 0.063 0.000 0.934 3 V HN 0.559 nan 8.190 nan 0.000 0.487 4 D N 2.684 123.086 120.400 0.003 0.000 3.068 4 D HA -0.167 4.505 4.640 0.052 0.000 0.218 4 D C 0.948 177.213 176.300 -0.059 0.000 1.145 4 D CA 1.116 55.099 54.000 -0.028 0.000 0.896 4 D CB -1.002 39.776 40.800 -0.037 0.000 1.105 4 D HN 0.931 nan 8.370 nan 0.000 0.423 5 N N 0.572 119.254 118.700 -0.030 0.000 2.461 5 N HA -0.019 4.753 4.740 0.052 0.000 0.188 5 N C 0.512 176.004 175.510 -0.028 0.000 1.134 5 N CA 0.280 53.308 53.050 -0.037 0.000 0.878 5 N CB 0.083 38.607 38.487 0.061 0.000 0.972 5 N HN 0.355 nan 8.380 nan 0.000 0.456 6 L N -0.254 120.943 121.223 -0.042 0.000 2.334 6 L HA 0.590 4.961 4.340 0.052 0.000 0.272 6 L C 0.237 177.020 176.870 -0.145 0.000 1.020 6 L CA -0.949 53.846 54.840 -0.075 0.000 0.812 6 L CB 1.493 43.547 42.059 -0.008 0.000 1.264 6 L HN -0.040 nan 8.230 nan 0.000 0.439 7 R N -0.057 120.208 120.500 -0.392 0.000 2.810 7 R HA 0.893 5.265 4.340 0.052 0.000 0.266 7 R C -0.940 174.891 176.300 -0.783 0.000 1.061 7 R CA -0.776 55.020 56.100 -0.506 0.000 0.943 7 R CB 2.116 32.123 30.300 -0.487 0.000 1.237 7 R HN 0.823 nan 8.270 nan 0.000 0.459 8 G N 0.275 108.783 108.800 -0.486 0.000 2.328 8 G HA2 0.242 4.234 3.960 0.052 0.000 0.299 8 G HA3 0.242 4.234 3.960 0.052 0.000 0.299 8 G C -1.857 172.951 174.900 -0.153 0.000 1.435 8 G CA -0.869 44.062 45.100 -0.282 0.000 0.865 8 G HN 0.128 nan 8.290 nan 0.000 0.601 9 K N 0.019 120.385 120.400 -0.057 0.000 2.139 9 K HA 0.704 5.056 4.320 0.052 0.000 0.243 9 K C 0.319 176.848 176.600 -0.119 0.000 0.983 9 K CA -0.667 55.587 56.287 -0.055 0.000 0.890 9 K CB 1.684 34.185 32.500 0.002 0.000 1.090 9 K HN 0.499 nan 8.250 nan 0.000 0.445 10 S N -0.071 115.581 115.700 -0.080 0.000 2.488 10 S HA 0.318 4.819 4.470 0.052 0.000 0.278 10 S C 0.953 175.531 174.600 -0.037 0.000 1.259 10 S CA 1.036 59.198 58.200 -0.064 0.000 1.061 10 S CB -0.470 62.712 63.200 -0.031 0.000 0.910 10 S HN 0.751 nan 8.310 nan 0.000 0.491 11 G N 4.152 112.936 108.800 -0.028 0.000 2.162 11 G HA2 -0.248 3.744 3.960 0.052 0.000 0.260 11 G HA3 -0.248 3.744 3.960 0.052 0.000 0.260 11 G C 0.283 175.192 174.900 0.014 0.000 0.976 11 G CA 0.684 45.785 45.100 0.002 0.000 0.655 11 G HN 0.718 nan 8.290 nan 0.000 0.533 12 Q N -0.566 119.240 119.800 0.011 0.000 2.135 12 Q HA 0.487 4.858 4.340 0.052 0.000 0.222 12 Q C 1.046 177.138 176.000 0.153 0.000 0.808 12 Q CA 0.280 56.148 55.803 0.108 0.000 1.049 12 Q CB 1.318 30.131 28.738 0.126 0.000 1.168 12 Q HN 1.694 nan 8.270 nan 0.000 0.483 13 G N 0.586 109.381 108.800 -0.009 0.000 2.781 13 G HA2 -0.269 3.722 3.960 0.052 0.000 0.683 13 G HA3 -0.269 3.722 3.960 0.052 0.000 0.683 13 G C -1.223 173.584 174.900 -0.155 0.000 1.390 13 G CA -0.895 44.173 45.100 -0.054 0.000 0.850 13 G HN 0.158 nan 8.290 nan 0.000 0.557 14 Y N 0.011 120.259 120.300 -0.086 0.000 2.377 14 Y HA 0.698 5.279 4.550 0.052 0.000 0.339 14 Y C 0.657 176.494 175.900 -0.104 0.000 1.011 14 Y CA -0.298 57.730 58.100 -0.120 0.000 1.093 14 Y CB 1.846 40.232 38.460 -0.124 0.000 1.201 14 Y HN 0.841 nan 8.280 nan 0.000 0.455 15 Y N -0.114 120.218 120.300 0.053 0.000 2.605 15 Y HA 0.870 5.452 4.550 0.053 0.000 0.343 15 Y C -1.706 174.220 175.900 0.043 0.000 1.036 15 Y CA -1.732 56.369 58.100 0.002 0.000 1.065 15 Y CB 1.001 39.482 38.460 0.034 0.000 1.288 15 Y HN 0.464 nan 8.280 nan 0.000 0.481 16 V N 0.791 120.856 119.914 0.253 0.000 3.040 16 V HA 0.432 4.583 4.120 0.052 0.000 0.312 16 V C -1.029 175.203 176.094 0.230 0.000 1.115 16 V CA -0.936 61.469 62.300 0.174 0.000 0.998 16 V CB 1.987 33.847 31.823 0.061 0.000 1.042 16 V HN 0.983 nan 8.190 nan 0.000 0.433 17 E N 4.074 124.402 120.200 0.213 0.000 2.283 17 E HA 0.562 4.944 4.350 0.052 0.000 0.278 17 E C -0.935 175.722 176.600 0.096 0.000 1.027 17 E CA -0.316 56.193 56.400 0.181 0.000 0.843 17 E CB 1.074 30.909 29.700 0.226 0.000 1.062 17 E HN 0.662 nan 8.360 nan 0.000 0.401 18 M N 1.751 121.389 119.600 0.063 0.000 2.618 18 M HA 0.332 4.843 4.480 0.052 0.000 0.281 18 M C -0.761 175.556 176.300 0.027 0.000 1.267 18 M CA -0.885 54.429 55.300 0.022 0.000 0.845 18 M CB 2.559 35.151 32.600 -0.012 0.000 1.732 18 M HN 0.569 nan 8.290 nan 0.000 0.461 19 T N -0.910 113.657 114.554 0.022 0.000 2.908 19 T HA 0.885 5.266 4.350 0.052 0.000 0.290 19 T C -0.952 173.762 174.700 0.023 0.000 1.034 19 T CA -0.781 61.331 62.100 0.020 0.000 1.010 19 T CB 1.784 70.663 68.868 0.019 0.000 1.068 19 T HN 0.449 nan 8.240 nan 0.000 0.481 20 V N 0.886 120.799 119.914 -0.001 0.000 2.851 20 V HA 0.844 4.995 4.120 0.052 0.000 0.307 20 V C 0.568 176.689 176.094 0.045 0.000 1.129 20 V CA 0.279 62.559 62.300 -0.035 0.000 0.932 20 V CB 1.155 32.809 31.823 -0.282 0.000 1.024 20 V HN 1.716 nan 8.190 nan 0.000 0.426 21 G N 3.717 112.583 108.800 0.109 0.000 2.707 21 G HA2 0.043 4.034 3.960 0.052 0.000 0.686 21 G HA3 0.043 4.034 3.960 0.052 0.000 0.686 21 G C -0.524 174.446 174.900 0.117 0.000 1.315 21 G CA -0.272 44.937 45.100 0.182 0.000 0.832 21 G HN 1.053 nan 8.290 nan 0.000 0.573 22 S N 2.670 118.437 115.700 0.113 0.000 2.707 22 S HA 0.703 5.204 4.470 0.052 0.000 0.312 22 S C -1.972 172.666 174.600 0.063 0.000 1.116 22 S CA -0.626 57.619 58.200 0.075 0.000 1.078 22 S CB 2.552 65.793 63.200 0.068 0.000 0.997 22 S HN 0.798 nan 8.310 nan 0.000 0.477 23 P HA 0.290 nan 4.420 nan 0.000 0.273 23 P C -2.930 174.399 177.300 0.048 0.000 1.250 23 P CA -1.648 61.475 63.100 0.039 0.000 0.793 23 P CB -0.795 30.920 31.700 0.025 0.000 1.011 24 P HA 0.132 nan 4.420 nan 0.000 0.264 24 P C -0.515 176.805 177.300 0.034 0.000 1.193 24 P CA 0.640 63.763 63.100 0.038 0.000 0.763 24 P CB 0.163 31.877 31.700 0.024 0.000 0.810 25 Q N 1.558 121.383 119.800 0.041 0.000 2.333 25 Q HA 0.306 4.677 4.340 0.052 0.000 0.265 25 Q C -0.393 175.618 176.000 0.018 0.000 0.989 25 Q CA -0.470 55.353 55.803 0.033 0.000 0.842 25 Q CB 1.232 30.014 28.738 0.072 0.000 1.262 25 Q HN 0.356 nan 8.270 nan 0.000 0.451 26 T N 3.749 118.310 114.554 0.013 0.000 2.832 26 T HA 0.494 4.875 4.350 0.052 0.000 0.296 26 T C -0.245 174.464 174.700 0.015 0.000 0.968 26 T CA -0.088 62.022 62.100 0.017 0.000 1.107 26 T CB 0.259 69.140 68.868 0.022 0.000 0.916 26 T HN 0.348 nan 8.240 nan 0.000 0.517 27 L N 3.201 124.438 121.223 0.024 0.000 2.505 27 L HA 0.425 4.796 4.340 0.052 0.000 0.259 27 L C -0.592 176.306 176.870 0.047 0.000 0.952 27 L CA -1.195 53.658 54.840 0.023 0.000 0.840 27 L CB 2.218 44.286 42.059 0.014 0.000 1.358 27 L HN 0.458 nan 8.230 nan 0.000 0.409 28 N N 3.298 122.012 118.700 0.024 0.000 2.444 28 N HA 0.476 5.247 4.740 0.052 0.000 0.271 28 N C -0.936 174.635 175.510 0.101 0.000 1.069 28 N CA -0.277 52.793 53.050 0.034 0.000 0.965 28 N CB 1.703 40.041 38.487 -0.248 0.000 1.092 28 N HN 0.313 nan 8.380 nan 0.000 0.476 29 I N 2.748 123.407 120.570 0.148 0.000 2.418 29 I HA 0.280 4.481 4.170 0.052 0.000 0.287 29 I C 0.417 176.562 176.117 0.046 0.000 1.008 29 I CA -0.750 60.618 61.300 0.113 0.000 1.104 29 I CB 1.438 39.497 38.000 0.098 0.000 1.264 29 I HN 0.297 nan 8.210 nan 0.000 0.438 30 L N 6.755 127.886 121.223 -0.154 0.000 2.456 30 L HA 0.263 4.635 4.340 0.052 0.000 0.272 30 L C -0.349 176.395 176.870 -0.210 0.000 1.189 30 L CA -0.118 54.521 54.840 -0.334 0.000 0.846 30 L CB 1.053 42.504 42.059 -1.013 0.000 1.111 30 L HN 0.330 nan 8.230 nan 0.000 0.475 31 V N 4.270 124.093 119.914 -0.152 0.000 2.368 31 V HA 0.188 4.340 4.120 0.052 0.000 0.266 31 V C -0.508 175.495 176.094 -0.152 0.000 1.045 31 V CA -0.200 62.009 62.300 -0.153 0.000 0.899 31 V CB 1.011 32.756 31.823 -0.131 0.000 1.006 31 V HN 0.719 nan 8.190 nan 0.000 0.470 32 D N 3.203 123.515 120.400 -0.147 0.000 2.454 32 D HA 0.238 4.909 4.640 0.052 0.000 0.247 32 D C 1.178 177.445 176.300 -0.056 0.000 1.129 32 D CA -0.241 53.700 54.000 -0.099 0.000 0.877 32 D CB 1.578 42.318 40.800 -0.099 0.000 1.082 32 D HN 0.570 nan 8.370 nan 0.000 0.537 33 T N -0.143 114.381 114.554 -0.051 0.000 3.160 33 T HA 0.114 4.496 4.350 0.052 0.000 0.257 33 T C 1.623 176.447 174.700 0.205 0.000 1.147 33 T CA 0.244 62.360 62.100 0.026 0.000 1.064 33 T CB 0.203 68.974 68.868 -0.163 0.000 0.949 33 T HN 0.310 nan 8.240 nan 0.000 0.526 34 G N 0.938 109.824 108.800 0.143 0.000 3.042 34 G HA2 0.376 4.367 3.960 0.052 0.000 0.212 34 G HA3 0.376 4.367 3.960 0.052 0.000 0.212 34 G C 0.479 175.517 174.900 0.231 0.000 1.166 34 G CA 0.202 45.427 45.100 0.209 0.000 0.767 34 G HN 0.757 nan 8.290 nan 0.000 0.546 35 S N -1.807 113.990 115.700 0.162 0.000 2.720 35 S HA 0.660 5.161 4.470 0.052 0.000 0.287 35 S C -0.048 174.609 174.600 0.095 0.000 1.168 35 S CA -0.137 58.160 58.200 0.162 0.000 0.832 35 S CB 1.859 65.268 63.200 0.348 0.000 1.166 35 S HN -0.031 nan 8.310 nan 0.000 0.493 36 S N 0.106 115.866 115.700 0.100 0.000 3.009 36 S HA 0.388 4.889 4.470 0.052 0.000 0.254 36 S C -0.642 174.049 174.600 0.153 0.000 1.004 36 S CA -0.497 57.756 58.200 0.089 0.000 1.119 36 S CB -0.419 62.805 63.200 0.041 0.000 1.075 36 S HN 0.668 nan 8.310 nan 0.000 0.618 37 N N 1.269 120.101 118.700 0.220 0.000 2.405 37 N HA 0.523 5.294 4.740 0.052 0.000 0.299 37 N C -1.414 174.307 175.510 0.352 0.000 1.075 37 N CA -0.457 52.766 53.050 0.289 0.000 0.884 37 N CB 1.161 39.860 38.487 0.353 0.000 1.194 37 N HN 0.307 nan 8.380 nan 0.000 0.491 38 F N 1.838 121.867 119.950 0.132 0.000 2.385 38 F HA 0.709 5.267 4.527 0.052 0.000 0.360 38 F C -0.587 175.212 175.800 -0.002 0.000 1.122 38 F CA -0.675 57.351 58.000 0.043 0.000 1.090 38 F CB 0.474 39.498 39.000 0.041 0.000 1.150 38 F HN 0.464 nan 8.300 nan 0.000 0.472 39 A N 5.811 128.475 122.820 -0.260 0.000 2.449 39 A HA 0.760 5.111 4.320 0.052 0.000 0.302 39 A C -1.519 175.771 177.584 -0.490 0.000 1.048 39 A CA -0.548 51.153 52.037 -0.560 0.000 0.708 39 A CB 1.744 20.154 19.000 -0.984 0.000 1.274 39 A HN 1.002 nan 8.150 nan 0.000 0.410 40 V N -0.495 119.157 119.914 -0.436 0.000 2.971 40 V HA 0.918 5.069 4.120 0.052 0.000 0.309 40 V C 0.362 176.445 176.094 -0.018 0.000 1.130 40 V CA -0.234 61.959 62.300 -0.179 0.000 0.964 40 V CB 1.209 32.869 31.823 -0.272 0.000 1.029 40 V HN 1.776 nan 8.190 nan 0.000 0.427 41 G N 1.712 110.591 108.800 0.131 0.000 2.353 41 G HA2 0.529 4.520 3.960 0.052 0.000 0.239 41 G HA3 0.529 4.520 3.960 0.052 0.000 0.239 41 G C 0.473 175.453 174.900 0.134 0.000 1.295 41 G CA 0.173 45.341 45.100 0.112 0.000 0.884 41 G HN 2.117 nan 8.290 nan 0.000 0.537 42 A N 0.954 123.810 122.820 0.059 0.000 2.543 42 A HA 0.780 5.131 4.320 0.052 0.000 0.279 42 A C 0.401 177.864 177.584 -0.202 0.000 0.917 42 A CA 0.723 52.816 52.037 0.092 0.000 1.036 42 A CB 0.020 19.056 19.000 0.060 0.000 1.227 42 A HN 2.148 nan 8.150 nan 0.000 0.503 43 A N -0.146 122.286 122.820 -0.646 0.000 2.594 43 A HA 0.704 5.055 4.320 0.052 0.000 0.296 43 A C -3.357 173.664 177.584 -0.940 0.000 1.056 43 A CA -1.070 50.474 52.037 -0.822 0.000 0.693 43 A CB 0.283 19.102 19.000 -0.303 0.000 1.278 43 A HN 0.031 nan 8.150 nan 0.000 0.408 44 P HA 0.234 nan 4.420 nan 0.000 0.264 44 P C -0.720 176.499 177.300 -0.135 0.000 1.179 44 P CA 0.812 63.709 63.100 -0.338 0.000 0.763 44 P CB 0.135 31.744 31.700 -0.152 0.000 0.806 45 H N 2.735 121.692 119.070 -0.188 0.000 3.123 45 H HA 0.155 4.742 4.556 0.052 0.000 0.346 45 H C -2.305 172.924 175.328 -0.165 0.000 1.138 45 H CA -1.564 54.374 56.048 -0.182 0.000 1.273 45 H CB 1.699 31.340 29.762 -0.201 0.000 1.926 45 H HN 0.135 nan 8.280 nan 0.000 0.524 46 P HA -0.127 nan 4.420 nan 0.000 0.218 46 P C 1.041 178.456 177.300 0.192 0.000 1.154 46 P CA 1.657 64.648 63.100 -0.181 0.000 0.872 46 P CB -0.044 31.340 31.700 -0.526 0.000 0.790 47 F N -2.207 117.908 119.950 0.275 0.000 2.765 47 F HA 0.153 4.712 4.527 0.053 0.000 0.302 47 F C 0.969 176.590 175.800 -0.299 0.000 1.111 47 F CA -0.644 57.351 58.000 -0.009 0.000 1.359 47 F CB 0.063 39.067 39.000 0.007 0.000 1.097 47 F HN -0.168 nan 8.300 nan 0.000 0.577 48 L N -0.142 121.044 121.223 -0.061 0.000 2.309 48 L HA 0.275 4.647 4.340 0.052 0.000 0.282 48 L C 0.632 177.488 176.870 -0.023 0.000 1.036 48 L CA -0.400 54.295 54.840 -0.242 0.000 0.806 48 L CB 1.480 43.367 42.059 -0.287 0.000 1.220 48 L HN 0.160 nan 8.230 nan 0.000 0.429 49 H N 2.307 121.339 119.070 -0.064 0.000 2.648 49 H HA 0.180 4.768 4.556 0.052 0.000 0.265 49 H C -0.069 175.244 175.328 -0.024 0.000 0.961 49 H CA -0.290 55.737 56.048 -0.034 0.000 1.185 49 H CB 0.653 30.382 29.762 -0.056 0.000 1.449 49 H HN 0.493 nan 8.280 nan 0.000 0.523 50 R N -0.297 120.256 120.500 0.088 0.000 2.728 50 R HA 0.310 4.681 4.340 0.052 0.000 0.274 50 R C -2.055 174.286 176.300 0.069 0.000 1.032 50 R CA -1.031 55.076 56.100 0.012 0.000 0.866 50 R CB 1.361 31.643 30.300 -0.030 0.000 1.263 50 R HN 0.073 nan 8.270 nan 0.000 0.475 51 Y N -2.056 118.226 120.300 -0.029 0.000 2.725 51 Y HA 0.486 5.067 4.550 0.052 0.000 0.333 51 Y C -1.684 174.252 175.900 0.061 0.000 