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 1gq2_1_K DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.559 176.600 -0.068 0.000 0.988 23 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 23 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 24 K N 0.025 120.371 120.400 -0.090 0.000 2.267 24 K HA 0.804 5.124 4.320 0.000 0.000 0.236 24 K C 0.489 176.973 176.600 -0.194 0.000 1.030 24 K CA 0.437 56.661 56.287 -0.105 0.000 0.930 24 K CB 0.955 33.420 32.500 -0.058 0.000 1.182 24 K HN 0.429 nan 8.250 nan 0.000 0.474 25 G N -0.210 108.479 108.800 -0.186 0.000 2.615 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 25 G C 0.509 175.268 174.900 -0.235 0.000 1.339 25 G CA 0.298 45.284 45.100 -0.189 0.000 0.884 25 G HN 0.681 nan 8.290 nan 0.000 0.559 26 Y N -0.922 119.330 120.300 -0.081 0.000 2.365 26 Y HA 0.116 4.666 4.550 0.000 0.000 0.287 26 Y C 2.277 178.141 175.900 -0.060 0.000 1.162 26 Y CA 1.825 59.879 58.100 -0.077 0.000 1.260 26 Y CB -0.461 37.963 38.460 -0.060 0.000 0.976 26 Y HN 0.540 nan 8.280 nan 0.000 0.548 27 E N 0.883 120.658 120.200 -0.708 0.000 2.204 27 E HA -0.099 4.251 4.350 0.000 0.000 0.195 27 E C 2.055 178.550 176.600 -0.176 0.000 0.990 27 E CA 1.034 57.178 56.400 -0.427 0.000 0.821 27 E CB -0.299 29.109 29.700 -0.488 0.000 0.750 27 E HN 0.443 nan 8.360 nan 0.000 0.477 28 V N 0.167 119.979 119.914 -0.170 0.000 2.548 28 V HA -0.167 3.953 4.120 0.000 0.000 0.249 28 V C 2.086 178.160 176.094 -0.034 0.000 1.055 28 V CA 1.128 63.373 62.300 -0.093 0.000 1.065 28 V CB -0.284 31.437 31.823 -0.171 0.000 0.681 28 V HN 0.299 nan 8.190 nan 0.000 0.462 29 L N -0.550 120.651 121.223 -0.037 0.000 2.291 29 L HA -0.058 4.282 4.340 0.000 0.000 0.214 29 L C 2.348 179.235 176.870 0.028 0.000 1.120 29 L CA 1.222 56.077 54.840 0.025 0.000 0.799 29 L CB -0.367 41.704 42.059 0.020 0.000 0.925 29 L HN 0.241 nan 8.230 nan 0.000 0.446 30 R N -0.837 119.674 120.500 0.020 0.000 2.334 30 R HA 0.032 4.372 4.340 0.000 0.000 0.216 30 R C -0.062 176.241 176.300 0.004 0.000 0.905 30 R CA -0.069 56.040 56.100 0.016 0.000 1.064 30 R CB 0.067 30.389 30.300 0.035 0.000 1.046 30 R HN 0.052 nan 8.270 nan 0.000 0.508 31 D N 1.348 121.755 120.400 0.011 0.000 2.443 31 D HA 0.104 4.744 4.640 0.000 0.000 0.221 31 D C -1.509 174.816 176.300 0.042 0.000 1.097 31 D CA -2.665 51.348 54.000 0.023 0.000 0.865 31 D CB 1.434 42.257 40.800 0.039 0.000 1.034 31 D HN -0.115 nan 8.370 nan 0.000 0.511 32 P HA -0.209 nan 4.420 nan 0.000 0.221 32 P C 1.155 178.502 177.300 0.077 0.000 1.145 32 P CA 1.012 64.130 63.100 0.031 0.000 0.795 32 P CB 0.089 31.784 31.700 -0.010 0.000 0.775 33 H N -0.101 118.966 119.070 -0.004 0.000 2.495 33 H HA 0.083 4.639 4.556 0.000 0.000 0.287 33 H C 1.706 177.079 175.328 0.075 0.000 1.033 33 H CA 0.822 56.862 56.048 -0.014 0.000 1.307 33 H CB 0.143 29.783 29.762 -0.203 0.000 1.401 33 H HN 0.146 nan 8.280 nan 0.000 0.555 34 L N -0.310 120.963 121.223 0.083 0.000 2.445 34 L HA 0.047 4.387 4.340 0.000 0.000 0.207 34 L C 1.175 178.087 176.870 0.070 0.000 1.053 34 L CA -0.053 54.892 54.840 0.176 0.000 0.841 34 L CB -0.212 42.000 42.059 0.256 0.000 1.074 34 L HN 0.113 nan 8.230 nan 0.000 0.479 35 N N 2.268 120.993 118.700 0.041 0.000 2.301 35 N HA -0.155 4.585 4.740 0.000 0.000 0.267 35 N C 0.443 175.795 175.510 -0.263 0.000 1.304 35 N CA 0.594 53.636 53.050 -0.012 0.000 0.851 35 N CB 0.594 39.096 38.487 0.025 0.000 1.070 35 N HN 0.191 nan 8.380 nan 0.000 0.483 36 K N 3.128 123.032 120.400 -0.827 0.000 2.358 36 K HA 0.093 4.414 4.320 0.000 0.000 0.200 36 K C 0.724 176.829 176.600 -0.825 0.000 1.030 36 K CA 0.382 55.929 56.287 -1.235 0.000 1.097 36 K CB -0.014 31.217 32.500 -2.115 0.000 0.862 36 K HN 0.850 nan 8.250 nan 0.000 0.534 40 F N 3.095 122.962 119.950 -0.138 0.000 2.578 40 F HA 0.324 4.851 4.527 0.000 0.000 0.381 40 F C 1.710 177.577 175.800 0.112 0.000 1.069 40 F CA 1.291 59.238 58.000 -0.090 0.000 1.231 40 F CB 0.903 39.815 39.000 -0.147 0.000 1.086 40 F HN 0.292 nan 8.300 nan 0.000 0.564 41 T N 1.811 116.559 114.554 0.325 0.000 2.828 41 T HA 0.103 4.453 4.350 0.000 0.000 0.290 41 T C 1.021 175.902 174.700 0.302 0.000 1.019 41 T CA -0.965 61.309 62.100 0.291 0.000 1.031 41 T CB 1.067 70.009 68.868 0.122 0.000 1.001 41 T HN 0.564 nan 8.240 nan 0.000 0.531 42 L N 0.635 121.980 121.223 0.203 0.000 2.042 42 L HA -0.034 4.306 4.340 0.000 0.000 0.210 42 L C 2.616 179.497 176.870 0.019 0.000 1.076 42 L CA 2.138 57.080 54.840 0.170 0.000 0.749 42 L CB -1.238 40.773 42.059 -0.081 0.000 0.893 42 L HN 0.988 nan 8.230 nan 0.000 0.432 43 E N -0.750 119.446 120.200 -0.007 0.000 2.110 43 E HA -0.240 4.110 4.350 0.000 0.000 0.193 43 E C 1.963 178.575 176.600 0.020 0.000 0.988 43 E CA 1.373 57.766 56.400 -0.012 0.000 0.804 43 E CB -0.025 29.672 29.700 -0.006 0.000 0.745 43 E HN 0.677 nan 8.360 nan 0.000 0.458 44 E N 0.043 120.287 120.200 0.073 0.000 2.072 44 E HA -0.169 4.182 4.350 0.000 0.000 0.191 44 E C 2.259 178.830 176.600 -0.047 0.000 0.985 44 E CA 0.832 57.282 56.400 0.083 0.000 0.801 44 E CB -0.021 29.814 29.700 0.224 0.000 0.750 44 E HN 0.218 nan 8.360 nan 0.000 0.452 45 R N 0.893 121.371 120.500 -0.036 0.000 2.081 45 R HA -0.155 4.185 4.340 0.000 0.000 0.235 45 R C 2.421 178.692 176.300 -0.049 0.000 1.131 45 R CA 1.309 57.352 56.100 -0.095 0.000 0.960 45 R CB -0.283 30.055 30.300 0.063 0.000 0.856 45 R HN 0.243 nan 8.270 nan 0.000 0.436 46 Q N 0.657 120.431 119.800 -0.044 0.000 2.050 46 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 46 Q C 2.175 178.154 176.000 -0.035 0.000 0.980 46 Q CA 1.424 57.199 55.803 -0.048 0.000 0.840 46 Q CB -0.022 28.657 28.738 -0.097 0.000 