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 3fkt_1_A DATA FIRST_RESID 17 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGAW AGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XXXVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVXXXXXSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcXXHDEFR TAAVEGPFVT LDMEDcG 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 17 G C 0.000 174.938 174.900 0.064 0.000 0.946 17 G CA 0.000 45.146 45.100 0.076 0.000 0.502 18 S N -0.470 115.261 115.700 0.052 0.000 2.423 18 S HA 0.098 4.567 4.470 -0.002 0.000 0.231 18 S C 1.484 175.978 174.600 -0.177 0.000 1.014 18 S CA 0.714 58.864 58.200 -0.084 0.000 0.965 18 S CB -0.393 62.712 63.200 -0.158 0.000 0.785 18 S HN 0.153 nan 8.310 nan 0.000 0.495 19 F N 1.204 121.192 119.950 0.062 0.000 2.731 19 F HA 0.353 4.879 4.527 -0.001 0.000 0.304 19 F C 2.003 177.837 175.800 0.056 0.000 1.133 19 F CA -0.241 57.799 58.000 0.067 0.000 1.380 19 F CB -0.048 39.003 39.000 0.084 0.000 1.079 19 F HN 0.115 nan 8.300 nan 0.000 0.550 20 V N 0.618 120.620 119.914 0.146 0.000 2.324 20 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 20 V C 1.972 178.127 176.094 0.101 0.000 1.060 20 V CA 2.340 64.702 62.300 0.104 0.000 1.042 20 V CB -0.124 31.734 31.823 0.058 0.000 0.650 20 V HN 0.399 nan 8.190 nan 0.000 0.450 21 E N -0.748 119.512 120.200 0.100 0.000 2.409 21 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 21 E C 1.936 178.629 176.600 0.155 0.000 1.024 21 E CA 1.195 57.664 56.400 0.115 0.000 0.861 21 E CB -0.155 29.605 29.700 0.099 0.000 0.788 21 E HN 0.627 nan 8.360 nan 0.000 0.521 22 M N 0.556 120.262 119.600 0.177 0.000 2.502 22 M HA 0.056 4.535 4.480 -0.002 0.000 0.243 22 M C 0.475 176.849 176.300 0.124 0.000 1.130 22 M CA 0.110 55.517 55.300 0.179 0.000 1.055 22 M CB 0.633 33.373 32.600 0.234 0.000 1.457 22 M HN -0.178 nan 8.290 nan 0.000 0.488 23 V N 2.273 122.247 119.914 0.101 0.000 2.655 23 V HA -0.065 4.054 4.120 -0.002 0.000 0.300 23 V C 0.619 176.726 176.094 0.022 0.000 1.044 23 V CA 0.579 62.913 62.300 0.056 0.000 1.095 23 V CB 0.594 32.443 31.823 0.042 0.000 0.952 23 V HN 0.552 nan 8.190 nan 0.000 0.485 24 D N 3.143 123.547 120.400 0.007 0.000 2.870 24 D HA -0.186 4.453 4.640 -0.002 0.000 0.228 24 D C 0.979 177.252 176.300 -0.044 0.000 1.147 24 D CA 1.091 55.080 54.000 -0.018 0.000 0.757 24 D CB -0.811 39.973 40.800 -0.027 0.000 1.091 24 D HN 0.870 nan 8.370 nan 0.000 0.429 25 N N -0.128 118.562 118.700 -0.016 0.000 2.398 25 N HA 0.012 4.751 4.740 -0.002 0.000 0.188 25 N C 0.475 175.974 175.510 -0.019 0.000 1.122 25 N CA 0.261 53.298 53.050 -0.020 0.000 0.866 25 N CB -0.045 38.490 38.487 0.080 0.000 0.970 25 N HN 0.411 nan 8.380 nan 0.000 0.462 26 L N 0.165 121.369 121.223 -0.032 0.000 2.325 26 L HA 0.565 4.904 4.340 -0.002 0.000 0.278 26 L C 0.341 177.132 176.870 -0.132 0.000 1.023 26 L CA -0.884 53.919 54.840 -0.061 0.000 0.811 26 L CB 1.468 43.532 42.059 0.008 0.000 1.249 26 L HN -0.086 nan 8.230 nan 0.000 0.431 27 R N 0.842 121.109 120.500 -0.389 0.000 2.888 27 R HA 0.884 5.223 4.340 -0.002 0.000 0.264 27 R C -0.599 175.230 176.300 -0.786 0.000 1.045 27 R CA -0.899 54.894 56.100 -0.511 0.000 0.962 27 R CB 2.216 32.202 30.300 -0.524 0.000 1.210 27 R HN 0.843 nan 8.270 nan 0.000 0.479 28 G N 0.534 109.065 108.800 -0.449 0.000 2.466 28 G HA2 0.313 4.272 3.960 -0.002 0.000 0.291 28 G HA3 0.313 4.272 3.960 -0.002 0.000 0.291 28 G C -1.599 173.253 174.900 -0.079 0.000 1.460 28 G CA -0.689 44.264 45.100 -0.246 0.000 0.791 28 G HN 0.136 nan 8.290 nan 0.000 0.505 29 K N 0.713 121.120 120.400 0.011 0.000 2.130 29 K HA 0.535 4.854 4.320 -0.002 0.000 0.268 29 K C 0.482 177.032 176.600 -0.083 0.000 0.983 29 K CA -0.573 55.701 56.287 -0.022 0.000 0.893 29 K CB 1.810 34.318 32.500 0.013 0.000 1.066 29 K HN 0.497 nan 8.250 nan 0.000 0.450 30 S N 0.700 116.356 115.700 -0.074 0.000 2.642 30 S HA 0.068 4.537 4.470 -0.002 0.000 0.308 30 S C 1.308 175.884 174.600 -0.041 0.000 1.255 30 S CA 1.573 59.735 58.200 -0.064 0.000 1.057 30 S CB -0.456 62.733 63.200 -0.019 0.000 0.785 30 S HN 0.839 nan 8.310 nan 0.000 0.500 31 G N 3.977 112.756 108.800 -0.035 0.000 2.196 31 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.268 31 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.268 31 G C 0.471 175.380 174.900 0.015 0.000 0.975 31 G CA 0.894 45.995 45.100 0.002 0.000 0.648 31 G HN 0.765 nan 8.290 nan 0.000 0.538 32 Q N -0.479 119.328 119.800 0.013 0.000 2.189 32 Q HA 0.464 4.803 4.340 -0.002 0.000 0.223 32 Q C 1.002 177.153 176.000 0.252 0.000 0.828 32 Q CA 0.275 56.145 55.803 0.112 0.000 0.967 32 Q CB 1.460 30.247 28.738 0.081 0.000 1.139 32 Q HN 1.621 nan 8.270 nan 0.000 0.497 33 G N 0.750 109.580 108.800 0.051 0.000 2.650 33 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.686 33 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.686 33 G C -1.380 173.464 174.900 -0.094 0.000 1.205 33 G CA -1.039 44.067 45.100 0.010 0.000 0.781 33 G HN 0.123 nan 8.290 nan 0.000 0.648 34 Y N 0.439 120.727 120.300 -0.020 0.000 2.320 34 Y HA 0.644 5.193 4.550 -0.002 0.000 0.334 34 Y C 0.777 176.638 175.900 -0.065 0.000 1.055 34 Y CA -0.050 58.002 58.100 -0.080 0.000 1.143 34 Y CB 1.394 39.800 38.460 -0.091 0.000 1.193 34 Y HN 0.772 nan 8.280 nan 0.000 0.477 35 Y N 0.220 120.573 120.300 0.088 0.000 2.545 35 Y HA 0.816 5.365 4.550 -0.002 0.000 0.348 35 Y C -1.658 174.275 175.900 0.056 0.000 1.002 35 Y CA -1.776 56.342 58.100 0.030 0.000 1.039 35 Y CB 0.894 39.403 38.460 0.082 0.000 1.271 35 Y HN 0.410 nan 8.280 nan 0.000 0.467 36 V N 2.130 122.176 119.914 0.221 0.000 2.769 36 V HA 0.395 4.514 4.120 -0.002 0.000 0.312 36 V C -0.689 175.518 176.094 0.189 0.000 1.061 36 V CA -0.893 61.493 62.300 0.144 0.000 0.931 36 V CB 1.974 33.817 31.823 0.033 0.000 1.010 36 V HN 0.947 nan 8.190 nan 0.000 0.433 37 E N 5.816 126.127 120.200 0.186 0.000 2.316 37 E HA 0.389 4.738 4.350 -0.002 0.000 0.275 37 E C -0.804 175.836 176.600 0.067 0.000 1.029 37 E CA 0.080 56.573 56.400 0.155 0.000 0.871 37 E CB 1.028 30.844 29.700 0.193 0.000 1.022 37 E HN 0.536 nan 8.360 nan 0.000 0.418 38 M N 1.537 121.161 119.600 0.040 0.000 2.464 38 M HA 0.303 4.782 4.480 -0.002 0.000 0.308 38 M C -0.686 175.623 176.300 0.014 0.000 1.127 38 M CA -0.687 54.602 55.300 -0.019 0.000 0.913 38 M CB 2.447 34.996 32.600 -0.085 0.000 1.689 38 M HN 0.249 nan 8.290 nan 0.000 0.445 39 T N 2.478 117.033 114.554 0.002 0.000 2.772 39 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 39 T C -0.483 174.237 174.700 0.034 0.000 0.994 39 T CA -0.520 61.591 62.100 0.018 0.000 0.951 39 T CB 1.056 69.929 68.868 0.009 0.000 0.933 39 T HN 0.384 nan 8.240 nan 0.000 0.447 40 V N 2.751 122.688 119.914 0.038 0.000 2.628 40 V HA 0.906 5.025 4.120 -0.002 0.000 0.306 40 V C 0.775 176.938 176.094 0.115 0.000 1.045 40 V CA -0.132 62.197 62.300 0.048 0.000 0.905 40 V CB 1.198 32.955 31.823 -0.111 0.000 0.997 40 V HN 1.261 nan 8.190 nan 0.000 0.436 41 G N 3.173 112.070 108.800 0.160 0.000 2.782 41 G HA2 0.001 3.960 3.960 -0.002 0.000 0.228 41 G HA3 0.001 3.960 3.960 -0.002 0.000 0.228 41 G C -0.267 174.712 174.900 0.131 0.000 1.372 41 G CA -0.007 45.214 45.100 0.201 0.000 0.862 41 G HN 1.430 nan 8.290 nan 0.000 0.547 42 S N 0.775 116.547 115.700 0.121 0.000 2.677 42 S HA 0.754 5.224 4.470 -0.002 0.000 0.283 42 S C -2.498 172.141 174.600 0.066 0.000 1.159 42 S CA -0.490 57.758 58.200 0.080 0.000 1.001 42 S CB 1.985 65.227 63.200 0.070 0.000 1.032 42 S HN 0.627 nan 8.310 nan 0.000 0.487 43 P HA 0.302 nan 4.420 nan 0.000 0.273 43 P C -2.740 174.590 177.300 0.050 0.000 1.250 43 P CA -1.184 61.940 63.100 0.041 0.000 0.793 43 P CB -0.431 31.284 31.700 0.026 0.000 1.011 44 P HA 0.071 nan 4.420 nan 0.000 0.265 44 P C -0.825 176.502 177.300 0.045 0.000 1.193 44 P CA 0.567 63.694 63.100 0.044 0.000 0.765 44 P CB 0.242 31.959 31.700 0.028 0.000 0.823 45 Q N 1.264 121.100 119.800 0.060 0.000 2.347 45 Q HA 0.327 4.666 4.340 -0.002 0.000 0.265 45 Q C -0.720 175.304 176.000 0.040 0.000 1.024 45 Q CA -0.375 55.462 55.803 0.056 0.000 0.731 45 Q CB 1.519 30.326 28.738 0.115 0.000 1.245 45 Q HN 0.321 nan 8.270 nan 0.000 0.472 46 T N 3.662 118.233 114.554 0.028 0.000 2.799 46 T HA 0.600 4.949 4.350 -0.002 0.000 0.286 46 T C -0.271 174.447 174.700 0.030 0.000 0.973 46 T CA -0.267 61.852 62.100 0.031 0.000 1.035 46 T CB 0.509 69.398 68.868 0.036 0.000 0.932 46 T HN 0.322 nan 8.240 nan 0.000 0.469 47 L N 2.935 124.181 121.223 0.038 0.000 2.327 47 L HA 0.515 4.854 4.340 -0.002 0.000 0.258 47 L C 0.033 176.943 176.870 0.067 0.000 1.024 47 L CA -1.150 53.712 54.840 0.038 0.000 0.825 47 L CB 1.953 44.026 42.059 0.023 0.000 1.386 47 L HN 0.538 nan 8.230 nan 0.000 0.417 48 N N 1.821 120.549 118.700 0.047 0.000 2.422 48 N HA 0.458 5.197 4.740 -0.002 0.000 0.264 48 N C -1.187 174.390 175.510 0.112 0.000 1.063 48 N CA -0.460 52.624 53.050 0.056 0.000 0.959 48 N CB 1.059 39.400 38.487 -0.244 0.000 1.087 48 N HN 0.240 nan 8.380 nan 0.000 0.483 49 I N 3.087 123.761 120.570 0.174 0.000 2.418 49 I HA 0.183 4.352 4.170 -0.002 0.000 0.287 49 I C -0.090 176.059 176.117 0.053 0.000 1.008 49 I CA -0.880 60.497 61.300 0.129 0.000 1.104 49 I CB 1.298 39.372 38.000 0.123 0.000 1.264 49 I HN 0.426 nan 8.210 nan 0.000 0.438 50 L N 7.834 128.949 121.223 -0.179 0.000 2.584 50 L HA 0.039 4.378 4.340 -0.002 0.000 0.272 50 L C -0.092 176.640 176.870 -0.231 0.000 1.195 50 L CA 0.577 55.149 54.840 -0.448 0.000 0.920 50 L CB 0.448 41.818 42.059 -1.149 0.000 1.173 50 L HN 0.341 nan 8.230 nan 0.000 0.489 51 V N 5.447 125.269 119.914 -0.154 0.000 2.389 51 V HA 0.207 4.326 4.120 -0.002 0.000 0.264 51 V C -0.177 175.826 176.094 -0.152 0.000 1.049 51 V CA -0.235 61.976 62.300 -0.149 0.000 0.932 51 V CB 0.830 32.580 31.823 -0.121 0.000 1.011 51 V HN 0.779 nan 8.190 nan 0.000 0.475 52 D N 3.350 123.660 120.400 -0.150 0.000 2.420 52 D HA 0.199 4.838 4.640 -0.002 0.000 0.255 52 D C 1.109 177.369 176.300 -0.066 0.000 1.185 52 D CA -0.212 53.729 54.000 -0.099 0.000 0.904 52 D CB 1.619 42.375 40.800 -0.073 0.000 1.102 52 D HN 0.574 nan 8.370 nan 0.000 0.534 53 T N -0.253 114.259 114.554 -0.069 0.000 3.160 53 T HA 0.139 4.488 4.350 -0.002 0.000 0.257 53 T C 1.449 176.261 174.700 0.187 0.000 1.147 53 T CA 0.331 62.441 62.100 0.018 0.000 1.064 53 T CB 0.159 68.912 68.868 -0.193 0.000 0.949 53 T HN 0.279 nan 8.240 nan 0.000 0.526 54 G N 0.720 109.595 108.800 0.125 0.000 3.233 54 G HA2 0.448 4.407 3.960 -0.002 0.000 0.234 54 G HA3 0.448 4.407 3.960 -0.002 0.000 0.234 54 G C 0.285 175.291 174.900 0.177 0.000 1.137 54 G CA 0.108 45.325 45.100 0.195 0.000 0.763 54 G HN 0.766 nan 8.290 nan 0.000 0.549 55 S N -1.983 113.778 115.700 0.101 0.000 2.705 55 S HA 0.671 5.140 4.470 -0.002 0.000 0.280 55 S C -0.084 174.553 174.600 0.061 0.000 1.174 55 S CA -0.284 57.977 58.200 0.102 0.000 0.823 55 S CB 1.827 65.160 63.200 0.222 0.000 1.162 55 S HN -0.072 nan 8.310 nan 0.000 0.487 56 S N 0.093 115.843 115.700 0.083 0.000 2.960 56 S HA 0.384 4.853 4.470 -0.002 0.000 0.256 56 S C -0.620 174.069 174.600 0.147 0.000 1.017 56 S CA -0.427 57.819 58.200 0.076 0.000 1.144 56 S CB -0.297 62.919 63.200 0.027 0.000 1.109 56 S HN 0.683 nan 8.310 nan 0.000 0.638 57 N N 1.192 120.014 118.700 0.204 0.000 2.399 57 N HA 0.477 5.216 4.740 -0.002 0.000 0.295 57 N C -1.263 174.432 175.510 0.308 0.000 1.048 57 N CA -0.437 52.774 53.050 0.268 0.000 0.886 57 N CB 1.027 39.720 38.487 0.344 0.000 1.185 57 N HN 0.272 nan 8.380 nan 0.000 0.487 58 F N 2.110 122.132 119.950 0.119 0.000 2.404 58 F HA 0.655 5.181 4.527 -0.002 0.000 0.358 58 F C -0.374 175.428 175.800 0.003 0.000 1.120 58 F CA -0.565 57.460 58.000 0.043 0.000 1.144 58 F CB 0.335 39.367 39.000 0.052 0.000 1.133 58 F HN 0.459 nan 8.300 nan 0.000 0.495 59 A N 5.894 128.447 122.820 -0.444 0.000 2.486 59 A HA 0.714 5.033 4.320 -0.002 0.000 0.300 59 A C -1.524 175.702 177.584 -0.596 0.000 1.048 59 A CA -0.523 51.135 52.037 -0.631 0.000 0.696 59 A CB 1.589 20.050 19.000 -0.897 0.000 1.278 59 A HN 1.015 nan 8.150 nan 0.000 0.405 60 V N -0.297 119.309 119.914 -0.513 0.000 2.789 60 V HA 0.912 5.031 4.120 -0.002 0.000 0.311 60 V C 0.446 176.504 176.094 -0.060 0.000 1.073 60 V CA -0.262 61.888 62.300 -0.250 0.000 0.921 60 V CB 1.225 32.848 31.823 -0.333 0.000 1.009 60 V HN 1.792 nan 8.190 nan 0.000 0.426 61 G N 2.037 110.900 108.800 0.106 0.000 2.265 61 G HA2 0.481 4.440 3.960 -0.002 0.000 0.240 61 G HA3 0.481 4.440 3.960 -0.002 0.000 0.240 61 G C 0.553 175.517 174.900 0.107 0.000 1.270 61 G CA 0.261 45.414 45.100 0.090 0.000 0.901 61 G HN 2.005 nan 8.290 nan 0.000 0.507 62 A N 1.487 124.347 122.820 0.066 0.000 2.624 62 A HA 0.787 5.106 4.320 -0.002 