1.242 51 Y CA -1.684 56.405 58.100 -0.018 0.000 1.059 51 Y CB 0.595 39.024 38.460 -0.051 0.000 1.306 51 Y HN 0.593 nan 8.280 nan 0.000 0.454 52 Y N 2.998 123.373 120.300 0.125 0.000 2.537 52 Y HA 0.288 4.869 4.550 0.052 0.000 0.339 52 Y C -0.401 175.532 175.900 0.055 0.000 1.066 52 Y CA -0.603 57.513 58.100 0.027 0.000 1.357 52 Y CB 0.598 39.059 38.460 0.001 0.000 1.175 52 Y HN 0.674 nan 8.280 nan 0.000 0.525 53 Q N 7.265 127.006 119.800 -0.099 0.000 2.509 53 Q HA 0.233 4.604 4.340 0.052 0.000 0.230 53 Q C 1.052 176.770 176.000 -0.470 0.000 1.089 53 Q CA -0.355 55.299 55.803 -0.248 0.000 0.901 53 Q CB 0.795 29.415 28.738 -0.196 0.000 1.208 53 Q HN 0.801 nan 8.270 nan 0.000 0.529 54 R N 1.157 121.178 120.500 -0.797 0.000 2.091 54 R HA -0.213 4.158 4.340 0.052 0.000 0.238 54 R C 2.158 178.157 176.300 -0.501 0.000 1.136 54 R CA 1.607 57.141 56.100 -0.943 0.000 0.959 54 R CB 0.031 29.543 30.300 -1.314 0.000 0.856 54 R HN 0.593 nan 8.270 nan 0.000 0.437 55 Q N 1.129 120.732 119.800 -0.328 0.000 2.364 55 Q HA -0.140 4.231 4.340 0.052 0.000 0.209 55 Q C 1.582 177.525 176.000 -0.095 0.000 0.977 55 Q CA 1.462 57.166 55.803 -0.165 0.000 0.885 55 Q CB -0.139 28.531 28.738 -0.114 0.000 0.941 55 Q HN 0.449 nan 8.270 nan 0.000 0.464 56 L N 0.845 122.004 121.223 -0.108 0.000 2.558 56 L HA 0.172 4.543 4.340 0.052 0.000 0.225 56 L C 0.961 177.830 176.870 -0.002 0.000 1.128 56 L CA -0.049 54.762 54.840 -0.049 0.000 0.868 56 L CB 0.279 42.305 42.059 -0.056 0.000 1.006 56 L HN 0.024 nan 8.230 nan 0.000 0.454 57 S N -0.642 115.065 115.700 0.012 0.000 2.429 57 S HA 0.148 4.649 4.470 0.052 0.000 0.302 57 S C 1.188 175.863 174.600 0.125 0.000 1.115 57 S CA -0.485 57.777 58.200 0.103 0.000 1.095 57 S CB 1.254 64.579 63.200 0.208 0.000 0.987 57 S HN 0.298 nan 8.310 nan 0.000 0.474 58 S N 2.823 118.582 115.700 0.099 0.000 2.522 58 S HA -0.045 4.456 4.470 0.052 0.000 0.227 58 S C 1.201 175.861 174.600 0.100 0.000 0.986 58 S CA 0.788 59.041 58.200 0.088 0.000 0.929 58 S CB -0.521 62.714 63.200 0.058 0.000 0.769 58 S HN 0.822 nan 8.310 nan 0.000 0.529 59 T N -1.791 112.838 114.554 0.126 0.000 3.134 59 T HA 0.271 4.652 4.350 0.052 0.000 0.260 59 T C -0.056 174.727 174.700 0.139 0.000 1.027 59 T CA -0.681 61.484 62.100 0.108 0.000 0.913 59 T CB -0.672 68.253 68.868 0.095 0.000 1.046 59 T HN 0.444 nan 8.240 nan 0.000 0.553 60 Y N 2.943 123.290 120.300 0.079 0.000 2.309 60 Y HA 0.538 5.119 4.550 0.052 0.000 0.327 60 Y C -0.049 175.890 175.900 0.064 0.000 1.172 60 Y CA -1.249 56.907 58.100 0.094 0.000 1.280 60 Y CB 0.643 39.145 38.460 0.070 0.000 1.234 60 Y HN 0.023 nan 8.280 nan 0.000 0.512 61 R N 4.501 124.380 120.500 -1.034 0.000 2.574 61 R HA 0.184 4.555 4.340 0.052 0.000 0.288 61 R C -1.778 173.925 176.300 -0.994 0.000 1.004 61 R CA -1.085 54.539 56.100 -0.794 0.000 0.895 61 R CB 1.683 31.799 30.300 -0.307 0.000 1.191 61 R HN 0.686 nan 8.270 nan 0.000 0.444 62 D N 2.778 122.808 120.400 -0.616 0.000 2.249 62 D HA 0.134 4.806 4.640 0.052 0.000 0.246 62 D C 0.603 176.859 176.300 -0.074 0.000 1.114 62 D CA -0.331 53.555 54.000 -0.189 0.000 0.854 62 D CB 1.257 42.109 40.800 0.087 0.000 1.132 62 D HN 0.466 nan 8.370 nan 0.000 0.461 63 L N 3.200 124.418 121.223 -0.009 0.000 2.591 63 L HA 0.194 4.565 4.340 0.052 0.000 0.228 63 L C 0.692 177.581 176.870 0.032 0.000 1.133 63 L CA -0.109 54.737 54.840 0.011 0.000 0.880 63 L CB -0.241 41.837 42.059 0.033 0.000 1.033 63 L HN 0.487 nan 8.230 nan 0.000 0.450 64 R N 0.816 121.344 120.500 0.047 0.000 3.188 64 R HA -0.207 4.164 4.340 0.052 0.000 0.247 64 R C -0.194 176.134 176.300 0.048 0.000 0.918 64 R CA 0.639 56.768 56.100 0.049 0.000 0.629 64 R CB -1.530 28.790 30.300 0.034 0.000 1.087 64 R HN 0.249 nan 8.270 nan 0.000 0.462 65 K N -0.252 120.185 120.400 0.061 0.000 2.570 65 K HA 0.417 4.768 4.320 0.052 0.000 0.256 65 K C -0.194 176.452 176.600 0.077 0.000 0.939 65 K CA -0.105 56.217 56.287 0.059 0.000 0.833 65 K CB 1.618 34.150 32.500 0.054 0.000 1.318 65 K HN 0.170 nan 8.250 nan 0.000 0.433 66 G N 1.210 110.052 108.800 0.071 0.000 2.528 66 G HA2 0.598 4.589 3.960 0.052 0.000 0.289 66 G HA3 0.598 4.589 3.960 0.052 0.000 0.289 66 G C -1.194 173.766 174.900 0.100 0.000 1.192 66 G CA -0.469 44.684 45.100 0.089 0.000 0.921 66 G HN 0.413 nan 8.290 nan 0.000 0.512 67 V N -0.130 119.864 119.914 0.133 0.000 3.000 67 V HA 0.635 4.786 4.120 0.052 0.000 0.300 67 V C -2.142 174.017 176.094 0.108 0.000 1.251 67 V CA -0.910 61.462 62.300 0.120 0.000 0.972 67 V CB 2.028 33.947 31.823 0.160 0.000 1.065 67 V HN 0.866 nan 8.190 nan 0.000 0.431 68 Y N 5.189 125.379 120.300 -0.185 0.000 2.391 68 Y HA 0.806 5.387 4.550 0.053 0.000 0.341 68 Y C -1.221 174.338 175.900 -0.569 0.000 0.965 68 Y CA -0.972 56.917 58.100 -0.353 0.000 1.067 68 Y CB 2.182 40.507 38.460 -0.225 0.000 1.199 68 Y HN 0.430 nan 8.280 nan 0.000 0.450 69 V N 9.183 128.189 119.914 -1.514 0.000 2.419 69 V HA 0.439 4.590 4.120 0.052 0.000 0.287 69 V C -2.537 172.529 176.094 -1.712 0.000 1.017 69 V CA -1.512 59.837 62.300 -1.583 0.000 0.844 69 V CB 1.729 32.557 31.823 -1.658 0.000 1.011 69 V HN 0.669 nan 8.190 nan 0.000 0.429 70 P HA 0.508 nan 4.420 nan 0.000 0.294 70 P C -1.608 175.274 177.300 -0.696 0.000 1.294 70 P CA -0.444 62.121 63.100 -0.891 0.000 0.827 70 P CB 1.572 32.913 31.700 -0.599 0.000 0.992 71 Y N -0.258 119.933 120.300 -0.181 0.000 2.602 71 Y HA 0.250 4.832 4.550 0.052 0.000 0.330 71 Y C 2.355 178.240 175.900 -0.025 0.000 1.114 71 Y CA -0.341 57.722 58.100 -0.062 0.000 1.182 71 Y CB 0.296 38.777 38.460 0.036 0.000 1.305 71 Y HN 0.230 nan 8.280 nan 0.000 0.502 72 T N -0.093 114.569 114.554 0.179 0.000 2.685 72 T HA -0.252 4.130 4.350 0.052 0.000 0.268 72 T C 0.349 175.106 174.700 0.095 0.000 1.034 72 T CA 1.710 63.861 62.100 0.085 0.000 1.149 72 T CB -0.174 68.724 68.868 0.050 0.000 0.860 72 T HN 0.516 nan 8.240 nan 0.000 0.449 73 Q N -0.256 119.632 119.800 0.147 0.000 2.294 73 Q HA 0.476 4.848 4.340 0.052 0.000 0.264 73 Q C -0.611 175.524 176.000 0.225 0.000 0.992 73 Q CA -0.233 55.653 55.803 0.139 0.000 0.747 73 Q CB 1.371 30.165 28.738 0.094 0.000 1.262 73 Q HN 0.422 nan 8.270 nan 0.000 0.452 74 G N 2.848 111.786 108.800 0.230 0.000 2.663 74 G HA2 -0.052 3.940 3.960 0.052 0.000 0.686 74 G HA3 -0.052 3.940 3.960 0.052 0.000 0.686 74 G C -1.567 173.518 174.900 0.308 0.000 1.246 74 G CA -0.309 44.988 45.100 0.328 0.000 0.795 74 G HN 0.836 nan 8.290 nan 0.000 0.627 75 K N -0.614 119.920 120.400 0.223 0.000 2.625 75 K HA 0.716 5.067 4.320 0.052 0.000 0.284 75 K C -0.741 175.788 176.600 -0.119 0.000 0.984 75 K CA -0.982 55.235 56.287 -0.116 0.000 0.865 75 K CB 1.682 34.103 32.500 -0.131 0.000 1.468 75 K HN 1.647 nan 8.250 nan 0.000 0.407 76 W N 0.635 121.773 121.300 -0.271 0.000 3.042 76 W HA 0.703 5.393 4.660 0.051 0.000 0.342 76 W C -1.587 174.902 176.519 -0.050 0.000 1.240 76 W CA -0.693 56.518 57.345 -0.225 0.000 1.166 76 W CB 1.288 30.426 29.460 -0.535 0.000 1.469 76 W HN 0.879 nan 8.180 nan 0.000 0.579 77 E N 0.280 120.740 120.200 0.433 0.000 2.367 77 E HA 0.665 5.047 4.350 0.052 0.000 0.273 77 E C -0.574 176.288 176.600 0.437 0.000 0.903 77 E CA -0.507 56.124 56.400 0.385 0.000 0.764 77 E CB 2.534 32.359 29.700 0.208 0.000 1.252 77 E HN 0.866 nan 8.360 nan 0.000 0.446 78 G N 1.560 110.584 108.800 0.373 0.000 2.490 78 G HA2 0.319 4.311 3.960 0.052 0.000 0.308 78 G HA3 0.319 4.311 3.960 0.052 0.000 0.308 78 G C -1.483 173.530 174.900 0.189 0.000 1.286 78 G CA -0.752 44.492 45.100 0.241 0.000 0.825 78 G HN 0.474 nan 8.290 nan 0.000 0.479 79 E N -0.312 119.972 120.200 0.139 0.000 2.183 79 E HA 0.574 4.955 4.350 0.052 0.000 0.271 79 E C -0.427 176.261 176.600 0.147 0.000 0.919 79 E CA -0.534 55.943 56.400 0.129 0.000 0.781 79 E CB 2.566 32.330 29.700 0.105 0.000 1.140 79 E HN 0.322 nan 8.360 nan 0.000 0.402 80 L N 1.840 123.148 121.223 0.142 0.000 2.399 80 L HA 0.702 5.073 4.340 0.052 0.000 0.266 80 L C 0.673 177.631 176.870 0.147 0.000 1.114 80 L CA -0.007 54.916 54.840 0.140 0.000 0.804 80 L CB 1.027 43.156 42.059 0.117 0.000 1.146 80 L HN 0.732 nan 8.230 nan 0.000 0.451 81 G N 0.100 108.988 108.800 0.146 0.000 2.428 81 G HA2 0.549 4.540 3.960 0.052 0.000 0.304 81 G HA3 0.549 4.540 3.960 0.052 0.000 0.304 81 G C -1.310 173.651 174.900 0.101 0.000 1.303 81 G CA 0.065 45.231 45.100 0.111 0.000 0.825 81 G HN 0.626 nan 8.290 nan 0.000 0.484 82 T N -2.248 112.326 114.554 0.034 0.000 2.864 82 T HA 0.787 5.168 4.350 0.052 0.000 0.299 82 T C -1.561 173.204 174.700 0.108 0.000 1.166 82 T CA -0.527 61.620 62.100 0.079 0.000 1.007 82 T CB 2.959 71.847 68.868 0.033 0.000 1.219 82 T HN 0.856 nan 8.240 nan 0.000 0.506 83 D N -0.542 119.945 120.400 0.146 0.000 2.764 83 D HA 0.280 4.951 4.640 0.052 0.000 0.293 83 D C -1.126 175.258 176.300 0.140 0.000 1.287 83 D CA -0.666 53.437 54.000 0.171 0.000 0.768 83 D CB 1.366 42.344 40.800 0.297 0.000 1.288 83 D HN 0.727 nan 8.370 nan 0.000 0.426 84 L N 1.008 122.305 121.223 0.123 0.000 2.380 84 L HA 0.496 4.867 4.340 0.052 0.000 0.273 84 L C -0.048 176.890 176.870 0.115 0.000 1.138 84 L CA -0.471 54.428 54.840 0.100 0.000 0.832 84 L CB 0.992 43.097 42.059 0.077 0.000 1.124 84 L HN 0.110 nan 8.230 nan 0.000 0.454 85 V N 2.138 122.132 119.914 0.132 0.000 2.823 85 V HA 0.632 4.783 4.120 0.052 0.000 0.312 85 V C -0.241 175.927 176.094 0.123 0.000 1.072 85 V CA -0.441 61.953 62.300 0.157 0.000 0.937 85 V CB 2.144 34.138 31.823 0.285 0.000 1.013 85 V HN 0.858 nan 8.190 nan 0.000 0.430 86 S N 3.273 119.023 115.700 0.084 0.000 2.607 86 S HA 0.767 5.269 4.470 0.052 0.000 0.273 86 S C -1.513 173.109 174.600 0.036 0.000 1.148 86 S CA -0.586 57.652 58.200 0.064 0.000 0.833 86 S CB 1.757 64.979 63.200 0.038 0.000 1.130 86 S HN 0.554 nan 8.310 nan 0.000 0.470 87 I N 3.487 124.078 120.570 0.035 0.000 2.537 87 I HA 0.317 4.518 4.170 0.052 0.000 0.276 87 I C -1.972 174.142 176.117 -0.004 0.000 1.063 87 I CA -2.199 59.113 61.300 0.019 0.000 1.144 87 I CB 1.923 39.948 38.000 0.042 0.000 1.252 87 I HN 0.480 nan 8.210 nan 0.000 0.480 88 P HA -0.222 nan 4.420 nan 0.000 0.216 88 P C 0.636 177.782 177.300 -0.257 0.000 1.167 88 P CA 1.665 64.645 63.100 -0.201 0.000 0.933 88 P CB 0.022 31.539 31.700 -0.305 0.000 0.793 89 H N -0.895 118.206 119.070 0.051 0.000 2.713 89 H HA 0.470 5.058 4.556 0.052 0.000 0.294 89 H C 1.083 176.449 175.328 0.064 0.000 1.366 89 H CA 0.330 56.412 56.048 0.056 0.000 1.139 89 H CB -0.596 29.198 29.762 0.053 0.000 1.487 89 H HN 0.172 nan 8.280 nan 0.000 0.504 90 G N 0.923 109.793 108.800 0.116 0.000 3.085 90 G HA2 0.246 4.238 3.960 0.052 0.000 0.264 90 G HA3 0.246 4.238 3.960 0.052 0.000 0.264 90 G C -2.620 172.343 174.900 0.104 0.000 1.206 90 G CA -1.168 44.001 45.100 0.115 0.000 0.809 90 G HN -0.056 nan 8.290 nan 0.000 0.592 91 P HA 0.054 nan 4.420 nan 0.000 0.267 91 P C -0.636 176.701 177.300 0.062 0.000 1.209 91 P CA -0.168 62.987 63.100 0.092 0.000 0.763 91 P CB 0.617 32.361 31.700 0.075 0.000 0.816 92 N N 3.441 122.177 118.700 0.061 0.000 2.670 92 N HA 0.137 4.909 4.740 0.052 0.000 0.296 92 N C -0.973 174.553 175.510 0.027 0.000 1.216 92 N CA 0.304 53.378 53.050 0.039 0.000 1.123 92 N CB -0.632 37.880 38.487 0.040 0.000 1.459 92 N HN 0.251 nan 8.380 nan 0.000 0.509 93 V N 1.574 121.499 119.914 0.018 0.000 2.950 93 V HA 0.317 4.468 4.120 0.052 0.000 0.295 93 V C -0.823 175.271 176.094 -0.001 0.000 1.297 93 V CA -0.606 61.694 62.300 0.001 0.000 0.962 93 V CB 2.032 33.844 31.823 -0.018 0.000 1.081 93 V HN 0.327 nan 8.190 nan 0.000 0.432 94 T N 5.892 120.444 114.554 -0.004 0.000 2.837 94 T HA 0.740 5.121 4.350 0.052 0.000 0.285 94 T C -0.279 174.413 174.700 -0.014 0.000 0.984 94 T CA -0.027 62.078 62.100 0.008 0.000 1.049 94 T CB 1.408 70.285 68.868 0.016 0.000 0.947 94 T HN 1.421 nan 8.240 nan 0.000 0.472 95 V N 1.195 121.106 119.914 -0.005 0.000 3.102 95 V HA 0.779 4.930 4.120 0.052 0.000 0.312 95 V C -0.702 175.396 176.094 0.005 0.000 1.135 95 V CA -1.594 60.679 62.300 -0.045 0.000 1.022 95 V CB 2.106 33.839 31.823 -0.151 0.000 1.056 95 V HN 0.867 nan 8.190 nan 0.000 0.436 96 R N 1.972 122.464 120.500 -0.013 0.000 2.294 96 R HA 0.865 5.236 4.340 0.052 0.000 0.319 96 R C -0.442 175.880 176.300 0.036 0.000 0.984 96 R CA 0.351 56.470 56.100 0.031 0.000 0.861 96 R CB 1.288 31.597 30.300 0.015 0.000 1.104 96 R HN 1.411 nan 8.270 nan 0.000 0.451 97 A N 3.657 126.550 122.820 0.122 0.000 2.569 97 A HA 0.444 4.795 4.320 0.052 0.000 0.290 97 A C -1.244 176.468 177.584 0.214 0.000 1.136 97 A CA -1.092 51.046 52.037 0.167 0.000 0.710 97 A CB 1.452 20.628 19.000 0.294 0.000 1.303 97 A HN 0.800 nan 8.150 nan 0.000 0.413 98 N N 0.242 119.070 118.700 0.213 0.000 2.518 98 N HA 0.453 5.224 4.740 0.052 0.000 0.266 98 N C -0.953 174.708 175.510 0.252 0.000 1.196 98 N CA 0.547 53.712 53.050 0.193 0.000 0.947 98 N CB 0.841 39.425 38.487 0.162 