0.898 46 Q HN 0.432 nan 8.270 nan 0.000 0.424 47 Q N 0.008 119.788 119.800 -0.034 0.000 2.230 47 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 47 Q C 1.702 177.680 176.000 -0.036 0.000 0.963 47 Q CA 0.645 56.435 55.803 -0.023 0.000 0.866 47 Q CB 0.220 28.959 28.738 0.001 0.000 0.931 47 Q HN 0.370 nan 8.270 nan 0.000 0.452 48 L N 0.265 121.440 121.223 -0.080 0.000 2.591 48 L HA 0.049 4.390 4.340 0.000 0.000 0.228 48 L C 0.297 177.091 176.870 -0.126 0.000 1.133 48 L CA -0.168 54.592 54.840 -0.133 0.000 0.880 48 L CB 0.071 41.949 42.059 -0.302 0.000 1.033 48 L HN 0.258 nan 8.230 nan 0.000 0.450 49 N N 1.080 119.734 118.700 -0.078 0.000 2.756 49 N HA -0.207 4.533 4.740 0.000 0.000 0.248 49 N C 0.430 175.910 175.510 -0.050 0.000 1.062 49 N CA 1.100 54.125 53.050 -0.041 0.000 0.696 49 N CB -0.810 37.660 38.487 -0.030 0.000 0.946 49 N HN 0.605 nan 8.380 nan 0.000 0.548 50 I N -4.116 116.407 120.570 -0.077 0.000 4.442 50 I HA 0.175 4.345 4.170 0.000 0.000 0.331 50 I C 0.600 176.693 176.117 -0.040 0.000 1.364 50 I CA -0.517 60.729 61.300 -0.091 0.000 1.207 50 I CB -0.014 37.853 38.000 -0.221 0.000 1.298 50 I HN 0.036 nan 8.210 nan 0.000 0.463 51 H N 2.906 121.923 119.070 -0.087 0.000 3.145 51 H HA 0.415 4.971 4.556 0.000 0.000 0.288 51 H C 1.172 176.475 175.328 -0.042 0.000 0.969 51 H CA 1.444 57.462 56.048 -0.050 0.000 1.444 51 H CB 0.434 30.186 29.762 -0.017 0.000 1.500 51 H HN 0.569 nan 8.280 nan 0.000 0.552 52 G N 3.501 112.056 108.800 -0.409 0.000 2.316 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.203 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.203 52 G C 1.043 175.833 174.900 -0.184 0.000 0.999 52 G CA 0.172 45.062 45.100 -0.351 0.000 0.649 52 G HN 0.600 nan 8.290 nan 0.000 0.489 53 L N 0.560 121.705 121.223 -0.130 0.000 2.492 53 L HA 0.446 4.786 4.340 0.000 0.000 0.223 53 L C 0.959 177.777 176.870 -0.085 0.000 1.132 53 L CA 0.515 55.303 54.840 -0.088 0.000 0.850 53 L CB -0.024 42.002 42.059 -0.056 0.000 0.966 53 L HN 0.171 nan 8.230 nan 0.000 0.454 54 L N 0.156 121.315 121.223 -0.106 0.000 2.354 54 L HA 0.465 4.805 4.340 0.000 0.000 0.269 54 L C -1.998 174.787 176.870 -0.141 0.000 1.005 54 L CA -1.990 52.788 54.840 -0.104 0.000 0.819 54 L CB 1.884 43.891 42.059 -0.088 0.000 1.311 54 L HN -0.171 nan 8.230 nan 0.000 0.423 55 P HA 0.083 nan 4.420 nan 0.000 0.269 55 P C -2.352 174.822 177.300 -0.209 0.000 1.217 55 P CA -0.994 62.025 63.100 -0.136 0.000 0.783 55 P CB -0.221 31.417 31.700 -0.102 0.000 0.898 56 P HA 0.028 nan 4.420 nan 0.000 0.286 56 P C -0.112 177.050 177.300 -0.230 0.000 1.577 56 P CA 0.025 63.023 63.100 -0.169 0.000 0.805 56 P CB -0.780 30.903 31.700 -0.028 0.000 1.706 57 C N -1.243 117.809 119.300 -0.413 0.000 2.802 57 C HA 0.812 5.272 4.460 0.000 0.000 0.307 57 C C -1.075 173.609 174.990 -0.511 0.000 1.222 57 C CA -1.193 57.667 59.018 -0.262 0.000 1.580 57 C CB 0.753 28.446 27.740 -0.078 0.000 2.119 57 C HN 0.069 nan 8.230 nan 0.000 0.479 58 F N 3.286 123.248 119.950 0.020 0.000 2.493 58 F HA 0.818 5.345 4.527 0.000 0.000 0.329 58 F C -0.153 175.654 175.800 0.011 0.000 1.126 58 F CA -0.893 57.120 58.000 0.020 0.000 0.937 58 F CB 1.614 40.630 39.000 0.026 0.000 1.146 58 F HN 0.734 nan 8.300 nan 0.000 0.442 59 L N 0.343 121.652 121.223 0.144 0.000 2.341 59 L HA 1.076 5.416 4.340 0.000 0.000 0.254 59 L C -0.121 176.809 176.870 0.099 0.000 1.040 59 L CA -1.171 53.728 54.840 0.098 0.000 0.837 59 L CB 0.971 43.061 42.059 0.052 0.000 1.425 59 L HN 0.614 nan 8.230 nan 0.000 0.414 60 G N -1.001 107.851 108.800 0.086 0.000 2.488 60 G HA2 0.417 4.377 3.960 0.000 0.000 0.318 60 G HA3 0.417 4.377 3.960 0.000 0.000 0.318 60 G C -0.035 174.927 174.900 0.103 0.000 1.188 60 G CA -0.469 44.692 45.100 0.101 0.000 0.944 60 G HN 0.754 nan 8.290 nan 0.000 0.495 61 Q N -0.708 119.149 119.800 0.095 0.000 2.077 61 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 61 Q C 1.988 178.001 176.000 0.022 0.000 0.989 61 Q CA 2.152 57.972 55.803 0.028 0.000 0.853 61 Q CB -0.068 28.593 28.738 -0.129 0.000 0.907 61 Q HN 0.653 nan 8.270 nan 0.000 0.418 62 D N 0.090 120.501 120.400 0.019 0.000 2.123 62 D HA -0.171 4.469 4.640 0.000 0.000 0.196 62 D C 1.664 178.003 176.300 0.066 0.000 0.992 62 D CA 1.444 55.465 54.000 0.035 0.000 0.833 62 D CB -0.175 40.640 40.800 0.026 0.000 0.954 62 D HN 0.330 nan 8.370 nan 0.000 0.455 63 A N 0.319 123.167 122.820 0.047 0.000 1.898 63 A HA -0.227 4.093 4.320 0.000 0.000 0.216 63 A C 2.083 179.720 177.584 0.090 0.000 1.181 63 A CA 1.367 53.424 52.037 0.033 0.000 0.620 63 A CB -0.561 18.440 19.000 0.001 0.000 0.819 63 A HN 0.191 nan 8.150 nan 0.000 0.442 64 Q N -0.570 119.279 119.800 0.082 0.000 2.084 64 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 64 Q C 2.133 178.185 176.000 0.087 0.000 0.978 64 Q CA 1.640 57.494 55.803 0.084 0.000 0.844 64 Q CB -0.316 28.474 28.738 0.086 0.000 0.898 64 Q HN 0.480 nan 8.270 nan 0.000 0.426 65 V N 0.224 120.179 119.914 0.069 0.000 2.407 65 V HA -0.281 3.839 4.120 0.000 0.000 0.248 65 V C 1.923 178.073 176.094 0.093 0.000 1.055 65 V CA 1.905 64.229 62.300 0.039 0.000 1.049 65 V CB -0.663 31.168 31.823 0.013 0.000 0.662 65 V HN 0.425 nan 8.190 nan 0.000 0.455 66 Y N 0.805 121.108 120.300 0.006 0.000 2.165 66 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 66 Y C 2.852 178.768 175.900 0.027 0.000 1.155 66 Y CA 1.896 60.008 58.100 0.019 0.000 1.164 66 Y CB -0.548 37.924 38.460 0.019 0.000 0.978 66 Y HN 0.201 nan 8.280 nan 0.000 0.513 67 S N -0.107 115.794 115.700 0.335 0.000 2.368 67 S HA -0.146 4.324 4.470 0.000 0.000 0.225 67 S C 1.957 176.607 174.600 0.083 0.000 1.030 67 S CA 1.510 59.842 