0.000 0.287 62 A C 0.649 178.182 177.584 -0.084 0.000 1.087 62 A CA 0.773 52.866 52.037 0.094 0.000 0.964 62 A CB 0.159 19.192 19.000 0.055 0.000 1.231 62 A HN 1.972 nan 8.150 nan 0.000 0.551 63 A N -0.031 122.569 122.820 -0.367 0.000 2.604 63 A HA 0.748 5.067 4.320 -0.002 0.000 0.295 63 A C -3.330 173.694 177.584 -0.933 0.000 1.067 63 A CA -1.330 50.308 52.037 -0.664 0.000 0.683 63 A CB 0.523 19.362 19.000 -0.270 0.000 1.281 63 A HN 0.011 nan 8.150 nan 0.000 0.407 64 P HA 0.264 nan 4.420 nan 0.000 0.266 64 P C -0.787 176.381 177.300 -0.220 0.000 1.193 64 P CA 0.597 63.383 63.100 -0.524 0.000 0.770 64 P CB 0.211 31.746 31.700 -0.275 0.000 0.836 65 H N 2.296 121.223 119.070 -0.238 0.000 3.086 65 H HA 0.181 4.736 4.556 -0.001 0.000 0.353 65 H C -2.181 173.027 175.328 -0.199 0.000 1.134 65 H CA -1.674 54.245 56.048 -0.216 0.000 1.248 65 H CB 1.922 31.544 29.762 -0.233 0.000 1.878 65 H HN 0.140 nan 8.280 nan 0.000 0.527 66 P HA -0.097 nan 4.420 nan 0.000 0.217 66 P C 1.055 178.426 177.300 0.118 0.000 1.151 66 P CA 1.434 64.405 63.100 -0.216 0.000 0.849 66 P CB -0.040 31.375 31.700 -0.475 0.000 0.787 67 F N -1.963 118.096 119.950 0.182 0.000 2.765 67 F HA 0.161 4.687 4.527 -0.002 0.000 0.302 67 F C 0.952 176.544 175.800 -0.346 0.000 1.111 67 F CA -0.586 57.384 58.000 -0.050 0.000 1.359 67 F CB 0.166 39.167 39.000 0.001 0.000 1.097 67 F HN -0.203 nan 8.300 nan 0.000 0.577 68 L N 0.764 121.900 121.223 -0.145 0.000 2.282 68 L HA 0.269 4.608 4.340 -0.002 0.000 0.288 68 L C 1.038 177.782 176.870 -0.209 0.000 1.033 68 L CA -0.684 53.957 54.840 -0.331 0.000 0.807 68 L CB 1.100 42.963 42.059 -0.326 0.000 1.209 68 L HN 0.108 nan 8.230 nan 0.000 0.423 69 H N 3.209 122.236 119.070 -0.073 0.000 2.436 69 H HA 0.084 4.639 4.556 -0.001 0.000 0.294 69 H C 0.430 175.740 175.328 -0.030 0.000 1.048 69 H CA 0.633 56.656 56.048 -0.043 0.000 1.353 69 H CB 0.298 30.021 29.762 -0.064 0.000 1.414 69 H HN 0.555 nan 8.280 nan 0.000 0.536 70 R N -0.749 119.784 120.500 0.054 0.000 2.766 70 R HA 0.390 4.729 4.340 -0.002 0.000 0.270 70 R C -1.667 174.657 176.300 0.039 0.000 1.035 70 R CA -0.952 55.139 56.100 -0.015 0.000 0.911 70 R CB 1.769 32.023 30.300 -0.077 0.000 1.243 70 R HN 0.071 nan 8.270 nan 0.000 0.460 71 Y N -2.460 117.817 120.300 -0.039 0.000 2.638 71 Y HA 0.508 5.057 4.550 -0.002 0.000 0.335 71 Y C -1.511 174.419 175.900 0.049 0.000 1.155 71 Y CA -1.662 56.421 58.100 -0.029 0.000 1.046 71 Y CB 0.660 39.083 38.460 -0.062 0.000 1.303 71 Y HN 0.573 nan 8.280 nan 0.000 0.460 72 Y N 2.748 123.087 120.300 0.065 0.000 2.465 72 Y HA 0.309 4.858 4.550 -0.002 0.000 0.331 72 Y C -0.467 175.450 175.900 0.028 0.000 1.102 72 Y CA -0.660 57.431 58.100 -0.016 0.000 1.358 72 Y CB 0.917 39.347 38.460 -0.050 0.000 1.213 72 Y HN 0.704 nan 8.280 nan 0.000 0.525 73 Q N 7.194 126.879 119.800 -0.193 0.000 2.506 73 Q HA 0.281 4.620 4.340 -0.002 0.000 0.242 73 Q C 0.905 176.603 176.000 -0.504 0.000 1.060 73 Q CA -0.433 55.212 55.803 -0.263 0.000 0.826 73 Q CB 1.028 29.677 28.738 -0.148 0.000 1.169 73 Q HN 0.805 nan 8.270 nan 0.000 0.521 74 R N 1.156 121.172 120.500 -0.806 0.000 2.105 74 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 74 R C 2.249 178.308 176.300 -0.402 0.000 1.135 74 R CA 1.663 57.200 56.100 -0.938 0.000 0.967 74 R CB 0.101 29.688 30.300 -1.188 0.000 0.861 74 R HN 0.601 nan 8.270 nan 0.000 0.442 75 Q N 1.143 120.794 119.800 -0.249 0.000 2.170 75 Q HA -0.160 4.179 4.340 -0.002 0.000 0.203 75 Q C 1.744 177.706 176.000 -0.063 0.000 0.976 75 Q CA 1.525 57.267 55.803 -0.102 0.000 0.858 75 Q CB -0.287 28.410 28.738 -0.068 0.000 0.907 75 Q HN 0.434 nan 8.270 nan 0.000 0.433 76 L N 1.215 122.386 121.223 -0.086 0.000 2.552 76 L HA 0.121 4.460 4.340 -0.002 0.000 0.227 76 L C 1.207 178.074 176.870 -0.006 0.000 1.146 76 L CA 0.169 54.984 54.840 -0.041 0.000 0.858 76 L CB -0.002 42.028 42.059 -0.047 0.000 0.969 76 L HN 0.035 nan 8.230 nan 0.000 0.451 77 S N -0.343 115.354 115.700 -0.004 0.000 2.410 77 S HA 0.154 4.623 4.470 -0.002 0.000 0.304 77 S C 1.272 175.939 174.600 0.113 0.000 1.095 77 S CA -0.391 57.856 58.200 0.079 0.000 1.089 77 S CB 1.128 64.419 63.200 0.153 0.000 0.968 77 S HN 0.327 nan 8.310 nan 0.000 0.480 78 S N 3.216 118.971 115.700 0.091 0.000 2.447 78 S HA -0.107 4.362 4.470 -0.002 0.000 0.233 78 S C 1.527 176.186 174.600 0.098 0.000 1.006 78 S CA 1.288 59.537 58.200 0.081 0.000 0.957 78 S CB -0.772 62.462 63.200 0.056 0.000 0.773 78 S HN 0.847 nan 8.310 nan 0.000 0.507 79 T N -2.646 111.983 114.554 0.124 0.000 3.086 79 T HA 0.216 4.566 4.350 -0.002 0.000 0.250 79 T C 0.280 175.070 174.700 0.150 0.000 1.074 79 T CA -0.547 61.622 62.100 0.115 0.000 0.988 79 T CB -0.683 68.247 68.868 0.104 0.000 0.988 79 T HN 0.419 nan 8.240 nan 0.000 0.530 80 Y N 3.256 123.607 120.300 0.084 0.000 2.526 80 Y HA 0.378 4.927 4.550 -0.002 0.000 0.330 80 Y C 0.137 176.077 175.900 0.067 0.000 1.156 80 Y CA -0.973 57.186 58.100 0.099 0.000 1.419 80 Y CB 0.380 38.892 38.460 0.087 0.000 1.250 80 Y HN 0.043 nan 8.280 nan 0.000 0.540 81 R N 5.078 125.147 120.500 -0.718 0.000 2.388 81 R HA 0.152 4.491 4.340 -0.002 0.000 0.314 81 R C -1.283 174.519 176.300 -0.830 0.000 0.959 81 R CA -0.958 54.802 56.100 -0.567 0.000 0.851 81 R CB 0.939 31.090 30.300 -0.248 0.000 1.168 81 R HN 0.653 nan 8.270 nan 0.000 0.472 82 D N 3.513 123.552 120.400 -0.602 0.000 2.371 82 D HA 0.004 4.644 4.640 -0.002 0.000 0.256 82 D C 0.826 177.049 176.300 -0.127 0.000 1.193 82 D CA 0.119 53.956 54.000 -0.271 0.000 0.881 82 D CB 1.136 41.950 40.800 0.022 0.000 1.143 82 D HN 0.511 nan 8.370 nan 0.000 0.473 83 L N 3.569 124.758 121.223 -0.056 0.000 2.552 83 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 83 L C 1.258 178.138 176.870 0.016 0.000 1.146 83 L CA 0.060 54.893 54.840 -0.012 0.000 0.858 83 L CB -0.140 41.929 42.059 0.017 0.000 0.969 83 L HN 0.508 nan 8.230 nan 0.000 0.451 84 R N 0.164 120.684 120.500 0.033 0.000 3.627 84 R HA -0.213 4.126 4.340 -0.002 0.000 0.281 84 R C 0.050 176.375 176.300 0.042 0.000 1.140 84 R CA 0.854 56.978 56.100 0.041 0.000 0.761 84 R CB -1.391 28.924 30.300 0.025 0.000 1.181 84 R HN 0.249 nan 8.270 nan 0.000 0.472 85 K N -0.443 119.990 120.400 0.054 0.000 2.422 85 K HA 0.554 4.873 4.320 -0.002 0.000 0.251 85 K C 0.123 176.768 176.600 0.074 0.000 0.933 85 K CA -0.199 56.120 56.287 0.053 0.000 0.798 85 K CB 1.709 34.238 32.500 0.047 0.000 1.238 85 K HN 0.123 nan 8.250 nan 0.000 0.428 86 G N 1.025 109.865 108.800 0.067 0.000 2.528 86 G HA2 0.523 4.482 3.960 -0.002 0.000 0.289 86 G HA3 0.523 4.482 3.960 -0.002 0.000 0.289 86 G C -1.317 173.638 174.900 0.092 0.000 1.192 86 G CA -0.521 44.631 45.100 0.087 0.000 0.921 86 G HN 0.429 nan 8.290 nan 0.000 0.512 87 V N 0.146 120.133 119.914 0.121 0.000 2.932 87 V HA 0.698 4.817 4.120 -0.002 0.000 0.307 87 V C -2.090 174.023 176.094 0.031 0.000 1.147 87 V CA -0.929 61.421 62.300 0.083 0.000 0.951 87 V CB 1.949 33.849 31.823 0.129 0.000 1.031 87 V HN 0.817 nan 8.190 nan 0.000 0.426 88 Y N 4.930 125.071 120.300 -0.265 0.000 2.373 88 Y HA 0.767 5.316 4.550 -0.002 0.000 0.336 88 Y C -1.153 174.355 175.900 -0.654 0.000 0.979 88 Y CA -0.628 57.221 58.100 -0.419 0.000 1.080 88 Y CB 2.215 40.526 38.460 -0.247 0.000 1.190 88 Y HN 0.455 nan 8.280 nan 0.000 0.446 89 V N 8.809 127.764 119.914 -1.598 0.000 2.380 89 V HA 0.457 4.576 4.120 -0.002 0.000 0.286 89 V C -2.582 172.605 176.094 -1.513 0.000 1.015 89 V CA -1.539 59.882 62.300 -1.465 0.000 0.834 89 V CB 1.367 32.204 31.823 -1.644 0.000 1.009 89 V HN 0.631 nan 8.190 nan 0.000 0.428 90 P HA 0.639 nan 4.420 nan 0.000 0.299 90 P C -1.716 175.149 177.300 -0.725 0.000 1.323 90 P CA -0.569 62.084 63.100 -0.746 0.000 0.896 90 P CB 1.627 33.177 31.700 -0.249 0.000 1.081 91 Y N -1.017 119.227 120.300 -0.094 0.000 2.662 91 Y HA 0.343 4.892 4.550 -0.002 0.000 0.335 91 Y C 2.183 178.092 175.900 0.016 0.000 1.066 91 Y CA -0.625 57.469 58.100 -0.011 0.000 1.116 91 Y CB 0.213 38.693 38.460 0.032 0.000 1.308 91 Y HN 0.160 nan 8.280 nan 0.000 0.502 92 T N -0.491 114.191 114.554 0.215 0.000 2.665 92 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 92 T C 1.385 176.160 174.700 0.125 0.000 1.035 92 T CA 1.874 64.050 62.100 0.127 0.000 1.151 92 T CB -0.106 68.815 68.868 0.089 0.000 0.862 92 T HN 0.549 nan 8.240 nan 0.000 0.438 93 Q N -0.072 119.819 119.800 0.151 0.000 2.408 93 Q HA 0.318 4.658 4.340 -0.002 0.000 0.205 93 Q C 0.892 176.992 176.000 0.168 0.000 0.919 93 Q CA 0.224 56.104 55.803 0.129 0.000 0.932 93 Q CB 0.904 29.698 28.738 0.094 0.000 1.058 93 Q HN 0.549 nan 8.270 nan 0.000 0.517 94 G N -0.459 108.480 108.800 0.231 0.000 2.356 94 G HA2 0.576 4.535 3.960 -0.002 0.000 0.294 94 G HA3 0.576 4.535 3.960 -0.002 0.000 0.294 94 G C -2.000 173.045 174.900 0.243 0.000 1.423 94 G CA -0.072 45.185 45.100 0.261 0.000 0.806 94 G HN 0.134 nan 8.290 nan 0.000 0.527 95 A N -0.386 122.508 122.820 0.124 0.000 2.608 95 A HA 0.912 5.231 4.320 -0.002 0.000 0.292 95 A C -1.606 175.821 177.584 -0.262 0.000 1.066 95 A CA -0.358 51.526 52.037 -0.256 0.000 0.676 95 A CB 1.126 19.913 19.000 -0.354 0.000 1.277 95 A HN 2.057 nan 8.150 nan 0.000 0.413 96 W N -0.393 120.537 121.300 -0.617 0.000 3.083 96 W HA 0.827 5.486 4.660 -0.001 0.000 0.333 96 W C -0.692 175.581 176.519 -0.410 0.000 1.217 96 W CA -0.657 56.389 57.345 -0.499 0.000 1.170 96 W CB 1.482 30.515 29.460 -0.712 0.000 1.437 96 W HN 1.460 nan 8.180 nan 0.000 0.557 97 A N 1.146 124.115 122.820 0.249 0.000 2.401 97 A HA 1.005 5.324 4.320 -0.002 0.000 0.310 97 A C -0.393 177.421 177.584 0.383 0.000 1.075 97 A CA -0.063 52.142 52.037 0.280 0.000 0.746 97 A CB 1.703 20.870 19.000 0.279 0.000 1.277 97 A HN 1.467 nan 8.150 nan 0.000 0.425 98 G N -0.249 108.764 108.800 0.355 0.000 2.561 98 G HA2 0.525 4.484 3.960 -0.002 0.000 0.310 98 G HA3 0.525 4.484 3.960 -0.002 0.000 0.310 98 G C -1.694 173.331 174.900 0.209 0.000 1.292 98 G CA -0.334 44.920 45.100 0.256 0.000 0.811 98 G HN 0.855 nan 8.290 nan 0.000 0.482 99 E N -0.410 119.892 120.200 0.170 0.000 2.199 99 E HA 0.648 4.997 4.350 -0.002 0.000 0.269 99 E C -0.607 176.107 176.600 0.189 0.000 0.899 99 E CA -0.626 55.870 56.400 0.160 0.000 0.772 99 E CB 1.509 31.294 29.700 0.141 0.000 1.155 99 E HN 0.430 nan 8.360 nan 0.000 0.408 100 L N 3.348 124.675 121.223 0.172 0.000 2.371 100 L HA 0.739 5.078 4.340 -0.002 0.000 0.272 100 L C 0.737 177.716 176.870 0.181 0.000 1.124 100 L CA 0.033 54.975 54.840 0.170 0.000 0.816 100 L CB 1.183 43.319 42.059 0.127 0.000 1.129 100 L HN 0.735 nan 8.230 nan 0.000 0.448 101 G N 0.574 109.495 108.800 0.201 0.000 2.682 101 G HA2 0.635 4.594 3.960 -0.002 0.000 0.303 101 G HA3 0.635 4.594 3.960 -0.002 0.000 0.303 101 G C -1.219 173.732 174.900 0.085 0.000 1.341 101 G CA -0.148 44.994 45.100 0.071 0.000 0.784 101 G HN 0.539 nan 8.290 nan 0.000 0.497 102 T N -2.078 112.451 114.554 -0.041 0.000 2.916 102 T HA 0.757 5.106 4.350 -0.002 0.000 0.292 102 T C -1.542 173.236 174.700 0.130 0.000 1.055 102 T CA -0.641 61.505 62.100 0.076 0.000 1.009 102 T CB 2.850 71.737 68.868 0.032 0.000 1.118 102 T HN 0.618 nan 8.240 nan 0.000 0.497 103 D N -0.113 120.410 120.400 0.206 0.000 2.671 103 D HA 0.332 4.971 4.640 -0.002 0.000 0.273 103 D C -0.880 175.529 176.300 0.182 0.000 1.264 103 D CA -0.673 53.472 54.000 0.241 0.000 0.788 103 D CB 1.785 42.829 40.800 0.407 0.000 1.324 103 D HN 0.702 nan 8.370 nan 0.000 0.424 104 L N 0.817 122.132 121.223 0.154 0.000 2.416 104 L HA 0.480 4.820 4.340 -0.002 0.000 0.272 104 L C -0.168 176.779 176.870 0.128 0.000 1.161 104 L CA -0.434 54.475 54.840 0.115 0.000 0.845 104 L CB 0.841 42.952 42.059 0.087 0.000 1.119 104 L HN 0.080 nan 8.230 nan 0.000 0.464 105 V N 1.898 121.885 119.914 0.121 0.000 2.686 105 V HA 0.507 4.626 4.120 -0.002 0.000 0.306 105 V C -0.429 175.723 176.094 0.097 0.000 1.065 105 V CA -0.468 61.904 62.300 0.121 0.000 0.894 105 V CB 2.014 33.943 31.823 0.178 0.000 1.004 105 V HN 0.852 nan 8.190 nan 0.000 0.424 106 S N 4.397 120.124 115.700 0.046 0.000 2.570 106 S HA 0.742 5.211 4.470 -0.002 0.000 0.286 106 S C -0.716 173.875 174.600 -0.015 0.000 1.099 106 S CA -0.632 57.584 58.200 0.028 0.000 0.913 106 S CB 2.135 65.342 63.200 0.012 0.000 1.085 106 S HN 0.570 nan 8.310 nan 0.000 0.480 107 I N 3.257 123.819 120.570 -0.013 0.000 2.371 107 I HA 0.276 4.445 4.170 -0.002 0.000 0.282 107 I C -1.673 174.418 176.117 -0.044 0.000 1.031 107 I CA -2.324 58.956 61.300 -0.033 0.000 1.180 107 I CB 1.751 39.736 38.000 -0.026 0.000 1.336 107 I HN 0.428 nan 8.210 nan 0.000 0.467 108 P HA -0.179 nan 4.420 nan 0.000 0.218 108 P C 0.748 177.822 177.300 -0.377 0.000 1.148 108 P CA 1.594 64.539 63.100 -0.257 0.000 0.822 108 P CB 0.120 31.608 31.700 -0.353 