0.000 1.098 98 N HN 0.512 nan 8.380 nan 0.000 0.450 99 I N 0.733 121.394 120.570 0.151 0.000 2.569 99 I HA 0.326 4.527 4.170 0.052 0.000 0.290 99 I C -0.465 175.663 176.117 0.018 0.000 1.088 99 I CA -0.976 60.324 61.300 -0.001 0.000 1.047 99 I CB 2.014 39.978 38.000 -0.060 0.000 1.237 99 I HN 0.376 nan 8.210 nan 0.000 0.421 100 A N 4.702 127.472 122.820 -0.084 0.000 2.260 100 A HA 0.800 5.152 4.320 0.052 0.000 0.308 100 A C 0.078 177.574 177.584 -0.147 0.000 1.254 100 A CA -0.475 51.540 52.037 -0.037 0.000 0.874 100 A CB 0.837 19.835 19.000 -0.004 0.000 1.153 100 A HN 0.807 nan 8.150 nan 0.000 0.527 101 A N 4.027 126.849 122.820 0.003 0.000 2.391 101 A HA 0.542 4.893 4.320 0.052 0.000 0.316 101 A C 0.056 177.629 177.584 -0.018 0.000 1.381 101 A CA -0.340 51.717 52.037 0.033 0.000 0.998 101 A CB -0.546 18.505 19.000 0.085 0.000 1.147 101 A HN 0.762 nan 8.150 nan 0.000 0.545 102 I N 3.267 123.772 120.570 -0.108 0.000 2.517 102 I HA 0.045 4.246 4.170 0.052 0.000 0.285 102 I C 1.516 177.665 176.117 0.054 0.000 1.106 102 I CA 0.400 61.669 61.300 -0.050 0.000 1.402 102 I CB 0.919 38.837 38.000 -0.135 0.000 1.399 102 I HN 0.807 nan 8.210 nan 0.000 0.535 103 T N 1.000 115.609 114.554 0.091 0.000 2.971 103 T HA 0.288 4.669 4.350 0.052 0.000 0.252 103 T C 0.474 175.231 174.700 0.096 0.000 1.022 103 T CA -0.143 61.991 62.100 0.057 0.000 0.980 103 T CB 0.304 69.192 68.868 0.034 0.000 1.044 103 T HN 0.556 nan 8.240 nan 0.000 0.501 104 E N 1.131 121.424 120.200 0.154 0.000 2.308 104 E HA 0.593 4.974 4.350 0.052 0.000 0.275 104 E C -1.324 175.411 176.600 0.224 0.000 0.890 104 E CA -0.751 55.749 56.400 0.166 0.000 0.754 104 E CB 2.428 32.195 29.700 0.112 0.000 1.207 104 E HN 0.400 nan 8.360 nan 0.000 0.426 105 S N 1.610 117.455 115.700 0.242 0.000 2.607 105 S HA 0.548 5.049 4.470 0.052 0.000 0.273 105 S C -1.569 173.171 174.600 0.233 0.000 1.148 105 S CA -0.963 57.379 58.200 0.236 0.000 0.833 105 S CB 2.341 65.661 63.200 0.199 0.000 1.130 105 S HN 0.507 nan 8.310 nan 0.000 0.470 106 D N 0.417 120.952 120.400 0.225 0.000 2.736 106 D HA 0.255 4.926 4.640 0.052 0.000 0.243 106 D C -0.854 175.589 176.300 0.239 0.000 1.304 106 D CA -0.331 53.792 54.000 0.206 0.000 0.934 106 D CB 0.952 41.841 40.800 0.148 0.000 1.382 106 D HN 0.783 nan 8.370 nan 0.000 0.571 107 K N 2.345 122.895 120.400 0.250 0.000 3.035 107 K HA -0.245 4.106 4.320 0.052 0.000 0.262 107 K C 0.195 176.962 176.600 0.278 0.000 1.024 107 K CA 0.631 57.067 56.287 0.248 0.000 0.748 107 K CB -1.185 31.428 32.500 0.189 0.000 1.247 107 K HN 0.443 nan 8.250 nan 0.000 0.482 108 F N -0.018 119.995 119.950 0.105 0.000 2.390 108 F HA 0.264 4.822 4.527 0.052 0.000 0.281 108 F C 0.571 176.376 175.800 0.007 0.000 1.016 108 F CA 0.007 58.028 58.000 0.035 0.000 1.286 108 F CB 0.358 39.299 39.000 -0.098 0.000 1.134 108 F HN -0.051 nan 8.300 nan 0.000 0.597 109 F N 2.149 122.089 119.950 -0.017 0.000 2.443 109 F HA 0.290 4.849 4.527 0.052 0.000 0.353 109 F C 0.026 175.738 175.800 -0.146 0.000 1.101 109 F CA -0.300 57.480 58.000 -0.366 0.000 1.226 109 F CB 0.373 39.148 39.000 -0.375 0.000 1.140 109 F HN -0.249 nan 8.300 nan 0.000 0.557 110 I N 2.873 123.255 120.570 -0.313 0.000 2.359 110 I HA 0.110 4.312 4.170 0.052 0.000 0.294 110 I C 0.040 175.824 176.117 -0.555 0.000 0.987 110 I CA -0.735 60.373 61.300 -0.319 0.000 1.225 110 I CB 1.141 38.986 38.000 -0.258 0.000 1.366 110 I HN 0.498 nan 8.210 nan 0.000 0.466 111 N N 4.789 122.923 118.700 -0.943 0.000 2.429 111 N HA 0.158 4.929 4.740 0.052 0.000 0.271 111 N C 0.793 176.007 175.510 -0.494 0.000 1.272 111 N CA 1.327 53.756 53.050 -1.035 0.000 0.921 111 N CB 0.385 38.077 38.487 -1.325 0.000 1.128 111 N HN 0.838 nan 8.380 nan 0.000 0.481 112 G N 1.990 110.557 108.800 -0.388 0.000 2.141 112 G HA2 -0.330 3.661 3.960 0.052 0.000 0.242 112 G HA3 -0.330 3.661 3.960 0.052 0.000 0.242 112 G C 1.100 175.852 174.900 -0.246 0.000 0.982 112 G CA 0.778 45.731 45.100 -0.245 0.000 0.662 112 G HN 0.850 nan 8.290 nan 0.000 0.527 113 S N -0.351 115.119 115.700 -0.384 0.000 2.382 113 S HA -0.096 4.406 4.470 0.052 0.000 0.228 113 S C 1.416 175.865 174.600 -0.251 0.000 1.027 113 S CA 1.783 59.779 58.200 -0.339 0.000 0.991 113 S CB -0.355 62.361 63.200 -0.805 0.000 0.823 113 S HN 1.614 nan 8.310 nan 0.000 0.469 114 N N -0.453 117.995 118.700 -0.419 0.000 2.997 114 N HA -0.118 4.654 4.740 0.052 0.000 0.214 114 N C -0.483 174.700 175.510 -0.544 0.000 0.904 114 N CA 0.765 53.595 53.050 -0.366 0.000 1.021 114 N CB -1.310 37.082 38.487 -0.158 0.000 1.040 114 N HN 0.833 nan 8.380 nan 0.000 0.573 115 W N 0.394 121.402 121.300 -0.487 0.000 2.639 115 W HA 0.652 5.343 4.660 0.052 0.000 0.347 115 W C -0.065 176.317 176.519 -0.228 0.000 1.067 115 W CA -0.460 56.621 57.345 -0.440 0.000 1.218 115 W CB 0.529 29.790 29.460 -0.332 0.000 1.393 115 W HN -0.079 nan 8.180 nan 0.000 0.557 116 E N 1.077 121.375 120.200 0.163 0.000 2.630 116 E HA 0.352 4.733 4.350 0.052 0.000 0.218 116 E C 0.491 177.302 176.600 0.352 0.000 0.977 116 E CA -0.007 56.430 56.400 0.062 0.000 1.038 116 E CB 1.425 31.076 29.700 -0.081 0.000 1.051 116 E HN 0.638 nan 8.360 nan 0.000 0.487 117 G N 0.097 109.198 108.800 0.502 0.000 2.600 117 G HA2 0.618 4.609 3.960 0.052 0.000 0.293 117 G HA3 0.618 4.609 3.960 0.052 0.000 0.293 117 G C -1.783 173.264 174.900 0.245 0.000 1.408 117 G CA -0.695 44.621 45.100 0.360 0.000 0.782 117 G HN 0.064 nan 8.290 nan 0.000 0.482 118 I N -0.459 120.214 120.570 0.171 0.000 2.647 118 I HA 0.691 4.892 4.170 0.052 0.000 0.295 118 I C -1.609 174.626 176.117 0.196 0.000 1.078 118 I CA -1.272 60.085 61.300 0.096 0.000 1.048 118 I CB 2.188 40.297 38.000 0.182 0.000 1.239 118 I HN 0.452 nan 8.210 nan 0.000 0.421 119 L N 7.526 128.790 121.223 0.068 0.000 2.313 119 L HA 0.621 4.993 4.340 0.052 0.000 0.273 119 L C -0.023 176.829 176.870 -0.030 0.000 1.028 119 L CA -0.068 54.767 54.840 -0.009 0.000 0.871 119 L CB 0.954 42.854 42.059 -0.265 0.000 1.242 119 L HN 0.634 nan 8.230 nan 0.000 0.434 120 G N 5.061 113.909 108.800 0.080 0.000 2.372 120 G HA2 0.325 4.316 3.960 0.052 0.000 0.286 120 G HA3 0.325 4.316 3.960 0.052 0.000 0.286 120 G C 0.535 175.438 174.900 0.005 0.000 1.153 120 G CA -0.364 44.778 45.100 0.070 0.000 0.985 120 G HN 0.731 nan 8.290 nan 0.000 0.429 121 L N 2.007 123.184 121.223 -0.077 0.000 2.592 121 L HA 0.207 4.579 4.340 0.052 0.000 0.227 121 L C 2.023 178.877 176.870 -0.028 0.000 1.127 121 L CA -0.137 54.605 54.840 -0.164 0.000 0.884 121 L CB -0.156 41.610 42.059 -0.489 0.000 1.065 121 L HN 0.598 nan 8.230 nan 0.000 0.457 122 A N -0.701 122.111 122.820 -0.014 0.000 2.267 122 A HA 0.297 4.648 4.320 0.052 0.000 0.276 122 A C -0.603 176.793 177.584 -0.313 0.000 1.336 122 A CA 0.017 51.923 52.037 -0.218 0.000 0.815 122 A CB -0.045 18.882 19.000 -0.120 0.000 1.256 122 A HN 0.114 nan 8.150 nan 0.000 0.512 123 Y N -2.066 118.143 120.300 -0.150 0.000 2.403 123 Y HA 0.459 5.040 4.550 0.051 0.000 0.323 123 Y C 1.529 177.418 175.900 -0.019 0.000 1.226 123 Y CA 0.077 58.147 58.100 -0.049 0.000 1.235 123 Y CB 1.171 39.605 38.460 -0.044 0.000 1.248 123 Y HN 0.642 nan 8.280 nan 0.000 0.489 124 A N 0.885 123.819 122.820 0.190 0.000 2.084 124 A HA -0.249 4.102 4.320 0.052 0.000 0.221 124 A C 1.948 179.583 177.584 0.085 0.000 1.161 124 A CA 1.933 54.038 52.037 0.114 0.000 0.653 124 A CB -0.761 18.303 19.000 0.106 0.000 0.802 124 A HN 0.968 nan 8.150 nan 0.000 0.457 125 E N 0.139 120.401 120.200 0.104 0.000 2.209 125 E HA -0.166 4.215 4.350 0.052 0.000 0.196 125 E C 1.348 177.981 176.600 0.055 0.000 0.993 125 E CA 1.451 57.900 56.400 0.081 0.000 0.819 125 E CB -0.257 29.509 29.700 0.110 0.000 0.745 125 E HN 0.846 nan 8.360 nan 0.000 0.477 126 I N -2.628 117.940 120.570 -0.003 0.000 3.927 126 I HA 0.434 4.635 4.170 0.052 0.000 0.332 126 I C 0.290 176.371 176.117 -0.060 0.000 1.485 126 I CA -0.709 60.534 61.300 -0.095 0.000 1.131 126 I CB 0.643 38.422 38.000 -0.369 0.000 1.092 126 I HN -0.089 nan 8.210 nan 0.000 0.410 127 A N 1.999 124.817 122.820 -0.004 0.000 2.363 127 A HA 0.640 4.992 4.320 0.052 0.000 0.270 127 A C 0.127 177.711 177.584 0.001 0.000 1.121 127 A CA -0.423 51.625 52.037 0.019 0.000 0.800 127 A CB 0.469 19.504 19.000 0.059 0.000 1.052 127 A HN 0.302 nan 8.150 nan 0.000 0.493 128 R N 2.868 123.358 120.500 -0.017 0.000 2.486 128 R HA 0.351 4.723 4.340 0.052 0.000 0.286 128 R C -2.023 174.285 176.300 0.014 0.000 0.999 128 R CA -2.297 53.777 56.100 -0.042 0.000 0.993 128 R CB 0.745 30.954 30.300 -0.153 0.000 1.084 128 R HN 0.564 nan 8.270 nan 0.000 0.487 129 P HA -0.085 nan 4.420 nan 0.000 0.225 129 P C -0.591 176.712 177.300 0.005 0.000 1.156 129 P CA 0.997 64.099 63.100 0.003 0.000 0.787 129 P CB 0.456 32.170 31.700 0.023 0.000 0.802 130 D N -2.016 118.395 120.400 0.018 0.000 2.665 130 D HA 0.036 4.707 4.640 0.052 0.000 0.287 130 D C 0.256 176.574 176.300 0.029 0.000 1.266 130 D CA -0.712 53.300 54.000 0.020 0.000 0.830 130 D CB -0.253 40.559 40.800 0.020 0.000 1.356 130 D HN -0.274 nan 8.370 nan 0.000 0.437 131 D N -0.296 120.121 120.400 0.030 0.000 2.390 131 D HA -0.140 4.531 4.640 0.052 0.000 0.235 131 D C 1.017 177.342 176.300 0.042 0.000 1.040 131 D CA 0.832 54.855 54.000 0.039 0.000 0.923 131 D CB -0.186 40.636 40.800 0.036 0.000 0.886 131 D HN 0.315 nan 8.370 nan 0.000 0.532 132 S N -0.166 115.556 115.700 0.038 0.000 2.446 132 S HA -0.046 4.456 4.470 0.052 0.000 0.225 132 S C 1.110 175.738 174.600 0.048 0.000 1.016 132 S CA -0.503 57.720 58.200 0.038 0.000 0.943 132 S CB -0.492 62.726 63.200 0.031 0.000 0.786 132 S HN 0.188 nan 8.310 nan 0.000 0.508 133 L N 3.785 125.042 121.223 0.056 0.000 2.617 133 L HA 0.264 4.635 4.340 0.052 0.000 0.282 133 L C 0.355 177.274 176.870 0.082 0.000 1.174 133 L CA 0.047 54.931 54.840 0.072 0.000 1.016 133 L CB -0.746 41.364 42.059 0.085 0.000 1.337 133 L HN 0.367 nan 8.230 nan 0.000 0.460 134 E N 6.294 126.537 120.200 0.072 0.000 2.558 134 E HA 0.017 4.398 4.350 0.052 0.000 0.255 134 E C -2.112 174.545 176.600 0.097 0.000 0.968 134 E CA -1.191 55.252 56.400 0.071 0.000 0.939 134 E CB 0.509 30.235 29.700 0.044 0.000 0.921 134 E HN 0.441 nan 8.360 nan 0.000 0.477 135 P HA -0.029 nan 4.420 nan 0.000 0.272 135 P C -0.076 177.306 177.300 0.137 0.000 1.230 135 P CA -0.233 62.951 63.100 0.141 0.000 0.788 135 P CB 0.366 32.139 31.700 0.121 0.000 0.949 136 F N 1.752 121.714 119.950 0.020 0.000 2.065 136 F HA -0.247 4.311 4.527 0.052 0.000 0.298 136 F C 2.011 177.768 175.800 -0.073 0.000 1.112 136 F CA 1.581 59.536 58.000 -0.074 0.000 1.212 136 F CB -0.819 38.020 39.000 -0.268 0.000 0.975 136 F HN 0.211 nan 8.300 nan 0.000 0.476 137 F N 1.436 121.298 119.950 -0.146 0.000 2.161 137 F HA -0.230 4.329 4.527 0.053 0.000 0.300 137 F C 2.405 178.067 175.800 -0.229 0.000 1.089 137 F CA 2.151 60.001 58.000 -0.250 0.000 1.282 137 F CB -0.726 38.207 39.000 -0.110 0.000 1.010 137 F HN 0.059 nan 8.300 nan 0.000 0.485 138 D N -0.629 119.745 120.400 -0.044 0.000 2.123 138 D HA -0.164 4.507 4.640 0.052 0.000 0.196 138 D C 2.357 178.540 176.300 -0.196 0.000 0.992 138 D CA 1.766 55.728 54.000 -0.062 0.000 0.833 138 D CB -0.111 40.707 40.800 0.029 0.000 0.954 138 D HN 0.280 nan 8.370 nan 0.000 0.455 139 S N 0.864 116.413 115.700 -0.251 0.000 2.368 139 S HA -0.144 4.358 4.470 0.052 0.000 0.224 139 S C 1.953 176.321 174.600 -0.387 0.000 1.029 139 S CA 0.358 58.398 58.200 -0.268 0.000 0.988 139 S CB -0.241 62.815 63.200 -0.241 0.000 0.838 139 S HN 0.179 nan 8.310 nan 0.000 0.462 140 L N 1.976 122.819 121.223 -0.634 0.000 2.046 140 L HA -0.032 4.339 4.340 0.052 0.000 0.208 140 L C 2.127 178.699 176.870 -0.496 0.000 1.077 140 L CA 1.542 55.988 54.840 -0.657 0.000 0.747 140 L CB -0.576 40.917 42.059 -0.944 0.000 0.896 140 L HN 0.122 nan 8.230 nan 0.000 0.432 141 V N -0.260 119.344 119.914 -0.518 0.000 2.358 141 V HA -0.250 3.902 4.120 0.052 0.000 0.246 141 V C 2.513 178.485 176.094 -0.203 0.000 1.047 141 V CA 2.066 64.162 62.300 -0.341 0.000 1.035 141 V CB -0.660 31.000 31.823 -0.272 0.000 0.658 141 V HN 0.467 nan 8.190 nan 0.000 0.452 142 K N -0.248 120.044 120.400 -0.180 0.000 2.217 142 K HA -0.116 4.235 4.320 0.052 0.000 0.202 142 K C 2.035 178.551 176.600 -0.141 0.000 1.051 142 K CA 1.076 57.290 56.287 -0.123 0.000 0.952 142 K CB -0.113 32.332 32.500 -0.092 0.000 0.736 142 K HN 0.521 nan 8.250 nan 0.000 0.453 143 Q N 0.310 120.001 119.800 -0.180 0.000 2.408 143 Q HA 0.002 4.373 4.340 0.052 0.000 0.205 143 Q C 0.554 176.425 176.000 -0.215 0.000 0.919 143 Q CA 0.621 56.319 55.803 -0.175 0.000 0.932 143 Q CB 0.753 29.392 28.738 -0.164 0.000 1.058 143 Q HN 0.315 nan 8.270 nan 0.000 0.517 144 T N -4.008 110.401 114.554 -0.243 0.000 2.804 144 T HA 0.244 4.625 4.350 0.052 0.000 0.290 144 T C 0.232 174.768 174.700 -0.272 0.000 1.099 144 T CA -0.833 61.099 62.100 -0.279 0.000 1.011 144 