58.200 0.219 0.000 0.999 67 S CB -0.497 62.800 63.200 0.162 0.000 0.844 67 S HN 0.472 nan 8.310 nan 0.000 0.459 68 I N 1.754 122.359 120.570 0.059 0.000 2.202 68 I HA -0.130 4.040 4.170 0.000 0.000 0.242 68 I C 2.232 178.385 176.117 0.060 0.000 1.091 68 I CA 1.168 62.493 61.300 0.042 0.000 1.368 68 I CB -1.466 36.529 38.000 -0.008 0.000 1.058 68 I HN 0.352 nan 8.210 nan 0.000 0.410 69 L N 0.265 121.491 121.223 0.005 0.000 2.079 69 L HA -0.212 4.128 4.340 0.000 0.000 0.210 69 L C 2.605 179.482 176.870 0.010 0.000 1.081 69 L CA 1.188 56.035 54.840 0.011 0.000 0.752 69 L CB -0.720 41.294 42.059 -0.075 0.000 0.896 69 L HN 0.184 nan 8.230 nan 0.000 0.433 70 K N -0.007 120.336 120.400 -0.094 0.000 2.097 70 K HA -0.107 4.213 4.320 0.000 0.000 0.206 70 K C 1.826 178.444 176.600 0.029 0.000 1.049 70 K CA 1.020 57.261 56.287 -0.076 0.000 0.933 70 K CB -0.500 31.938 32.500 -0.104 0.000 0.717 70 K HN 0.344 nan 8.250 nan 0.000 0.442 71 N N 0.144 118.881 118.700 0.061 0.000 2.270 71 N HA -0.092 4.648 4.740 0.000 0.000 0.181 71 N C 1.721 177.300 175.510 0.116 0.000 1.016 71 N CA 0.593 53.687 53.050 0.073 0.000 0.870 71 N CB -0.133 38.392 38.487 0.063 0.000 0.979 71 N HN 0.122 nan 8.380 nan 0.000 0.431 72 F N 2.165 122.127 119.950 0.020 0.000 2.128 72 F HA -0.067 4.460 4.527 0.000 0.000 0.295 72 F C 2.311 178.136 175.800 0.041 0.000 1.100 72 F CA 1.117 59.151 58.000 0.058 0.000 1.260 72 F CB 0.080 39.158 39.000 0.131 0.000 1.009 72 F HN -0.020 nan 8.300 nan 0.000 0.476 73 E N 0.402 120.801 120.200 0.331 0.000 2.048 73 E HA -0.322 4.028 4.350 0.000 0.000 0.202 73 E C 2.142 178.792 176.600 0.084 0.000 1.021 73 E CA 2.060 58.575 56.400 0.192 0.000 0.825 73 E CB -0.327 29.428 29.700 0.092 0.000 0.756 73 E HN 0.491 nan 8.360 nan 0.000 0.454 74 R N 0.979 121.507 120.500 0.048 0.000 2.293 74 R HA -0.054 4.286 4.340 0.000 0.000 0.219 74 R C 0.727 177.018 176.300 -0.015 0.000 1.091 74 R CA 0.359 56.467 56.100 0.014 0.000 1.004 74 R CB -0.641 29.666 30.300 0.011 0.000 0.865 74 R HN 0.069 nan 8.270 nan 0.000 0.469 75 L N 1.582 122.776 121.223 -0.048 0.000 2.464 75 L HA 0.109 4.449 4.340 0.000 0.000 0.264 75 L C 0.689 177.512 176.870 -0.079 0.000 1.199 75 L CA 0.138 54.923 54.840 -0.093 0.000 0.818 75 L CB 1.059 43.005 42.059 -0.189 0.000 1.102 75 L HN 0.245 nan 8.230 nan 0.000 0.473 76 T N -3.480 111.031 114.554 -0.072 0.000 3.393 76 T HA 0.358 4.708 4.350 0.000 0.000 0.298 76 T C -0.057 174.612 174.700 -0.052 0.000 1.004 76 T CA -0.407 61.662 62.100 -0.051 0.000 0.956 76 T CB 0.153 69.001 68.868 -0.032 0.000 1.182 76 T HN 0.401 nan 8.240 nan 0.000 0.497 77 S N 0.493 116.149 115.700 -0.073 0.000 2.533 77 S HA 0.363 4.833 4.470 0.000 0.000 0.271 77 S C -0.187 174.373 174.600 -0.066 0.000 1.143 77 S CA -0.740 57.425 58.200 -0.058 0.000 0.891 77 S CB 2.139 65.305 63.200 -0.056 0.000 1.105 77 S HN 0.107 nan 8.310 nan 0.000 0.468 78 D N 1.055 121.434 120.400 -0.035 0.000 2.144 78 D HA -0.070 4.570 4.640 0.000 0.000 0.200 78 D C 1.882 178.194 176.300 0.020 0.000 0.978 78 D CA 0.772 54.766 54.000 -0.009 0.000 0.833 78 D CB 0.023 40.833 40.800 0.016 0.000 0.961 78 D HN 0.316 nan 8.370 nan 0.000 0.470 79 L N 1.257 122.484 121.223 0.006 0.000 2.083 79 L HA -0.131 4.209 4.340 0.000 0.000 0.209 79 L C 1.471 178.378 176.870 0.062 0.000 1.083 79 L CA 1.748 56.609 54.840 0.035 0.000 0.752 79 L CB -0.343 41.699 42.059 -0.028 0.000 0.899 79 L HN -0.103 nan 8.230 nan 0.000 0.433 80 D N -0.863 119.530 120.400 -0.013 0.000 2.183 80 D HA -0.132 4.508 4.640 0.000 0.000 0.203 80 D C 2.146 178.397 176.300 -0.081 0.000 0.969 80 D CA 0.897 54.871 54.000 -0.043 0.000 0.842 80 D CB 0.105 40.859 40.800 -0.076 0.000 0.957 80 D HN 0.437 nan 8.370 nan 0.000 0.484 81 R N -0.177 120.238 120.500 -0.142 0.000 2.115 81 R HA -0.126 4.215 4.340 0.000 0.000 0.226 81 R C 2.279 178.575 176.300 -0.007 0.000 1.100 81 R CA 0.609 56.534 56.100 -0.291 0.000 0.980 81 R CB -0.379 29.594 30.300 -0.545 0.000 0.875 81 R HN 0.260 nan 8.270 nan 0.000 0.445 82 Y N 1.818 122.107 120.300 -0.019 0.000 2.114 82 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 82 Y C 1.975 177.893 175.900 0.030 0.000 1.143 82 Y CA 1.459 59.593 58.100 0.057 0.000 1.135 82 Y CB -0.276 38.220 38.460 0.060 0.000 0.980 82 Y HN -0.126 nan 8.280 nan 0.000 0.499 83 I N -0.291 120.282 120.570 0.005 0.000 2.264 83 I HA -0.288 3.883 4.170 0.000 0.000 0.248 83 I C 2.326 178.354 176.117 -0.148 0.000 1.111 83 I CA 1.226 62.454 61.300 -0.120 0.000 1.382 83 I CB -0.530 37.458 38.000 -0.020 0.000 1.060 83 I HN 0.338 nan 8.210 nan 0.000 0.418 84 L N 0.711 121.882 121.223 -0.086 0.000 1.994 84 L HA -0.092 4.248 4.340 0.000 0.000 0.208 84 L C 1.373 178.219 176.870 -0.041 0.000 1.071 84 L CA 1.709 56.517 54.840 -0.053 0.000 0.745 84 L CB -0.365 41.679 42.059 -0.025 0.000 0.892 84 L HN 0.011 nan 8.230 nan 0.000 0.431 88 L N 2.306 123.442 121.223 -0.146 0.000 2.046 88 L HA -0.082 4.258 4.340 0.000 0.000 0.208 88 L C 2.447 179.191 176.870 -0.209 0.000 1.077 88 L CA 2.091 56.879 54.840 -0.087 0.000 0.747 88 L CB -0.294 41.790 42.059 0.041 0.000 0.896 88 L HN 0.466 nan 8.230 nan 0.000 0.432 89 Q N -0.546 118.933 119.800 -0.534 0.000 2.170 89 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 89 Q C 1.036 176.759 176.000 -0.462 0.000 0.976 89 Q CA 1.736 56.957 55.803 -0.971 0.000 0.858 89 Q CB 0.157 27.897 28.738 -1.664 0.000 0.907 89 Q HN 0.501 nan 8.270 nan 0.000 0.433 90 D N -0.870 119.337 120.400 -0.321 0.000 2.340 90 D HA 0.000 4.641 4.640 0.000 0.000 0.220 90 D C 1.295 177.518 176.300 -0.127 0.000 1.039 90 D CA 0.316 54.196 54.000 -0.200 0.000 0.866 90 D CB 0.260 40.946 40.800 -0.190 0.000 0.913 