0.000 0.784 109 H N -1.312 117.781 119.070 0.037 0.000 2.488 109 H HA 0.438 4.993 4.556 -0.002 0.000 0.294 109 H C 1.242 176.606 175.328 0.061 0.000 1.088 109 H CA 0.145 56.221 56.048 0.047 0.000 1.086 109 H CB 0.394 30.183 29.762 0.044 0.000 1.569 109 H HN 0.150 nan 8.280 nan 0.000 0.548 110 G N 1.326 110.188 108.800 0.103 0.000 3.234 110 G HA2 0.282 4.242 3.960 -0.002 0.000 0.159 110 G HA3 0.282 4.242 3.960 -0.002 0.000 0.159 110 G C -2.386 172.579 174.900 0.109 0.000 1.175 110 G CA -1.086 44.084 45.100 0.117 0.000 0.900 110 G HN -0.064 nan 8.290 nan 0.000 0.621 111 P HA 0.117 nan 4.420 nan 0.000 0.271 111 P C -0.826 176.502 177.300 0.046 0.000 1.218 111 P CA -0.292 62.864 63.100 0.093 0.000 0.780 111 P CB 0.904 32.652 31.700 0.079 0.000 0.901 112 N N 2.241 120.961 118.700 0.034 0.000 2.971 112 N HA 0.213 4.952 4.740 -0.002 0.000 0.294 112 N C -0.590 174.925 175.510 0.008 0.000 1.210 112 N CA -0.123 52.935 53.050 0.013 0.000 1.157 112 N CB -1.004 37.486 38.487 0.005 0.000 1.450 112 N HN 0.229 nan 8.380 nan 0.000 0.527 113 V N -1.490 118.427 119.914 0.004 0.000 3.216 113 V HA 0.709 4.828 4.120 -0.002 0.000 0.302 113 V C -0.358 175.732 176.094 -0.007 0.000 1.286 113 V CA -0.838 61.456 62.300 -0.009 0.000 1.048 113 V CB 1.876 33.679 31.823 -0.033 0.000 1.081 113 V HN 0.109 nan 8.190 nan 0.000 0.442 114 T N 2.140 116.685 114.554 -0.014 0.000 2.881 114 T HA 0.762 5.111 4.350 -0.002 0.000 0.290 114 T C -0.469 174.217 174.700 -0.023 0.000 1.000 114 T CA -0.262 61.838 62.100 -0.001 0.000 0.978 114 T CB 1.444 70.318 68.868 0.010 0.000 0.997 114 T HN 1.641 nan 8.240 nan 0.000 0.443 115 V N 1.292 121.193 119.914 -0.022 0.000 2.960 115 V HA 0.754 4.873 4.120 -0.002 0.000 0.315 115 V C -0.328 175.759 176.094 -0.011 0.000 1.087 115 V CA -1.566 60.695 62.300 -0.065 0.000 0.982 115 V CB 1.937 33.644 31.823 -0.194 0.000 1.039 115 V HN 0.840 nan 8.190 nan 0.000 0.437 116 R N 1.958 122.445 120.500 -0.021 0.000 2.202 116 R HA 0.767 5.107 4.340 -0.002 0.000 0.334 116 R C -0.297 176.016 176.300 0.021 0.000 1.036 116 R CA 0.274 56.387 56.100 0.022 0.000 0.878 116 R CB 0.759 31.069 30.300 0.017 0.000 1.067 116 R HN 1.231 nan 8.270 nan 0.000 0.457 117 A N 4.225 127.104 122.820 0.099 0.000 2.380 117 A HA 0.421 4.740 4.320 -0.002 0.000 0.315 117 A C -0.903 176.809 177.584 0.215 0.000 1.101 117 A CA -1.066 51.060 52.037 0.148 0.000 0.771 117 A CB 1.172 20.343 19.000 0.284 0.000 1.287 117 A HN 0.790 nan 8.150 nan 0.000 0.436 118 N N 0.630 119.456 118.700 0.210 0.000 2.458 118 N HA 0.248 4.987 4.740 -0.002 0.000 0.258 118 N C -0.897 174.809 175.510 0.326 0.000 1.219 118 N CA 0.587 53.770 53.050 0.221 0.000 0.902 118 N CB 1.092 39.689 38.487 0.183 0.000 1.076 118 N HN 0.661 nan 8.380 nan 0.000 0.455 119 I N 0.589 121.305 120.570 0.243 0.000 2.534 119 I HA 0.411 4.580 4.170 -0.002 0.000 0.288 119 I C -1.004 175.158 176.117 0.076 0.000 1.077 119 I CA -0.804 60.557 61.300 0.102 0.000 1.051 119 I CB 1.460 39.481 38.000 0.035 0.000 1.234 119 I HN 0.460 nan 8.210 nan 0.000 0.425 120 A N 6.292 129.083 122.820 -0.048 0.000 2.276 120 A HA 0.785 5.104 4.320 -0.002 0.000 0.300 120 A C -0.075 177.441 177.584 -0.113 0.000 1.235 120 A CA -0.350 51.690 52.037 0.006 0.000 0.867 120 A CB 0.726 19.775 19.000 0.081 0.000 1.137 120 A HN 0.877 nan 8.150 nan 0.000 0.527 121 A N 3.842 126.684 122.820 0.036 0.000 2.316 121 A HA 0.552 4.871 4.320 -0.002 0.000 0.311 121 A C -0.006 177.569 177.584 -0.014 0.000 1.339 121 A CA -0.332 51.728 52.037 0.038 0.000 0.960 121 A CB -0.418 18.629 19.000 0.078 0.000 1.152 121 A HN 0.763 nan 8.150 nan 0.000 0.547 122 I N 3.509 124.015 120.570 -0.107 0.000 2.436 122 I HA 0.070 4.239 4.170 -0.002 0.000 0.289 122 I C 1.565 177.708 176.117 0.045 0.000 1.083 122 I CA 0.288 61.541 61.300 -0.077 0.000 1.372 122 I CB 1.075 38.950 38.000 -0.208 0.000 1.408 122 I HN 0.840 nan 8.210 nan 0.000 0.516 123 T N 0.755 115.358 114.554 0.082 0.000 2.990 123 T HA 0.243 4.592 4.350 -0.002 0.000 0.249 123 T C 0.466 175.220 174.700 0.089 0.000 1.039 123 T CA -0.029 62.106 62.100 0.058 0.000 1.036 123 T CB 0.381 69.276 68.868 0.045 0.000 0.994 123 T HN 0.425 nan 8.240 nan 0.000 0.489 124 E N 0.877 121.161 120.200 0.141 0.000 2.366 124 E HA 0.647 4.997 4.350 -0.002 0.000 0.278 124 E C -1.474 175.241 176.600 0.192 0.000 0.923 124 E CA -0.451 56.043 56.400 0.157 0.000 0.761 124 E CB 2.412 32.188 29.700 0.126 0.000 1.231 124 E HN 0.361 nan 8.360 nan 0.000 0.443 125 S N 1.427 117.251 115.700 0.207 0.000 2.550 125 S HA 0.666 5.135 4.470 -0.002 0.000 0.270 125 S C -1.633 173.083 174.600 0.193 0.000 1.145 125 S CA -1.070 57.241 58.200 0.185 0.000 0.852 125 S CB 1.722 65.009 63.200 0.144 0.000 1.119 125 S HN 0.339 nan 8.310 nan 0.000 0.465 126 D N 0.635 121.137 120.400 0.169 0.000 2.505 126 D HA 0.429 5.068 4.640 -0.002 0.000 0.250 126 D C -0.556 175.867 176.300 0.205 0.000 1.164 126 D CA -0.382 53.719 54.000 0.169 0.000 0.870 126 D CB 0.597 41.474 40.800 0.130 0.000 1.160 126 D HN 0.697 nan 8.370 nan 0.000 0.549 127 K N 2.204 122.737 120.400 0.222 0.000 3.069 127 K HA -0.256 4.063 4.320 -0.002 0.000 0.267 127 K C 0.147 176.894 176.600 0.245 0.000 1.082 127 K CA 0.472 56.893 56.287 0.223 0.000 0.782 127 K CB -1.392 31.213 32.500 0.176 0.000 1.230 127 K HN 0.447 nan 8.250 nan 0.000 0.488 128 F N 0.279 120.262 119.950 0.055 0.000 2.298 128 F HA 0.243 4.769 4.527 -0.002 0.000 0.282 128 F C 0.801 176.555 175.800 -0.078 0.000 1.045 128 F CA 0.196 58.175 58.000 -0.034 0.000 1.280 128 F CB 0.263 39.152 39.000 -0.185 0.000 1.114 128 F HN -0.043 nan 8.300 nan 0.000 0.546 129 F N 1.638 121.590 119.950 0.003 0.000 2.459 129 F HA 0.242 4.769 4.527 -0.001 0.000 0.346 129 F C 0.079 175.748 175.800 -0.219 0.000 1.128 129 F CA -0.161 57.643 58.000 -0.326 0.000 1.268 129 F CB 0.235 39.014 39.000 -0.369 0.000 1.161 129 F HN -0.273 nan 8.300 nan 0.000 0.583 130 I N 2.312 122.661 120.570 -0.368 0.000 2.339 130 I HA 0.108 4.277 4.170 -0.002 0.000 0.290 130 I C 0.105 175.890 176.117 -0.554 0.000 0.994 130 I CA -0.544 60.534 61.300 -0.370 0.000 1.191 130 I CB 1.127 38.912 38.000 -0.359 0.000 1.343 130 I HN 0.591 nan 8.210 nan 0.000 0.458 131 N N 5.300 123.416 118.700 -0.973 0.000 2.374 131 N HA -0.036 4.703 4.740 -0.002 0.000 0.269 131 N C 1.049 176.237 175.510 -0.536 0.000 1.310 131 N CA 1.063 53.424 53.050 -1.149 0.000 0.877 131 N CB 0.346 37.889 38.487 -1.574 0.000 1.096 131 N HN 1.024 nan 8.380 nan 0.000 0.484 132 G N 1.876 110.447 108.800 -0.382 0.000 2.157 132 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.248 132 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.248 132 G C 0.869 175.666 174.900 -0.172 0.000 0.979 132 G CA 0.510 45.492 45.100 -0.196 0.000 0.650 132 G HN 0.766 nan 8.290 nan 0.000 0.529 133 S N -0.102 115.404 115.700 -0.324 0.000 2.428 133 S HA 0.027 4.496 4.470 -0.002 0.000 0.230 133 S C 1.456 175.942 174.600 -0.190 0.000 1.014 133 S CA 1.360 59.380 58.200 -0.300 0.000 0.957 133 S CB -0.160 62.599 63.200 -0.736 0.000 0.784 133 S HN 1.551 nan 8.310 nan 0.000 0.499 134 N N 0.282 118.825 118.700 -0.262 0.000 2.965 134 N HA -0.121 4.618 4.740 -0.002 0.000 0.232 134 N C -0.343 174.893 175.510 -0.457 0.000 0.913 134 N CA 1.506 54.436 53.050 -0.200 0.000 0.981 134 N CB -1.876 36.578 38.487 -0.056 0.000 1.077 134 N HN 0.892 nan 8.380 nan 0.000 0.589 135 W N -0.078 120.952 121.300 -0.449 0.000 2.512 135 W HA 0.681 5.340 4.660 -0.001 0.000 0.335 135 W C 0.129 176.538 176.519 -0.184 0.000 1.088 135 W CA -0.546 56.564 57.345 -0.392 0.000 1.236 135 W CB 0.504 29.803 29.460 -0.269 0.000 1.307 135 W HN -0.013 nan 8.180 nan 0.000 0.567 136 E N 1.376 121.709 120.200 0.222 0.000 2.630 136 E HA 0.358 4.707 4.350 -0.002 0.000 0.218 136 E C 0.495 177.284 176.600 0.314 0.000 0.977 136 E CA -0.045 56.393 56.400 0.063 0.000 1.038 136 E CB 1.405 31.069 29.700 -0.061 0.000 1.051 136 E HN 0.669 nan 8.360 nan 0.000 0.487 137 G N 0.249 109.349 108.800 0.499 0.000 2.548 137 G HA2 0.558 4.517 3.960 -0.002 0.000 0.301 137 G HA3 0.558 4.517 3.960 -0.002 0.000 0.301 137 G C -1.880 173.150 174.900 0.216 0.000 1.349 137 G CA -0.716 44.586 45.100 0.335 0.000 0.792 137 G HN 0.058 nan 8.290 nan 0.000 0.481 138 I N -0.479 120.151 120.570 0.100 0.000 2.686 138 I HA 0.692 4.861 4.170 -0.002 0.000 0.295 138 I C -1.637 174.568 176.117 0.147 0.000 1.114 138 I CA -1.246 60.079 61.300 0.041 0.000 1.038 138 I CB 2.150 40.241 38.000 0.150 0.000 1.238 138 I HN 0.500 nan 8.210 nan 0.000 0.420 139 L N 7.717 128.982 121.223 0.070 0.000 2.301 139 L HA 0.647 4.986 4.340 -0.002 0.000 0.278 139 L C -0.059 176.815 176.870 0.006 0.000 1.022 139 L CA -0.038 54.836 54.840 0.056 0.000 0.854 139 L CB 0.963 42.923 42.059 -0.166 0.000 1.226 139 L HN 0.633 nan 8.230 nan 0.000 0.429 140 G N 5.093 113.954 108.800 0.102 0.000 2.372 140 G HA2 0.371 4.330 3.960 -0.002 0.000 0.286 140 G HA3 0.371 4.330 3.960 -0.002 0.000 0.286 140 G C 0.425 175.347 174.900 0.037 0.000 1.153 140 G CA -0.361 44.788 45.100 0.082 0.000 0.985 140 G HN 0.737 nan 8.290 nan 0.000 0.429 141 L N 1.989 123.191 121.223 -0.035 0.000 2.607 141 L HA 0.264 4.603 4.340 -0.002 0.000 0.228 141 L C 1.891 178.763 176.870 0.005 0.000 1.123 141 L CA -0.115 54.672 54.840 -0.089 0.000 0.890 141 L CB 0.004 41.824 42.059 -0.399 0.000 1.103 141 L HN 0.581 nan 8.230 nan 0.000 0.468 142 A N -0.881 121.914 122.820 -0.043 0.000 2.250 142 A HA 0.406 4.725 4.320 -0.002 0.000 0.283 142 A C -0.633 176.745 177.584 -0.342 0.000 1.206 142 A CA -0.152 51.680 52.037 -0.340 0.000 0.840 142 A CB 0.064 18.922 19.000 -0.235 0.000 1.220 142 A HN 0.086 nan 8.150 nan 0.000 0.505 143 Y N -1.741 118.444 120.300 -0.191 0.000 2.334 143 Y HA 0.419 4.968 4.550 -0.001 0.000 0.325 143 Y C 1.680 177.565 175.900 -0.024 0.000 1.308 143 Y CA 0.242 58.300 58.100 -0.071 0.000 1.389 143 Y CB 0.866 39.285 38.460 -0.068 0.000 1.328 143 Y HN 0.655 nan 8.280 nan 0.000 0.532 144 A N 0.261 123.203 122.820 0.203 0.000 2.019 144 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 144 A C 1.975 179.616 177.584 0.094 0.000 1.164 144 A CA 1.811 53.921 52.037 0.122 0.000 0.644 144 A CB -0.785 18.281 19.000 0.110 0.000 0.805 144 A HN 0.958 nan 8.150 nan 0.000 0.449 145 E N 0.180 120.448 120.200 0.113 0.000 2.130 145 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 145 E C 1.565 178.219 176.600 0.090 0.000 0.998 145 E CA 1.654 58.114 56.400 0.099 0.000 0.806 145 E CB -0.258 29.522 29.700 0.133 0.000 0.738 145 E HN 0.844 nan 8.360 nan 0.000 0.459 146 I N -2.560 118.037 120.570 0.044 0.000 3.904 146 I HA 0.387 4.556 4.170 -0.002 0.000 0.333 146 I C 0.516 176.620 176.117 -0.023 0.000 1.361 146 I CA -0.541 60.737 61.300 -0.037 0.000 1.116 146 I CB 0.351 38.173 38.000 -0.297 0.000 1.028 146 I HN -0.095 nan 8.210 nan 0.000 0.398 147 A N 2.157 124.989 122.820 0.020 0.000 2.445 147 A HA 0.494 4.813 4.320 -0.002 0.000 0.242 147 A C 0.189 177.783 177.584 0.017 0.000 1.075 147 A CA -0.187 51.873 52.037 0.037 0.000 0.777 147 A CB 0.341 19.381 19.000 0.068 0.000 1.013 147 A HN 0.404 nan 8.150 nan 0.000 0.493 148 R N 1.742 122.244 120.500 0.003 0.000 2.604 148 R HA 0.352 4.691 4.340 -0.002 0.000 0.287 148 R C -2.264 174.045 176.300 0.016 0.000 0.970 148 R CA -1.999 54.084 56.100 -0.028 0.000 0.946 148 R CB 0.784 31.006 30.300 -0.131 0.000 1.127 148 R HN 0.414 nan 8.270 nan 0.000 0.473 149 P HA -0.097 nan 4.420 nan 0.000 0.221 149 P C -0.565 176.739 177.300 0.006 0.000 1.150 149 P CA 1.224 64.325 63.100 0.002 0.000 0.800 149 P CB 0.318 32.028 31.700 0.016 0.000 0.787 150 D N -3.596 116.816 120.400 0.019 0.000 2.779 150 D HA 0.038 4.677 4.640 -0.002 0.000 0.331 150 D C -0.230 176.090 176.300 0.034 0.000 1.331 150 D CA -0.639 53.374 54.000 0.023 0.000 0.866 150 D CB -0.466 40.345 40.800 0.019 0.000 1.409 150 D HN -0.242 nan 8.370 nan 0.000 0.486 151 D N -0.783 119.638 120.400 0.035 0.000 2.378 151 D HA -0.106 4.533 4.640 -0.002 0.000 0.227 151 D C 1.165 177.491 176.300 0.043 0.000 1.012 151 D CA 1.039 55.064 54.000 0.043 0.000 0.905 151 D CB -0.411 40.413 40.800 0.040 0.000 0.895 151 D HN 0.295 nan 8.370 nan 0.000 0.532 152 S N -0.669 115.053 115.700 0.037 0.000 2.562 152 S HA 0.017 4.486 4.470 -0.002 0.000 0.221 152 S C 0.814 175.441 174.600 0.046 0.000 0.975 152 S CA -0.630 57.592 58.200 0.037 0.000 0.918 152 S CB -0.468 62.748 63.200 0.028 0.000 0.772 152 S HN 0.204 nan 8.310 nan 0.000 0.531 153 L N 3.220 124.477 121.223 0.056 0.000 2.334 153 L HA 0.387 4.726 4.340 -0.002 0.000 0.286 153 L C 0.171 177.091 176.870 0.084 0.000 1.108 153 L CA -0.212 54.672 54.840 0.072 0.000 0.875 153 L CB 0.173 42.282 42.059 0.085 0.000 1.246 153 L HN 0.261 nan 8.230 nan 0.000 0.439 154 E N 6.337 126.582 120.200 0.074 0.000 