T CB 1.106 69.862 68.868 -0.186 0.000 1.291 144 T HN -0.000 nan 8.240 nan 0.000 0.523 145 H N -0.498 118.548 119.070 -0.040 0.000 2.539 145 H HA 0.332 4.920 4.556 0.052 0.000 0.269 145 H C 0.533 175.854 175.328 -0.011 0.000 0.980 145 H CA -0.089 55.948 56.048 -0.019 0.000 1.152 145 H CB -0.140 29.622 29.762 0.001 0.000 1.407 145 H HN 0.281 nan 8.280 nan 0.000 0.564 146 V N 4.161 124.100 119.914 0.043 0.000 2.557 146 V HA -0.036 4.116 4.120 0.052 0.000 0.301 146 V C -1.722 174.395 176.094 0.038 0.000 1.026 146 V CA -0.786 61.533 62.300 0.031 0.000 1.137 146 V CB 0.503 32.291 31.823 -0.059 0.000 0.917 146 V HN 0.147 nan 8.190 nan 0.000 0.484 147 P HA 0.021 nan 4.420 nan 0.000 0.266 147 P C -0.086 177.311 177.300 0.161 0.000 1.195 147 P CA -0.168 63.000 63.100 0.115 0.000 0.768 147 P CB 0.262 32.039 31.700 0.127 0.000 0.838 148 N N 3.470 122.273 118.700 0.172 0.000 2.892 148 N HA 0.180 4.951 4.740 0.052 0.000 0.300 148 N C -0.839 174.886 175.510 0.357 0.000 1.211 148 N CA 0.397 53.625 53.050 0.296 0.000 1.158 148 N CB -1.178 37.440 38.487 0.219 0.000 1.455 148 N HN 0.372 nan 8.380 nan 0.000 0.524 149 L N 1.748 123.252 121.223 0.469 0.000 2.789 149 L HA 0.500 4.871 4.340 0.052 0.000 0.254 149 L C -1.983 175.047 176.870 0.267 0.000 0.952 149 L CA -0.912 54.067 54.840 0.232 0.000 0.942 149 L CB 0.754 42.870 42.059 0.096 0.000 1.502 149 L HN 0.159 nan 8.230 nan 0.000 0.425 150 F N 1.213 121.104 119.950 -0.100 0.000 2.631 150 F HA 0.911 5.470 4.527 0.053 0.000 0.308 150 F C -1.003 174.719 175.800 -0.130 0.000 1.097 150 F CA -0.291 57.625 58.000 -0.141 0.000 0.952 150 F CB 1.567 40.398 39.000 -0.282 0.000 1.307 150 F HN 0.512 nan 8.300 nan 0.000 0.450 151 S N 2.064 117.722 115.700 -0.070 0.000 2.599 151 S HA 0.910 5.411 4.470 0.052 0.000 0.294 151 S C -1.454 173.162 174.600 0.028 0.000 1.094 151 S CA -0.870 57.206 58.200 -0.207 0.000 0.931 151 S CB 2.109 65.055 63.200 -0.424 0.000 1.093 151 S HN 0.871 nan 8.310 nan 0.000 0.488 152 L N 1.036 122.244 121.223 -0.026 0.000 2.401 152 L HA 0.603 4.974 4.340 0.052 0.000 0.266 152 L C -0.774 176.187 176.870 0.152 0.000 0.991 152 L CA -0.411 54.481 54.840 0.087 0.000 0.818 152 L CB 2.296 44.395 42.059 0.066 0.000 1.321 152 L HN 0.819 nan 8.230 nan 0.000 0.413 153 Q N 4.223 124.100 119.800 0.129 0.000 2.337 153 Q HA 0.510 4.881 4.340 0.052 0.000 0.264 153 Q C -1.988 173.970 176.000 -0.070 0.000 1.007 153 Q CA -0.540 55.329 55.803 0.110 0.000 0.727 153 Q CB 1.607 30.414 28.738 0.115 0.000 1.256 153 Q HN 0.608 nan 8.270 nan 0.000 0.467 154 L N 3.294 124.416 121.223 -0.169 0.000 2.282 154 L HA 0.593 4.964 4.340 0.052 0.000 0.288 154 L C -0.671 176.119 176.870 -0.132 0.000 1.033 154 L CA -0.873 53.727 54.840 -0.399 0.000 0.807 154 L CB 1.393 43.010 42.059 -0.738 0.000 1.209 154 L HN 0.647 nan 8.230 nan 0.000 0.423 155 c N 2.272 120.872 118.600 -0.000 0.000 2.379 155 c HA 0.503 5.105 4.570 0.052 0.000 0.323 155 c C 1.565 175.739 174.090 0.140 0.000 1.262 155 c CA -0.625 55.740 56.329 0.060 0.000 1.581 155 c CB 0.891 43.423 42.510 0.036 0.000 2.221 155 c HN 1.059 nan 8.230 nan 0.000 0.497 156 G N 2.123 110.979 108.800 0.094 0.000 2.705 156 G HA2 0.404 4.396 3.960 0.052 0.000 0.214 156 G HA3 0.404 4.396 3.960 0.052 0.000 0.214 156 G C 0.314 175.245 174.900 0.052 0.000 1.321 156 G CA 1.338 46.493 45.100 0.092 0.000 0.826 156 G HN 1.273 nan 8.290 nan 0.000 0.595 169 S N -0.377 115.309 115.700 -0.023 0.000 2.580 169 S HA 0.555 5.056 4.470 0.052 0.000 0.274 169 S C 0.228 174.801 174.600 -0.044 0.000 1.329 169 S CA 0.027 58.209 58.200 -0.029 0.000 1.036 169 S CB 1.532 64.724 63.200 -0.015 0.000 0.919 169 S HN 1.073 nan 8.310 nan 0.000 0.515 170 V N 1.440 121.306 119.914 -0.079 0.000 3.126 170 V HA 0.991 5.142 4.120 0.052 0.000 0.314 170 V C 0.292 176.367 176.094 -0.033 0.000 1.138 170 V CA 0.070 62.330 62.300 -0.067 0.000 1.034 170 V CB 2.091 33.787 31.823 -0.211 0.000 1.075 170 V HN 0.967 nan 8.190 nan 0.000 0.442 171 G N 0.051 108.905 108.800 0.091 0.000 2.663 171 G HA2 0.840 4.832 3.960 0.052 0.000 0.299 171 G HA3 0.840 4.832 3.960 0.052 0.000 0.299 171 G C -0.460 174.525 174.900 0.141 0.000 1.372 171 G CA -0.005 45.143 45.100 0.081 0.000 0.781 171 G HN 1.693 nan 8.290 nan 0.000 0.491 172 G N -1.435 107.393 108.800 0.048 0.000 2.327 172 G HA2 0.632 4.623 3.960 0.052 0.000 0.291 172 G HA3 0.632 4.623 3.960 0.052 0.000 0.291 172 G C -0.928 173.966 174.900 -0.010 0.000 1.290 172 G CA 0.589 45.690 45.100 0.001 0.000 0.857 172 G HN 1.908 nan 8.290 nan 0.000 0.520 173 S N -1.264 114.432 115.700 -0.007 0.000 2.540 173 S HA 0.715 5.216 4.470 0.052 0.000 0.275 173 S C -0.609 174.020 174.600 0.048 0.000 1.123 173 S CA -0.558 57.655 58.200 0.020 0.000 0.907 173 S CB 2.005 65.223 63.200 0.031 0.000 1.081 173 S HN 1.132 nan 8.310 nan 0.000 0.476 174 M N 4.007 123.636 119.600 0.048 0.000 2.072 174 M HA 0.468 4.980 4.480 0.052 0.000 0.331 174 M C -1.700 174.644 176.300 0.074 0.000 1.004 174 M CA -0.854 54.483 55.300 0.061 0.000 0.952 174 M CB 0.331 32.940 32.600 0.014 0.000 1.511 174 M HN 0.614 nan 8.290 nan 0.000 0.422 175 I N 6.958 127.577 120.570 0.082 0.000 2.301 175 I HA 0.284 4.485 4.170 0.052 0.000 0.292 175 I C -0.135 175.973 176.117 -0.015 0.000 1.046 175 I CA -0.356 60.927 61.300 -0.028 0.000 1.282 175 I CB 0.200 38.138 38.000 -0.103 0.000 1.409 175 I HN 0.730 nan 8.210 nan 0.000 0.484 176 I N 5.192 125.764 120.570 0.004 0.000 2.342 176 I HA 0.352 4.553 4.170 0.052 0.000 0.291 176 I C 1.223 177.372 176.117 0.054 0.000 1.010 176 I CA 0.055 61.437 61.300 0.136 0.000 1.308 176 I CB 1.223 39.328 38.000 0.174 0.000 1.400 176 I HN 0.870 nan 8.210 nan 0.000 0.488 177 G N 4.017 112.918 108.800 0.167 0.000 2.148 177 G HA2 -0.096 3.895 3.960 0.052 0.000 0.254 177 G HA3 -0.096 3.895 3.960 0.052 0.000 0.254 177 G C 0.225 175.118 174.900 -0.011 0.000 0.981 177 G CA -0.067 45.103 45.100 0.117 0.000 0.670 177 G HN 1.200 nan 8.290 nan 0.000 0.528 178 G N -1.411 107.268 108.800 -0.203 0.000 2.488 178 G HA2 0.595 4.587 3.960 0.052 0.000 0.301 178 G HA3 0.595 4.587 3.960 0.052 0.000 0.301 178 G C -1.437 173.334 174.900 -0.216 0.000 1.339 178 G CA -0.555 44.398 45.100 -0.246 0.000 0.803 178 G HN 0.745 nan 8.290 nan 0.000 0.482 179 I N 1.303 121.924 120.570 0.086 0.000 2.410 179 I HA 0.270 4.472 4.170 0.052 0.000 0.286 179 I C -1.055 175.355 176.117 0.489 0.000 1.009 179 I CA -0.612 60.842 61.300 0.255 0.000 1.111 179 I CB 2.010 40.142 38.000 0.219 0.000 1.262 179 I HN 0.355 nan 8.210 nan 0.000 0.443 180 D N 5.618 126.311 120.400 0.490 0.000 2.347 180 D HA 0.042 4.713 4.640 0.052 0.000 0.235 180 D C 0.972 177.427 176.300 0.258 0.000 1.149 180 D CA -0.086 54.169 54.000 0.425 0.000 0.850 180 D CB 0.841 41.832 40.800 0.319 0.000 1.061 180 D HN 0.533 nan 8.370 nan 0.000 0.487 181 H N 2.226 121.392 119.070 0.159 0.000 2.561 181 H HA -0.083 4.504 4.556 0.051 0.000 0.278 181 H C 1.533 176.704 175.328 -0.261 0.000 1.014 181 H CA 1.004 57.008 56.048 -0.073 0.000 1.211 181 H CB 0.547 30.272 29.762 -0.062 0.000 1.365 181 H HN 0.370 nan 8.280 nan 0.000 0.594 182 S N -0.748 114.940 115.700 -0.019 0.000 2.556 182 S HA 0.096 4.598 4.470 0.052 0.000 0.216 182 S C 1.722 176.246 174.600 -0.126 0.000 0.970 182 S CA -0.317 57.840 58.200 -0.072 0.000 0.912 182 S CB -0.145 63.037 63.200 -0.029 0.000 0.790 182 S HN 0.279 nan 8.310 nan 0.000 0.504 183 L N 0.662 121.757 121.223 -0.213 0.000 2.592 183 L HA 0.372 4.743 4.340 0.052 0.000 0.227 183 L C 0.264 177.026 176.870 -0.180 0.000 1.127 183 L CA -0.228 54.423 54.840 -0.314 0.000 0.884 183 L CB -0.238 41.382 42.059 -0.732 0.000 1.065 183 L HN 0.606 nan 8.230 nan 0.000 0.457 184 Y N -2.459 117.711 120.300 -0.216 0.000 2.670 184 Y HA 0.672 5.251 4.550 0.047 0.000 0.334 184 Y C -0.462 175.443 175.900 0.008 0.000 1.185 184 Y CA -1.448 56.613 58.100 -0.066 0.000 1.053 184 Y CB 0.921 39.389 38.460 0.013 0.000 1.298 184 Y HN -0.102 nan 8.280 nan 0.000 0.459 185 T N -1.009 113.651 114.554 0.176 0.000 2.916 185 T HA 0.802 5.183 4.350 0.052 0.000 0.292 185 T C 0.401 175.245 174.700 0.240 0.000 1.064 185 T CA -0.308 61.846 62.100 0.090 0.000 1.011 185 T CB 1.085 70.004 68.868 0.086 0.000 1.152 185 T HN 2.340 nan 8.240 nan 0.000 0.510 186 G N 1.310 110.211 108.800 0.168 0.000 2.598 186 G HA2 -0.037 3.954 3.960 0.052 0.000 0.244 186 G HA3 -0.037 3.954 3.960 0.052 0.000 0.244 186 G C -0.208 174.850 174.900 0.264 0.000 1.302 186 G CA -0.221 44.996 45.100 0.197 0.000 0.903 186 G HN 1.278 nan 8.290 nan 0.000 0.575 187 S N -0.879 114.949 115.700 0.212 0.000 2.690 187 S HA 0.717 5.218 4.470 0.052 0.000 0.291 187 S C 0.228 174.822 174.600 -0.011 0.000 1.138 187 S CA -0.614 57.653 58.200 0.112 0.000 1.013 187 S CB 1.638 64.821 63.200 -0.027 0.000 1.053 187 S HN 0.661 nan 8.310 nan 0.000 0.539 188 L N 1.529 122.614 121.223 -0.231 0.000 2.289 188 L HA 0.420 4.791 4.340 0.052 0.000 0.285 188 L C -1.334 175.150 176.870 -0.643 0.000 1.049 188 L CA -0.303 54.254 54.840 -0.472 0.000 0.804 188 L CB 0.719 42.404 42.059 -0.624 0.000 1.195 188 L HN 0.653 nan 8.230 nan 0.000 0.428 189 W N 2.845 123.756 121.300 -0.649 0.000 2.532 189 W HA 0.443 5.142 4.660 0.065 0.000 0.321 189 W C -0.696 175.275 176.519 -0.914 0.000 1.037 189 W CA -0.234 56.610 57.345 -0.834 0.000 1.220 189 W CB 1.116 29.767 29.460 -1.348 0.000 1.361 189 W HN 0.218 nan 8.180 nan 0.000 0.468 190 Y N 1.470 121.580 120.300 -0.317 0.000 2.387 190 Y HA 0.566 5.149 4.550 0.055 0.000 0.330 190 Y C 0.624 176.653 175.900 0.216 0.000 1.133 190 Y CA -0.743 57.308 58.100 -0.081 0.000 1.152 190 Y CB 2.012 40.417 38.460 -0.093 0.000 1.215 190 Y HN 0.145 nan 8.280 nan 0.000 0.466 191 T N 4.921 119.767 114.554 0.486 0.000 2.841 191 T HA 0.453 4.834 4.350 0.052 0.000 0.283 191 T C -2.913 171.967 174.700 0.301 0.000 1.000 191 T CA -2.562 59.827 62.100 0.481 0.000 0.977 191 T CB 1.074 70.225 68.868 0.472 0.000 0.979 191 T HN 0.320 nan 8.240 nan 0.000 0.446 192 P HA 0.268 nan 4.420 nan 0.000 0.271 192 P C -0.438 176.970 177.300 0.180 0.000 1.216 192 P CA -0.264 62.940 63.100 0.173 0.000 0.776 192 P CB 0.644 32.427 31.700 0.137 0.000 0.881 193 I N 3.837 124.513 120.570 0.177 0.000 2.379 193 I HA 0.122 4.324 4.170 0.052 0.000 0.290 193 I C 2.213 178.430 176.117 0.166 0.000 1.063 193 I CA -0.194 61.235 61.300 0.215 0.000 1.351 193 I CB 0.547 38.700 38.000 0.257 0.000 1.410 193 I HN 0.454 nan 8.210 nan 0.000 0.505 194 R N 5.561 126.172 120.500 0.186 0.000 2.082 194 R HA -0.039 4.332 4.340 0.052 0.000 0.234 194 R C 0.896 177.255 176.300 0.098 0.000 1.136 194 R CA 1.465 57.653 56.100 0.146 0.000 0.935 194 R CB 0.249 30.657 30.300 0.180 0.000 0.842 194 R HN 0.557 nan 8.270 nan 0.000 0.430 195 R N 0.261 120.851 120.500 0.151 0.000 2.673 195 R HA 0.142 4.514 4.340 0.052 0.000 0.281 195 R C -1.454 174.912 176.300 0.111 0.000 0.991 195 R CA -0.435 55.677 56.100 0.019 0.000 0.896 195 R CB 1.764 31.950 30.300 -0.191 0.000 1.201 195 R HN 0.087 nan 8.270 nan 0.000 0.457 196 E N 4.903 125.014 120.200 -0.149 0.000 1.861 196 E HA 0.086 4.467 4.350 0.052 0.000 0.263 196 E C -0.280 176.204 176.600 -0.193 0.000 1.137 196 E CA -0.045 56.045 56.400 -0.517 0.000 0.944 196 E CB 0.306 29.427 29.700 -0.965 0.000 1.092 196 E HN 0.530 nan 8.360 nan 0.000 0.420 197 W N 1.903 123.076 121.300 -0.211 0.000 5.120 197 W HA 0.175 4.866 4.660 0.052 0.000 0.169 197 W C -0.488 175.977 176.519 -0.090 0.000 3.038 197 W CA -0.173 57.105 57.345 -0.111 0.000 1.923 197 W CB -0.282 29.106 29.460 -0.120 0.000 1.318 197 W HN 0.068 nan 8.180 nan 0.000 0.926 198 Y N 0.385 120.412 120.300 -0.455 0.000 2.480 198 Y HA 0.443 5.024 4.550 0.052 0.000 0.323 198 Y C -0.339 175.483 175.900 -0.131 0.000 1.267 198 Y CA -0.952 56.911 58.100 -0.395 0.000 1.336 198 Y CB 0.368 38.435 38.460 -0.655 0.000 1.361 198 Y HN -0.210 nan 8.280 nan 0.000 0.518 199 Y N 1.107 121.610 120.300 0.339 0.000 2.632 199 Y HA 0.129 4.711 4.550 0.053 0.000 0.336 199 Y C 0.320 176.389 175.900 0.281 0.000 1.237 199 Y CA -0.313 58.013 58.100 0.377 0.000 1.595 199 Y CB -0.095 38.616 38.460 0.418 0.000 1.508 199 Y HN 0.410 nan 8.280 nan 0.000 0.480 200 E N 2.901 123.329 120.200 0.380 0.000 2.283 200 E HA 0.519 4.901 4.350 0.052 0.000 0.278 200 E C -0.796 175.975 176.600 0.286 0.000 1.027 200 E CA -0.640 55.956 56.400 0.326 0.000 0.843 200 E CB 0.956 30.937 29.700 0.467 0.000 1.062 200 E HN 0.406 nan 8.360 nan 0.000 0.401 201 V N 1.380 121.428 119.914 0.222 0.000 3.119 201 V HA 0.622 4.774 4.120 0.052 0.000 0.311 201 V C -0.803 175.375 176.094 0.141 0.000 1.259 201 V CA -1.037 61.370 62.300 0.179 0.000 1.067 201 V CB 1.851 33.770 31.823 0.160 0.000 1.123 201 V HN 0.570 nan 8.190 nan 0.000 0.463 202 I N 1.823 122.453 120.570 0.101 0.000 2.468 202 I HA 0.489 4.690 4.170 0.052 0.000 0.285 202 I C -0.512 175.626 176.117 0.035 0.000 1.039 202 I CA -0.510 60.843 61.300 0.087 