90 D HN 0.263 nan 8.370 nan 0.000 0.523 91 R N 0.200 120.630 120.500 -0.116 0.000 2.194 91 R HA 0.144 4.484 4.340 0.000 0.000 0.194 91 R C 0.100 176.384 176.300 -0.027 0.000 0.985 91 R CA 0.155 56.218 56.100 -0.061 0.000 1.104 91 R CB 0.690 30.957 30.300 -0.054 0.000 1.092 91 R HN -0.086 nan 8.270 nan 0.000 0.555 92 N N 1.034 119.724 118.700 -0.017 0.000 2.621 92 N HA -0.021 4.719 4.740 0.000 0.000 0.271 92 N C -0.101 175.464 175.510 0.092 0.000 1.181 92 N CA -0.120 52.956 53.050 0.044 0.000 0.805 92 N CB 1.344 39.869 38.487 0.063 0.000 1.351 92 N HN 0.201 nan 8.380 nan 0.000 0.539 93 E N 3.025 123.293 120.200 0.114 0.000 2.035 93 E HA -0.282 4.068 4.350 0.000 0.000 0.204 93 E C 1.035 177.843 176.600 0.348 0.000 1.025 93 E CA 1.516 58.047 56.400 0.220 0.000 0.835 93 E CB 0.207 30.066 29.700 0.265 0.000 0.764 93 E HN 0.470 nan 8.360 nan 0.000 0.457 94 K N 0.258 120.848 120.400 0.316 0.000 2.034 94 K HA -0.217 4.104 4.320 0.000 0.000 0.214 94 K C 2.302 178.964 176.600 0.104 0.000 1.051 94 K CA 1.236 57.665 56.287 0.236 0.000 0.931 94 K CB -0.875 31.672 32.500 0.078 0.000 0.715 94 K HN 0.259 nan 8.250 nan 0.000 0.446 95 L N 0.979 122.255 121.223 0.087 0.000 2.083 95 L HA -0.139 4.202 4.340 0.000 0.000 0.209 95 L C 2.237 179.112 176.870 0.009 0.000 1.083 95 L CA 1.377 56.229 54.840 0.019 0.000 0.752 95 L CB -0.809 41.301 42.059 0.085 0.000 0.899 95 L HN 0.113 nan 8.230 nan 0.000 0.433 96 F N -0.326 119.548 119.950 -0.126 0.000 2.046 96 F HA -0.313 4.215 4.527 0.000 0.000 0.297 96 F C 2.179 177.799 175.800 -0.300 0.000 1.123 96 F CA 2.001 59.837 58.000 -0.274 0.000 1.199 96 F CB -0.902 37.854 39.000 -0.406 0.000 0.972 96 F HN 0.164 nan 8.300 nan 0.000 0.474 97 Y N -0.042 120.188 120.300 -0.115 0.000 2.352 97 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 97 Y C 2.360 178.154 175.900 -0.177 0.000 1.136 97 Y CA 1.266 59.239 58.100 -0.212 0.000 1.227 97 Y CB -0.433 38.084 38.460 0.095 0.000 0.991 97 Y HN 0.056 nan 8.280 nan 0.000 0.545 98 K N 0.371 120.757 120.400 -0.023 0.000 2.097 98 K HA -0.093 4.228 4.320 0.000 0.000 0.205 98 K C 1.781 178.292 176.600 -0.148 0.000 1.050 98 K CA 1.167 57.407 56.287 -0.078 0.000 0.938 98 K CB -0.616 31.813 32.500 -0.118 0.000 0.718 98 K HN 0.130 nan 8.250 nan 0.000 0.442 99 V N 0.927 120.683 119.914 -0.265 0.000 2.379 99 V HA -0.171 3.949 4.120 0.000 0.000 0.245 99 V C 2.227 178.016 176.094 -0.508 0.000 1.044 99 V CA 1.549 63.593 62.300 -0.427 0.000 1.036 99 V CB -0.339 31.140 31.823 -0.573 0.000 0.664 99 V HN 0.276 nan 8.190 nan 0.000 0.453 100 L N 0.562 121.486 121.223 -0.497 0.000 2.083 100 L HA -0.146 4.195 4.340 0.000 0.000 0.209 100 L C 2.639 179.501 176.870 -0.014 0.000 1.083 100 L CA 2.113 56.796 54.840 -0.261 0.000 0.752 100 L CB -1.170 40.682 42.059 -0.344 0.000 0.899 100 L HN 0.570 nan 8.230 nan 0.000 0.433 101 T N -3.989 110.541 114.554 -0.041 0.000 3.088 101 T HA -0.059 4.291 4.350 0.000 0.000 0.259 101 T C 1.935 176.647 174.700 0.020 0.000 1.122 101 T CA 0.736 62.839 62.100 0.005 0.000 1.095 101 T CB -0.181 68.689 68.868 0.003 0.000 0.930 101 T HN 0.400 nan 8.240 nan 0.000 0.508 102 S N 0.617 116.335 115.700 0.030 0.000 2.428 102 S HA -0.033 4.437 4.470 0.000 0.000 0.230 102 S C 0.870 175.523 174.600 0.088 0.000 1.014 102 S CA 0.732 58.962 58.200 0.050 0.000 0.957 102 S CB -0.126 63.102 63.200 0.047 0.000 0.784 102 S HN 0.519 nan 8.310 nan 0.000 0.499 103 D N -0.410 120.083 120.400 0.156 0.000 3.250 103 D HA 0.166 4.806 4.640 0.000 0.000 0.252 103 D C 0.381 176.694 176.300 0.021 0.000 1.342 103 D CA -0.278 53.745 54.000 0.038 0.000 0.807 103 D CB 0.215 40.960 40.800 -0.092 0.000 1.449 103 D HN 0.172 nan 8.370 nan 0.000 0.610 104 I N 1.547 122.143 120.570 0.043 0.000 2.229 104 I HA -0.253 3.917 4.170 0.000 0.000 0.250 104 I C 1.796 177.912 176.117 -0.003 0.000 1.096 104 I CA 1.978 63.300 61.300 0.035 0.000 1.358 104 I CB 0.160 38.158 38.000 -0.002 0.000 1.047 104 I HN 0.277 nan 8.210 nan 0.000 0.422 105 E N -0.557 119.620 120.200 -0.039 0.000 2.204 105 E HA -0.226 4.124 4.350 0.000 0.000 0.194 105 E C 2.272 178.813 176.600 -0.099 0.000 0.989 105 E CA 0.770 57.148 56.400 -0.037 0.000 0.824 105 E CB -0.126 29.565 29.700 -0.015 0.000 0.756 105 E HN 0.494 nan 8.360 nan 0.000 0.477 106 R N -0.067 120.279 120.500 -0.256 0.000 2.080 106 R HA 0.011 4.352 4.340 0.000 0.000 0.222 106 R C 0.420 176.421 176.300 -0.498 0.000 1.107 106 R CA 0.431 56.243 56.100 -0.479 0.000 0.980 106 R CB 0.183 29.960 30.300 -0.873 0.000 0.879 106 R HN -0.066 nan 8.270 nan 0.000 0.439 110 I N -0.302 120.427 120.570 0.264 0.000 2.429 110 I HA 0.002 4.172 4.170 0.000 0.000 0.247 110 I C 1.863 178.218 176.117 0.396 0.000 1.099 110 I CA 0.978 62.476 61.300 0.330 0.000 1.422 110 I CB -0.682 37.589 38.000 0.452 0.000 1.112 110 I HN -0.209 nan 8.210 nan 0.000 0.430 111 V N -0.429 119.722 119.914 0.395 0.000 2.951 111 V HA -0.095 4.025 4.120 0.000 0.000 0.255 111 V C 1.071 177.438 176.094 0.455 0.000 1.088 111 V CA 0.937 63.497 62.300 0.433 0.000 1.109 111 V CB -0.687 31.348 31.823 0.353 0.000 0.724 111 V HN 0.285 nan 8.190 nan 0.000 0.471 112 Y N -0.136 120.290 120.300 0.210 0.000 3.072 112 Y HA 0.494 5.044 4.550 0.000 0.000 0.314 112 Y C 0.845 176.810 175.900 0.110 0.000 1.446 112 Y CA -1.170 57.027 58.100 0.161 0.000 1.055 112 Y CB 0.950 39.505 38.460 0.158 0.000 1.365 112 Y HN -0.136 nan 8.280 nan 0.000 0.657 113 T N 4.019 118.343 114.554 -0.383 0.000 2.940 113 T HA 0.166 4.516 4.350 0.000 0.000 0.309 113 T C -1.910 172.744 174.700 -0.076 0.000 1.056 113 T CA -1.057 60.876 62.100 -0.279 0.000 1.137 113 T CB 0.542 69.171 68.868 -0.399 0.000 0.976 113 T HN 0.490 nan 