2.585 154 E HA 0.038 4.388 4.350 -0.002 0.000 0.252 154 E C -2.110 174.551 176.600 0.102 0.000 0.981 154 E CA -1.267 55.177 56.400 0.074 0.000 0.943 154 E CB 0.526 30.254 29.700 0.046 0.000 0.923 154 E HN 0.431 nan 8.360 nan 0.000 0.486 155 P HA -0.048 nan 4.420 nan 0.000 0.272 155 P C 0.007 177.397 177.300 0.151 0.000 1.240 155 P CA -0.167 63.028 63.100 0.158 0.000 0.791 155 P CB 0.376 32.162 31.700 0.144 0.000 0.978 156 F N 1.153 121.134 119.950 0.052 0.000 2.091 156 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 156 F C 1.954 177.729 175.800 -0.042 0.000 1.103 156 F CA 1.589 59.564 58.000 -0.042 0.000 1.228 156 F CB -0.613 38.274 39.000 -0.188 0.000 0.984 156 F HN 0.199 nan 8.300 nan 0.000 0.477 157 F N 1.109 121.034 119.950 -0.041 0.000 2.259 157 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 157 F C 1.959 177.676 175.800 -0.139 0.000 1.088 157 F CA 1.845 59.778 58.000 -0.112 0.000 1.358 157 F CB -0.551 38.462 39.000 0.021 0.000 1.040 157 F HN -0.027 nan 8.300 nan 0.000 0.505 158 D N -0.762 119.694 120.400 0.094 0.000 2.104 158 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 158 D C 2.396 178.631 176.300 -0.108 0.000 0.994 158 D CA 1.777 55.805 54.000 0.046 0.000 0.830 158 D CB -0.309 40.543 40.800 0.086 0.000 0.959 158 D HN 0.127 nan 8.370 nan 0.000 0.452 159 S N 0.149 115.728 115.700 -0.202 0.000 2.359 159 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 159 S C 1.820 176.189 174.600 -0.385 0.000 1.035 159 S CA 0.513 58.553 58.200 -0.268 0.000 1.018 159 S CB -0.394 62.639 63.200 -0.278 0.000 0.876 159 S HN 0.200 nan 8.310 nan 0.000 0.448 160 L N 1.931 122.768 121.223 -0.643 0.000 1.990 160 L HA -0.101 4.238 4.340 -0.002 0.000 0.213 160 L C 2.188 178.801 176.870 -0.429 0.000 1.072 160 L CA 1.781 56.223 54.840 -0.663 0.000 0.755 160 L CB -0.733 40.728 42.059 -0.996 0.000 0.889 160 L HN 0.154 nan 8.230 nan 0.000 0.432 161 V N -0.589 119.106 119.914 -0.365 0.000 2.453 161 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 161 V C 2.566 178.574 176.094 -0.143 0.000 1.048 161 V CA 1.949 64.136 62.300 -0.189 0.000 1.049 161 V CB -0.594 31.206 31.823 -0.037 0.000 0.672 161 V HN 0.454 nan 8.190 nan 0.000 0.457 162 K N -0.319 119.999 120.400 -0.137 0.000 2.097 162 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 162 K C 2.130 178.641 176.600 -0.147 0.000 1.050 162 K CA 1.332 57.552 56.287 -0.111 0.000 0.938 162 K CB -0.110 32.342 32.500 -0.080 0.000 0.718 162 K HN 0.510 nan 8.250 nan 0.000 0.442 163 Q N -0.073 119.619 119.800 -0.181 0.000 2.408 163 Q HA 0.002 4.341 4.340 -0.002 0.000 0.205 163 Q C 0.430 176.305 176.000 -0.209 0.000 0.919 163 Q CA 0.642 56.341 55.803 -0.174 0.000 0.932 163 Q CB 0.850 29.493 28.738 -0.159 0.000 1.058 163 Q HN 0.306 nan 8.270 nan 0.000 0.517 164 T N -4.072 110.331 114.554 -0.251 0.000 2.838 164 T HA 0.238 4.587 4.350 -0.002 0.000 0.292 164 T C 0.168 174.660 174.700 -0.348 0.000 1.113 164 T CA -0.847 61.099 62.100 -0.258 0.000 1.008 164 T CB 1.118 69.893 68.868 -0.155 0.000 1.259 164 T HN 0.023 nan 8.240 nan 0.000 0.520 165 H N -0.276 118.776 119.070 -0.029 0.000 2.526 165 H HA 0.294 4.849 4.556 -0.002 0.000 0.274 165 H C 0.434 175.768 175.328 0.010 0.000 0.999 165 H CA 0.019 56.063 56.048 -0.007 0.000 1.157 165 H CB -0.043 29.720 29.762 0.002 0.000 1.407 165 H HN 0.287 nan 8.280 nan 0.000 0.568 166 V N 4.173 124.113 119.914 0.044 0.000 2.493 166 V HA -0.015 4.104 4.120 -0.002 0.000 0.292 166 V C -1.729 174.416 176.094 0.085 0.000 1.016 166 V CA -0.928 61.407 62.300 0.059 0.000 1.097 166 V CB 0.454 32.264 31.823 -0.023 0.000 0.947 166 V HN 0.140 nan 8.190 nan 0.000 0.479 167 P HA 0.027 nan 4.420 nan 0.000 0.267 167 P C -0.042 177.395 177.300 0.229 0.000 1.200 167 P CA -0.159 63.039 63.100 0.165 0.000 0.772 167 P CB 0.286 32.089 31.700 0.170 0.000 0.855 168 N N 3.095 121.935 118.700 0.233 0.000 3.103 168 N HA 0.193 4.932 4.740 -0.002 0.000 0.305 168 N C -1.038 174.668 175.510 0.327 0.000 1.232 168 N CA 0.248 53.516 53.050 0.363 0.000 1.190 168 N CB -1.155 37.491 38.487 0.264 0.000 1.461 168 N HN 0.339 nan 8.380 nan 0.000 0.538 169 L N 1.987 123.442 121.223 0.388 0.000 2.592 169 L HA 0.551 4.890 4.340 -0.002 0.000 0.258 169 L C -1.755 175.265 176.870 0.250 0.000 0.926 169 L CA -0.905 54.020 54.840 0.143 0.000 0.885 169 L CB 0.968 43.062 42.059 0.058 0.000 1.380 169 L HN 0.154 nan 8.230 nan 0.000 0.415 170 F N 1.672 121.570 119.950 -0.087 0.000 2.629 170 F HA 0.941 5.467 4.527 -0.002 0.000 0.316 170 F C -0.911 174.819 175.800 -0.118 0.000 1.081 170 F CA -0.511 57.440 58.000 -0.082 0.000 0.954 170 F CB 1.829 40.747 39.000 -0.136 0.000 1.337 170 F HN 0.460 nan 8.300 nan 0.000 0.474 171 S N 1.458 117.173 115.700 0.024 0.000 2.564 171 S HA 0.843 5.312 4.470 -0.002 0.000 0.274 171 S C -1.631 172.980 174.600 0.019 0.000 1.124 171 S CA -0.874 57.212 58.200 -0.190 0.000 0.869 171 S CB 1.876 64.755 63.200 -0.536 0.000 1.105 171 S HN 0.868 nan 8.310 nan 0.000 0.472 172 L N 1.683 122.879 121.223 -0.045 0.000 2.381 172 L HA 0.555 4.894 4.340 -0.002 0.000 0.274 172 L C -0.480 176.433 176.870 0.072 0.000 0.988 172 L CA -0.399 54.469 54.840 0.048 0.000 0.824 172 L CB 2.067 44.167 42.059 0.069 0.000 1.263 172 L HN 0.768 nan 8.230 nan 0.000 0.410 173 Q N 4.908 124.790 119.800 0.136 0.000 2.425 173 Q HA 0.464 4.803 4.340 -0.002 0.000 0.254 173 Q C -1.538 174.417 176.000 -0.075 0.000 1.032 173 Q CA -0.553 55.326 55.803 0.127 0.000 0.798 173 Q CB 1.170 29.994 28.738 0.144 0.000 1.210 173 Q HN 0.618 nan 8.270 nan 0.000 0.491 174 L N 3.689 124.803 121.223 -0.183 0.000 2.257 174 L HA 0.446 4.785 4.340 -0.002 0.000 0.290 174 L C -0.562 176.196 176.870 -0.187 0.000 1.044 174 L CA -0.796 53.764 54.840 -0.467 0.000 0.810 174 L CB 1.054 42.657 42.059 -0.760 0.000 1.193 174 L HN 0.617 nan 8.230 nan 0.000 0.425 175 c N 3.264 121.836 118.600 -0.046 0.000 2.265 175 c HA 0.577 5.146 4.570 -0.002 0.000 0.332 175 c C 1.250 175.440 174.090 0.166 0.000 1.248 175 c CA -0.792 55.569 56.329 0.054 0.000 1.727 175 c CB 0.243 42.779 42.510 0.043 0.000 2.348 175 c HN 0.952 nan 8.230 nan 0.000 0.519 176 G N 1.967 110.830 108.800 0.105 0.000 2.588 176 G HA2 0.580 4.539 3.960 -0.002 0.000 0.278 176 G HA3 0.580 4.539 3.960 -0.002 0.000 0.278 176 G C -0.030 174.908 174.900 0.063 0.000 1.307 176 G CA 0.099 45.267 45.100 0.112 0.000 1.016 176 G HN 1.068 nan 8.290 nan 0.000 0.503 191 G N -0.920 107.942 108.800 0.102 0.000 2.788 191 G HA2 1.133 5.092 3.960 -0.002 0.000 0.293 191 G HA3 1.133 5.092 3.960 -0.002 0.000 0.293 191 G C -0.211 174.780 174.900 0.150 0.000 1.392 191 G CA -0.208 44.944 45.100 0.087 0.000 0.810 191 G HN 2.418 nan 8.290 nan 0.000 0.508 192 G N -1.665 107.169 108.800 0.057 0.000 2.317 192 G HA2 0.561 4.520 3.960 -0.002 0.000 0.293 192 G HA3 0.561 4.520 3.960 -0.002 0.000 0.293 192 G C -1.391 173.506 174.900 -0.005 0.000 1.287 192 G CA 0.150 45.250 45.100 -0.000 0.000 0.850 192 G HN 1.275 nan 8.290 nan 0.000 0.515 193 S N -0.336 115.362 115.700 -0.003 0.000 2.547 193 S HA 0.675 5.144 4.470 -0.002 0.000 0.281 193 S C -0.519 174.112 174.600 0.052 0.000 1.118 193 S CA -0.505 57.714 58.200 0.033 0.000 0.947 193 S CB 1.713 64.943 63.200 0.050 0.000 1.053 193 S HN 0.809 nan 8.310 nan 0.000 0.482 194 M N 4.660 124.294 119.600 0.057 0.000 2.043 194 M HA 0.480 4.959 4.480 -0.002 0.000 0.322 194 M C -1.708 174.657 176.300 0.109 0.000 0.962 194 M CA -0.694 54.651 55.300 0.074 0.000 0.927 194 M CB 0.189 32.801 32.600 0.020 0.000 1.466 194 M HN 0.444 nan 8.290 nan 0.000 0.412 195 I N 6.739 127.381 120.570 0.120 0.000 2.312 195 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 195 I C -0.249 175.923 176.117 0.090 0.000 1.031 195 I CA -0.394 60.944 61.300 0.064 0.000 1.293 195 I CB 0.472 38.433 38.000 -0.065 0.000 1.403 195 I HN 0.727 nan 8.210 nan 0.000 0.484 196 I N 5.063 125.732 120.570 0.166 0.000 2.321 196 I HA 0.463 4.632 4.170 -0.002 0.000 0.291 196 I C 1.042 177.321 176.117 0.270 0.000 0.998 196 I CA 0.040 61.507 61.300 0.279 0.000 1.227 196 I CB 1.475 39.642 38.000 0.279 0.000 1.368 196 I HN 0.853 nan 8.210 nan 0.000 0.466 197 G N 3.794 112.761 108.800 0.278 0.000 2.157 197 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.239 197 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.239 197 G C 0.190 175.187 174.900 0.162 0.000 0.982 197 G CA -0.252 45.010 45.100 0.269 0.000 0.650 197 G HN 1.207 nan 8.290 nan 0.000 0.527 198 G N -1.265 107.428 108.800 -0.179 0.000 2.340 198 G HA2 0.590 4.549 3.960 -0.002 0.000 0.299 198 G HA3 0.590 4.549 3.960 -0.002 0.000 0.299 198 G C -1.606 172.978 174.900 -0.527 0.000 1.291 198 G CA -0.385 44.461 45.100 -0.424 0.000 0.841 198 G HN 0.781 nan 8.290 nan 0.000 0.500 199 I N 0.891 121.221 120.570 -0.400 0.000 2.498 199 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 199 I C -1.406 174.610 176.117 -0.168 0.000 1.032 199 I CA -0.685 60.507 61.300 -0.179 0.000 1.073 199 I CB 2.292 40.221 38.000 -0.118 0.000 1.251 199 I HN 0.376 nan 8.210 nan 0.000 0.426 200 D N 5.166 125.545 120.400 -0.034 0.000 2.349 200 D HA 0.220 4.859 4.640 -0.002 0.000 0.232 200 D C 0.783 177.018 176.300 -0.109 0.000 1.071 200 D CA -0.204 53.788 54.000 -0.014 0.000 0.832 200 D CB 0.954 41.767 40.800 0.022 0.000 1.086 200 D HN 0.492 nan 8.370 nan 0.000 0.504 201 H N 1.675 120.760 119.070 0.024 0.000 2.524 201 H HA -0.070 4.485 4.556 -0.002 0.000 0.282 201 H C 1.789 176.904 175.328 -0.355 0.000 1.016 201 H CA 0.963 56.894 56.048 -0.195 0.000 1.270 201 H CB 0.392 30.065 29.762 -0.149 0.000 1.394 201 H HN 0.412 nan 8.280 nan 0.000 0.568 202 S N 0.668 116.302 115.700 -0.109 0.000 2.515 202 S HA -0.004 4.465 4.470 -0.002 0.000 0.231 202 S C 1.806 176.289 174.600 -0.194 0.000 0.987 202 S CA 0.189 58.309 58.200 -0.134 0.000 0.936 202 S CB -0.410 62.754 63.200 -0.061 0.000 0.766 202 S HN 0.304 nan 8.310 nan 0.000 0.528 203 L N 0.449 121.491 121.223 -0.303 0.000 2.592 203 L HA 0.328 4.668 4.340 -0.002 0.000 0.227 203 L C 0.315 177.014 176.870 -0.284 0.000 1.127 203 L CA -0.195 54.403 54.840 -0.403 0.000 0.884 203 L CB -0.365 41.229 42.059 -0.776 0.000 1.065 203 L HN 0.617 nan 8.230 nan 0.000 0.457 204 Y N -2.294 117.819 120.300 -0.312 0.000 2.638 204 Y HA 0.635 5.184 4.550 -0.001 0.000 0.335 204 Y C -0.458 175.418 175.900 -0.040 0.000 1.155 204 Y CA -1.478 56.547 58.100 -0.126 0.000 1.046 204 Y CB 0.962 39.409 38.460 -0.021 0.000 1.303 204 Y HN -0.087 nan 8.280 nan 0.000 0.460 205 T N -0.707 113.918 114.554 0.119 0.000 2.924 205 T HA 0.786 5.135 4.350 -0.002 0.000 0.291 205 T C 0.442 175.254 174.700 0.187 0.000 1.045 205 T CA -0.262 61.858 62.100 0.032 0.000 1.015 205 T CB 1.086 69.959 68.868 0.007 0.000 1.103 205 T HN 2.312 nan 8.240 nan 0.000 0.496 206 G N 1.607 110.477 108.800 0.117 0.000 2.601 206 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.252 206 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.252 206 G C -0.136 174.913 174.900 0.248 0.000 1.294 206 G CA -0.220 44.979 45.100 0.164 0.000 0.912 206 G HN 1.299 nan 8.290 nan 0.000 0.574 207 S N -0.707 115.109 115.700 0.195 0.000 2.646 207 S HA 0.649 5.118 4.470 -0.002 0.000 0.276 207 S C 0.412 174.989 174.600 -0.040 0.000 1.222 207 S CA -0.579 57.654 58.200 0.056 0.000 1.014 207 S CB 1.515 64.595 63.200 -0.200 0.000 0.991 207 S HN 0.646 nan 8.310 nan 0.000 0.533 208 L N 1.795 122.867 121.223 -0.252 0.000 2.290 208 L HA 0.357 4.696 4.340 -0.002 0.000 0.284 208 L C -1.152 175.281 176.870 -0.728 0.000 1.078 208 L CA -0.245 54.296 54.840 -0.499 0.000 0.815 208 L CB 0.494 42.177 42.059 -0.626 0.000 1.162 208 L HN 0.652 nan 8.230 nan 0.000 0.435 209 W N 3.028 123.894 121.300 -0.724 0.000 2.478 209 W HA 0.435 5.094 4.660 -0.002 0.000 0.318 209 W C -0.711 175.153 176.519 -1.092 0.000 1.062 209 W CA -0.270 56.478 57.345 -0.994 0.000 1.210 209 W CB 0.870 29.368 29.460 -1.604 0.000 1.325 209 W HN 0.221 nan 8.180 nan 0.000 0.496 210 Y N 1.624 121.721 120.300 -0.337 0.000 2.360 210 Y HA 0.484 5.033 4.550 -0.002 0.000 0.337 210 Y C 0.614 176.669 175.900 0.258 0.000 1.039 210 Y CA -0.712 57.353 58.100 -0.058 0.000 1.109 210 Y CB 2.028 40.438 38.460 -0.084 0.000 1.201 210 Y HN 0.166 nan 8.280 nan 0.000 0.458 211 T N 5.194 120.060 114.554 0.519 0.000 2.855 211 T HA 0.484 4.834 4.350 -0.002 0.000 0.281 211 T C -2.795 172.071 174.700 0.278 0.000 1.007 211 T CA -2.605 59.764 62.100 0.449 0.000 1.009 211 T CB 0.929 70.042 68.868 0.408 0.000 0.983 211 T HN 0.250 nan 8.240 nan 0.000 0.455 212 P HA 0.259 nan 4.420 nan 0.000 0.271 212 P C -0.467 176.933 177.300 0.167 0.000 1.218 212 P CA -0.196 62.999 63.100 0.159 0.000 0.780 212 P CB 0.259 32.035 31.700 0.127 0.000 0.901 213 I N 3.391 124.062 120.570 0.167 0.000 2.421 213 I HA 0.121 