0.000 1.074 202 I CB 1.483 39.540 38.000 0.094 0.000 1.228 202 I HN 0.595 nan 8.210 nan 0.000 0.436 203 I N 6.663 127.262 120.570 0.049 0.000 2.352 203 I HA 0.130 4.331 4.170 0.052 0.000 0.290 203 I C 1.287 177.470 176.117 0.110 0.000 1.036 203 I CA -0.231 61.073 61.300 0.006 0.000 1.336 203 I CB 1.426 39.418 38.000 -0.013 0.000 1.407 203 I HN 0.467 nan 8.210 nan 0.000 0.497 204 V N 2.933 122.885 119.914 0.062 0.000 3.578 204 V HA 0.393 4.544 4.120 0.052 0.000 0.290 204 V C 0.541 176.708 176.094 0.121 0.000 1.376 204 V CA 0.040 62.405 62.300 0.108 0.000 1.083 204 V CB -0.259 31.588 31.823 0.040 0.000 0.911 204 V HN 0.886 nan 8.190 nan 0.000 0.433 205 R N -0.368 120.153 120.500 0.035 0.000 2.644 205 R HA 0.619 4.990 4.340 0.052 0.000 0.257 205 R C -2.493 173.663 176.300 -0.239 0.000 1.082 205 R CA -0.367 55.680 56.100 -0.089 0.000 0.927 205 R CB 2.480 32.521 30.300 -0.432 0.000 1.258 205 R HN 0.064 nan 8.270 nan 0.000 0.459 206 V N 2.936 122.645 119.914 -0.341 0.000 2.656 206 V HA 0.511 4.662 4.120 0.052 0.000 0.307 206 V C -0.540 175.472 176.094 -0.136 0.000 1.051 206 V CA -0.690 61.416 62.300 -0.323 0.000 0.893 206 V CB 1.966 33.426 31.823 -0.605 0.000 0.999 206 V HN 0.772 nan 8.190 nan 0.000 0.426 207 E N 3.741 123.908 120.200 -0.056 0.000 2.312 207 E HA 0.632 5.014 4.350 0.052 0.000 0.267 207 E C -1.538 175.056 176.600 -0.010 0.000 0.894 207 E CA -0.830 55.558 56.400 -0.021 0.000 0.773 207 E CB 2.544 32.266 29.700 0.037 0.000 1.241 207 E HN 0.375 nan 8.360 nan 0.000 0.432 208 I N 3.173 123.744 120.570 0.002 0.000 2.468 208 I HA 0.188 4.390 4.170 0.052 0.000 0.284 208 I C -0.308 175.833 176.117 0.041 0.000 1.038 208 I CA -0.643 60.672 61.300 0.025 0.000 1.083 208 I CB 0.918 38.925 38.000 0.012 0.000 1.223 208 I HN 0.600 nan 8.210 nan 0.000 0.443 209 N N 5.010 123.751 118.700 0.068 0.000 2.714 209 N HA -0.218 4.553 4.740 0.052 0.000 0.252 209 N C 1.243 176.777 175.510 0.040 0.000 1.014 209 N CA 1.438 54.528 53.050 0.067 0.000 0.735 209 N CB -0.619 37.911 38.487 0.072 0.000 0.924 209 N HN 1.127 nan 8.380 nan 0.000 0.540 210 G N -1.078 107.740 108.800 0.031 0.000 2.267 210 G HA2 -0.387 3.605 3.960 0.052 0.000 0.257 210 G HA3 -0.387 3.605 3.960 0.052 0.000 0.257 210 G C -0.016 174.882 174.900 -0.005 0.000 0.998 210 G CA 0.635 45.744 45.100 0.016 0.000 0.620 210 G HN 0.706 nan 8.290 nan 0.000 0.529 211 Q N 1.261 121.059 119.800 -0.004 0.000 2.337 211 Q HA 0.453 4.824 4.340 0.052 0.000 0.255 211 Q C -0.087 175.895 176.000 -0.030 0.000 0.997 211 Q CA -0.440 55.353 55.803 -0.018 0.000 0.925 211 Q CB 0.442 29.173 28.738 -0.011 0.000 1.212 211 Q HN 0.343 nan 8.270 nan 0.000 0.436 212 D N 3.256 123.626 120.400 -0.050 0.000 2.488 212 D HA -0.126 4.545 4.640 0.052 0.000 0.238 212 D C 0.568 176.853 176.300 -0.026 0.000 1.138 212 D CA 0.015 53.978 54.000 -0.061 0.000 0.873 212 D CB 0.829 41.576 40.800 -0.088 0.000 1.183 212 D HN 0.596 nan 8.370 nan 0.000 0.458 213 L N 3.517 124.741 121.223 0.000 0.000 2.291 213 L HA 0.089 4.460 4.340 0.052 0.000 0.214 213 L C 1.061 177.961 176.870 0.051 0.000 1.120 213 L CA 1.020 55.883 54.840 0.038 0.000 0.799 213 L CB -0.830 41.279 42.059 0.083 0.000 0.925 213 L HN 0.713 nan 8.230 nan 0.000 0.446 214 K N 0.325 120.754 120.400 0.048 0.000 3.619 214 K HA -0.204 4.147 4.320 0.052 0.000 0.275 214 K C -0.537 176.062 176.600 -0.002 0.000 0.993 214 K CA 0.505 56.799 56.287 0.011 0.000 0.787 214 K CB -0.998 31.494 32.500 -0.014 0.000 1.431 214 K HN 0.323 nan 8.250 nan 0.000 0.451 215 M N -0.017 119.577 119.600 -0.010 0.000 2.690 215 M HA 0.233 4.744 4.480 0.052 0.000 0.302 215 M C -0.068 176.066 176.300 -0.277 0.000 1.234 215 M CA -1.013 54.199 55.300 -0.146 0.000 0.853 215 M CB 1.328 33.809 32.600 -0.199 0.000 1.748 215 M HN 0.040 nan 8.290 nan 0.000 0.469 216 D N 1.383 121.622 120.400 -0.268 0.000 2.450 216 D HA 0.013 4.684 4.640 0.052 0.000 0.247 216 D C 0.948 176.989 176.300 -0.432 0.000 1.162 216 D CA -0.057 53.795 54.000 -0.247 0.000 0.879 216 D CB 1.010 41.705 40.800 -0.174 0.000 1.163 216 D HN 0.859 nan 8.370 nan 0.000 0.472 217 c N 3.471 121.882 118.600 -0.316 0.000 2.496 217 c HA 0.078 4.679 4.570 0.052 0.000 0.294 217 c C 1.697 175.683 174.090 -0.172 0.000 1.490 217 c CA -0.358 55.797 56.329 -0.291 0.000 1.672 217 c CB -1.060 41.445 42.510 -0.009 0.000 1.580 217 c HN 0.535 nan 8.230 nan 0.000 0.598 218 K N 0.226 120.517 120.400 -0.181 0.000 2.276 218 K HA 0.039 4.391 4.320 0.052 0.000 0.198 218 K C 1.985 178.570 176.600 -0.024 0.000 1.052 218 K CA 0.468 56.734 56.287 -0.035 0.000 0.984 218 K CB 0.044 32.537 32.500 -0.012 0.000 0.836 218 K HN 0.416 nan 8.250 nan 0.000 0.490 219 E N 0.120 120.217 120.200 -0.171 0.000 2.204 219 E HA -0.169 4.213 4.350 0.052 0.000 0.194 219 E C 1.550 178.196 176.600 0.076 0.000 0.989 219 E CA 1.134 57.488 56.400 -0.078 0.000 0.824 219 E CB -0.153 29.452 29.700 -0.159 0.000 0.756 219 E HN 0.511 nan 8.360 nan 0.000 0.477 220 Y N 0.823 121.161 120.300 0.063 0.000 2.373 220 Y HA -0.025 4.559 4.550 0.057 0.000 0.293 220 Y C 1.244 177.180 175.900 0.061 0.000 1.129 220 Y CA 0.285 58.414 58.100 0.049 0.000 1.226 220 Y CB 0.224 38.697 38.460 0.021 0.000 1.000 220 Y HN 0.013 nan 8.280 nan 0.000 0.549 221 N N -0.789 118.046 118.700 0.225 0.000 2.401 221 N HA 0.007 4.779 4.740 0.052 0.000 0.264 221 N C -1.303 174.313 175.510 0.176 0.000 1.238 221 N CA -0.049 53.111 53.050 0.184 0.000 0.889 221 N CB 0.218 38.823 38.487 0.196 0.000 1.196 221 N HN 0.204 nan 8.380 nan 0.000 0.511 222 Y N 2.744 123.030 120.300 -0.024 0.000 2.342 222 Y HA 0.178 4.759 4.550 0.051 0.000 0.338 222 Y C 0.726 176.506 175.900 -0.201 0.000 0.965 222 Y CA -1.335 56.644 58.100 -0.202 0.000 1.159 222 Y CB 0.710 39.056 38.460 -0.191 0.000 1.157 222 Y HN 0.030 nan 8.280 nan 0.000 0.486 223 D N 4.564 124.471 120.400 -0.821 0.000 2.328 223 D HA 0.095 4.766 4.640 0.052 0.000 0.221 223 D C -0.571 175.685 176.300 -0.073 0.000 1.072 223 D CA 0.075 53.637 54.000 -0.730 0.000 0.850 223 D CB 0.180 40.499 40.800 -0.802 0.000 0.922 223 D HN 0.677 nan 8.370 nan 0.000 0.516 224 K N -2.379 118.001 120.400 -0.034 0.000 2.772 224 K HA 0.438 4.789 4.320 0.052 0.000 0.292 224 K C -1.751 174.864 176.600 0.026 0.000 1.049 224 K CA -0.878 55.464 56.287 0.092 0.000 0.846 224 K CB 0.740 33.316 32.500 0.126 0.000 1.514 224 K HN -0.181 nan 8.250 nan 0.000 0.373 225 S N 0.928 116.670 115.700 0.070 0.000 2.647 225 S HA 0.639 5.141 4.470 0.052 0.000 0.300 225 S C -0.701 173.933 174.600 0.056 0.000 1.129 225 S CA -0.829 57.398 58.200 0.046 0.000 1.029 225 S CB 0.431 63.677 63.200 0.076 0.000 1.007 225 S HN 0.557 nan 8.310 nan 0.000 0.484 226 I N -0.227 120.350 120.570 0.010 0.000 2.934 226 I HA 0.801 5.003 4.170 0.052 0.000 0.306 226 I C -1.143 175.044 176.117 0.117 0.000 1.110 226 I CA -1.271 60.065 61.300 0.059 0.000 1.019 226 I CB 1.856 39.806 38.000 -0.084 0.000 1.227 226 I HN 0.230 nan 8.210 nan 0.000 0.434 227 V N 2.721 122.770 119.914 0.225 0.000 2.350 227 V HA 0.377 4.528 4.120 0.052 0.000 0.276 227 V C -0.879 175.356 176.094 0.235 0.000 1.028 227 V CA 0.067 62.509 62.300 0.238 0.000 0.860 227 V CB 0.864 32.856 31.823 0.280 0.000 0.990 227 V HN 0.762 nan 8.190 nan 0.000 0.453 228 D N 2.862 123.354 120.400 0.153 0.000 2.473 228 D HA 0.270 4.941 4.640 0.052 0.000 0.253 228 D C 1.106 177.453 176.300 0.078 0.000 1.233 228 D CA -0.139 53.929 54.000 0.113 0.000 0.908 228 D CB 1.892 42.734 40.800 0.071 0.000 1.170 228 D HN 0.457 nan 8.370 nan 0.000 0.558 229 S N 1.474 117.206 115.700 0.053 0.000 2.447 229 S HA -0.033 4.469 4.470 0.052 0.000 0.233 229 S C 1.863 176.478 174.600 0.024 0.000 1.006 229 S CA 0.535 58.748 58.200 0.021 0.000 0.957 229 S CB -0.059 63.116 63.200 -0.042 0.000 0.773 229 S HN 0.448 nan 8.310 nan 0.000 0.507 230 G N 0.618 109.415 108.800 -0.005 0.000 3.124 230 G HA2 0.325 4.317 3.960 0.052 0.000 0.212 230 G HA3 0.325 4.317 3.960 0.052 0.000 0.212 230 G C -0.046 174.840 174.900 -0.022 0.000 1.181 230 G CA -0.034 45.037 45.100 -0.047 0.000 0.803 230 G HN 0.458 nan 8.290 nan 0.000 0.529 231 T N -0.453 114.113 114.554 0.019 0.000 2.861 231 T HA 0.366 4.747 4.350 0.052 0.000 0.287 231 T C 1.201 175.928 174.700 0.045 0.000 1.003 231 T CA -0.431 61.682 62.100 0.021 0.000 0.977 231 T CB 2.068 70.946 68.868 0.017 0.000 0.996 231 T HN -0.019 nan 8.240 nan 0.000 0.448 232 T N 2.863 117.440 114.554 0.038 0.000 2.698 232 T HA -0.008 4.373 4.350 0.052 0.000 0.260 232 T C 1.172 175.898 174.700 0.043 0.000 1.044 232 T CA 0.901 63.032 62.100 0.051 0.000 1.149 232 T CB -0.117 68.771 68.868 0.034 0.000 0.864 232 T HN 0.413 nan 8.240 nan 0.000 0.419 233 N N 1.009 119.718 118.700 0.015 0.000 2.366 233 N HA 0.345 5.116 4.740 0.052 0.000 0.277 233 N C -0.662 174.847 175.510 -0.001 0.000 1.275 233 N CA -0.686 52.360 53.050 -0.007 0.000 0.964 233 N CB 0.074 38.536 38.487 -0.043 0.000 1.167 233 N HN 0.091 nan 8.380 nan 0.000 0.568 234 L N 1.481 122.691 121.223 -0.023 0.000 2.314 234 L HA 0.313 4.684 4.340 0.052 0.000 0.275 234 L C -0.415 176.445 176.870 -0.018 0.000 1.068 234 L CA -0.438 54.399 54.840 -0.006 0.000 0.894 234 L CB -0.281 41.773 42.059 -0.008 0.000 1.275 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 R N 5.587 126.075 120.500 -0.019 0.000 2.442 235 R HA 0.409 4.780 4.340 0.052 0.000 0.291 235 R C -0.986 175.311 176.300 -0.005 0.000 1.069 235 R CA -0.187 55.892 56.100 -0.035 0.000 1.022 235 R CB 0.539 30.805 30.300 -0.055 0.000 0.976 235 R HN 0.619 nan 8.270 nan 0.000 0.443 236 L N 5.140 126.376 121.223 0.022 0.000 2.385 236 L HA 0.407 4.778 4.340 0.052 0.000 0.273 236 L C -2.065 174.857 176.870 0.086 0.000 0.990 236 L CA -2.462 52.431 54.840 0.089 0.000 0.821 236 L CB 2.655 44.830 42.059 0.194 0.000 1.279 236 L HN 0.290 nan 8.230 nan 0.000 0.412 237 P HA -0.096 nan 4.420 nan 0.000 0.267 237 P C 0.209 177.597 177.300 0.147 0.000 1.195 237 P CA 0.009 63.156 63.100 0.079 0.000 0.773 237 P CB 0.995 32.765 31.700 0.117 0.000 0.837 238 K N 2.650 123.122 120.400 0.121 0.000 2.032 238 K HA -0.259 4.093 4.320 0.052 0.000 0.218 238 K C 2.001 178.727 176.600 0.209 0.000 1.054 238 K CA 2.285 58.669 56.287 0.162 0.000 0.941 238 K CB -0.262 32.307 32.500 0.115 0.000 0.720 238 K HN 0.288 nan 8.250 nan 0.000 0.449 239 K N 0.051 120.546 120.400 0.158 0.000 2.026 239 K HA -0.119 4.232 4.320 0.052 0.000 0.208 239 K C 1.987 178.664 176.600 0.128 0.000 1.048 239 K CA 1.557 57.915 56.287 0.118 0.000 0.929 239 K CB 0.041 32.584 32.500 0.072 0.000 0.713 239 K HN 0.055 nan 8.250 nan 0.000 0.439 240 V N 0.968 120.983 119.914 0.169 0.000 2.358 240 V HA -0.217 3.934 4.120 0.052 0.000 0.246 240 V C 1.983 178.175 176.094 0.164 0.000 1.047 240 V CA 1.686 64.100 62.300 0.189 0.000 1.035 240 V CB -0.613 31.362 31.823 0.253 0.000 0.658 240 V HN 0.315 nan 8.190 nan 0.000 0.452 241 F N 1.598 121.590 119.950 0.070 0.000 2.069 241 F HA -0.220 4.338 4.527 0.052 0.000 0.298 241 F C 2.394 178.233 175.800 0.065 0.000 1.113 241 F CA 2.223 60.262 58.000 0.066 0.000 1.214 241 F CB -0.397 38.642 39.000 0.065 0.000 0.978 241 F HN 0.228 nan 8.300 nan 0.000 0.474 242 E N 0.279 120.469 120.200 -0.017 0.000 2.058 242 E HA -0.254 4.127 4.350 0.052 0.000 0.194 242 E C 2.386 178.892 176.600 -0.157 0.000 0.997 242 E CA 1.265 57.594 56.400 -0.118 0.000 0.801 242 E CB -0.575 29.144 29.700 0.032 0.000 0.746 242 E HN 0.520 nan 8.360 nan 0.000 0.450 243 A N 1.459 124.237 122.820 -0.069 0.000 1.902 243 A HA -0.103 4.249 4.320 0.052 0.000 0.217 243 A C 2.393 179.920 177.584 -0.096 0.000 1.181 243 A CA 1.723 53.725 52.037 -0.059 0.000 0.623 243 A CB -0.634 18.369 19.000 0.005 0.000 0.818 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 A N -0.448 122.309 122.820 -0.105 0.000 1.877 244 A HA 0.003 4.354 4.320 0.052 0.000 0.216 244 A C 2.219 179.703 177.584 -0.167 0.000 1.186 244 A CA 1.794 53.767 52.037 -0.107 0.000 0.620 244 A CB -1.035 17.923 19.000 -0.071 0.000 0.822 244 A HN 0.432 nan 8.150 nan 0.000 0.443 245 V N 0.614 120.344 119.914 -0.307 0.000 2.332 245 V HA -0.319 3.832 4.120 0.052 0.000 0.248 245 V C 2.537 178.383 176.094 -0.414 0.000 1.055 245 V CA 2.498 64.567 62.300 -0.385 0.000 1.038 245 V CB -0.804 30.667 31.823 -0.586 0.000 0.651 245 V HN 0.720 nan 8.190 nan 0.000 0.450 246 K N 0.180 120.394 120.400 -0.310 0.000 2.009 246 K HA -0.239 4.112 4.320 0.052 0.000 0.210 246 K C 2.521 178.995 176.600 -0.211 0.000 1.049 246 K CA 2.027 58.161 56.287 -0.254 0.000 0.929 246 K CB -0.427 31.973 32.500 -0.167 0.000 0.714 246 K HN 0.393 nan 8.250 nan 0.000 0.440 247 S N 0.410 116.020 115.700 -0.149 0.000 2.382 247 S HA -0.091 4.410 4.470 0.052 0.000 0.228 247 S C 1.930 176.480 174.600 -0.084 0.000 1.027 247 S CA 1.211 59.354 58.200 -0.095 0.000 0.991 247 S CB -0.287 62.878 63.200 -0.059 0.000 0.823 247 S HN 0.384 nan 8.310 nan 0.000 0.469 248 I N 0.797 121.307 120.570 -0.101 