8.240 nan 0.000 0.547 114 P HA 0.127 nan 4.420 nan 0.000 0.252 114 P C 1.342 178.603 177.300 -0.064 0.000 1.218 114 P CA 0.225 63.268 63.100 -0.094 0.000 0.807 114 P CB 0.206 31.849 31.700 -0.095 0.000 1.072 115 T N 0.739 115.284 114.554 -0.016 0.000 2.699 115 T HA -0.132 4.218 4.350 0.000 0.000 0.268 115 T C 1.842 176.486 174.700 -0.093 0.000 1.036 115 T CA 1.402 63.494 62.100 -0.014 0.000 1.147 115 T CB -1.056 67.857 68.868 0.075 0.000 0.862 115 T HN -0.102 nan 8.240 nan 0.000 0.446 116 V N 1.267 121.148 119.914 -0.054 0.000 2.546 116 V HA -0.147 3.973 4.120 0.000 0.000 0.254 116 V C 2.432 178.440 176.094 -0.144 0.000 1.076 116 V CA 2.247 64.489 62.300 -0.096 0.000 1.087 116 V CB -0.990 30.855 31.823 0.037 0.000 0.674 116 V HN 0.608 nan 8.190 nan 0.000 0.470 117 G N -0.556 108.171 108.800 -0.121 0.000 2.394 117 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 117 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 117 G C 1.527 176.362 174.900 -0.109 0.000 1.165 117 G CA 0.808 45.842 45.100 -0.110 0.000 0.784 117 G HN 0.432 nan 8.290 nan 0.000 0.535 118 L N 1.415 122.581 121.223 -0.095 0.000 2.012 118 L HA -0.062 4.278 4.340 0.000 0.000 0.210 118 L C 3.021 179.852 176.870 -0.064 0.000 1.073 118 L CA 2.561 57.373 54.840 -0.046 0.000 0.748 118 L CB -1.212 40.842 42.059 -0.009 0.000 0.891 118 L HN 0.306 nan 8.230 nan 0.000 0.431 119 A N -0.753 121.940 122.820 -0.211 0.000 1.883 119 A HA -0.277 4.043 4.320 0.000 0.000 0.217 119 A C 2.486 180.033 177.584 -0.061 0.000 1.186 119 A CA 1.952 53.808 52.037 -0.303 0.000 0.624 119 A CB -1.399 16.992 19.000 -1.015 0.000 0.822 119 A HN 0.630 nan 8.150 nan 0.000 0.444 120 C N -0.791 118.445 119.300 -0.106 0.000 2.413 120 C HA -0.141 4.320 4.460 0.000 0.000 0.277 120 C C 2.921 177.862 174.990 -0.081 0.000 1.265 120 C CA 1.290 60.246 59.018 -0.103 0.000 1.752 120 C CB -1.403 26.264 27.740 -0.122 0.000 1.998 120 C HN 0.670 nan 8.230 nan 0.000 0.489 121 Q N -0.947 118.769 119.800 -0.141 0.000 2.167 121 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 121 Q C 0.870 176.614 176.000 -0.426 0.000 0.970 121 Q CA 0.997 56.652 55.803 -0.247 0.000 0.855 121 Q CB -0.105 28.405 28.738 -0.380 0.000 0.911 121 Q HN 0.790 nan 8.270 nan 0.000 0.438 122 H N -1.496 117.494 119.070 -0.133 0.000 2.467 122 H HA 0.066 4.622 4.556 0.000 0.000 0.275 122 H C 0.394 175.554 175.328 -0.280 0.000 1.131 122 H CA -0.331 55.612 56.048 -0.175 0.000 0.989 122 H CB 0.233 29.947 29.762 -0.081 0.000 1.696 122 H HN 0.240 nan 8.280 nan 0.000 0.574 123 Y N 2.018 121.937 120.300 -0.636 0.000 2.114 123 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 123 Y C 2.586 178.321 175.900 -0.275 0.000 1.165 123 Y CA 2.042 59.869 58.100 -0.456 0.000 1.148 123 Y CB -0.439 37.746 38.460 -0.458 0.000 0.972 123 Y HN 0.354 nan 8.280 nan 0.000 0.504 124 G N -0.084 108.445 108.800 -0.451 0.000 2.442 124 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 124 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 124 G C 1.712 176.626 174.900 0.023 0.000 1.141 124 G CA 0.980 46.089 45.100 0.015 0.000 0.763 124 G HN 0.432 nan 8.290 nan 0.000 0.554 125 L N 0.750 121.972 121.223 -0.001 0.000 2.072 125 L HA 0.160 4.501 4.340 0.000 0.000 0.205 125 L C 2.848 179.724 176.870 0.012 0.000 1.079 125 L CA 2.034 56.889 54.840 0.026 0.000 0.752 125 L CB -0.829 41.251 42.059 0.036 0.000 0.906 125 L HN 0.301 nan 8.230 nan 0.000 0.436 126 A N -0.794 122.019 122.820 -0.013 0.000 2.167 126 A HA -0.109 4.211 4.320 0.000 0.000 0.214 126 A C 0.932 178.471 177.584 -0.075 0.000 1.151 126 A CA -0.359 51.673 52.037 -0.009 0.000 0.735 126 A CB -0.701 18.343 19.000 0.075 0.000 0.802 126 A HN 0.386 nan 8.150 nan 0.000 0.467 127 F N 1.046 120.846 119.950 -0.251 0.000 2.608 127 F HA 0.123 4.650 4.527 0.000 0.000 0.380 127 F C 1.318 177.031 175.800 -0.146 0.000 1.083 127 F CA 0.576 58.419 58.000 -0.262 0.000 1.266 127 F CB 0.572 39.431 39.000 -0.236 0.000 1.076 127 F HN 0.088 nan 8.300 nan 0.000 0.574 128 R N 3.773 123.891 120.500 -0.636 0.000 3.815 128 R HA 0.303 4.643 4.340 0.000 0.000 0.133 128 R C -0.211 175.799 176.300 -0.483 0.000 1.740 128 R CA -0.289 55.597 56.100 -0.358 0.000 1.270 128 R CB 0.118 30.253 30.300 -0.275 0.000 1.340 128 R HN 0.479 nan 8.270 nan 0.000 0.449 129 R N 2.464 122.640 120.500 -0.540 0.000 2.532 129 R HA 0.423 4.763 4.340 0.000 0.000 0.295 129 R C -2.178 173.812 176.300 -0.517 0.000 0.968 129 R CA -1.689 54.188 56.100 -0.371 0.000 0.916 129 R CB 1.444 31.621 30.300 -0.206 0.000 1.124 129 R HN 0.197 nan 8.270 nan 0.000 0.463 130 P HA 0.176 nan 4.420 nan 0.000 0.274 130 P C -1.072 176.315 177.300 0.144 0.000 1.237 130 P CA -0.363 62.809 63.100 0.119 0.000 0.793 130 P CB 1.124 33.069 31.700 0.408 0.000 0.977 131 R N 0.193 120.880 120.500 0.312 0.000 2.548 131 R HA 0.552 4.893 4.340 0.000 0.000 0.280 131 R C -0.554 175.924 176.300 0.298 0.000 1.061 131 R CA 0.174 56.426 56.100 0.254 0.000 0.915 131 R CB 1.257 31.636 30.300 0.132 0.000 1.210 131 R HN 0.927 nan 8.270 nan 0.000 0.442 132 G N 2.172 111.178 108.800 0.344 0.000 2.655 132 G HA2 -0.137 3.823 3.960 0.000 0.000 0.680 132 G HA3 -0.137 3.823 3.960 0.000 0.000 0.680 132 G C -1.654 173.287 174.900 0.069 0.000 1.302 132 G CA -0.711 44.450 45.100 0.101 0.000 0.872 132 G HN 0.505 nan 8.290 nan 0.000 0.540 133 L N -0.223 120.831 121.223 -0.281 0.000 2.307 133 L HA 0.683 5.024 4.340 0.000 0.000 0.284 133 L C -0.550 176.106 176.870 -0.356 0.000 1.023 133 L CA -0.785 53.968 54.840 -0.145 0.000 0.810 133 L CB 1.119 43.059 42.059 -0.198 0.000 1.231 133 L HN 0.434 nan 8.230 nan 0.000 0.423 134 F N 5.121 125.108 119.950 0.062 0.000 2.308 134 F HA 