4.290 4.170 -0.002 0.000 0.291 213 I C 1.991 178.202 176.117 0.157 0.000 1.089 213 I CA 0.031 61.453 61.300 0.204 0.000 1.354 213 I CB 0.382 38.540 38.000 0.264 0.000 1.413 213 I HN 0.443 nan 8.210 nan 0.000 0.513 214 R N 5.574 126.178 120.500 0.173 0.000 2.092 214 R HA 0.065 4.404 4.340 -0.002 0.000 0.231 214 R C 0.706 177.069 176.300 0.105 0.000 1.119 214 R CA 1.164 57.346 56.100 0.136 0.000 0.970 214 R CB 0.349 30.743 30.300 0.157 0.000 0.864 214 R HN 0.563 nan 8.270 nan 0.000 0.440 215 R N 0.276 120.872 120.500 0.161 0.000 2.566 215 R HA 0.108 4.447 4.340 -0.002 0.000 0.271 215 R C -1.593 174.800 176.300 0.156 0.000 1.071 215 R CA -0.444 55.707 56.100 0.085 0.000 0.915 215 R CB 1.812 32.102 30.300 -0.017 0.000 1.228 215 R HN 0.113 nan 8.270 nan 0.000 0.449 216 E N 4.484 124.605 120.200 -0.132 0.000 1.861 216 E HA 0.089 4.438 4.350 -0.002 0.000 0.263 216 E C 0.007 176.537 176.600 -0.115 0.000 1.137 216 E CA -0.012 56.036 56.400 -0.586 0.000 0.944 216 E CB 0.310 29.278 29.700 -1.219 0.000 1.092 216 E HN 0.454 nan 8.360 nan 0.000 0.420 217 W N 1.777 123.040 121.300 -0.062 0.000 4.502 217 W HA 0.179 4.839 4.660 0.001 0.000 0.167 217 W C -0.301 176.193 176.519 -0.043 0.000 3.449 217 W CA -0.339 57.001 57.345 -0.009 0.000 1.214 217 W CB -0.637 28.802 29.460 -0.034 0.000 2.088 217 W HN 0.061 nan 8.180 nan 0.000 0.386 218 Y N 1.003 121.044 120.300 -0.432 0.000 2.258 218 Y HA 0.176 4.725 4.550 -0.002 0.000 0.345 218 Y C 0.147 175.974 175.900 -0.121 0.000 1.303 218 Y CA 0.070 57.947 58.100 -0.372 0.000 1.537 218 Y CB -0.084 38.019 38.460 -0.595 0.000 1.383 218 Y HN -0.124 nan 8.280 nan 0.000 0.606 219 Y N 0.854 121.336 120.300 0.303 0.000 2.568 219 Y HA 0.081 4.630 4.550 -0.001 0.000 0.338 219 Y C 0.459 176.503 175.900 0.241 0.000 1.245 219 Y CA -0.234 58.062 58.100 0.326 0.000 1.667 219 Y CB -0.416 38.259 38.460 0.358 0.000 1.568 219 Y HN 0.420 nan 8.280 nan 0.000 0.471 220 E N 2.959 123.368 120.200 0.347 0.000 2.259 220 E HA 0.457 4.806 4.350 -0.002 0.000 0.281 220 E C -0.756 175.997 176.600 0.255 0.000 1.027 220 E CA -0.584 55.986 56.400 0.284 0.000 0.838 220 E CB 0.865 30.817 29.700 0.418 0.000 1.066 220 E HN 0.425 nan 8.360 nan 0.000 0.401 221 V N 1.689 121.718 119.914 0.192 0.000 3.155 221 V HA 0.605 4.724 4.120 -0.002 0.000 0.313 221 V C -0.678 175.485 176.094 0.113 0.000 1.162 221 V CA -1.025 61.368 62.300 0.154 0.000 1.048 221 V CB 1.897 33.806 31.823 0.143 0.000 1.092 221 V HN 0.526 nan 8.190 nan 0.000 0.447 222 I N 2.126 122.747 120.570 0.084 0.000 2.410 222 I HA 0.490 4.659 4.170 -0.002 0.000 0.286 222 I C -0.485 175.641 176.117 0.016 0.000 1.009 222 I CA -0.397 60.943 61.300 0.067 0.000 1.111 222 I CB 1.382 39.428 38.000 0.076 0.000 1.262 222 I HN 0.593 nan 8.210 nan 0.000 0.443 223 I N 6.609 127.194 120.570 0.024 0.000 2.342 223 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 223 I C 1.277 177.437 176.117 0.073 0.000 1.010 223 I CA -0.163 61.124 61.300 -0.022 0.000 1.308 223 I CB 1.531 39.494 38.000 -0.061 0.000 1.400 223 I HN 0.498 nan 8.210 nan 0.000 0.488 224 V N 2.818 122.746 119.914 0.023 0.000 3.661 224 V HA 0.410 4.529 4.120 -0.002 0.000 0.271 224 V C 0.552 176.685 176.094 0.064 0.000 1.315 224 V CA 0.070 62.410 62.300 0.066 0.000 1.072 224 V CB -0.118 31.714 31.823 0.015 0.000 0.830 224 V HN 0.855 nan 8.190 nan 0.000 0.443 225 R N -0.402 120.070 120.500 -0.047 0.000 2.664 225 R HA 0.653 4.992 4.340 -0.002 0.000 0.260 225 R C -2.453 173.677 176.300 -0.283 0.000 1.062 225 R CA -0.377 55.626 56.100 -0.161 0.000 0.902 225 R CB 2.562 32.556 30.300 -0.508 0.000 1.258 225 R HN 0.054 nan 8.270 nan 0.000 0.465 226 V N 2.778 122.470 119.914 -0.370 0.000 2.588 226 V HA 0.473 4.592 4.120 -0.002 0.000 0.304 226 V C -0.735 175.274 176.094 -0.141 0.000 1.042 226 V CA -0.739 61.361 62.300 -0.334 0.000 0.877 226 V CB 1.889 33.351 31.823 -0.602 0.000 0.996 226 V HN 0.775 nan 8.190 nan 0.000 0.425 227 E N 4.390 124.552 120.200 -0.064 0.000 2.238 227 E HA 0.617 4.966 4.350 -0.002 0.000 0.267 227 E C -1.383 175.190 176.600 -0.044 0.000 0.887 227 E CA -0.837 55.541 56.400 -0.037 0.000 0.769 227 E CB 2.638 32.349 29.700 0.018 0.000 1.187 227 E HN 0.397 nan 8.360 nan 0.000 0.416 228 I N 2.882 123.430 120.570 -0.036 0.000 2.389 228 I HA 0.189 4.358 4.170 -0.002 0.000 0.288 228 I C -0.037 176.081 176.117 0.003 0.000 0.999 228 I CA -0.759 60.528 61.300 -0.022 0.000 1.129 228 I CB 0.953 38.928 38.000 -0.041 0.000 1.288 228 I HN 0.584 nan 8.210 nan 0.000 0.444 229 N N 5.104 123.822 118.700 0.030 0.000 2.707 229 N HA -0.218 4.521 4.740 -0.002 0.000 0.253 229 N C 1.221 176.744 175.510 0.020 0.000 0.998 229 N CA 1.345 54.418 53.050 0.039 0.000 0.751 229 N CB -0.740 37.774 38.487 0.045 0.000 0.920 229 N HN 1.120 nan 8.380 nan 0.000 0.539 230 G N -1.447 107.361 108.800 0.013 0.000 2.184 230 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.264 230 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.264 230 G C -0.047 174.847 174.900 -0.009 0.000 0.975 230 G CA 0.822 45.926 45.100 0.006 0.000 0.642 230 G HN 0.731 nan 8.290 nan 0.000 0.536 231 Q N 1.232 121.023 119.800 -0.014 0.000 2.331 231 Q HA 0.527 4.866 4.340 -0.002 0.000 0.257 231 Q C -0.214 175.763 176.000 -0.038 0.000 0.957 231 Q CA -0.662 55.125 55.803 -0.026 0.000 0.923 231 Q CB 1.023 29.748 28.738 -0.022 0.000 1.212 231 Q HN 0.211 nan 8.270 nan 0.000 0.443 232 D N 3.644 124.012 120.400 -0.054 0.000 2.487 232 D HA -0.092 4.547 4.640 -0.002 0.000 0.243 232 D C 0.561 176.842 176.300 -0.032 0.000 1.154 232 D CA 0.070 54.031 54.000 -0.064 0.000 0.876 232 D CB 0.808 41.556 40.800 -0.086 0.000 1.161 232 D HN 0.695 nan 8.370 nan 0.000 0.478 233 L N 4.153 125.371 121.223 -0.008 0.000 2.191 233 L HA -0.080 4.260 4.340 -0.002 0.000 0.212 233 L C 1.273 178.166 176.870 0.039 0.000 1.103 233 L CA 1.315 56.172 54.840 0.027 0.000 0.769 233 L CB -0.576 41.529 42.059 0.076 0.000 0.908 233 L HN 0.669 nan 8.230 nan 0.000 0.438 234 K N -1.046 119.379 120.400 0.042 0.000 3.129 234 K HA -0.220 4.099 4.320 -0.002 0.000 0.273 234 K C -0.028 176.558 176.600 -0.023 0.000 1.123 234 K CA 0.571 56.858 56.287 0.001 0.000 0.800 234 K CB -1.727 30.759 32.500 -0.023 0.000 1.238 234 K HN 0.351 nan 8.250 nan 0.000 0.492 235 M N 0.529 120.117 119.600 -0.020 0.000 2.359 235 M HA 0.150 4.629 4.480 -0.002 0.000 0.322 235 M C 0.522 176.651 176.300 -0.285 0.000 1.166 235 M CA -0.610 54.593 55.300 -0.162 0.000 1.067 235 M CB 0.675 33.142 32.600 -0.220 0.000 1.523 235 M HN 0.014 nan 8.290 nan 0.000 0.467 236 D N 1.280 121.520 120.400 -0.268 0.000 2.458 236 D HA -0.014 4.625 4.640 -0.002 0.000 0.243 236 D C 1.073 177.117 176.300 -0.427 0.000 1.146 236 D CA -0.129 53.719 54.000 -0.252 0.000 0.877 236 D CB 1.081 41.775 40.800 -0.178 0.000 1.176 236 D HN 0.883 nan 8.370 nan 0.000 0.461 237 c N 4.084 122.498 118.600 -0.310 0.000 2.419 237 c HA -0.033 4.536 4.570 -0.002 0.000 0.283 237 c C 2.150 176.127 174.090 -0.188 0.000 1.373 237 c CA 0.040 56.196 56.329 -0.289 0.000 1.781 237 c CB -0.637 41.876 42.510 0.006 0.000 1.886 237 c HN 0.640 nan 8.230 nan 0.000 0.520 238 K N 0.904 121.224 120.400 -0.134 0.000 2.160 238 K HA -0.147 4.173 4.320 -0.002 0.000 0.206 238 K C 2.155 178.735 176.600 -0.034 0.000 1.047 238 K CA 1.799 58.056 56.287 -0.049 0.000 0.930 238 K CB -0.182 32.289 32.500 -0.048 0.000 0.720 238 K HN 0.625 nan 8.250 nan 0.000 0.450 239 E N 0.020 120.115 120.200 -0.175 0.000 2.150 239 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 239 E C 1.884 178.501 176.600 0.029 0.000 0.985 239 E CA 1.135 57.471 56.400 -0.106 0.000 0.814 239 E CB -0.211 29.362 29.700 -0.212 0.000 0.752 239 E HN 0.549 nan 8.360 nan 0.000 0.466 240 Y N 1.008 121.342 120.300 0.057 0.000 2.333 240 Y HA -0.070 4.480 4.550 -0.001 0.000 0.290 240 Y C 1.517 177.450 175.900 0.054 0.000 1.144 240 Y CA 0.440 58.564 58.100 0.041 0.000 1.228 240 Y CB 0.127 38.590 38.460 0.006 0.000 0.985 240 Y HN 0.019 nan 8.280 nan 0.000 0.542 241 N N -0.999 117.826 118.700 0.208 0.000 2.282 241 N HA -0.026 4.713 4.740 -0.002 0.000 0.240 241 N C -0.891 174.709 175.510 0.151 0.000 1.182 241 N CA -0.108 53.034 53.050 0.152 0.000 0.874 241 N CB 0.114 38.683 38.487 0.136 0.000 1.126 241 N HN 0.228 nan 8.380 nan 0.000 0.516 242 Y N 3.351 123.684 120.300 0.055 0.000 2.568 242 Y HA 0.090 4.638 4.550 -0.002 0.000 0.338 242 Y C 0.729 176.657 175.900 0.047 0.000 1.245 242 Y CA -0.075 58.050 58.100 0.042 0.000 1.667 242 Y CB -0.439 38.033 38.460 0.020 0.000 1.568 242 Y HN 0.174 nan 8.280 nan 0.000 0.471 243 D N 1.853 122.023 120.400 -0.383 0.000 1.675 243 D HA -0.017 4.622 4.640 -0.002 0.000 0.756 243 D C -0.780 175.477 176.300 -0.072 0.000 0.603 243 D CA 0.040 53.761 54.000 -0.465 0.000 1.278 243 D CB -0.035 40.414 40.800 -0.584 0.000 1.227 243 D HN 0.466 nan 8.370 nan 0.000 0.412 244 K N 0.109 120.481 120.400 -0.048 0.000 2.685 244 K HA 0.572 4.891 4.320 -0.002 0.000 0.290 244 K C -1.849 174.751 176.600 0.000 0.000 1.018 244 K CA -0.693 55.620 56.287 0.043 0.000 0.860 244 K CB 1.623 34.166 32.500 0.071 0.000 1.498 244 K HN -0.098 nan 8.250 nan 0.000 0.390 245 S N 1.326 117.049 115.700 0.038 0.000 2.519 245 S HA 0.635 5.104 4.470 -0.002 0.000 0.309 245 S C -0.366 174.247 174.600 0.022 0.000 1.100 245 S CA -0.864 57.347 58.200 0.019 0.000 1.059 245 S CB 0.465 63.694 63.200 0.048 0.000 1.008 245 S HN 0.558 nan 8.310 nan 0.000 0.478 246 I N -0.444 120.115 120.570 -0.018 0.000 2.785 246 I HA 0.788 4.957 4.170 -0.002 0.000 0.302 246 I C -1.097 175.080 176.117 0.100 0.000 1.069 246 I CA -1.267 60.050 61.300 0.027 0.000 1.045 246 I CB 1.784 39.706 38.000 -0.129 0.000 1.236 246 I HN 0.236 nan 8.210 nan 0.000 0.429 247 V N 3.048 123.089 119.914 0.211 0.000 2.350 247 V HA 0.377 4.496 4.120 -0.002 0.000 0.276 247 V C -0.856 175.399 176.094 0.268 0.000 1.028 247 V CA 0.082 62.526 62.300 0.240 0.000 0.860 247 V CB 0.804 32.775 31.823 0.248 0.000 0.990 247 V HN 0.771 nan 8.190 nan 0.000 0.453 248 D N 3.045 123.551 120.400 0.176 0.000 2.358 248 D HA 0.210 4.849 4.640 -0.002 0.000 0.253 248 D C 1.114 177.467 176.300 0.089 0.000 1.288 248 D CA -0.017 54.060 54.000 0.127 0.000 0.950 248 D CB 1.866 42.709 40.800 0.071 0.000 1.197 248 D HN 0.462 nan 8.370 nan 0.000 0.550 249 S N 1.444 117.184 115.700 0.067 0.000 2.469 249 S HA -0.036 4.433 4.470 -0.002 0.000 0.238 249 S C 1.804 176.422 174.600 0.030 0.000 0.998 249 S CA 0.873 59.096 58.200 0.038 0.000 0.957 249 S CB -0.028 63.155 63.200 -0.029 0.000 0.764 249 S HN 0.405 nan 8.310 nan 0.000 0.514 250 G N 0.185 108.983 108.800 -0.003 0.000 2.985 250 G HA2 0.254 4.213 3.960 -0.002 0.000 0.209 250 G HA3 0.254 4.213 3.960 -0.002 0.000 0.209 250 G C 0.186 175.066 174.900 -0.035 0.000 1.165 250 G CA 0.050 45.123 45.100 -0.046 0.000 0.776 250 G HN 0.486 nan 8.290 nan 0.000 0.541 251 T N 0.342 114.893 114.554 -0.004 0.000 2.794 251 T HA 0.365 4.715 4.350 -0.002 0.000 0.280 251 T C 1.329 176.046 174.700 0.028 0.000 0.987 251 T CA -0.316 61.781 62.100 -0.006 0.000 0.993 251 T CB 1.896 70.754 68.868 -0.018 0.000 0.939 251 T HN -0.044 nan 8.240 nan 0.000 0.449 252 T N 3.430 118.000 114.554 0.026 0.000 2.737 252 T HA -0.021 4.328 4.350 -0.002 0.000 0.265 252 T C 1.142 175.865 174.700 0.038 0.000 1.038 252 T CA 0.993 63.120 62.100 0.046 0.000 1.144 252 T CB -0.074 68.816 68.868 0.037 0.000 0.866 252 T HN 0.403 nan 8.240 nan 0.000 0.434 253 N N 0.999 119.706 118.700 0.011 0.000 2.408 253 N HA 0.256 4.995 4.740 -0.002 0.000 0.260 253 N C -0.639 174.869 175.510 -0.004 0.000 1.242 253 N CA -0.450 52.596 53.050 -0.008 0.000 0.959 253 N CB 0.273 38.741 38.487 -0.032 0.000 1.201 253 N HN 0.161 nan 8.380 nan 0.000 0.511 254 L N 1.851 123.062 121.223 -0.021 0.000 2.385 254 L HA 0.206 4.545 4.340 -0.002 0.000 0.281 254 L C -0.130 176.728 176.870 -0.020 0.000 1.106 254 L CA -0.114 54.714 54.840 -0.020 0.000 0.856 254 L CB -0.039 41.995 42.059 -0.041 0.000 1.186 254 L HN 0.323 nan 8.230 nan 0.000 0.453 255 R N 5.946 126.439 120.500 -0.011 0.000 2.346 255 R HA 0.641 4.980 4.340 -0.002 0.000 0.311 255 R C -1.123 175.190 176.300 0.022 0.000 0.983 255 R CA -0.700 55.395 56.100 -0.008 0.000 0.880 255 R CB 1.725 32.003 30.300 -0.036 0.000 1.100 255 R HN 0.570 nan 8.270 nan 0.000 0.453 256 L N 3.710 124.975 121.223 0.071 0.000 2.362 256 L HA 0.512 4.851 4.340 -0.002 0.000 0.271 256 L C -2.339 174.606 176.870 0.124 0.000 1.002 256 L CA -2.739 52.175 54.840 0.123 0.000 0.818 256 L CB 2.301 44.482 42.059 0.204 0.000 1.298 256 L HN 0.275 nan 8.230 nan 0.000 0.420 257 P HA 0.011 nan 4.420 nan 0.000 0.267 257 P C 0.191 177.595 177.300 0.174 0.000 1.200 257 P CA -0.178 63.006 63.100 0.140 0.000 0.772 257 P CB 0.767 32.580 31.700 0.188 0.000 0.855 258 K N 