0.000 2.493 248 I HA -0.123 4.078 4.170 0.052 0.000 0.254 248 I C 2.534 178.601 176.117 -0.083 0.000 1.160 248 I CA 0.997 62.291 61.300 -0.009 0.000 1.445 248 I CB -0.197 37.852 38.000 0.082 0.000 1.086 248 I HN 0.261 nan 8.210 nan 0.000 0.433 249 K N 0.908 121.091 120.400 -0.362 0.000 2.057 249 K HA -0.096 4.255 4.320 0.052 0.000 0.206 249 K C 2.333 178.846 176.600 -0.145 0.000 1.050 249 K CA 1.383 57.418 56.287 -0.419 0.000 0.935 249 K CB -0.211 31.932 32.500 -0.595 0.000 0.715 249 K HN 0.274 nan 8.250 nan 0.000 0.439 250 A N 1.634 124.377 122.820 -0.130 0.000 1.865 250 A HA -0.174 4.177 4.320 0.052 0.000 0.217 250 A C 2.391 179.954 177.584 -0.035 0.000 1.191 250 A CA 2.047 54.039 52.037 -0.075 0.000 0.623 250 A CB -0.883 18.076 19.000 -0.069 0.000 0.826 250 A HN 0.348 nan 8.150 nan 0.000 0.444 251 A N 0.040 122.855 122.820 -0.008 0.000 1.948 251 A HA -0.094 4.257 4.320 0.052 0.000 0.220 251 A C 2.189 179.783 177.584 0.017 0.000 1.177 251 A CA 2.299 54.352 52.037 0.026 0.000 0.636 251 A CB -0.772 18.273 19.000 0.076 0.000 0.815 251 A HN 1.132 nan 8.150 nan 0.000 0.449 252 S N -0.353 115.363 115.700 0.026 0.000 2.582 252 S HA 0.122 4.624 4.470 0.052 0.000 0.234 252 S C 1.369 175.941 174.600 -0.046 0.000 0.961 252 S CA 0.625 58.798 58.200 -0.046 0.000 0.953 252 S CB -0.342 62.791 63.200 -0.113 0.000 0.800 252 S HN 0.832 nan 8.310 nan 0.000 0.471 253 S N 2.237 117.911 115.700 -0.043 0.000 2.440 253 S HA -0.203 4.298 4.470 0.052 0.000 0.240 253 S C 1.863 176.404 174.600 -0.099 0.000 1.014 253 S CA 1.593 59.752 58.200 -0.069 0.000 0.980 253 S CB -1.734 61.430 63.200 -0.059 0.000 0.775 253 S HN 0.786 nan 8.310 nan 0.000 0.499 254 T N -1.132 113.365 114.554 -0.094 0.000 3.139 254 T HA 0.089 4.470 4.350 0.052 0.000 0.267 254 T C 0.304 174.928 174.700 -0.128 0.000 1.164 254 T CA 0.825 62.869 62.100 -0.093 0.000 1.075 254 T CB -0.515 68.309 68.868 -0.073 0.000 0.904 254 T HN 0.748 nan 8.240 nan 0.000 0.540 255 E N -0.283 119.792 120.200 -0.209 0.000 2.347 255 E HA 0.488 4.870 4.350 0.052 0.000 0.285 255 E C -1.741 174.458 176.600 -0.669 0.000 0.925 255 E CA -0.867 55.320 56.400 -0.354 0.000 0.779 255 E CB 1.221 30.760 29.700 -0.267 0.000 1.233 255 E HN -0.079 nan 8.360 nan 0.000 0.414 256 K N 2.570 122.600 120.400 -0.617 0.000 2.138 256 K HA 0.581 4.932 4.320 0.052 0.000 0.263 256 K C -1.335 174.839 176.600 -0.710 0.000 0.965 256 K CA -0.163 55.797 56.287 -0.545 0.000 0.868 256 K CB 0.777 33.155 32.500 -0.203 0.000 1.083 256 K HN 0.302 nan 8.250 nan 0.000 0.443 257 F N 2.300 122.330 119.950 0.134 0.000 2.588 257 F HA 0.475 5.032 4.527 0.050 0.000 0.314 257 F C -1.802 174.095 175.800 0.160 0.000 1.069 257 F CA -2.185 55.818 58.000 0.005 0.000 0.931 257 F CB 1.388 40.203 39.000 -0.308 0.000 1.260 257 F HN 0.417 nan 8.300 nan 0.000 0.465 258 P HA 0.052 nan 4.420 nan 0.000 0.272 258 P C -0.059 177.447 177.300 0.343 0.000 1.223 258 P CA -0.076 63.165 63.100 0.235 0.000 0.784 258 P CB 1.066 32.851 31.700 0.142 0.000 0.923 259 D N 1.995 122.579 120.400 0.306 0.000 2.228 259 D HA -0.137 4.534 4.640 0.052 0.000 0.203 259 D C 2.000 178.473 176.300 0.288 0.000 0.988 259 D CA 1.754 55.958 54.000 0.339 0.000 0.864 259 D CB -0.403 40.526 40.800 0.215 0.000 0.928 259 D HN 0.632 nan 8.370 nan 0.000 0.469 260 G N 0.628 109.554 108.800 0.209 0.000 2.422 260 G HA2 -0.274 3.717 3.960 0.052 0.000 0.218 260 G HA3 -0.274 3.717 3.960 0.052 0.000 0.218 260 G C 1.393 176.378 174.900 0.142 0.000 1.146 260 G CA 0.259 45.453 45.100 0.157 0.000 0.769 260 G HN 0.241 nan 8.290 nan 0.000 0.547 261 F N 0.781 120.708 119.950 -0.038 0.000 2.046 261 F HA -0.086 4.470 4.527 0.049 0.000 0.297 261 F C 2.292 177.957 175.800 -0.225 0.000 1.123 261 F CA 1.483 59.347 58.000 -0.226 0.000 1.199 261 F CB -0.547 38.158 39.000 -0.493 0.000 0.972 261 F HN 0.228 nan 8.300 nan 0.000 0.474 262 W N 0.524 121.712 121.300 -0.187 0.000 2.468 262 W HA -0.054 4.635 4.660 0.047 0.000 0.262 262 W C 2.034 178.580 176.519 0.044 0.000 1.241 262 W CA 0.493 57.621 57.345 -0.363 0.000 1.232 262 W CB -0.580 28.779 29.460 -0.170 0.000 1.124 262 W HN 0.068 nan 8.180 nan 0.000 0.597 263 L N -0.112 121.257 121.223 0.243 0.000 2.509 263 L HA 0.217 4.589 4.340 0.052 0.000 0.222 263 L C 1.994 178.963 176.870 0.165 0.000 1.123 263 L CA 0.915 55.905 54.840 0.249 0.000 0.856 263 L CB -0.662 41.510 42.059 0.188 0.000 0.985 263 L HN 0.282 nan 8.230 nan 0.000 0.456 264 G N -0.199 108.658 108.800 0.096 0.000 2.175 264 G HA2 -0.267 3.725 3.960 0.052 0.000 0.244 264 G HA3 -0.267 3.725 3.960 0.052 0.000 0.244 264 G C 0.669 175.596 174.900 0.046 0.000 0.982 264 G CA 0.525 45.662 45.100 0.061 0.000 0.641 264 G HN 0.403 nan 8.290 nan 0.000 0.527 265 E N 0.204 120.439 120.200 0.057 0.000 2.011 265 E HA 0.079 4.461 4.350 0.052 0.000 0.191 265 E C 1.561 178.195 176.600 0.057 0.000 0.979 265 E CA 0.774 57.208 56.400 0.057 0.000 0.822 265 E CB -0.064 29.676 29.700 0.066 0.000 0.782 265 E HN 0.733 nan 8.360 nan 0.000 0.459 266 Q N 0.642 120.486 119.800 0.072 0.000 2.414 266 Q HA 0.381 4.753 4.340 0.052 0.000 0.206 266 Q C -0.592 175.471 176.000 0.105 0.000 1.058 266 Q CA -0.327 55.521 55.803 0.075 0.000 1.025 266 Q CB 0.541 29.327 28.738 0.080 0.000 1.196 266 Q HN 0.115 nan 8.270 nan 0.000 0.586 267 L N -2.841 118.431 121.223 0.082 0.000 2.431 267 L HA 0.630 5.001 4.340 0.052 0.000 0.266 267 L C -0.817 176.048 176.870 -0.007 0.000 0.978 267 L CA -1.027 53.875 54.840 0.104 0.000 0.822 267 L CB 1.206 43.303 42.059 0.064 0.000 1.310 267 L HN 0.267 nan 8.230 nan 0.000 0.409 268 V N 0.841 120.704 119.914 -0.086 0.000 2.953 268 V HA 0.619 4.770 4.120 0.052 0.000 0.304 268 V C 0.143 176.022 176.094 -0.357 0.000 1.073 268 V CA -0.032 62.010 62.300 -0.431 0.000 1.064 268 V CB 1.437 32.676 31.823 -0.974 0.000 1.047 268 V HN 1.046 nan 8.190 nan 0.000 0.478 269 c N 1.753 120.017 118.600 -0.560 0.000 3.080 269 c HA 0.748 5.349 4.570 0.052 0.000 0.307 269 c C -1.133 172.676 174.090 -0.468 0.000 1.311 269 c CA -0.973 55.175 56.329 -0.302 0.000 1.533 269 c CB 1.995 44.405 42.510 -0.165 0.000 1.970 269 c HN 0.899 nan 8.230 nan 0.000 0.467 270 W N 0.463 121.783 121.300 0.033 0.000 3.213 270 W HA 0.330 5.025 4.660 0.058 0.000 0.318 270 W C -0.926 175.601 176.519 0.013 0.000 1.248 270 W CA -0.473 56.882 57.345 0.017 0.000 1.187 270 W CB 1.079 30.539 29.460 -0.001 0.000 1.403 270 W HN 0.697 nan 8.180 nan 0.000 0.556 271 Q N 1.363 121.307 119.800 0.240 0.000 2.304 271 Q HA 0.234 4.605 4.340 0.052 0.000 0.301 271 Q C 0.602 176.682 176.000 0.132 0.000 1.063 271 Q CA 0.326 56.212 55.803 0.138 0.000 0.947 271 Q CB 0.650 29.450 28.738 0.104 0.000 1.201 271 Q HN 0.403 nan 8.270 nan 0.000 0.389 272 A N 2.578 125.454 122.820 0.093 0.000 2.589 272 A HA 0.142 4.494 4.320 0.052 0.000 0.259 272 A C 1.309 178.941 177.584 0.079 0.000 1.000 272 A CA 0.922 53.007 52.037 0.081 0.000 0.847 272 A CB -0.957 18.075 19.000 0.053 0.000 0.885 272 A HN 1.132 nan 8.150 nan 0.000 0.508 273 G N 2.043 110.899 108.800 0.093 0.000 2.153 273 G HA2 -0.217 3.775 3.960 0.052 0.000 0.252 273 G HA3 -0.217 3.775 3.960 0.052 0.000 0.252 273 G C 0.720 175.644 174.900 0.040 0.000 0.994 273 G CA 1.274 46.422 45.100 0.079 0.000 0.698 273 G HN 2.291 nan 8.290 nan 0.000 0.521 274 T N -2.675 111.887 114.554 0.013 0.000 3.085 274 T HA 0.391 4.772 4.350 0.052 0.000 0.264 274 T C 0.873 175.396 174.700 -0.296 0.000 1.019 274 T CA 0.797 62.864 62.100 -0.055 0.000 0.910 274 T CB 0.374 69.261 68.868 0.032 0.000 1.059 274 T HN 0.384 nan 8.240 nan 0.000 0.542 275 T N 6.087 120.378 114.554 -0.439 0.000 2.822 275 T HA 0.150 4.531 4.350 0.052 0.000 0.288 275 T C -2.201 171.839 174.700 -1.101 0.000 0.991 275 T CA -0.470 60.967 62.100 -1.106 0.000 1.176 275 T CB 0.548 68.584 68.868 -1.388 0.000 0.951 275 T HN 0.271 nan 8.240 nan 0.000 0.526 276 P HA 0.136 nan 4.420 nan 0.000 0.231 276 P C 0.112 177.250 177.300 -0.270 0.000 1.811 276 P CA -0.426 62.361 63.100 -0.522 0.000 1.051 276 P CB -0.172 31.282 31.700 -0.410 0.000 1.951 277 W N 2.509 123.755 121.300 -0.090 0.000 2.338 277 W HA -0.246 4.448 4.660 0.055 0.000 0.304 277 W C 2.167 178.766 176.519 0.133 0.000 1.212 277 W CA 1.387 58.745 57.345 0.021 0.000 1.264 277 W CB -1.404 28.038 29.460 -0.029 0.000 1.142 277 W HN 0.293 nan 8.180 nan 0.000 0.512 278 N N 1.797 120.683 118.700 0.309 0.000 2.348 278 N HA -0.218 4.553 4.740 0.052 0.000 0.185 278 N C 1.432 177.022 175.510 0.133 0.000 1.019 278 N CA 2.033 55.202 53.050 0.197 0.000 0.880 278 N CB -1.053 37.498 38.487 0.106 0.000 0.965 278 N HN 0.436 nan 8.380 nan 0.000 0.437 279 I N -4.294 116.327 120.570 0.085 0.000 3.059 279 I HA 0.217 4.419 4.170 0.052 0.000 0.270 279 I C -0.361 175.733 176.117 -0.038 0.000 1.238 279 I CA -0.086 61.196 61.300 -0.031 0.000 1.478 279 I CB -0.219 37.687 38.000 -0.158 0.000 1.097 279 I HN -0.158 nan 8.210 nan 0.000 0.455 280 F N 4.211 124.279 119.950 0.195 0.000 2.396 280 F HA 0.492 5.046 4.527 0.045 0.000 0.343 280 F C -1.907 174.068 175.800 0.291 0.000 1.104 280 F CA -2.653 55.527 58.000 0.301 0.000 1.161 280 F CB 0.450 39.650 39.000 0.333 0.000 1.146 280 F HN -0.107 nan 8.300 nan 0.000 0.522 281 P HA 0.086 nan 4.420 nan 0.000 0.274 281 P C -0.601 176.939 177.300 0.401 0.000 1.237 281 P CA -0.151 63.157 63.100 0.347 0.000 0.793 281 P CB 1.800 33.656 31.700 0.259 0.000 0.977 282 V N 3.392 123.466 119.914 0.266 0.000 2.686 282 V HA 0.271 4.422 4.120 0.052 0.000 0.295 282 V C 0.466 176.677 176.094 0.195 0.000 1.057 282 V CA -0.561 61.884 62.300 0.241 0.000 1.012 282 V CB 0.576 32.492 31.823 0.155 0.000 1.006 282 V HN 0.339 nan 8.190 nan 0.000 0.477 283 I N 4.181 124.866 120.570 0.192 0.000 2.433 283 I HA 0.446 4.647 4.170 0.052 0.000 0.292 283 I C -0.233 175.912 176.117 0.047 0.000 1.001 283 I CA -0.132 61.226 61.300 0.097 0.000 1.119 283 I CB 2.037 40.079 38.000 0.071 0.000 1.289 283 I HN 0.481 nan 8.210 nan 0.000 0.438 284 S N 6.668 122.362 115.700 -0.011 0.000 2.500 284 S HA 0.674 5.176 4.470 0.052 0.000 0.301 284 S C -0.619 173.904 174.600 -0.129 0.000 1.092 284 S CA -0.607 57.540 58.200 -0.088 0.000 1.030 284 S CB 1.740 64.880 63.200 -0.100 0.000 1.031 284 S HN 0.348 nan 8.310 nan 0.000 0.483 285 L N 3.279 124.354 121.223 -0.245 0.000 2.356 285 L HA 0.511 4.883 4.340 0.052 0.000 0.277 285 L C -1.453 175.169 176.870 -0.413 0.000 0.996 285 L CA -0.771 53.910 54.840 -0.266 0.000 0.822 285 L CB 1.069 42.956 42.059 -0.287 0.000 1.256 285 L HN 0.617 nan 8.230 nan 0.000 0.413 286 Y N 3.955 124.017 120.300 -0.397 0.000 2.327 286 Y HA 0.505 5.086 4.550 0.050 0.000 0.336 286 Y C 0.076 175.697 175.900 -0.465 0.000 1.035 286 Y CA -0.299 57.538 58.100 -0.438 0.000 1.165 286 Y CB 1.140 39.392 38.460 -0.347 0.000 1.181 286 Y HN 0.323 nan 8.280 nan 0.000 0.494 287 L N 4.231 125.073 121.223 -0.633 0.000 2.342 287 L HA 0.478 4.850 4.340 0.052 0.000 0.271 287 L C 0.032 176.643 176.870 -0.432 0.000 1.008 287 L CA -1.128 53.364 54.840 -0.579 0.000 0.818 287 L CB 1.894 43.457 42.059 -0.827 0.000 1.296 287 L HN 0.607 nan 8.230 nan 0.000 0.427 288 M N 1.505 121.023 119.600 -0.136 0.000 2.248 288 M HA 0.120 4.632 4.480 0.052 0.000 0.343 288 M C 0.540 176.924 176.300 0.139 0.000 1.243 288 M CA 0.445 55.755 55.300 0.017 0.000 1.025 288 M CB 0.635 33.275 32.600 0.067 0.000 1.759 288 M HN 0.760 nan 8.290 nan 0.000 0.452 289 G N 3.162 112.102 108.800 0.232 0.000 2.537 289 G HA2 0.223 4.214 3.960 0.052 0.000 0.297 289 G HA3 0.223 4.214 3.960 0.052 0.000 0.297 289 G C 0.090 175.165 174.900 0.291 0.000 1.310 289 G CA -0.413 44.934 45.100 0.413 0.000 1.027 289 G HN 0.881 nan 8.290 nan 0.000 0.505 290 E N -1.515 118.850 120.200 0.276 0.000 2.299 290 E HA 0.036 4.417 4.350 0.052 0.000 0.193 290 E C 0.401 177.076 176.600 0.125 0.000 0.998 290 E CA 0.155 56.655 56.400 0.167 0.000 0.851 290 E CB 0.463 30.231 29.700 0.114 0.000 0.795 290 E HN 0.065 nan 8.360 nan 0.000 0.492 291 V N 1.999 122.002 119.914 0.147 0.000 2.539 291 V HA 0.071 4.222 4.120 0.052 0.000 0.292 291 V C 0.383 176.543 176.094 0.109 0.000 1.045 291 V CA -0.417 61.950 62.300 0.111 0.000 0.945 291 V CB 1.698 33.590 31.823 0.114 0.000 0.993 291 V HN 0.057 nan 8.190 nan 0.000 0.464 292 T N 4.775 119.377 114.554 0.080 0.000 2.905 292 T HA 0.035 4.417 4.350 0.052 0.000 0.299 292 T C 0.980 175.725 174.700 0.076 0.000 1.024 292 T CA 0.974 63.116 62.100 0.070 0.000 1.151 292 T CB -0.439 68.459 68.868 0.051 0.000 0.987 292 T HN 0.938 nan 8.240 nan 0.000 0.535 293 N N 0.237 118.981 118.700 0.074 0.000 2.828 293 N HA -0.197 4.574 4.740 0.052 0.000 0.248 293 N C 0.013 175.581 175.510 0.096 0.000 1.044 293 N CA 0.548 53.642 53.050 0.073 0.000 0.851 293 N CB -0.477 38.045 38.487 0.058 0.000 1.136 293 N HN 0.698 nan 8.380 nan 0.000 0.572 294 Q N 1.051 120.925 119.800 0.123 0.000 2.312 294 Q HA 0.590 4.961 4.340 0.052 0.000 0.263 294 Q C -0.756 175.363 