0.379 4.906 4.527 0.000 0.000 0.370 134 F C -0.030 175.769 175.800 -0.000 0.000 1.100 134 F CA -0.521 57.488 58.000 0.015 0.000 1.108 134 F CB 0.751 39.770 39.000 0.030 0.000 1.293 134 F HN 0.177 nan 8.300 nan 0.000 0.478 135 I N 2.071 122.666 120.570 0.042 0.000 2.331 135 I HA 0.301 4.471 4.170 0.000 0.000 0.292 135 I C 0.564 176.682 176.117 0.002 0.000 0.998 135 I CA -0.004 61.310 61.300 0.023 0.000 1.267 135 I CB 1.486 39.460 38.000 -0.045 0.000 1.386 135 I HN 0.416 nan 8.210 nan 0.000 0.476 136 T N 5.072 119.649 114.554 0.038 0.000 2.944 136 T HA 0.410 4.760 4.350 0.000 0.000 0.284 136 T C 1.223 175.901 174.700 -0.037 0.000 1.010 136 T CA -0.414 61.692 62.100 0.010 0.000 1.025 136 T CB 0.856 69.773 68.868 0.081 0.000 1.079 136 T HN 0.563 nan 8.240 nan 0.000 0.516 137 I N 1.511 121.996 120.570 -0.142 0.000 3.111 137 I HA -0.039 4.131 4.170 0.000 0.000 0.272 137 I C 1.192 177.232 176.117 -0.129 0.000 1.268 137 I CA 0.844 62.052 61.300 -0.155 0.000 1.467 137 I CB 0.014 37.910 38.000 -0.173 0.000 1.087 137 I HN 0.652 nan 8.210 nan 0.000 0.467 138 H N 0.357 119.481 119.070 0.090 0.000 2.548 138 H HA 0.082 4.638 4.556 0.000 0.000 0.265 138 H C 0.112 175.499 175.328 0.098 0.000 0.969 138 H CA 0.617 56.717 56.048 0.087 0.000 1.155 138 H CB -0.265 29.548 29.762 0.085 0.000 1.394 138 H HN 0.591 nan 8.280 nan 0.000 0.570 139 D N -0.354 120.157 120.400 0.185 0.000 2.772 139 D HA 0.120 4.760 4.640 0.000 0.000 0.272 139 D C 0.320 176.728 176.300 0.180 0.000 1.314 139 D CA -0.407 53.719 54.000 0.211 0.000 0.835 139 D CB 0.234 41.140 40.800 0.177 0.000 1.080 139 D HN -0.096 nan 8.370 nan 0.000 0.482 140 R N 0.432 121.003 120.500 0.118 0.000 2.489 140 R HA 0.413 4.753 4.340 0.000 0.000 0.287 140 R C 1.185 177.467 176.300 -0.030 0.000 1.053 140 R CA 0.975 57.100 56.100 0.043 0.000 1.036 140 R CB 0.571 30.889 30.300 0.030 0.000 0.966 140 R HN 0.432 nan 8.270 nan 0.000 0.432 141 G N 2.052 110.781 108.800 -0.118 0.000 2.176 141 G HA2 -0.222 3.739 3.960 0.000 0.000 0.232 141 G HA3 -0.222 3.739 3.960 0.000 0.000 0.232 141 G C 0.238 174.783 174.900 -0.592 0.000 0.986 141 G CA -0.140 44.765 45.100 -0.325 0.000 0.643 141 G HN 0.754 nan 8.290 nan 0.000 0.522 142 H N -0.859 118.229 119.070 0.029 0.000 3.007 142 H HA 0.327 4.883 4.556 0.000 0.000 0.251 142 H C 2.168 177.514 175.328 0.031 0.000 1.188 142 H CA 0.015 56.081 56.048 0.029 0.000 1.017 142 H CB 0.191 29.976 29.762 0.038 0.000 1.805 142 H HN 0.408 nan 8.280 nan 0.000 0.659 143 I N 0.772 121.395 120.570 0.089 0.000 2.252 143 I HA -0.188 3.982 4.170 0.000 0.000 0.245 143 I C 2.662 178.800 176.117 0.035 0.000 1.102 143 I CA 1.185 62.532 61.300 0.078 0.000 1.385 143 I CB -0.056 37.989 38.000 0.075 0.000 1.064 143 I HN 0.161 nan 8.210 nan 0.000 0.414 144 A N 0.181 122.999 122.820 -0.004 0.000 1.940 144 A HA -0.133 4.187 4.320 0.000 0.000 0.219 144 A C 1.685 179.271 177.584 0.003 0.000 1.176 144 A CA 1.617 53.630 52.037 -0.040 0.000 0.631 144 A CB -0.981 17.990 19.000 -0.048 0.000 0.814 144 A HN 0.373 nan 8.150 nan 0.000 0.446 148 Q N 0.562 120.441 119.800 0.132 0.000 2.096 148 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 148 Q C 1.903 178.000 176.000 0.162 0.000 0.982 148 Q CA 2.017 57.899 55.803 0.131 0.000 0.850 148 Q CB -0.119 28.668 28.738 0.082 0.000 0.901 148 Q HN 0.351 nan 8.270 nan 0.000 0.422 149 S N -0.124 115.676 115.700 0.166 0.000 2.462 149 S HA -0.143 4.327 4.470 0.000 0.000 0.243 149 S C 0.120 174.842 174.600 0.204 0.000 1.003 149 S CA 0.396 58.693 58.200 0.161 0.000 0.970 149 S CB -0.196 63.104 63.200 0.167 0.000 0.762 149 S HN 0.410 nan 8.310 nan 0.000 0.510 150 W N 3.977 125.319 121.300 0.070 0.000 2.345 150 W HA 0.126 4.786 4.660 0.000 0.000 0.308 150 W C -1.914 174.634 176.519 0.048 0.000 1.273 150 W CA -2.282 55.102 57.345 0.065 0.000 1.243 150 W CB 0.840 30.350 29.460 0.084 0.000 1.260 150 W HN 0.127 nan 8.180 nan 0.000 0.509 151 P HA -0.233 nan 4.420 nan 0.000 0.216 151 P C 0.152 177.360 177.300 -0.153 0.000 1.150 151 P CA 1.581 64.522 63.100 -0.264 0.000 0.843 151 P CB 0.263 31.746 31.700 -0.362 0.000 0.787 152 E N 0.432 120.517 120.200 -0.192 0.000 2.289 152 E HA 0.173 4.523 4.350 0.000 0.000 0.278 152 E C 1.040 177.726 176.600 0.143 0.000 1.032 152 E CA -0.146 56.220 56.400 -0.058 0.000 0.854 152 E CB 0.644 30.288 29.700 -0.093 0.000 1.046 152 E HN 0.022 nan 8.360 nan 0.000 0.409 153 S N 2.693 118.428 115.700 0.058 0.000 2.511 153 S HA 0.116 4.586 4.470 0.000 0.000 0.214 153 S C 0.370 175.036 174.600 0.109 0.000 0.997 153 S CA -0.301 57.991 58.200 0.152 0.000 0.908 153 S CB 0.527 63.790 63.200 0.106 0.000 0.803 153 S HN 0.267 nan 8.310 nan 0.000 0.504 154 V N 2.445 122.328 119.914 -0.052 0.000 2.304 154 V HA 0.590 4.710 4.120 0.000 0.000 0.278 154 V C -1.576 174.356 176.094 -0.270 0.000 1.018 154 V CA -0.947 61.289 62.300 -0.107 0.000 0.814 154 V CB 0.712 32.501 31.823 -0.058 0.000 1.021 154 V HN 0.378 nan 8.190 nan 0.000 0.440 155 I N 7.326 127.585 120.570 -0.518 0.000 2.441 155 I HA 0.570 4.741 4.170 0.000 0.000 0.295 155 I C 0.885 176.808 176.117 -0.323 0.000 0.994 155 I CA -0.016 60.939 61.300 -0.574 0.000 1.144 155 I CB 2.166 39.484 38.000 -1.137 0.000 1.314 155 I HN 0.411 nan 8.210 nan 0.000 0.445 156 K N 3.908 124.203 120.400 -0.175 0.000 2.370 156 K HA 0.562 4.883 4.320 0.000 0.000 0.194 156 K C -0.034 176.554 176.600 -0.020 0.000 1.070 156 K CA 0.224 56.473 56.287 -0.064 0.000 0.998 156 K CB 0.960 33.449 32.500 -0.019 0.000 0.911 156 K HN 0.597 nan 8.250 nan 0.000 0.533 157 A N 1.188 123.986 122.820 -0.038 0.000 2.515 157 A HA 0.769 5.089 4.320 0.000 0.000 0.298 157 A C -1.223 176.302 177.584 -0.098 0.000 