3.321 123.807 120.400 0.143 0.000 2.034 258 K HA -0.273 4.047 4.320 -0.002 0.000 0.214 258 K C 1.477 178.200 176.600 0.204 0.000 1.051 258 K CA 2.112 58.497 56.287 0.163 0.000 0.931 258 K CB -0.222 32.343 32.500 0.108 0.000 0.715 258 K HN 0.219 nan 8.250 nan 0.000 0.446 259 K N -0.134 120.351 120.400 0.141 0.000 2.103 259 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 259 K C 1.969 178.638 176.600 0.115 0.000 1.048 259 K CA 1.578 57.926 56.287 0.101 0.000 0.930 259 K CB -0.009 32.518 32.500 0.045 0.000 0.716 259 K HN 0.028 nan 8.250 nan 0.000 0.444 260 V N 0.656 120.664 119.914 0.156 0.000 2.323 260 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 260 V C 1.860 178.054 176.094 0.165 0.000 1.041 260 V CA 1.413 63.820 62.300 0.179 0.000 1.025 260 V CB -0.516 31.458 31.823 0.252 0.000 0.656 260 V HN 0.213 nan 8.190 nan 0.000 0.451 261 F N 1.622 121.614 119.950 0.071 0.000 2.063 261 F HA -0.270 4.255 4.527 -0.002 0.000 0.298 261 F C 2.398 178.234 175.800 0.060 0.000 1.109 261 F CA 2.402 60.442 58.000 0.067 0.000 1.212 261 F CB -0.320 38.724 39.000 0.073 0.000 0.973 261 F HN 0.220 nan 8.300 nan 0.000 0.480 262 E N 0.217 120.465 120.200 0.080 0.000 2.038 262 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 262 E C 2.388 178.915 176.600 -0.121 0.000 1.000 262 E CA 1.236 57.617 56.400 -0.033 0.000 0.803 262 E CB -0.567 29.186 29.700 0.089 0.000 0.750 262 E HN 0.533 nan 8.360 nan 0.000 0.448 263 A N 1.397 124.184 122.820 -0.056 0.000 1.902 263 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 263 A C 2.384 179.899 177.584 -0.115 0.000 1.181 263 A CA 1.750 53.749 52.037 -0.063 0.000 0.623 263 A CB -0.657 18.339 19.000 -0.007 0.000 0.818 263 A HN 0.301 nan 8.150 nan 0.000 0.443 264 A N -0.656 122.085 122.820 -0.132 0.000 1.902 264 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 264 A C 2.241 179.665 177.584 -0.266 0.000 1.181 264 A CA 1.740 53.678 52.037 -0.165 0.000 0.623 264 A CB -0.933 17.987 19.000 -0.132 0.000 0.818 264 A HN 0.370 nan 8.150 nan 0.000 0.443 265 V N 0.959 120.623 119.914 -0.416 0.000 2.295 265 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 265 V C 2.526 178.314 176.094 -0.510 0.000 1.049 265 V CA 2.203 64.180 62.300 -0.537 0.000 1.024 265 V CB -0.640 30.784 31.823 -0.665 0.000 0.648 265 V HN 0.520 nan 8.190 nan 0.000 0.447 266 K N 0.064 120.258 120.400 -0.343 0.000 2.044 266 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 266 K C 2.428 178.884 176.600 -0.240 0.000 1.049 266 K CA 1.940 58.071 56.287 -0.259 0.000 0.927 266 K CB -0.919 31.488 32.500 -0.156 0.000 0.713 266 K HN 0.463 nan 8.250 nan 0.000 0.443 267 S N 1.014 116.596 115.700 -0.198 0.000 2.356 267 S HA -0.082 4.388 4.470 -0.002 0.000 0.223 267 S C 2.140 176.640 174.600 -0.166 0.000 1.032 267 S CA 0.737 58.848 58.200 -0.148 0.000 1.005 267 S CB -0.221 62.916 63.200 -0.104 0.000 0.867 267 S HN 0.238 nan 8.310 nan 0.000 0.449 268 I N 1.254 121.685 120.570 -0.232 0.000 2.163 268 I HA -0.213 3.956 4.170 -0.002 0.000 0.243 268 I C 2.620 178.558 176.117 -0.299 0.000 1.085 268 I CA 1.346 62.520 61.300 -0.209 0.000 1.347 268 I CB -0.347 37.522 38.000 -0.219 0.000 1.044 268 I HN 0.275 nan 8.210 nan 0.000 0.408 269 K N 0.872 120.906 120.400 -0.610 0.000 2.020 269 K HA -0.236 4.083 4.320 -0.002 0.000 0.212 269 K C 2.272 178.789 176.600 -0.138 0.000 1.050 269 K CA 1.848 57.839 56.287 -0.493 0.000 0.929 269 K CB -0.368 31.799 32.500 -0.556 0.000 0.714 269 K HN 0.358 nan 8.250 nan 0.000 0.443 270 A N 1.195 123.934 122.820 -0.135 0.000 1.902 270 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 270 A C 2.299 179.869 177.584 -0.024 0.000 1.181 270 A CA 1.870 53.870 52.037 -0.062 0.000 0.623 270 A CB -0.595 18.364 19.000 -0.068 0.000 0.818 270 A HN 0.371 nan 8.150 nan 0.000 0.443 271 A N -0.123 122.687 122.820 -0.018 0.000 2.066 271 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 271 A C 2.027 179.640 177.584 0.048 0.000 1.157 271 A CA 1.667 53.717 52.037 0.020 0.000 0.670 271 A CB -0.515 18.508 19.000 0.039 0.000 0.804 271 A HN 1.008 nan 8.150 nan 0.000 0.453 272 S N -0.221 115.527 115.700 0.080 0.000 2.574 272 S HA 0.110 4.579 4.470 -0.002 0.000 0.242 272 S C 1.152 175.820 174.600 0.113 0.000 0.982 272 S CA 0.494 58.751 58.200 0.094 0.000 0.977 272 S CB -0.486 62.847 63.200 0.222 0.000 0.814 272 S HN 0.640 nan 8.310 nan 0.000 0.464 273 S N 1.229 116.967 115.700 0.063 0.000 2.555 273 S HA -0.113 4.356 4.470 -0.002 0.000 0.230 273 S C 1.799 176.399 174.600 -0.001 0.000 0.978 273 S CA 0.891 59.119 58.200 0.048 0.000 0.934 273 S CB -1.277 61.935 63.200 0.022 0.000 0.766 273 S HN 0.763 nan 8.310 nan 0.000 0.533 274 T N -1.095 113.444 114.554 -0.025 0.000 3.098 274 T HA 0.107 4.457 4.350 -0.002 0.000 0.266 274 T C 0.308 174.956 174.700 -0.087 0.000 1.145 274 T CA 0.459 62.526 62.100 -0.055 0.000 1.092 274 T CB -0.369 68.460 68.868 -0.065 0.000 0.908 274 T HN 0.603 nan 8.240 nan 0.000 0.526 275 E N -0.174 119.961 120.200 -0.109 0.000 2.356 275 E HA 0.480 4.829 4.350 -0.002 0.000 0.275 275 E C -1.076 175.315 176.600 -0.347 0.000 0.904 275 E CA -1.075 55.169 56.400 -0.260 0.000 0.757 275 E CB 1.705 31.198 29.700 -0.345 0.000 1.232 275 E HN -0.038 nan 8.360 nan 0.000 0.442 276 K N 1.647 121.780 120.400 -0.445 0.000 2.156 276 K HA 0.561 4.880 4.320 -0.002 0.000 0.254 276 K C -1.056 175.174 176.600 -0.617 0.000 0.950 276 K CA -0.456 55.648 56.287 -0.305 0.000 0.849 276 K CB 1.009 33.442 32.500 -0.112 0.000 1.100 276 K HN 0.341 nan 8.250 nan 0.000 0.434 277 F N 1.795 121.792 119.950 0.078 0.000 2.563 277 F HA 0.355 4.881 4.527 -0.001 0.000 0.316 277 F C -1.686 174.127 175.800 0.022 0.000 1.076 277 F CA -2.155 55.795 58.000 -0.083 0.000 0.921 277 F CB 1.193 39.999 39.000 -0.323 0.000 1.209 277 F HN 0.328 nan 8.300 nan 0.000 0.462 278 P HA 0.058 nan 4.420 nan 0.000 0.267 278 P C 0.036 177.469 177.300 0.222 0.000 1.200 278 P CA 0.046 63.229 63.100 0.138 0.000 0.772 278 P CB 0.912 32.661 31.700 0.081 0.000 0.855 279 D N 2.144 122.696 120.400 0.253 0.000 2.123 279 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 279 D C 2.177 178.651 176.300 0.289 0.000 0.992 279 D CA 1.954 56.158 54.000 0.339 0.000 0.833 279 D CB -0.810 40.134 40.800 0.240 0.000 0.954 279 D HN 0.618 nan 8.370 nan 0.000 0.455 280 G N -0.108 108.809 108.800 0.196 0.000 2.479 280 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 280 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 280 G C 1.423 176.412 174.900 0.149 0.000 1.115 280 G CA 0.321 45.520 45.100 0.164 0.000 0.757 280 G HN 0.258 nan 8.290 nan 0.000 0.560 281 F N 0.501 120.401 119.950 -0.083 0.000 2.102 281 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 281 F C 2.223 177.891 175.800 -0.220 0.000 1.105 281 F CA 1.200 59.054 58.000 -0.243 0.000 1.239 281 F CB -0.355 38.351 39.000 -0.491 0.000 0.991 281 F HN 0.247 nan 8.300 nan 0.000 0.474 282 W N 0.409 121.669 121.300 -0.067 0.000 2.468 282 W HA -0.029 4.630 4.660 -0.001 0.000 0.262 282 W C 1.592 178.243 176.519 0.220 0.000 1.241 282 W CA 0.345 57.542 57.345 -0.246 0.000 1.232 282 W CB -0.473 28.858 29.460 -0.214 0.000 1.124 282 W HN 0.013 nan 8.180 nan 0.000 0.597 283 L N 0.189 121.622 121.223 0.350 0.000 2.607 283 L HA 0.355 4.694 4.340 -0.002 0.000 0.228 283 L C 1.883 178.866 176.870 0.188 0.000 1.123 283 L CA 0.497 55.531 54.840 0.324 0.000 0.890 283 L CB -0.606 41.599 42.059 0.244 0.000 1.103 283 L HN 0.198 nan 8.230 nan 0.000 0.468 284 G N 0.553 109.433 108.800 0.133 0.000 2.168 284 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.263 284 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.263 284 G C 0.755 175.693 174.900 0.065 0.000 0.977 284 G CA 0.760 45.901 45.100 0.068 0.000 0.659 284 G HN 0.504 nan 8.290 nan 0.000 0.533 285 E N -0.473 119.776 120.200 0.082 0.000 2.318 285 E HA 0.109 4.458 4.350 -0.002 0.000 0.193 285 E C 1.214 177.865 176.600 0.085 0.000 0.998 285 E CA 0.591 57.038 56.400 0.078 0.000 0.859 285 E CB 0.161 29.912 29.700 0.084 0.000 0.812 285 E HN 0.701 nan 8.360 nan 0.000 0.492 286 Q N 0.506 120.374 119.800 0.113 0.000 2.377 286 Q HA 0.484 4.824 4.340 -0.002 0.000 0.271 286 Q C -0.923 175.215 176.000 0.230 0.000 1.077 286 Q CA -0.495 55.392 55.803 0.140 0.000 0.820 286 Q CB 2.466 31.288 28.738 0.139 0.000 1.347 286 Q HN 0.031 nan 8.270 nan 0.000 0.444 287 L N 1.127 122.462 121.223 0.187 0.000 2.344 287 L HA 0.705 5.044 4.340 -0.002 0.000 0.272 287 L C -0.532 176.415 176.870 0.128 0.000 1.035 287 L CA -1.148 53.834 54.840 0.238 0.000 0.807 287 L CB 1.452 43.590 42.059 0.132 0.000 1.237 287 L HN 0.284 nan 8.230 nan 0.000 0.442 288 V N 0.289 120.255 119.914 0.085 0.000 2.604 288 V HA 0.464 4.583 4.120 -0.002 0.000 0.305 288 V C -0.423 175.537 176.094 -0.222 0.000 1.043 288 V CA -0.528 61.608 62.300 -0.273 0.000 0.888 288 V CB 1.962 33.394 31.823 -0.651 0.000 0.995 288 V HN 0.875 nan 8.190 nan 0.000 0.429 289 c N 3.338 121.721 118.600 -0.362 0.000 2.561 289 c HA 0.687 5.257 4.570 -0.002 0.000 0.319 289 c C -0.703 173.217 174.090 -0.284 0.000 1.198 289 c CA -0.982 55.262 56.329 -0.142 0.000 1.665 289 c CB 1.490 43.954 42.510 -0.077 0.000 2.258 289 c HN 0.870 nan 8.230 nan 0.000 0.493 290 W N 0.832 122.168 121.300 0.059 0.000 2.844 290 W HA 0.386 5.045 4.660 -0.002 0.000 0.340 290 W C -0.721 175.813 176.519 0.025 0.000 1.093 290 W CA -0.427 56.938 57.345 0.034 0.000 1.212 290 W CB 1.461 30.939 29.460 0.030 0.000 1.422 290 W HN 0.734 nan 8.180 nan 0.000 0.515 291 Q N 1.312 121.241 119.800 0.216 0.000 2.315 291 Q HA 0.270 4.609 4.340 -0.002 0.000 0.289 291 Q C 0.447 176.538 176.000 0.151 0.000 1.044 291 Q CA 0.108 55.992 55.803 0.136 0.000 0.920 291 Q CB 0.137 28.930 28.738 0.092 0.000 1.214 291 Q HN 0.376 nan 8.270 nan 0.000 0.392 292 A N 2.470 125.357 122.820 0.112 0.000 2.600 292 A HA 0.300 4.619 4.320 -0.002 0.000 0.244 292 A C 1.479 179.126 177.584 0.105 0.000 1.016 292 A CA 0.723 52.825 52.037 0.108 0.000 0.778 292 A CB -1.069 17.977 19.000 0.076 0.000 0.920 292 A HN 1.365 nan 8.150 nan 0.000 0.513 293 G N 1.660 110.533 108.800 0.122 0.000 2.179 293 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 293 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 293 G C 0.854 175.796 174.900 0.069 0.000 0.977 293 G CA 1.275 46.438 45.100 0.106 0.000 0.641 293 G HN 2.259 nan 8.290 nan 0.000 0.533 294 T N -1.885 112.699 114.554 0.050 0.000 3.092 294 T HA 0.399 4.748 4.350 -0.002 0.000 0.258 294 T C 0.856 175.427 174.700 -0.216 0.000 1.031 294 T CA 0.942 63.040 62.100 -0.003 0.000 0.925 294 T CB 0.287 69.206 68.868 0.085 0.000 1.036 294 T HN 0.355 nan 8.240 nan 0.000 0.544 295 T N 6.105 120.395 114.554 -0.440 0.000 2.793 295 T HA 0.196 4.545 4.350 -0.002 0.000 0.289 295 T C -2.254 171.771 174.700 -1.124 0.000 0.956 295 T CA -0.678 60.697 62.100 -1.208 0.000 1.177 295 T CB 0.760 68.678 68.868 -1.584 0.000 0.897 295 T HN 0.253 nan 8.240 nan 0.000 0.533 296 P HA 0.104 nan 4.420 nan 0.000 0.230 296 P C 0.244 177.380 177.300 -0.273 0.000 1.791 296 P CA -0.369 62.466 63.100 -0.441 0.000 1.020 296 P CB -0.273 31.256 31.700 -0.284 0.000 1.977 297 W N 2.279 123.528 121.300 -0.086 0.000 2.305 297 W HA -0.310 4.349 4.660 -0.002 0.000 0.308 297 W C 2.040 178.614 176.519 0.091 0.000 1.226 297 W CA 1.503 58.862 57.345 0.024 0.000 1.253 297 W CB -1.580 27.854 29.460 -0.044 0.000 1.146 297 W HN 0.293 nan 8.180 nan 0.000 0.507 298 N N 1.577 120.406 118.700 0.215 0.000 2.247 298 N HA -0.259 4.480 4.740 -0.002 0.000 0.189 298 N C 1.370 176.889 175.510 0.015 0.000 1.009 298 N CA 2.216 55.305 53.050 0.065 0.000 0.872 298 N CB -1.360 37.072 38.487 -0.091 0.000 0.980 298 N HN 0.460 nan 8.380 nan 0.000 0.436 299 I N -4.349 116.184 120.570 -0.061 0.000 2.928 299 I HA 0.199 4.368 4.170 -0.002 0.000 0.266 299 I C -0.328 175.683 176.117 -0.176 0.000 1.234 299 I CA 0.122 61.315 61.300 -0.179 0.000 1.483 299 I CB -0.189 37.626 38.000 -0.308 0.000 1.097 299 I HN -0.166 nan 8.210 nan 0.000 0.455 300 F N 3.251 123.291 119.950 0.151 0.000 2.399 300 F HA 0.577 5.103 4.527 -0.002 0.000 0.334 300 F C -2.038 173.905 175.800 0.238 0.000 1.097 300 F CA -2.827 55.316 58.000 0.238 0.000 1.076 300 F CB 0.418 39.567 39.000 0.249 0.000 1.162 300 F HN -0.155 nan 8.300 nan 0.000 0.495 301 P HA 0.235 nan 4.420 nan 0.000 0.276 301 P C -0.832 176.685 177.300 0.360 0.000 1.252 301 P CA -0.351 62.937 63.100 0.313 0.000 0.802 301 P CB 1.380 33.208 31.700 0.213 0.000 1.035 302 V N -0.663 119.388 119.914 0.229 0.000 2.785 302 V HA 0.505 4.624 4.120 -0.002 0.000 0.300 302 V C 0.083 176.258 176.094 0.135 0.000 1.062 302 V CA -0.538 61.886 62.300 0.206 0.000 1.029 302 V CB 0.373 32.274 31.823 0.129 0.000 1.024 302 V HN 0.292 nan 8.190 nan 0.000 0.477 303 