176.000 0.199 0.000 0.995 294 Q CA -0.478 55.421 55.803 0.161 0.000 0.853 294 Q CB 1.535 30.382 28.738 0.182 0.000 1.300 294 Q HN 0.280 nan 8.270 nan 0.000 0.448 295 S N 2.161 117.992 115.700 0.218 0.000 2.732 295 S HA 0.864 5.365 4.470 0.052 0.000 0.293 295 S C -1.015 173.732 174.600 0.244 0.000 1.159 295 S CA -0.753 57.572 58.200 0.208 0.000 0.847 295 S CB 1.172 64.465 63.200 0.156 0.000 1.169 295 S HN 0.600 nan 8.310 nan 0.000 0.501 296 F N -1.242 118.712 119.950 0.007 0.000 2.685 296 F HA 0.908 5.461 4.527 0.042 0.000 0.315 296 F C -0.831 174.783 175.800 -0.312 0.000 1.126 296 F CA -1.280 56.572 58.000 -0.246 0.000 0.950 296 F CB 1.273 39.875 39.000 -0.663 0.000 1.360 296 F HN 0.969 nan 8.300 nan 0.000 0.469 297 R N 1.900 122.198 120.500 -0.335 0.000 2.795 297 R HA 0.877 5.249 4.340 0.052 0.000 0.275 297 R C -1.541 174.488 176.300 -0.450 0.000 0.981 297 R CA -0.991 54.657 56.100 -0.753 0.000 0.917 297 R CB 2.516 31.926 30.300 -1.484 0.000 1.202 297 R HN 0.977 nan 8.270 nan 0.000 0.469 298 I N -1.089 119.162 120.570 -0.532 0.000 2.569 298 I HA 0.615 4.816 4.170 0.052 0.000 0.296 298 I C -1.140 174.841 176.117 -0.228 0.000 1.028 298 I CA -0.780 60.235 61.300 -0.474 0.000 1.082 298 I CB 2.727 40.146 38.000 -0.968 0.000 1.264 298 I HN 0.572 nan 8.210 nan 0.000 0.429 299 T N 6.882 121.457 114.554 0.034 0.000 2.841 299 T HA 0.639 5.021 4.350 0.052 0.000 0.285 299 T C -0.145 174.684 174.700 0.215 0.000 0.991 299 T CA -0.458 61.697 62.100 0.092 0.000 0.966 299 T CB 1.644 70.530 68.868 0.030 0.000 0.962 299 T HN 0.668 nan 8.240 nan 0.000 0.438 300 I N 0.470 121.148 120.570 0.181 0.000 3.100 300 I HA 0.789 4.991 4.170 0.052 0.000 0.312 300 I C -1.136 175.059 176.117 0.129 0.000 1.063 300 I CA -1.489 59.883 61.300 0.119 0.000 1.031 300 I CB 1.352 39.444 38.000 0.153 0.000 1.243 300 I HN 0.428 nan 8.210 nan 0.000 0.483 301 L N 0.983 122.237 121.223 0.051 0.000 2.286 301 L HA 0.546 4.918 4.340 0.052 0.000 0.265 301 L C -1.730 174.996 176.870 -0.240 0.000 1.012 301 L CA -1.708 53.134 54.840 0.004 0.000 0.818 301 L CB 1.748 43.770 42.059 -0.060 0.000 1.337 301 L HN 0.406 nan 8.230 nan 0.000 0.438 302 P HA -0.175 nan 4.420 nan 0.000 0.221 302 P C 0.860 177.799 177.300 -0.602 0.000 1.145 302 P CA 1.192 63.657 63.100 -1.058 0.000 0.795 302 P CB 0.333 31.800 31.700 -0.390 0.000 0.775 303 Q N -0.557 118.946 119.800 -0.495 0.000 2.364 303 Q HA -0.154 4.217 4.340 0.052 0.000 0.209 303 Q C 2.222 178.088 176.000 -0.225 0.000 0.977 303 Q CA 1.392 56.880 55.803 -0.525 0.000 0.885 303 Q CB -0.423 27.874 28.738 -0.735 0.000 0.941 303 Q HN 0.310 nan 8.270 nan 0.000 0.464 304 Q N -1.686 117.995 119.800 -0.198 0.000 2.226 304 Q HA -0.033 4.338 4.340 0.052 0.000 0.199 304 Q C 1.122 177.135 176.000 0.021 0.000 0.945 304 Q CA 0.908 56.677 55.803 -0.057 0.000 0.861 304 Q CB 0.116 28.846 28.738 -0.013 0.000 0.953 304 Q HN 0.674 nan 8.270 nan 0.000 0.490 305 Y N -1.750 118.568 120.300 0.029 0.000 2.466 305 Y HA 0.412 4.988 4.550 0.044 0.000 0.272 305 Y C -0.140 175.773 175.900 0.022 0.000 1.169 305 Y CA -0.222 57.875 58.100 -0.005 0.000 1.285 305 Y CB 0.005 38.453 38.460 -0.021 0.000 1.078 305 Y HN -0.161 nan 8.280 nan 0.000 0.523 306 L N 3.165 124.388 121.223 -0.001 0.000 2.371 306 L HA 0.404 4.775 4.340 0.052 0.000 0.262 306 L C 0.015 177.035 176.870 0.251 0.000 1.054 306 L CA -0.559 54.352 54.840 0.119 0.000 0.924 306 L CB 0.782 42.767 42.059 -0.122 0.000 1.295 306 L HN 0.102 nan 8.230 nan 0.000 0.441 307 R N 5.239 125.877 120.500 0.230 0.000 2.370 307 R HA 0.234 4.606 4.340 0.052 0.000 0.309 307 R C -2.258 174.195 176.300 0.254 0.000 1.059 307 R CA -1.157 55.069 56.100 0.211 0.000 0.981 307 R CB 0.762 31.133 30.300 0.119 0.000 0.972 307 R HN 0.186 nan 8.270 nan 0.000 0.437 308 P HA 0.018 nan 4.420 nan 0.000 0.276 308 P C -0.615 176.639 177.300 -0.076 0.000 1.230 308 P CA -0.155 62.903 63.100 -0.069 0.000 0.776 308 P CB 1.381 33.018 31.700 -0.104 0.000 0.888 309 V N 0.182 120.014 119.914 -0.136 0.000 3.204 309 V HA 0.519 4.670 4.120 0.052 0.000 0.308 309 V C 1.192 177.226 176.094 -0.100 0.000 1.324 309 V CA -0.613 61.641 62.300 -0.078 0.000 1.042 309 V CB 0.717 32.521 31.823 -0.032 0.000 1.167 309 V HN 0.285 nan 8.190 nan 0.000 0.478 310 E N 0.830 120.990 120.200 -0.065 0.000 2.993 310 E HA 0.146 4.528 4.350 0.052 0.000 0.408 310 E C -0.258 176.301 176.600 -0.068 0.000 0.684 310 E CA 1.232 57.595 56.400 -0.061 0.000 2.506 310 E CB -0.088 29.587 29.700 -0.041 0.000 1.463 310 E HN 0.923 nan 8.360 nan 0.000 0.530 311 D N -1.761 118.609 120.400 -0.050 0.000 2.717 311 D HA 0.076 4.747 4.640 0.052 0.000 0.223 311 D C 1.026 177.305 176.300 -0.036 0.000 1.240 311 D CA -0.306 53.666 54.000 -0.048 0.000 0.801 311 D CB 1.599 42.374 40.800 -0.041 0.000 1.556 311 D HN 0.004 nan 8.370 nan 0.000 0.462 312 V N 1.876 121.766 119.914 -0.039 0.000 2.317 312 V HA -0.194 3.958 4.120 0.052 0.000 0.251 312 V C 1.771 177.851 176.094 -0.023 0.000 1.065 312 V CA 2.659 64.941 62.300 -0.031 0.000 1.049 312 V CB -0.469 31.329 31.823 -0.040 0.000 0.651 312 V HN 0.660 nan 8.190 nan 0.000 0.450 313 A N -0.946 121.859 122.820 -0.024 0.000 2.637 313 A HA 0.381 4.732 4.320 0.052 0.000 0.293 313 A C 1.127 178.701 177.584 -0.018 0.000 1.216 313 A CA 0.711 52.737 52.037 -0.019 0.000 0.956 313 A CB -0.415 18.575 19.000 -0.018 0.000 1.174 313 A HN 0.993 nan 8.150 nan 0.000 0.525 314 T N -1.871 112.670 114.554 -0.022 0.000 3.897 314 T HA -0.261 4.120 4.350 0.052 0.000 0.353 314 T C 0.665 175.353 174.700 -0.020 0.000 0.758 314 T CA 1.228 63.315 62.100 -0.022 0.000 1.883 314 T CB -2.887 65.971 68.868 -0.018 0.000 1.849 314 T HN 1.696 nan 8.240 nan 0.000 0.791 315 S N 0.229 115.917 115.700 -0.021 0.000 2.430 315 S HA 0.526 5.027 4.470 0.052 0.000 0.246 315 S C 0.212 174.802 174.600 -0.017 0.000 1.155 315 S CA -0.387 57.803 58.200 -0.017 0.000 1.054 315 S CB 0.608 63.799 63.200 -0.015 0.000 1.154 315 S HN 1.011 nan 8.310 nan 0.000 0.482 316 Q N 0.872 120.665 119.800 -0.012 0.000 2.454 316 Q HA 0.741 5.113 4.340 0.052 0.000 0.255 316 Q C -1.895 174.104 176.000 -0.002 0.000 1.034 316 Q CA -0.535 55.263 55.803 -0.008 0.000 0.736 316 Q CB 0.643 29.380 28.738 -0.003 0.000 1.210 316 Q HN 0.519 nan 8.270 nan 0.000 0.500 317 D N 1.190 121.586 120.400 -0.007 0.000 2.722 317 D HA 0.142 4.813 4.640 0.052 0.000 0.231 317 D C -1.653 174.644 176.300 -0.005 0.000 1.218 317 D CA -0.407 53.599 54.000 0.010 0.000 0.753 317 D CB 1.674 42.477 40.800 0.006 0.000 1.471 317 D HN 0.303 nan 8.370 nan 0.000 0.455 318 D N 1.300 121.726 120.400 0.044 0.000 2.344 318 D HA 0.247 4.918 4.640 0.052 0.000 0.253 318 D C -0.273 176.012 176.300 -0.026 0.000 1.255 318 D CA 0.251 54.247 54.000 -0.006 0.000 0.894 318 D CB 0.150 41.052 40.800 0.170 0.000 1.067 318 D HN 0.174 nan 8.370 nan 0.000 0.492 319 c N 2.947 121.380 118.600 -0.278 0.000 2.529 319 c HA 0.655 5.256 4.570 0.052 0.000 0.329 319 c C -0.424 173.417 174.090 -0.415 0.000 1.194 319 c CA -0.757 55.465 56.329 -0.178 0.000 1.779 319 c CB 0.329 42.774 42.510 -0.109 0.000 2.322 319 c HN 0.525 nan 8.230 nan 0.000 0.500 320 Y N -0.078 120.259 120.300 0.063 0.000 2.644 320 Y HA 0.660 5.244 4.550 0.056 0.000 0.338 320 Y C -0.167 175.810 175.900 0.127 0.000 1.119 320 Y CA -1.066 57.097 58.100 0.104 0.000 1.060 320 Y CB 1.257 39.802 38.460 0.141 0.000 1.294 320 Y HN 0.559 nan 8.280 nan 0.000 0.472 321 K N 0.903 121.482 120.400 0.299 0.000 2.427 321 K HA 0.442 4.794 4.320 0.052 0.000 0.252 321 K C -1.678 175.037 176.600 0.191 0.000 0.931 321 K CA -0.733 55.676 56.287 0.204 0.000 0.793 321 K CB 1.265 33.832 32.500 0.111 0.000 1.211 321 K HN 0.548 nan 8.250 nan 0.000 0.426 322 F N 3.549 123.380 119.950 -0.200 0.000 2.538 322 F HA 0.187 4.743 4.527 0.049 0.000 0.382 322 F C 0.349 176.127 175.800 -0.038 0.000 1.069 322 F CA -0.131 57.717 58.000 -0.254 0.000 1.138 322 F CB 0.507 39.069 39.000 -0.729 0.000 1.068 322 F HN 0.640 nan 8.300 nan 0.000 0.556 323 A N 8.018 130.726 122.820 -0.187 0.000 2.797 323 A HA 0.406 4.757 4.320 0.052 0.000 0.287 323 A C 0.070 177.470 177.584 -0.307 0.000 1.369 323 A CA -0.208 51.731 52.037 -0.163 0.000 0.968 323 A CB -1.107 17.884 19.000 -0.016 0.000 1.069 323 A HN 0.613 nan 8.150 nan 0.000 0.571 324 I N 1.242 121.408 120.570 -0.672 0.000 2.439 324 I HA 0.332 4.533 4.170 0.052 0.000 0.285 324 I C -0.064 175.979 176.117 -0.124 0.000 1.021 324 I CA -0.290 60.734 61.300 -0.459 0.000 1.091 324 I CB 2.178 39.768 38.000 -0.683 0.000 1.242 324 I HN 0.324 nan 8.210 nan 0.000 0.439 325 S N 4.589 120.251 115.700 -0.064 0.000 2.704 325 S HA 0.632 5.134 4.470 0.052 0.000 0.296 325 S C -0.847 173.452 174.600 -0.502 0.000 1.138 325 S CA -0.947 57.102 58.200 -0.252 0.000 0.875 325 S CB 1.908 64.989 63.200 -0.199 0.000 1.151 325 S HN 0.623 nan 8.310 nan 0.000 0.500 326 Q N 0.201 119.414 119.800 -0.979 0.000 2.221 326 Q HA 0.742 5.113 4.340 0.052 0.000 0.242 326 Q C -0.378 175.448 176.000 -0.290 0.000 0.940 326 Q CA -0.730 54.684 55.803 -0.648 0.000 0.896 326 Q CB 1.271 29.550 28.738 -0.764 0.000 1.226 326 Q HN 0.871 nan 8.270 nan 0.000 0.463 327 S N -0.209 115.395 115.700 -0.160 0.000 2.651 327 S HA 0.482 4.983 4.470 0.052 0.000 0.279 327 S C -0.264 174.275 174.600 -0.101 0.000 1.148 327 S CA -0.200 57.927 58.200 -0.121 0.000 0.837 327 S CB 1.567 64.701 63.200 -0.109 0.000 1.138 327 S HN 0.837 nan 8.310 nan 0.000 0.478 328 S N -0.708 114.927 115.700 -0.108 0.000 2.629 328 S HA 0.193 4.695 4.470 0.052 0.000 0.236 328 S C 0.718 175.204 174.600 -0.190 0.000 1.010 328 S CA 0.338 58.463 58.200 -0.125 0.000 0.981 328 S CB -0.313 62.840 63.200 -0.078 0.000 0.919 328 S HN 1.118 nan 8.310 nan 0.000 0.514 329 T N -1.099 113.346 114.554 -0.181 0.000 3.266 329 T HA 0.639 5.020 4.350 0.052 0.000 0.278 329 T C 0.900 175.456 174.700 -0.240 0.000 1.010 329 T CA 0.017 61.992 62.100 -0.208 0.000 0.909 329 T CB 0.039 68.809 68.868 -0.163 0.000 1.122 329 T HN 1.143 nan 8.240 nan 0.000 0.536 330 G N 1.017 109.668 108.800 -0.249 0.000 2.610 330 G HA2 -0.031 3.961 3.960 0.052 0.000 0.304 330 G HA3 -0.031 3.961 3.960 0.052 0.000 0.304 330 G C -0.533 174.301 174.900 -0.110 0.000 1.309 330 G CA -0.655 44.326 45.100 -0.198 0.000 0.906 330 G HN 0.447 nan 8.290 nan 0.000 0.521 331 T N 0.125 114.644 114.554 -0.059 0.000 2.856 331 T HA 0.545 4.926 4.350 0.052 0.000 0.292 331 T C 0.088 174.764 174.700 -0.041 0.000 0.980 331 T CA -0.043 62.044 62.100 -0.022 0.000 1.091 331 T CB 1.466 70.346 68.868 0.020 0.000 0.936 331 T HN 1.072 nan 8.240 nan 0.000 0.503 332 V N 5.147 125.043 119.914 -0.031 0.000 2.409 332 V HA 0.321 4.473 4.120 0.052 0.000 0.290 332 V C -0.140 175.963 176.094 0.015 0.000 1.017 332 V CA -0.693 61.594 62.300 -0.022 0.000 0.841 332 V CB 1.339 33.137 31.823 -0.041 0.000 1.003 332 V HN 0.905 nan 8.190 nan 0.000 0.426 333 M N 4.710 124.337 119.600 0.046 0.000 2.497 333 M HA 0.377 4.889 4.480 0.052 0.000 0.336 333 M C 1.045 177.402 176.300 0.095 0.000 1.378 333 M CA 0.225 55.570 55.300 0.075 0.000 1.375 333 M CB 0.496 33.158 32.600 0.104 0.000 1.337 333 M HN 0.776 nan 8.290 nan 0.000 0.461 334 G N 0.962 109.807 108.800 0.074 0.000 2.666 334 G HA2 0.461 4.452 3.960 0.052 0.000 0.207 334 G HA3 0.461 4.452 3.960 0.052 0.000 0.207 334 G C 0.950 175.908 174.900 0.097 0.000 1.481 334 G CA 0.126 45.273 45.100 0.077 0.000 1.071 334 G HN 0.679 nan 8.290 nan 0.000 0.572 335 A N -1.020 121.859 122.820 0.098 0.000 1.933 335 A HA -0.012 4.339 4.320 0.052 0.000 0.218 335 A C 2.599 180.244 177.584 0.102 0.000 1.175 335 A CA 2.868 54.973 52.037 0.113 0.000 0.628 335 A CB -1.054 18.061 19.000 0.191 0.000 0.814 335 A HN 1.231 nan 8.150 nan 0.000 0.444 336 V N -1.899 118.071 119.914 0.093 0.000 2.546 336 V HA -0.238 3.913 4.120 0.052 0.000 0.254 336 V C 2.071 178.227 176.094 0.104 0.000 1.076 336 V CA 1.849 64.202 62.300 0.089 0.000 1.087 336 V CB -0.906 30.967 31.823 0.084 0.000 0.674 336 V HN 0.454 nan 8.190 nan 0.000 0.470 337 I N -0.586 120.067 120.570 0.138 0.000 2.385 337 I HA 0.002 4.203 4.170 0.052 0.000 0.244 337 I C 2.644 178.938 176.117 0.295 0.000 1.089 337 I CA 1.623 63.063 61.300 0.233 0.000 1.410 337 I CB -0.646 37.490 38.000 0.226 0.000 1.117 337 I HN 0.305 nan 8.210 nan 0.000 0.429 338 M N 0.379 120.115 119.600 0.225 0.000 2.149 338 M HA -0.206 4.305 4.480 0.052 0.000 0.261 338 M C 1.796 178.126 176.300 0.051 0.000 1.064 338 M CA 1.628 57.045 55.300 0.194 0.000 1.102 338 M CB -0.483 32.176 32.600 0.099 0.000 1.369 338 M HN 0.192 nan 8.290 nan 0.000 0.408 339 E N -0.185 120.011 120.200 -0.006 0.000 2.463 339 E HA -0.115 4.266 4.350 0.052 0.000 0.201 339 E C 1.841 178.344 176.600 -0.160 0.000 1.045 339 E CA 0.708 57.079 56.400 -0.048 0.000 0.872 339 E CB -0.207 29.501 29.700 0.014 0.000 0.797 339 E HN 0.630 nan 8.360 nan 0.000 0.538 340 G N -0.071 108.481 108.800 -0.414 0.000 2.744 340 G HA2 