1.059 157 A CA -0.639 51.415 52.037 0.027 0.000 0.698 157 A CB 1.451 20.594 19.000 0.238 0.000 1.289 157 A HN 0.089 nan 8.150 nan 0.000 0.404 158 I N 1.511 122.022 120.570 -0.098 0.000 2.571 158 I HA 0.373 4.543 4.170 0.000 0.000 0.289 158 I C -1.129 174.871 176.117 -0.195 0.000 1.115 158 I CA -0.852 60.341 61.300 -0.179 0.000 1.045 158 I CB 2.336 40.240 38.000 -0.160 0.000 1.238 158 I HN 0.332 nan 8.210 nan 0.000 0.424 159 V N 6.983 126.745 119.914 -0.253 0.000 2.357 159 V HA 0.450 4.570 4.120 0.000 0.000 0.284 159 V C -0.095 175.872 176.094 -0.212 0.000 1.018 159 V CA -0.537 61.612 62.300 -0.251 0.000 0.841 159 V CB 1.750 33.389 31.823 -0.307 0.000 0.991 159 V HN 0.410 nan 8.190 nan 0.000 0.437 160 V N 3.605 123.399 119.914 -0.201 0.000 2.815 160 V HA 0.840 4.960 4.120 0.000 0.000 0.314 160 V C 0.002 176.143 176.094 0.078 0.000 1.064 160 V CA -0.439 61.773 62.300 -0.146 0.000 0.952 160 V CB 2.063 33.753 31.823 -0.222 0.000 1.020 160 V HN 0.861 nan 8.190 nan 0.000 0.439 161 T N 0.237 114.767 114.554 -0.040 0.000 2.853 161 T HA 0.408 4.758 4.350 0.000 0.000 0.311 161 T C -0.791 173.558 174.700 -0.585 0.000 1.307 161 T CA -0.089 61.857 62.100 -0.256 0.000 1.019 161 T CB 2.015 70.759 68.868 -0.208 0.000 1.264 161 T HN 0.943 nan 8.240 nan 0.000 0.497 162 D N 0.463 120.250 120.400 -1.022 0.000 2.469 162 D HA 0.225 4.865 4.640 0.000 0.000 0.215 162 D C 1.350 177.429 176.300 -0.368 0.000 1.154 162 D CA 0.668 54.314 54.000 -0.590 0.000 0.832 162 D CB -0.277 40.200 40.800 -0.538 0.000 1.008 162 D HN 1.205 nan 8.370 nan 0.000 0.506 163 G N 1.686 110.268 108.800 -0.363 0.000 2.203 163 G HA2 -0.402 3.558 3.960 0.000 0.000 0.263 163 G HA3 -0.402 3.558 3.960 0.000 0.000 0.263 163 G C 0.672 175.478 174.900 -0.157 0.000 1.012 163 G CA 0.766 45.745 45.100 -0.202 0.000 0.749 163 G HN 0.524 nan 8.290 nan 0.000 0.512 164 E N -0.791 119.298 120.200 -0.185 0.000 2.318 164 E HA 0.079 4.429 4.350 0.000 0.000 0.193 164 E C 1.605 178.160 176.600 -0.075 0.000 0.998 164 E CA 0.173 56.504 56.400 -0.115 0.000 0.859 164 E CB 0.086 29.721 29.700 -0.108 0.000 0.812 164 E HN 0.200 nan 8.360 nan 0.000 0.492 165 R N 1.510 121.970 120.500 -0.068 0.000 2.653 165 R HA 0.185 4.525 4.340 0.000 0.000 0.269 165 R C -1.163 175.117 176.300 -0.033 0.000 1.603 165 R CA -0.496 55.585 56.100 -0.031 0.000 1.671 165 R CB 0.039 30.342 30.300 0.006 0.000 1.300 165 R HN 0.109 nan 8.270 nan 0.000 0.668 166 I N 4.844 125.384 120.570 -0.049 0.000 2.406 166 I HA 0.034 4.204 4.170 0.000 0.000 0.293 166 I C 1.526 177.616 176.117 -0.045 0.000 1.101 166 I CA 0.379 61.648 61.300 -0.052 0.000 1.334 166 I CB -0.616 37.347 38.000 -0.060 0.000 1.421 166 I HN 0.504 nan 8.210 nan 0.000 0.513 167 L N 5.030 126.229 121.223 -0.040 0.000 6.828 167 L HA -0.294 4.046 4.340 0.000 0.000 0.053 167 L C 1.361 178.214 176.870 -0.027 0.000 1.638 167 L CA 1.262 56.078 54.840 -0.040 0.000 1.687 167 L CB -1.410 40.611 42.059 -0.063 0.000 2.704 167 L HN 0.684 nan 8.230 nan 0.000 1.061 168 G N -0.414 108.369 108.800 -0.028 0.000 3.518 168 G HA2 0.478 4.438 3.960 0.000 0.000 0.273 168 G HA3 0.478 4.438 3.960 0.000 0.000 0.273 168 G C 0.791 175.676 174.900 -0.025 0.000 1.199 168 G CA -0.142 44.947 45.100 -0.019 0.000 0.899 168 G HN 0.333 nan 8.290 nan 0.000 0.533 169 L N -0.214 120.989 121.223 -0.033 0.000 2.607 169 L HA 0.324 4.664 4.340 0.000 0.000 0.228 169 L C 1.611 178.459 176.870 -0.037 0.000 1.123 169 L CA 0.359 55.177 54.840 -0.037 0.000 0.890 169 L CB -0.204 41.827 42.059 -0.046 0.000 1.103 169 L HN 0.380 nan 8.230 nan 0.000 0.468 170 G N 0.800 109.580 108.800 -0.035 0.000 2.527 170 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 170 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 170 G C -0.572 174.299 174.900 -0.049 0.000 1.291 170 G CA -0.247 44.829 45.100 -0.039 0.000 0.904 170 G HN 0.201 nan 8.290 nan 0.000 0.577 171 D N 1.188 121.553 120.400 -0.059 0.000 2.374 171 D HA 0.355 4.995 4.640 0.000 0.000 0.240 171 D C 1.408 177.659 176.300 -0.082 0.000 1.229 171 D CA -0.108 53.847 54.000 -0.074 0.000 0.895 171 D CB 0.070 40.820 40.800 -0.082 0.000 1.046 171 D HN 0.387 nan 8.370 nan 0.000 0.498 172 L N 3.292 124.480 121.223 -0.059 0.000 2.700 172 L HA 0.239 4.579 4.340 0.000 0.000 0.234 172 L C 1.750 178.618 176.870 -0.004 0.000 1.156 172 L CA -0.144 54.683 54.840 -0.022 0.000 0.946 172 L CB -0.187 41.899 42.059 0.044 0.000 1.216 172 L HN 0.580 nan 8.230 nan 0.000 0.493 173 G N 0.435 109.214 108.800 -0.035 0.000 2.652 173 G HA2 -0.459 3.501 3.960 0.000 0.000 0.318 173 G HA3 -0.459 3.501 3.960 0.000 0.000 0.318 173 G C 1.015 175.963 174.900 0.080 0.000 1.295 173 G CA 0.390 45.510 45.100 0.033 0.000 0.999 173 G HN 0.311 nan 8.290 nan 0.000 0.548 174 C N 0.200 119.587 119.300 0.145 0.000 2.449 174 C HA 0.154 4.614 4.460 0.000 0.000 0.283 174 C C 2.390 177.510 174.990 0.217 0.000 1.453 174 C CA 1.392 60.467 59.018 0.095 0.000 1.779 174 C CB -1.920 25.765 27.740 -0.092 0.000 1.779 174 C HN 0.487 nan 8.230 nan 0.000 0.546 175 Y N 0.434 120.804 120.300 0.116 0.000 2.509 175 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 175 Y C 2.030 177.747 175.900 -0.306 0.000 1.133 175 Y CA -0.064 58.046 58.100 0.017 0.000 1.283 175 Y CB -0.270 38.265 38.460 0.124 0.000 1.001 175 Y HN 0.497 nan 8.280 nan 0.000 0.555 179 I N 1.864 122.387 120.570 -0.078 0.000 2.193 179 I HA 0.035 4.206 4.170 0.000 0.000 0.240 179 I C -0.246 175.864 176.117 -0.012 0.000 1.084 179 I CA 0.938 62.225 61.300 -0.022 0.000 1.365 179 I CB -1.637 36.329 38.000 -0.057 0.000 1.064 179 I HN -0.012 nan 8.210 nan 0.000 0.410 180 P HA -0.106 nan 4.420 nan 0.000 0.216 180 P C 2.186 179.445 