I N 2.727 123.363 120.570 0.109 0.000 2.465 303 I HA 0.489 4.658 4.170 -0.002 0.000 0.291 303 I C -0.105 175.995 176.117 -0.029 0.000 1.014 303 I CA -0.229 61.072 61.300 0.002 0.000 1.093 303 I CB 2.107 40.063 38.000 -0.073 0.000 1.267 303 I HN 0.699 nan 8.210 nan 0.000 0.431 304 S N 6.854 122.507 115.700 -0.078 0.000 2.478 304 S HA 0.622 5.091 4.470 -0.002 0.000 0.312 304 S C -0.466 174.021 174.600 -0.189 0.000 1.094 304 S CA -0.627 57.477 58.200 -0.160 0.000 1.081 304 S CB 1.321 64.405 63.200 -0.193 0.000 1.007 304 S HN 0.346 nan 8.310 nan 0.000 0.475 305 L N 3.670 124.721 121.223 -0.286 0.000 2.287 305 L HA 0.492 4.831 4.340 -0.002 0.000 0.287 305 L C -1.242 175.372 176.870 -0.425 0.000 1.022 305 L CA -0.788 53.867 54.840 -0.307 0.000 0.814 305 L CB 0.646 42.507 42.059 -0.329 0.000 1.217 305 L HN 0.609 nan 8.230 nan 0.000 0.420 306 Y N 3.834 123.875 120.300 -0.432 0.000 2.313 306 Y HA 0.488 5.037 4.550 -0.001 0.000 0.332 306 Y C 0.114 175.724 175.900 -0.483 0.000 1.071 306 Y CA -0.307 57.514 58.100 -0.465 0.000 1.169 306 Y CB 1.171 39.417 38.460 -0.358 0.000 1.192 306 Y HN 0.370 nan 8.280 nan 0.000 0.487 307 L N 4.101 124.963 121.223 -0.602 0.000 2.334 307 L HA 0.471 4.810 4.340 -0.002 0.000 0.273 307 L C 0.044 176.717 176.870 -0.329 0.000 1.013 307 L CA -1.065 53.445 54.840 -0.550 0.000 0.816 307 L CB 1.741 43.267 42.059 -0.890 0.000 1.278 307 L HN 0.618 nan 8.230 nan 0.000 0.431 308 M N 1.637 121.185 119.600 -0.087 0.000 2.260 308 M HA 0.148 4.627 4.480 -0.002 0.000 0.348 308 M C 0.528 176.940 176.300 0.188 0.000 1.342 308 M CA 0.402 55.734 55.300 0.054 0.000 1.040 308 M CB 0.580 33.228 32.600 0.079 0.000 1.810 308 M HN 0.728 nan 8.290 nan 0.000 0.453 309 G N 3.322 112.282 108.800 0.267 0.000 2.525 309 G HA2 0.225 4.184 3.960 -0.002 0.000 0.287 309 G HA3 0.225 4.184 3.960 -0.002 0.000 0.287 309 G C 0.015 175.078 174.900 0.270 0.000 1.350 309 G CA -0.397 44.945 45.100 0.403 0.000 1.039 309 G HN 0.874 nan 8.290 nan 0.000 0.513 310 E N -1.627 118.718 120.200 0.242 0.000 2.474 310 E HA 0.125 4.474 4.350 -0.002 0.000 0.194 310 E C 0.067 176.733 176.600 0.109 0.000 1.041 310 E CA 0.044 56.535 56.400 0.151 0.000 0.874 310 E CB 0.793 30.558 29.700 0.110 0.000 0.914 310 E HN 0.044 nan 8.360 nan 0.000 0.498 311 V N 1.429 121.420 119.914 0.127 0.000 2.667 311 V HA 0.114 4.233 4.120 -0.002 0.000 0.308 311 V C 0.297 176.450 176.094 0.098 0.000 1.048 311 V CA -0.746 61.611 62.300 0.096 0.000 0.928 311 V CB 1.929 33.807 31.823 0.092 0.000 1.004 311 V HN 0.021 nan 8.190 nan 0.000 0.444 312 T N 4.977 119.575 114.554 0.073 0.000 2.819 312 T HA -0.030 4.319 4.350 -0.002 0.000 0.282 312 T C 0.927 175.671 174.700 0.075 0.000 1.013 312 T CA 0.846 62.985 62.100 0.066 0.000 1.159 312 T CB -0.406 68.492 68.868 0.049 0.000 1.007 312 T HN 0.853 nan 8.240 nan 0.000 0.514 313 N N 0.559 119.304 118.700 0.076 0.000 2.828 313 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 313 N C -0.084 175.489 175.510 0.105 0.000 1.044 313 N CA 0.984 54.080 53.050 0.077 0.000 0.851 313 N CB -0.529 37.995 38.487 0.061 0.000 1.136 313 N HN 0.775 nan 8.380 nan 0.000 0.572 314 Q N 1.135 121.014 119.800 0.132 0.000 2.316 314 Q HA 0.566 4.906 4.340 -0.002 0.000 0.264 314 Q C -0.427 175.707 176.000 0.223 0.000 0.987 314 Q CA -0.180 55.730 55.803 0.178 0.000 0.852 314 Q CB 1.687 30.537 28.738 0.188 0.000 1.287 314 Q HN 0.303 nan 8.270 nan 0.000 0.448 315 S N 2.866 118.724 115.700 0.262 0.000 2.704 315 S HA 0.884 5.353 4.470 -0.002 0.000 0.296 315 S C -0.613 174.203 174.600 0.360 0.000 1.138 315 S CA -0.686 57.678 58.200 0.273 0.000 0.875 315 S CB 1.287 64.606 63.200 0.199 0.000 1.151 315 S HN 0.591 nan 8.310 nan 0.000 0.500 316 F N -1.349 118.641 119.950 0.067 0.000 2.692 316 F HA 0.875 5.401 4.527 -0.002 0.000 0.320 316 F C -0.731 174.902 175.800 -0.279 0.000 1.123 316 F CA -1.339 56.563 58.000 -0.164 0.000 0.961 316 F CB 1.404 40.072 39.000 -0.553 0.000 1.383 316 F HN 0.938 nan 8.300 nan 0.000 0.483 317 R N 2.051 122.317 120.500 -0.391 0.000 2.686 317 R HA 0.803 5.142 4.340 -0.002 0.000 0.286 317 R C -1.575 174.434 176.300 -0.486 0.000 0.969 317 R CA -0.891 54.742 56.100 -0.778 0.000 0.898 317 R CB 2.414 31.864 30.300 -1.416 0.000 1.183 317 R HN 1.012 nan 8.270 nan 0.000 0.456 318 I N -0.411 119.817 120.570 -0.570 0.000 2.441 318 I HA 0.530 4.699 4.170 -0.002 0.000 0.295 318 I C -1.068 174.908 176.117 -0.234 0.000 0.994 318 I CA -0.665 60.349 61.300 -0.477 0.000 1.144 318 I CB 2.471 39.893 38.000 -0.962 0.000 1.314 318 I HN 0.522 nan 8.210 nan 0.000 0.445 319 T N 7.532 122.106 114.554 0.033 0.000 2.812 319 T HA 0.627 4.976 4.350 -0.002 0.000 0.282 319 T C -0.197 174.634 174.700 0.219 0.000 0.990 319 T CA -0.433 61.709 62.100 0.070 0.000 0.960 319 T CB 1.499 70.380 68.868 0.021 0.000 0.948 319 T HN 0.659 nan 8.240 nan 0.000 0.438 320 I N 0.888 121.556 120.570 0.164 0.000 2.603 320 I HA 0.717 4.886 4.170 -0.002 0.000 0.300 320 I C -0.917 175.293 176.117 0.155 0.000 1.017 320 I CA -1.285 60.106 61.300 0.151 0.000 1.098 320 I CB 1.238 39.349 38.000 0.184 0.000 1.279 320 I HN 0.426 nan 8.210 nan 0.000 0.437 321 L N 4.586 125.844 121.223 0.058 0.000 2.387 321 L HA 0.508 4.847 4.340 -0.002 0.000 0.266 321 L C -1.394 175.382 176.870 -0.157 0.000 1.059 321 L CA -1.754 53.091 54.840 0.008 0.000 0.801 321 L CB 1.060 43.061 42.059 -0.096 0.000 1.223 321 L HN 0.447 nan 8.230 nan 0.000 0.456 322 P HA -0.202 nan 4.420 nan 0.000 0.217 322 P C 1.000 177.908 177.300 -0.653 0.000 1.148 322 P CA 1.274 63.791 63.100 -0.972 0.000 0.828 322 P CB 0.240 31.750 31.700 -0.317 0.000 0.783 323 Q N -0.301 119.096 119.800 -0.672 0.000 2.234 323 Q HA -0.184 4.155 4.340 -0.002 0.000 0.206 323 Q C 2.376 178.140 176.000 -0.394 0.000 0.980 323 Q CA 1.601 56.892 55.803 -0.854 0.000 0.869 323 Q CB -0.588 27.582 28.738 -0.946 0.000 0.912 323 Q HN 0.487 nan 8.270 nan 0.000 0.436 324 Q N -1.357 118.275 119.800 -0.279 0.000 2.165 324 Q HA -0.080 4.259 4.340 -0.002 0.000 0.197 324 Q C 1.391 177.377 176.000 -0.023 0.000 0.952 324 Q CA 1.156 56.894 55.803 -0.108 0.000 0.848 324 Q CB 0.070 28.781 28.738 -0.046 0.000 0.931 324 Q HN 0.690 nan 8.270 nan 0.000 0.470 325 Y N -1.104 119.169 120.300 -0.045 0.000 2.482 325 Y HA 0.349 4.898 4.550 -0.001 0.000 0.270 325 Y C 0.161 176.025 175.900 -0.059 0.000 1.152 325 Y CA -0.250 57.801 58.100 -0.081 0.000 1.292 325 Y CB 0.073 38.464 38.460 -0.114 0.000 1.070 325 Y HN -0.175 nan 8.280 nan 0.000 0.528 326 L N 3.542 124.688 121.223 -0.129 0.000 2.277 326 L HA 0.487 4.826 4.340 -0.002 0.000 0.284 326 L C -0.314 176.700 176.870 0.241 0.000 1.028 326 L CA -0.506 54.365 54.840 0.052 0.000 0.835 326 L CB 1.058 43.033 42.059 -0.140 0.000 1.215 326 L HN 0.084 nan 8.230 nan 0.000 0.425 327 R N 4.345 125.015 120.500 0.283 0.000 2.312 327 R HA 0.392 4.731 4.340 -0.002 0.000 0.311 327 R C -2.403 174.090 176.300 0.321 0.000 1.004 327 R CA -1.860 54.404 56.100 0.273 0.000 0.902 327 R CB 1.253 31.635 30.300 0.138 0.000 1.073 327 R HN 0.291 nan 8.270 nan 0.000 0.457 328 P HA 0.012 nan 4.420 nan 0.000 0.271 328 P C -0.151 177.125 177.300 -0.040 0.000 1.220 328 P CA 0.010 63.063 63.100 -0.079 0.000 0.768 328 P CB 0.883 32.556 31.700 -0.044 0.000 0.848 336 Q N 0.836 120.643 119.800 0.011 0.000 2.389 336 Q HA 0.121 4.460 4.340 -0.002 0.000 0.204 336 Q C -0.662 175.357 176.000 0.031 0.000 0.944 336 Q CA 0.880 56.695 55.803 0.020 0.000 0.908 336 Q CB 0.141 28.887 28.738 0.014 0.000 1.002 336 Q HN 0.483 nan 8.270 nan 0.000 0.493 337 D N 0.279 120.693 120.400 0.023 0.000 2.350 337 D HA 0.182 4.821 4.640 -0.002 0.000 0.245 337 D C -1.365 174.953 176.300 0.030 0.000 1.036 337 D CA -0.556 53.467 54.000 0.037 0.000 0.848 337 D CB 1.500 42.305 40.800 0.009 0.000 1.307 337 D HN -0.159 nan 8.370 nan 0.000 0.469 338 D N 1.364 121.811 120.400 0.077 0.000 2.412 338 D HA 0.234 4.873 4.640 -0.002 0.000 0.224 338 D C -0.634 175.613 176.300 -0.089 0.000 1.093 338 D CA -0.275 53.720 54.000 -0.008 0.000 0.850 338 D CB 0.526 41.413 40.800 0.144 0.000 1.046 338 D HN 0.240 nan 8.370 nan 0.000 0.507 339 c N 3.011 121.477 118.600 -0.223 0.000 2.388 339 c HA 0.459 5.029 4.570 -0.002 0.000 0.362 339 c C -0.189 173.699 174.090 -0.338 0.000 1.266 339 c CA -0.621 55.621 56.329 -0.145 0.000 2.028 339 c CB -0.839 41.633 42.510 -0.064 0.000 2.440 339 c HN 0.482 nan 8.230 nan 0.000 0.547 340 Y N 0.938 121.387 120.300 0.250 0.000 2.499 340 Y HA 0.528 5.077 4.550 -0.002 0.000 0.347 340 Y C 0.143 176.223 175.900 0.299 0.000 0.987 340 Y CA -0.717 57.552 58.100 0.282 0.000 1.044 340 Y CB 1.285 39.958 38.460 0.354 0.000 1.245 340 Y HN 0.542 nan 8.280 nan 0.000 0.461 341 K N 2.566 123.174 120.400 0.347 0.000 2.221 341 K HA 0.390 4.709 4.320 -0.002 0.000 0.258 341 K C -1.393 175.278 176.600 0.119 0.000 0.944 341 K CA -0.753 55.648 56.287 0.190 0.000 0.823 341 K CB 0.911 33.477 32.500 0.110 0.000 1.113 341 K HN 0.604 nan 8.250 nan 0.000 0.431 342 F N 3.620 123.351 119.950 -0.364 0.000 2.533 342 F HA 0.229 4.755 4.527 -0.002 0.000 0.378 342 F C 0.232 175.998 175.800 -0.056 0.000 1.070 342 F CA -0.164 57.641 58.000 -0.325 0.000 1.172 342 F CB 0.659 39.227 39.000 -0.719 0.000 1.085 342 F HN 0.639 nan 8.300 nan 0.000 0.552 343 A N 7.896 130.543 122.820 -0.288 0.000 2.684 343 A HA 0.403 4.722 4.320 -0.002 0.000 0.288 343 A C 0.047 177.447 177.584 -0.306 0.000 1.337 343 A CA -0.288 51.634 52.037 -0.192 0.000 0.946 343 A CB -1.031 17.942 19.000 -0.045 0.000 1.093 343 A HN 0.628 nan 8.150 nan 0.000 0.543 344 I N 1.402 121.570 120.570 -0.669 0.000 2.378 344 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 344 I C 0.201 176.306 176.117 -0.020 0.000 0.992 344 I CA -0.287 60.770 61.300 -0.406 0.000 1.154 344 I CB 2.059 39.701 38.000 -0.597 0.000 1.315 344 I HN 0.332 nan 8.210 nan 0.000 0.448 345 S N 4.581 120.314 115.700 0.055 0.000 2.697 345 S HA 0.586 5.055 4.470 -0.002 0.000 0.289 345 S C -0.925 173.506 174.600 -0.283 0.000 1.149 345 S CA -0.969 57.184 58.200 -0.080 0.000 0.850 345 S CB 1.852 64.991 63.200 -0.101 0.000 1.151 345 S HN 0.637 nan 8.310 nan 0.000 0.491 346 Q N 0.165 119.584 119.800 -0.635 0.000 2.214 346 Q HA 0.760 5.099 4.340 -0.002 0.000 0.251 346 Q C -0.644 175.234 176.000 -0.203 0.000 0.936 346 Q CA -0.669 54.843 55.803 -0.483 0.000 0.894 346 Q CB 1.520 29.833 28.738 -0.709 0.000 1.252 346 Q HN 0.647 nan 8.270 nan 0.000 0.448 347 S N 0.269 115.908 115.700 -0.100 0.000 2.549 347 S HA 0.394 4.863 4.470 -0.002 0.000 0.280 347 S C -0.313 174.273 174.600 -0.024 0.000 1.109 347 S CA -0.229 57.936 58.200 -0.058 0.000 0.905 347 S CB 1.729 64.901 63.200 -0.047 0.000 1.081 347 S HN 0.757 nan 8.310 nan 0.000 0.477 348 S N 1.032 116.718 115.700 -0.023 0.000 2.554 348 S HA 0.154 4.623 4.470 -0.002 0.000 0.226 348 S C 0.692 175.268 174.600 -0.041 0.000 0.980 348 S CA 0.344 58.543 58.200 -0.002 0.000 0.939 348 S CB -0.177 63.031 63.200 0.014 0.000 0.832 348 S HN 0.928 nan 8.310 nan 0.000 0.486 349 T N -1.688 112.824 114.554 -0.070 0.000 3.380 349 T HA 0.631 4.980 4.350 -0.002 0.000 0.289 349 T C 0.776 175.383 174.700 -0.156 0.000 1.012 349 T CA 0.007 62.038 62.100 -0.113 0.000 0.944 349 T CB -0.009 68.802 68.868 -0.095 0.000 1.172 349 T HN 1.204 nan 8.240 nan 0.000 0.502 350 G N 1.068 109.788 108.800 -0.133 0.000 2.631 350 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.504 350 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.504 350 G C -0.462 174.403 174.900 -0.058 0.000 1.306 350 G CA -0.662 44.374 45.100 -0.106 0.000 0.897 350 G HN 0.501 nan 8.290 nan 0.000 0.520 351 T N 0.076 114.616 114.554 -0.023 0.000 2.884 351 T HA 0.494 4.843 4.350 -0.002 0.000 0.298 351 T C 0.359 175.032 174.700 -0.045 0.000 0.998 351 T CA 0.128 62.224 62.100 -0.007 0.000 1.124 351 T CB 1.335 70.218 68.868 0.024 0.000 0.931 351 T HN 1.123 nan 8.240 nan 0.000 0.531 352 V N 5.113 125.004 119.914 -0.037 0.000 2.376 352 V HA 0.297 4.416 4.120 -0.002 0.000 0.287 352 V C 0.057 176.150 176.094 -0.001 0.000 1.015 352 V CA -0.684 61.593 62.300 -0.038 0.000 0.834 352 V CB 1.292 33.080 31.823 -0.058 0.000 1.001 352 V HN 0.910 nan 8.190 nan 0.000 0.428 353 M N 4.671 124.287 119.600 0.027 0.000 2.775 353 M HA 0.332 4.811 4.480 -0.002 0.000 0.313 353 M C 1.047 177.399 176.300 0.087 0.000 1.429 353 M CA 0.234 55.568 55.300 0.057 0.000 1.494 353 M CB 0.224 32.871 32.600 0.078 0.000 1.274 353 M HN 0.806 nan 8.290 nan 0.000 0.491 354 G N 0.807 109.647 108.800 0.066 0.000 2.531 354 G HA2 0.483 4.442 3.960 -0.002 0.000 0.253 354 G HA3 0.483 4.442 3.960 -0.002 0.000 0.253 354 G C 0.876 175.836 174.900 0.100 0.000 1.439 354 G CA 0.046 45.190 45.100 0.072 0.000 1.056 354 G HN 0.662 nan 8.290 nan 0.000 0.555 355 A N -1.072 121.809 122.820 0.102 