0.109 4.101 3.960 0.052 0.000 0.211 340 G HA3 0.109 4.101 3.960 0.052 0.000 0.211 340 G C 0.212 174.325 174.900 -1.311 0.000 1.146 340 G CA -0.073 44.424 45.100 -1.004 0.000 0.787 340 G HN 0.015 nan 8.290 nan 0.000 0.534 341 F N -2.354 117.623 119.950 0.044 0.000 2.650 341 F HA 0.507 5.055 4.527 0.035 0.000 0.320 341 F C -1.002 174.838 175.800 0.067 0.000 1.091 341 F CA -1.912 56.124 58.000 0.060 0.000 0.962 341 F CB 1.202 40.284 39.000 0.137 0.000 1.363 341 F HN -0.119 nan 8.300 nan 0.000 0.482 342 Y N 1.934 122.276 120.300 0.070 0.000 2.350 342 Y HA 0.639 5.218 4.550 0.049 0.000 0.340 342 Y C -0.957 174.788 175.900 -0.259 0.000 1.006 342 Y CA -1.596 56.453 58.100 -0.084 0.000 1.166 342 Y CB 0.827 39.232 38.460 -0.093 0.000 1.168 342 Y HN 0.313 nan 8.280 nan 0.000 0.502 343 V N 7.670 127.275 119.914 -0.516 0.000 2.334 343 V HA 0.316 4.467 4.120 0.052 0.000 0.281 343 V C -0.553 174.965 176.094 -0.960 0.000 1.016 343 V CA -1.016 60.775 62.300 -0.848 0.000 0.832 343 V CB 1.103 32.510 31.823 -0.693 0.000 0.999 343 V HN 0.568 nan 8.190 nan 0.000 0.439 344 V N 5.597 124.862 119.914 -1.082 0.000 2.383 344 V HA 0.385 4.536 4.120 0.052 0.000 0.275 344 V C -0.256 175.321 176.094 -0.860 0.000 1.036 344 V CA -0.213 61.578 62.300 -0.849 0.000 0.889 344 V CB 0.946 32.358 31.823 -0.685 0.000 0.985 344 V HN 0.713 nan 8.190 nan 0.000 0.459 345 F N 2.724 122.179 119.950 -0.825 0.000 2.467 345 F HA 0.268 4.828 4.527 0.054 0.000 0.349 345 F C 0.850 176.351 175.800 -0.499 0.000 1.182 345 F CA -0.500 57.004 58.000 -0.828 0.000 1.279 345 F CB 0.409 38.479 39.000 -1.550 0.000 1.626 345 F HN 0.447 nan 8.300 nan 0.000 0.596 346 D N 2.462 122.774 120.400 -0.146 0.000 2.498 346 D HA 0.054 4.726 4.640 0.052 0.000 0.229 346 D C 1.462 177.811 176.300 0.081 0.000 1.188 346 D CA 0.264 54.253 54.000 -0.019 0.000 1.028 346 D CB 0.270 41.074 40.800 0.006 0.000 1.087 346 D HN 0.419 nan 8.370 nan 0.000 0.510 347 R N 1.738 122.324 120.500 0.144 0.000 2.092 347 R HA -0.077 4.295 4.340 0.052 0.000 0.231 347 R C 2.134 178.561 176.300 0.212 0.000 1.119 347 R CA 1.351 57.617 56.100 0.278 0.000 0.970 347 R CB -0.018 30.486 30.300 0.341 0.000 0.864 347 R HN 0.379 nan 8.270 nan 0.000 0.440 348 A N 1.003 123.915 122.820 0.153 0.000 1.940 348 A HA -0.149 4.202 4.320 0.052 0.000 0.219 348 A C 1.702 179.324 177.584 0.064 0.000 1.176 348 A CA 1.306 53.407 52.037 0.108 0.000 0.631 348 A CB -0.181 18.870 19.000 0.084 0.000 0.814 348 A HN 0.209 nan 8.150 nan 0.000 0.446 349 R N -1.503 119.017 120.500 0.034 0.000 2.507 349 R HA 0.194 4.565 4.340 0.052 0.000 0.298 349 R C -0.093 176.217 176.300 0.017 0.000 0.999 349 R CA 0.090 56.185 56.100 -0.010 0.000 1.082 349 R CB 0.067 30.307 30.300 -0.099 0.000 1.246 349 R HN 0.479 nan 8.270 nan 0.000 0.553 350 K N 2.147 122.596 120.400 0.081 0.000 3.278 350 K HA -0.241 4.110 4.320 0.052 0.000 0.270 350 K C -1.105 175.561 176.600 0.110 0.000 0.955 350 K CA 0.883 57.238 56.287 0.113 0.000 0.723 350 K CB -0.642 31.901 32.500 0.071 0.000 1.382 350 K HN 0.456 nan 8.250 nan 0.000 0.461 351 R N -0.054 120.515 120.500 0.114 0.000 2.692 351 R HA 0.565 4.936 4.340 0.052 0.000 0.269 351 R C -0.972 175.401 176.300 0.121 0.000 1.030 351 R CA -1.148 55.031 56.100 0.133 0.000 0.882 351 R CB 1.070 31.417 30.300 0.079 0.000 1.250 351 R HN 0.075 nan 8.270 nan 0.000 0.465 352 I N 1.544 122.175 120.570 0.101 0.000 2.389 352 I HA 0.418 4.620 4.170 0.052 0.000 0.288 352 I C 0.215 176.183 176.117 -0.247 0.000 0.999 352 I CA -0.826 60.348 61.300 -0.210 0.000 1.129 352 I CB 2.142 39.952 38.000 -0.317 0.000 1.288 352 I HN 0.877 nan 8.210 nan 0.000 0.444 353 G N 5.315 113.724 108.800 -0.651 0.000 2.425 353 G HA2 0.684 4.675 3.960 0.052 0.000 0.302 353 G HA3 0.684 4.675 3.960 0.052 0.000 0.302 353 G C -1.246 173.065 174.900 -0.981 0.000 1.159 353 G CA -0.181 44.264 45.100 -1.091 0.000 0.865 353 G HN 0.348 nan 8.290 nan 0.000 0.515 354 F N 0.066 119.634 119.950 -0.637 0.000 2.556 354 F HA 0.725 5.285 4.527 0.054 0.000 0.314 354 F C 0.363 175.948 175.800 -0.358 0.000 1.106 354 F CA -0.452 57.287 58.000 -0.436 0.000 0.911 354 F CB 2.771 41.558 39.000 -0.356 0.000 1.190 354 F HN 0.741 nan 8.300 nan 0.000 0.448 355 A N 1.364 124.162 122.820 -0.035 0.000 2.594 355 A HA 0.729 5.080 4.320 0.052 0.000 0.295 355 A C -1.562 176.192 177.584 0.285 0.000 1.071 355 A CA -0.833 51.226 52.037 0.038 0.000 0.685 355 A CB 1.064 19.891 19.000 -0.288 0.000 1.285 355 A HN 0.451 nan 8.150 nan 0.000 0.405 356 V N 1.669 121.755 119.914 0.287 0.000 2.540 356 V HA 0.276 4.427 4.120 0.052 0.000 0.297 356 V C 1.185 177.408 176.094 0.215 0.000 1.024 356 V CA 0.420 62.855 62.300 0.225 0.000 1.105 356 V CB 1.083 32.983 31.823 0.129 0.000 0.938 356 V HN 0.923 nan 8.190 nan 0.000 0.482 357 S N 3.969 119.747 115.700 0.130 0.000 2.548 357 S HA 0.416 4.917 4.470 0.052 0.000 0.277 357 S C 1.171 175.894 174.600 0.206 0.000 1.315 357 S CA -0.145 58.151 58.200 0.160 0.000 1.050 357 S CB 1.250 64.509 63.200 0.098 0.000 0.918 357 S HN 1.006 nan 8.310 nan 0.000 0.497 358 A N 3.114 126.009 122.820 0.124 0.000 2.235 358 A HA 0.075 4.426 4.320 0.052 0.000 0.208 358 A C 1.725 179.345 177.584 0.060 0.000 1.172 358 A CA 0.801 52.892 52.037 0.090 0.000 0.786 358 A CB -1.143 17.869 19.000 0.021 0.000 0.804 358 A HN 1.187 nan 8.150 nan 0.000 0.479 359 c N -1.507 117.132 118.600 0.065 0.000 3.491 359 c HA 0.301 4.903 4.570 0.052 0.000 0.298 359 c C 0.945 175.040 174.090 0.008 0.000 1.424 359 c CA -0.064 56.271 56.329 0.011 0.000 1.772 359 c CB -1.579 40.931 42.510 -0.000 0.000 2.447 359 c HN 0.696 nan 8.230 nan 0.000 0.670 360 H N 1.598 120.664 119.070 -0.006 0.000 2.972 360 H HA 0.354 4.939 4.556 0.049 0.000 0.343 360 H C -0.520 174.830 175.328 0.037 0.000 1.054 360 H CA 0.499 56.530 56.048 -0.028 0.000 1.412 360 H CB 0.582 30.279 29.762 -0.109 0.000 1.385 360 H HN 0.214 nan 8.280 nan 0.000 0.600 361 V N 6.512 126.379 119.914 -0.078 0.000 2.637 361 V HA 0.176 4.327 4.120 0.052 0.000 0.296 361 V C 0.687 176.668 176.094 -0.189 0.000 1.046 361 V CA 0.403 62.575 62.300 -0.212 0.000 1.066 361 V CB 0.327 32.050 31.823 -0.167 0.000 0.968 361 V HN 1.091 nan 8.190 nan 0.000 0.483 362 H N 1.959 120.793 119.070 -0.393 0.000 2.876 362 H HA 0.456 5.052 4.556 0.066 0.000 0.284 362 H C -1.613 173.498 175.328 -0.362 0.000 1.445 362 H CA -0.859 54.964 56.048 -0.375 0.000 1.141 362 H CB 1.442 31.052 29.762 -0.253 0.000 1.816 362 H HN 0.660 nan 8.280 nan 0.000 0.511 363 D N -1.189 119.107 120.400 -0.174 0.000 2.506 363 D HA 0.145 4.816 4.640 0.052 0.000 0.254 363 D C 1.175 177.435 176.300 -0.067 0.000 1.089 363 D CA -0.383 53.498 54.000 -0.199 0.000 1.050 363 D CB 1.430 42.130 40.800 -0.166 0.000 1.221 363 D HN 0.737 nan 8.370 nan 0.000 0.589 364 E N -0.427 119.627 120.200 -0.243 0.000 2.204 364 E HA -0.192 4.189 4.350 0.052 0.000 0.195 364 E C 1.165 177.652 176.600 -0.188 0.000 0.990 364 E CA 0.970 57.208 56.400 -0.270 0.000 0.821 364 E CB -0.496 28.919 29.700 -0.474 0.000 0.750 364 E HN 0.562 nan 8.360 nan 0.000 0.477 365 F N 0.830 120.813 119.950 0.054 0.000 2.335 365 F HA 0.196 4.746 4.527 0.038 0.000 0.296 365 F C 1.590 177.417 175.800 0.046 0.000 1.091 365 F CA 0.162 58.191 58.000 0.049 0.000 1.399 365 F CB 0.277 39.309 39.000 0.054 0.000 1.067 365 F HN -0.223 nan 8.300 nan 0.000 0.520 366 R N -0.667 119.960 120.500 0.212 0.000 2.854 366 R HA 0.521 4.892 4.340 0.052 0.000 0.271 366 R C -0.861 175.467 176.300 0.047 0.000 0.994 366 R CA -0.575 55.599 56.100 0.124 0.000 0.945 366 R CB 2.169 32.543 30.300 0.123 0.000 1.194 366 R HN -0.181 nan 8.270 nan 0.000 0.476 367 T N -0.271 114.279 114.554 -0.006 0.000 2.916 367 T HA 0.600 4.981 4.350 0.052 0.000 0.305 367 T C -0.746 173.931 174.700 -0.039 0.000 1.119 367 T CA -0.449 61.600 62.100 -0.083 0.000 1.008 367 T CB 1.544 70.304 68.868 -0.181 0.000 1.129 367 T HN 0.685 nan 8.240 nan 0.000 0.480 368 A N 2.183 124.916 122.820 -0.144 0.000 2.429 368 A HA 0.764 5.115 4.320 0.052 0.000 0.242 368 A C 0.565 178.069 177.584 -0.133 0.000 1.088 368 A CA 0.226 52.085 52.037 -0.297 0.000 0.784 368 A CB -0.404 18.081 19.000 -0.859 0.000 1.038 368 A HN 1.636 nan 8.150 nan 0.000 0.501 369 A N -0.411 122.446 122.820 0.061 0.000 2.602 369 A HA 0.698 5.049 4.320 0.052 0.000 0.290 369 A C -1.322 176.339 177.584 0.128 0.000 1.114 369 A CA -0.389 51.701 52.037 0.088 0.000 0.683 369 A CB 1.416 20.440 19.000 0.040 0.000 1.281 369 A HN 1.580 nan 8.150 nan 0.000 0.416 370 V N 1.344 121.296 119.914 0.063 0.000 2.577 370 V HA 0.454 4.606 4.120 0.052 0.000 0.294 370 V C -0.790 175.266 176.094 -0.063 0.000 1.052 370 V CA -0.330 61.958 62.300 -0.019 0.000 0.891 370 V CB 1.307 33.161 31.823 0.050 0.000 1.017 370 V HN 0.975 nan 8.190 nan 0.000 0.436 371 E N 2.171 122.265 120.200 -0.176 0.000 2.392 371 E HA 0.914 5.296 4.350 0.052 0.000 0.269 371 E C -0.061 176.149 176.600 -0.650 0.000 0.924 371 E CA -0.830 55.422 56.400 -0.247 0.000 0.784 371 E CB 2.958 32.640 29.700 -0.030 0.000 1.292 371 E HN 0.886 nan 8.360 nan 0.000 0.447 372 G N 1.089 109.343 108.800 -0.911 0.000 2.466 372 G HA2 0.475 4.466 3.960 0.052 0.000 0.291 372 G HA3 0.475 4.466 3.960 0.052 0.000 0.291 372 G C -3.014 171.447 174.900 -0.731 0.000 1.460 372 G CA -0.805 43.470 45.100 -1.375 0.000 0.791 372 G HN 0.364 nan 8.290 nan 0.000 0.505 373 P HA 0.782 nan 4.420 nan 0.000 0.287 373 P C -1.592 175.313 177.300 -0.659 0.000 1.290 373 P CA -0.731 62.063 63.100 -0.509 0.000 0.889 373 P CB 1.818 33.528 31.700 0.017 0.000 1.190 374 F N -0.758 119.192 119.950 -0.000 0.000 2.507 374 F HA 0.276 4.819 4.527 0.027 0.000 0.325 374 F C 0.380 176.208 175.800 0.047 0.000 1.116 374 F CA -1.183 56.842 58.000 0.041 0.000 0.930 374 F CB 1.949 41.012 39.000 0.105 0.000 1.146 374 F HN -0.088 nan 8.300 nan 0.000 0.447 375 V N 2.874 122.901 119.914 0.188 0.000 2.421 375 V HA 0.184 4.335 4.120 0.052 0.000 0.271 375 V C -0.065 176.093 176.094 0.106 0.000 1.031 375 V CA 0.409 62.782 62.300 0.120 0.000 1.032 375 V CB 0.286 32.159 31.823 0.083 0.000 1.009 375 V HN 0.800 nan 8.190 nan 0.000 0.477 376 T N 7.191 121.800 114.554 0.092 0.000 2.840 376 T HA 0.586 4.967 4.350 0.052 0.000 0.287 376 T C -0.350 174.376 174.700 0.043 0.000 0.991 376 T CA -0.399 61.734 62.100 0.054 0.000 0.964 376 T CB 1.075 69.976 68.868 0.055 0.000 0.954 376 T HN 0.309 nan 8.240 nan 0.000 0.438 377 L N 2.211 123.448 121.223 0.024 0.000 2.352 377 L HA 0.498 4.869 4.340 0.052 0.000 0.269 377 L C -0.088 176.790 176.870 0.014 0.000 1.034 377 L CA -0.911 53.941 54.840 0.021 0.000 0.806 377 L CB 0.637 42.705 42.059 0.014 0.000 1.244 377 L HN 0.621 nan 8.230 nan 0.000 0.447 378 D N 1.814 122.223 120.400 0.016 0.000 2.746 378 D HA -0.171 4.500 4.640 0.052 0.000 0.241 378 D C 0.837 177.146 176.300 0.016 0.000 1.140 378 D CA 0.694 54.701 54.000 0.011 0.000 0.707 378 D CB -0.220 40.580 40.800 0.001 0.000 1.034 378 D HN 0.536 nan 8.370 nan 0.000 0.423 379 M N -2.050 117.566 119.600 0.028 0.000 2.466 379 M HA 0.100 4.611 4.480 0.052 0.000 0.265 379 M C 1.525 177.849 176.300 0.041 0.000 1.122 379 M CA 0.930 56.252 55.300 0.036 0.000 1.157 379 M CB -0.270 32.359 32.600 0.047 0.000 1.352 379 M HN -0.124 nan 8.290 nan 0.000 0.464 380 E N 2.275 122.497 120.200 0.036 0.000 2.118 380 E HA -0.173 4.208 4.350 0.052 0.000 0.195 380 E C 1.322 177.940 176.600 0.031 0.000 0.992 380 E CA 1.478 57.899 56.400 0.035 0.000 0.804 380 E CB -0.412 29.303 29.700 0.026 0.000 0.741 380 E HN 0.636 nan 8.360 nan 0.000 0.458 381 D N 0.126 120.540 120.400 0.022 0.000 2.371 381 D HA -0.078 4.594 4.640 0.052 0.000 0.221 381 D C 1.660 177.976 176.300 0.026 0.000 0.986 381 D CA 0.332 54.341 54.000 0.015 0.000 0.899 381 D CB -0.369 40.433 40.800 0.003 0.000 0.902 381 D HN 0.198 nan 8.370 nan 0.000 0.530 382 c N 1.100 119.724 118.600 0.039 0.000 2.448 382 c HA 0.152 4.753 4.570 0.052 0.000 0.280 382 c C 1.702 175.849 174.090 0.095 0.000 1.398 382 c CA -0.182 56.180 56.329 0.056 0.000 1.774 382 c CB -1.038 41.514 42.510 0.069 0.000 1.888 382 c HN 0.250 nan 8.230 nan 0.000 0.519 383 G N -0.879 107.978 108.800 0.095 0.000 2.403 383 G HA2 0.394 4.385 3.960 0.052 0.000 0.259 383 G HA3 0.394 4.385 3.960 0.052 0.000 0.259 383 G C -0.787 174.205 174.900 0.153 0.000 1.244 383 G CA -0.025 45.154 45.100 0.132 0.000 0.849 383 G HN 0.424 nan 8.290 nan 0.000 0.532 384 Y N 2.301 122.662 120.300 0.102 0.000 2.304 384 Y HA 0.440 5.021 4.550 0.052 0.000 0.327 384 Y C 0.170 176.128 175.900 0.096 0.000 1.209 384 Y CA -0.513 57.657 58.100 0.117 0.000 1.299 384 Y CB 1.027 39.604 38.460 0.194 0.000 1.249 384 Y HN 0.579 nan 8.280 nan 0.000 0.519 385 N N 0.000 118.164 118.700 -0.894 0.000 1.763 385 N HA 0.000 4.771 4.740 0.052 0.000 0.220 385 N CA 0.000 52.663 53.050 -0.645 0.000 0.885 385 N CB 0.000 38.297 38.487 -0.317 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667