0.000 2.015 355 A HA 0.037 4.356 4.320 -0.002 0.000 0.219 355 A C 2.557 180.210 177.584 0.115 0.000 1.163 355 A CA 2.388 54.502 52.037 0.129 0.000 0.646 355 A CB -0.855 18.267 19.000 0.204 0.000 0.806 355 A HN 1.352 nan 8.150 nan 0.000 0.448 356 V N -0.974 118.996 119.914 0.094 0.000 2.469 356 V HA -0.201 3.918 4.120 -0.002 0.000 0.251 356 V C 1.973 178.128 176.094 0.103 0.000 1.064 356 V CA 2.096 64.445 62.300 0.082 0.000 1.066 356 V CB -0.624 31.238 31.823 0.065 0.000 0.667 356 V HN 0.452 nan 8.190 nan 0.000 0.461 357 I N -0.296 120.357 120.570 0.139 0.000 2.277 357 I HA -0.092 4.078 4.170 -0.002 0.000 0.243 357 I C 2.752 179.080 176.117 0.352 0.000 1.094 357 I CA 2.008 63.448 61.300 0.235 0.000 1.393 357 I CB -0.864 37.247 38.000 0.185 0.000 1.078 357 I HN 0.336 nan 8.210 nan 0.000 0.417 358 M N 0.313 120.071 119.600 0.263 0.000 2.159 358 M HA -0.195 4.285 4.480 -0.002 0.000 0.263 358 M C 1.999 178.384 176.300 0.142 0.000 1.063 358 M CA 1.612 57.068 55.300 0.260 0.000 1.110 358 M CB -0.565 32.119 32.600 0.140 0.000 1.374 358 M HN 0.204 nan 8.290 nan 0.000 0.411 359 E N 0.295 120.521 120.200 0.043 0.000 2.209 359 E HA -0.148 4.202 4.350 -0.002 0.000 0.196 359 E C 2.019 178.512 176.600 -0.178 0.000 0.993 359 E CA 1.019 57.393 56.400 -0.044 0.000 0.819 359 E CB -0.320 29.382 29.700 0.003 0.000 0.745 359 E HN 0.642 nan 8.360 nan 0.000 0.477 360 G N -0.158 108.398 108.800 -0.407 0.000 2.679 360 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.212 360 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.212 360 G C 0.147 174.417 174.900 -1.049 0.000 1.137 360 G CA 0.239 44.764 45.100 -0.958 0.000 0.787 360 G HN 0.032 nan 8.290 nan 0.000 0.534 361 F N -2.837 117.157 119.950 0.073 0.000 2.613 361 F HA 0.419 4.945 4.527 -0.001 0.000 0.310 361 F C -0.964 174.892 175.800 0.093 0.000 1.085 361 F CA -1.688 56.374 58.000 0.103 0.000 0.945 361 F CB 1.517 40.630 39.000 0.189 0.000 1.298 361 F HN -0.128 nan 8.300 nan 0.000 0.455 362 Y N 2.704 123.076 120.300 0.121 0.000 2.404 362 Y HA 0.596 5.145 4.550 -0.001 0.000 0.344 362 Y C -0.844 174.927 175.900 -0.215 0.000 0.995 362 Y CA -1.166 56.904 58.100 -0.050 0.000 1.201 362 Y CB 0.617 39.034 38.460 -0.070 0.000 1.151 362 Y HN 0.291 nan 8.280 nan 0.000 0.517 363 V N 7.507 127.105 119.914 -0.527 0.000 2.384 363 V HA 0.344 4.463 4.120 -0.002 0.000 0.287 363 V C -0.621 174.892 176.094 -0.969 0.000 1.020 363 V CA -1.011 60.785 62.300 -0.840 0.000 0.850 363 V CB 1.397 32.797 31.823 -0.705 0.000 0.987 363 V HN 0.515 nan 8.190 nan 0.000 0.436 364 V N 5.706 124.972 119.914 -1.081 0.000 2.350 364 V HA 0.401 4.520 4.120 -0.002 0.000 0.276 364 V C -0.351 175.202 176.094 -0.902 0.000 1.028 364 V CA -0.280 61.512 62.300 -0.847 0.000 0.860 364 V CB 1.048 32.491 31.823 -0.634 0.000 0.990 364 V HN 0.723 nan 8.190 nan 0.000 0.453 365 F N 2.914 122.324 119.950 -0.901 0.000 2.499 365 F HA 0.263 4.789 4.527 -0.002 0.000 0.353 365 F C 0.850 176.252 175.800 -0.664 0.000 1.196 365 F CA -0.438 56.947 58.000 -1.024 0.000 1.244 365 F CB 0.340 38.136 39.000 -2.006 0.000 1.577 365 F HN 0.435 nan 8.300 nan 0.000 0.614 366 D N 2.516 122.761 120.400 -0.259 0.000 2.508 366 D HA 0.088 4.727 4.640 -0.002 0.000 0.224 366 D C 1.412 177.711 176.300 -0.002 0.000 1.171 366 D CA 0.131 54.062 54.000 -0.114 0.000 1.006 366 D CB 0.272 41.016 40.800 -0.094 0.000 1.073 366 D HN 0.411 nan 8.370 nan 0.000 0.513 367 R N 1.692 122.224 120.500 0.054 0.000 2.092 367 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 367 R C 2.130 178.531 176.300 0.168 0.000 1.119 367 R CA 1.306 57.534 56.100 0.213 0.000 0.970 367 R CB -0.007 30.455 30.300 0.270 0.000 0.864 367 R HN 0.383 nan 8.270 nan 0.000 0.440 368 A N 1.192 124.082 122.820 0.116 0.000 1.908 368 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 368 A C 1.707 179.316 177.584 0.041 0.000 1.181 368 A CA 1.378 53.466 52.037 0.085 0.000 0.627 368 A CB -0.219 18.823 19.000 0.070 0.000 0.818 368 A HN 0.221 nan 8.150 nan 0.000 0.445 369 R N -1.017 119.485 120.500 0.004 0.000 2.552 369 R HA 0.201 4.540 4.340 -0.002 0.000 0.314 369 R C -0.505 175.790 176.300 -0.009 0.000 1.041 369 R CA -0.142 55.938 56.100 -0.033 0.000 1.076 369 R CB 0.114 30.345 30.300 -0.114 0.000 1.290 369 R HN 0.409 nan 8.270 nan 0.000 0.563 370 K N 1.771 122.201 120.400 0.050 0.000 3.278 370 K HA -0.253 4.066 4.320 -0.002 0.000 0.270 370 K C -0.645 176.007 176.600 0.087 0.000 0.955 370 K CA 1.027 57.367 56.287 0.089 0.000 0.723 370 K CB -1.229 31.305 32.500 0.056 0.000 1.382 370 K HN 0.490 nan 8.250 nan 0.000 0.461 371 R N -0.778 119.768 120.500 0.075 0.000 2.680 371 R HA 0.651 4.990 4.340 -0.002 0.000 0.269 371 R C -1.078 175.258 176.300 0.060 0.000 1.026 371 R CA -1.116 55.040 56.100 0.093 0.000 0.889 371 R CB 1.293 31.622 30.300 0.048 0.000 1.241 371 R HN 0.059 nan 8.270 nan 0.000 0.463 372 I N 1.218 121.821 120.570 0.054 0.000 2.406 372 I HA 0.466 4.635 4.170 -0.002 0.000 0.290 372 I C 0.140 176.105 176.117 -0.254 0.000 0.999 372 I CA -0.884 60.261 61.300 -0.258 0.000 1.124 372 I CB 2.288 40.043 38.000 -0.409 0.000 1.289 372 I HN 0.867 nan 8.210 nan 0.000 0.441 373 G N 5.234 113.640 108.800 -0.658 0.000 2.389 373 G HA2 0.723 4.682 3.960 -0.002 0.000 0.328 373 G HA3 0.723 4.682 3.960 -0.002 0.000 0.328 373 G C -1.308 173.001 174.900 -0.984 0.000 1.133 373 G CA -0.245 44.222 45.100 -1.055 0.000 0.891 373 G HN 0.333 nan 8.290 nan 0.000 0.485 374 F N 0.539 120.136 119.950 -0.587 0.000 2.529 374 F HA 0.719 5.245 4.527 -0.002 0.000 0.320 374 F C 0.419 176.044 175.800 -0.293 0.000 1.118 374 F CA -0.567 57.198 58.000 -0.391 0.000 0.915 374 F CB 2.675 41.478 39.000 -0.328 0.000 1.161 374 F HN 0.710 nan 8.300 nan 0.000 0.445 375 A N 1.641 124.470 122.820 0.014 0.000 2.515 375 A HA 0.779 5.098 4.320 -0.002 0.000 0.296 375 A C -1.281 176.516 177.584 0.355 0.000 1.094 375 A CA -0.877 51.238 52.037 0.129 0.000 0.718 375 A CB 1.191 20.144 19.000 -0.079 0.000 1.307 375 A HN 0.457 nan 8.150 nan 0.000 0.408 376 V N 1.710 121.836 119.914 0.353 0.000 2.557 376 V HA 0.170 4.290 4.120 -0.002 0.000 0.301 376 V C 1.220 177.448 176.094 0.224 0.000 1.026 376 V CA 0.483 62.962 62.300 0.298 0.000 1.137 376 V CB 1.009 32.934 31.823 0.171 0.000 0.917 376 V HN 0.913 nan 8.190 nan 0.000 0.484 377 S N 4.231 120.011 115.700 0.132 0.000 2.549 377 S HA 0.332 4.801 4.470 -0.002 0.000 0.279 377 S C 1.360 175.968 174.600 0.014 0.000 1.321 377 S CA -0.129 58.120 58.200 0.082 0.000 1.054 377 S CB 1.186 64.394 63.200 0.015 0.000 0.899 377 S HN 0.995 nan 8.310 nan 0.000 0.497 378 A N 3.885 126.703 122.820 -0.004 0.000 2.070 378 A HA 0.049 4.368 4.320 -0.002 0.000 0.220 378 A C 1.350 178.919 177.584 -0.026 0.000 1.159 378 A CA 1.098 53.114 52.037 -0.035 0.000 0.656 378 A CB -1.352 17.608 19.000 -0.067 0.000 0.800 378 A HN 1.060 nan 8.150 nan 0.000 0.453 383 D N -1.045 119.237 120.400 -0.197 0.000 2.723 383 D HA 0.171 4.810 4.640 -0.002 0.000 0.247 383 D C 0.966 177.166 176.300 -0.165 0.000 1.134 383 D CA -0.157 53.710 54.000 -0.222 0.000 1.099 383 D CB 0.695 41.459 40.800 -0.060 0.000 1.287 383 D HN 0.722 nan 8.370 nan 0.000 0.634 384 E N -1.020 119.005 120.200 -0.292 0.000 2.442 384 E HA 0.049 4.398 4.350 -0.002 0.000 0.195 384 E C 0.715 177.024 176.600 -0.486 0.000 1.030 384 E CA 0.369 56.506 56.400 -0.438 0.000 0.869 384 E CB -0.386 28.944 29.700 -0.616 0.000 0.857 384 E HN 0.434 nan 8.360 nan 0.000 0.505 385 F N 0.832 120.807 119.950 0.042 0.000 2.559 385 F HA 0.380 4.906 4.527 -0.002 0.000 0.286 385 F C 1.117 176.949 175.800 0.053 0.000 1.108 385 F CA -0.301 57.727 58.000 0.047 0.000 1.436 385 F CB 0.551 39.580 39.000 0.048 0.000 1.130 385 F HN -0.242 nan 8.300 nan 0.000 0.584 386 R N -0.797 119.832 120.500 0.215 0.000 2.740 386 R HA 0.556 4.895 4.340 -0.002 0.000 0.273 386 R C -1.096 175.275 176.300 0.118 0.000 0.998 386 R CA -0.607 55.583 56.100 0.149 0.000 0.900 386 R CB 2.253 32.640 30.300 0.146 0.000 1.223 386 R HN -0.186 nan 8.270 nan 0.000 0.466 387 T N 0.050 114.642 114.554 0.064 0.000 2.909 387 T HA 0.622 4.971 4.350 -0.002 0.000 0.299 387 T C -0.783 173.907 174.700 -0.017 0.000 1.073 387 T CA -0.429 61.667 62.100 -0.008 0.000 0.999 387 T CB 1.514 70.310 68.868 -0.121 0.000 1.098 387 T HN 0.679 nan 8.240 nan 0.000 0.477 388 A N 2.169 124.949 122.820 -0.067 0.000 2.483 388 A HA 0.680 4.999 4.320 -0.002 0.000 0.238 388 A C 0.452 178.070 177.584 0.055 0.000 1.070 388 A CA 0.214 52.223 52.037 -0.047 0.000 0.770 388 A CB -0.407 18.430 19.000 -0.272 0.000 1.008 388 A HN 1.433 nan 8.150 nan 0.000 0.497 389 A N 0.963 123.903 122.820 0.200 0.000 2.539 389 A HA 0.668 4.987 4.320 -0.002 0.000 0.296 389 A C -1.133 176.579 177.584 0.214 0.000 1.073 389 A CA -0.442 51.701 52.037 0.176 0.000 0.700 389 A CB 1.589 20.635 19.000 0.076 0.000 1.296 389 A HN 1.386 nan 8.150 nan 0.000 0.405 390 V N 1.558 121.550 119.914 0.130 0.000 2.443 390 V HA 0.551 4.670 4.120 -0.002 0.000 0.293 390 V C -0.509 175.504 176.094 -0.134 0.000 1.021 390 V CA -0.314 61.982 62.300 -0.007 0.000 0.848 390 V CB 1.202 33.075 31.823 0.084 0.000 0.998 390 V HN 0.953 nan 8.190 nan 0.000 0.424 391 E N 2.290 122.309 120.200 -0.301 0.000 2.317 391 E HA 0.850 5.199 4.350 -0.002 0.000 0.270 391 E C -0.024 176.156 176.600 -0.701 0.000 0.885 391 E CA -0.575 55.616 56.400 -0.348 0.000 0.760 391 E CB 2.864 32.536 29.700 -0.047 0.000 1.227 391 E HN 0.919 nan 8.360 nan 0.000 0.434 392 G N 1.660 109.854 108.800 -1.009 0.000 2.430 392 G HA2 0.409 4.368 3.960 -0.002 0.000 0.300 392 G HA3 0.409 4.368 3.960 -0.002 0.000 0.300 392 G C -2.945 171.577 174.900 -0.631 0.000 1.330 392 G CA -0.772 43.569 45.100 -1.264 0.000 0.813 392 G HN 0.375 nan 8.290 nan 0.000 0.487 393 P HA 0.730 nan 4.420 nan 0.000 0.282 393 P C -1.375 175.598 177.300 -0.545 0.000 1.259 393 P CA -0.479 62.451 63.100 -0.284 0.000 0.826 393 P CB 1.255 33.035 31.700 0.133 0.000 1.064 394 F N -0.825 119.159 119.950 0.057 0.000 2.556 394 F HA 0.405 4.931 4.527 -0.002 0.000 0.327 394 F C 0.259 176.105 175.800 0.077 0.000 1.059 394 F CA -1.111 56.936 58.000 0.078 0.000 0.953 394 F CB 1.655 40.742 39.000 0.145 0.000 1.227 394 F HN -0.067 nan 8.300 nan 0.000 0.478 395 V N 1.267 121.324 119.914 0.238 0.000 2.383 395 V HA 0.458 4.577 4.120 -0.002 0.000 0.275 395 V C -0.449 175.711 176.094 0.110 0.000 1.036 395 V CA -0.305 62.080 62.300 0.142 0.000 0.889 395 V CB 1.119 32.999 31.823 0.095 0.000 0.985 395 V HN 0.800 nan 8.190 nan 0.000 0.459 396 T N 6.463 121.070 114.554 0.088 0.000 2.949 396 T HA 0.571 4.920 4.350 -0.002 0.000 0.300 396 T C -0.415 174.306 174.700 0.035 0.000 0.988 396 T CA -0.407 61.715 62.100 0.037 0.000 0.993 396 T CB 1.019 69.902 68.868 0.024 0.000 0.984 396 T HN 0.322 nan 8.240 nan 0.000 0.442 397 L N 2.184 123.417 121.223 0.016 0.000 2.399 397 L HA 0.460 4.799 4.340 -0.002 0.000 0.265 397 L C 0.372 177.249 176.870 0.012 0.000 1.089 397 L CA -0.731 54.120 54.840 0.018 0.000 0.802 397 L CB 0.417 42.483 42.059 0.012 0.000 1.180 397 L HN 0.623 nan 8.230 nan 0.000 0.454 398 D N 0.821 121.230 120.400 0.015 0.000 2.811 398 D HA -0.230 4.409 4.640 -0.002 0.000 0.231 398 D C 1.162 177.471 176.300 0.016 0.000 1.157 398 D CA 0.901 54.908 54.000 0.012 0.000 0.716 398 D CB -0.612 40.190 40.800 0.002 0.000 1.077 398 D HN 0.585 nan 8.370 nan 0.000 0.428 399 M N -0.651 118.964 119.600 0.026 0.000 2.267 399 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 399 M C 2.010 178.333 176.300 0.037 0.000 1.063 399 M CA 1.358 56.678 55.300 0.033 0.000 1.090 399 M CB -0.080 32.548 32.600 0.046 0.000 1.392 399 M HN -0.076 nan 8.290 nan 0.000 0.422 400 E N 0.907 121.127 120.200 0.035 0.000 2.153 400 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 400 E C 1.259 177.876 176.600 0.029 0.000 0.988 400 E CA 1.155 57.575 56.400 0.035 0.000 0.811 400 E CB -0.119 29.599 29.700 0.030 0.000 0.746 400 E HN 0.353 nan 8.360 nan 0.000 0.466 401 D N -1.196 119.216 120.400 0.021 0.000 2.309 401 D HA -0.120 4.519 4.640 -0.002 0.000 0.212 401 D C 1.266 177.576 176.300 0.017 0.000 0.968 401 D CA 0.583 54.591 54.000 0.013 0.000 0.882 401 D CB -0.248 40.553 40.800 0.001 0.000 0.918 401 D HN 0.294 nan 8.370 nan 0.000 0.503 402 c N 0.341 118.958 118.600 0.028 0.000 2.481 402 c HA 0.248 4.817 4.570 -0.002 0.000 0.275 402 c C 1.672 175.799 174.090 0.060 0.000 1.419 402 c CA -0.146 56.206 56.329 0.038 0.000 1.773 402 c CB -1.044 41.501 42.510 0.057 0.000 1.862 402 c HN 0.238 nan 8.230 nan 0.000 0.530 403 G N 0.000 108.837 108.800 0.062 0.000 5.446 403 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 403 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 403 G CA 0.000 45.147 45.100 0.079 0.000 0.502 403 G HN 0.000 nan 8.290 nan 0.000 0.925