177.300 -0.068 0.000 1.150 180 P CA 1.156 64.192 63.100 -0.108 0.000 0.837 180 P CB 0.052 31.661 31.700 -0.151 0.000 0.786 181 V N -0.405 119.511 119.914 0.003 0.000 2.427 181 V HA -0.147 3.973 4.120 0.000 0.000 0.248 181 V C 2.522 178.699 176.094 0.138 0.000 1.051 181 V CA 2.441 64.784 62.300 0.071 0.000 1.048 181 V CB -1.799 30.106 31.823 0.137 0.000 0.666 181 V HN 0.186 nan 8.190 nan 0.000 0.456 182 G N -0.363 108.547 108.800 0.183 0.000 2.394 182 G HA2 -0.159 3.802 3.960 0.000 0.000 0.215 182 G HA3 -0.159 3.802 3.960 0.000 0.000 0.215 182 G C 1.660 176.708 174.900 0.247 0.000 1.165 182 G CA 0.368 45.642 45.100 0.291 0.000 0.784 182 G HN 0.325 nan 8.290 nan 0.000 0.535 183 K N 0.490 120.975 120.400 0.142 0.000 2.009 183 K HA 0.009 4.329 4.320 0.000 0.000 0.210 183 K C 2.502 179.138 176.600 0.060 0.000 1.049 183 K CA 0.757 57.042 56.287 -0.003 0.000 0.929 183 K CB -0.845 31.489 32.500 -0.276 0.000 0.714 183 K HN 0.330 nan 8.250 nan 0.000 0.440 184 L N 0.545 121.713 121.223 -0.092 0.000 2.191 184 L HA -0.153 4.187 4.340 0.000 0.000 0.212 184 L C 2.510 179.473 176.870 0.155 0.000 1.103 184 L CA 0.965 55.720 54.840 -0.142 0.000 0.769 184 L CB -0.609 41.336 42.059 -0.189 0.000 0.908 184 L HN 0.130 nan 8.230 nan 0.000 0.438 185 A N 0.164 123.130 122.820 0.243 0.000 1.933 185 A HA -0.145 4.175 4.320 0.000 0.000 0.218 185 A C 2.216 179.992 177.584 0.319 0.000 1.175 185 A CA 1.324 53.600 52.037 0.399 0.000 0.628 185 A CB -0.480 18.751 19.000 0.384 0.000 0.814 185 A HN 0.389 nan 8.150 nan 0.000 0.444 186 L N -2.447 118.923 121.223 0.244 0.000 2.240 186 L HA -0.089 4.251 4.340 0.000 0.000 0.211 186 L C 2.411 179.419 176.870 0.231 0.000 1.106 186 L CA 0.619 55.553 54.840 0.158 0.000 0.793 186 L CB -0.524 41.557 42.059 0.037 0.000 0.927 186 L HN 0.373 nan 8.230 nan 0.000 0.446 187 Y N 0.971 121.371 120.300 0.167 0.000 2.114 187 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 187 Y C 2.807 178.685 175.900 -0.036 0.000 1.165 187 Y CA 1.990 60.155 58.100 0.108 0.000 1.148 187 Y CB -0.791 37.728 38.460 0.098 0.000 0.972 187 Y HN 0.124 nan 8.280 nan 0.000 0.504 188 T N -0.628 113.966 114.554 0.067 0.000 2.706 188 T HA -0.056 4.295 4.350 0.000 0.000 0.255 188 T C 2.200 176.820 174.700 -0.135 0.000 1.048 188 T CA 1.259 63.227 62.100 -0.219 0.000 1.153 188 T CB -0.804 67.595 68.868 -0.781 0.000 0.865 188 T HN 0.348 nan 8.240 nan 0.000 0.414 189 A N 0.399 123.205 122.820 -0.024 0.000 1.917 189 A HA -0.160 4.160 4.320 0.000 0.000 0.219 189 A C 2.526 180.093 177.584 -0.027 0.000 1.182 189 A CA 1.946 54.006 52.037 0.038 0.000 0.633 189 A CB -1.144 17.913 19.000 0.096 0.000 0.819 189 A HN 0.662 nan 8.150 nan 0.000 0.448 190 C N -2.641 116.621 119.300 -0.062 0.000 2.609 190 C HA 0.368 4.828 4.460 0.000 0.000 0.305 190 C C 2.699 177.603 174.990 -0.143 0.000 1.319 190 C CA 0.075 59.013 59.018 -0.134 0.000 1.793 190 C CB -0.610 26.990 27.740 -0.234 0.000 2.260 190 C HN 0.674 nan 8.230 nan 0.000 0.535 191 G N -0.529 108.197 108.800 -0.123 0.000 2.719 191 G HA2 0.397 4.357 3.960 0.000 0.000 0.211 191 G HA3 0.397 4.357 3.960 0.000 0.000 0.211 191 G C 1.273 176.117 174.900 -0.092 0.000 1.140 191 G CA 0.960 45.977 45.100 -0.138 0.000 0.790 191 G HN 0.891 nan 8.290 nan 0.000 0.529 192 G N -0.744 108.020 108.800 -0.060 0.000 2.141 192 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 192 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 192 G C 0.224 175.121 174.900 -0.005 0.000 0.982 192 G CA 0.106 45.196 45.100 -0.017 0.000 0.662 192 G HN 0.744 nan 8.290 nan 0.000 0.527 193 V N 0.891 120.784 119.914 -0.036 0.000 2.614 193 V HA 0.252 4.372 4.120 0.000 0.000 0.291 193 V C 1.136 177.189 176.094 -0.069 0.000 1.049 193 V CA -0.194 62.101 62.300 -0.009 0.000 1.038 193 V CB 1.279 33.144 31.823 0.070 0.000 0.980 193 V HN 0.343 nan 8.190 nan 0.000 0.481 194 K N 6.224 126.618 120.400 -0.010 0.000 2.419 194 K HA 0.086 4.406 4.320 0.000 0.000 0.282 194 K C -1.636 174.894 176.600 -0.117 0.000 1.056 194 K CA -0.959 55.302 56.287 -0.042 0.000 1.035 194 K CB 0.580 33.163 32.500 0.140 0.000 0.921 194 K HN 0.425 nan 8.250 nan 0.000 0.472 195 P HA -0.235 nan 4.420 nan 0.000 0.216 195 P C 0.913 178.270 177.300 0.094 0.000 1.157 195 P CA 1.288 64.308 63.100 -0.134 0.000 0.880 195 P CB 0.058 31.650 31.700 -0.180 0.000 0.791 196 H N -0.497 118.591 119.070 0.031 0.000 2.492 196 H HA -0.119 4.437 4.556 0.000 0.000 0.296 196 H C 1.202 176.536 175.328 0.010 0.000 1.095 196 H CA 0.818 56.873 56.048 0.012 0.000 1.281 196 H CB 0.206 29.934 29.762 -0.056 0.000 1.374 196 H HN 0.273 nan 8.280 nan 0.000 0.545 197 Q N -0.523 119.302 119.800 0.042 0.000 2.280 197 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 197 Q C -0.119 175.838 176.000 -0.073 0.000 0.890 197 Q CA -0.259 55.510 55.803 -0.056 0.000 0.947 197 Q CB 1.028 29.750 28.738 -0.028 0.000 1.081 197 Q HN 0.275 nan 8.270 nan 0.000 0.502 198 C N 1.174 120.456 119.300 -0.029 0.000 2.391 198 C HA 0.644 5.104 4.460 0.000 0.000 0.339 198 C C -0.439 174.484 174.990 -0.112 0.000 1.205 198 C CA -0.964 58.000 59.018 -0.090 0.000 1.937 198 C CB 0.877 28.558 27.740 -0.097 0.000 2.341 198 C HN 0.356 nan 8.230 nan 0.000 0.516 199 L N 5.969 127.040 121.223 -0.254 0.000 2.406 199 L HA 0.582 4.922 4.340 0.000 0.000 0.270 199 L C -2.589 174.063 176.870 -0.363 0.000 0.982 199 L CA -1.822 52.770 54.840 -0.412 0.000 0.843 199 L CB 1.614 43.264 42.059 -0.681 0.000 1.225 199 L HN 0.444 nan 8.230 nan 0.000 0.412 200 P HA 0.299 nan 4.420 nan 0.000 0.287 200 P C -0.936 176.171 177.300 -0.322 0.000 1.281 200 P CA -0.076 62.870 63.100 -0.256 0.000 0.781 200 P CB 1.963 33.569 31.700 -0.155 0.000 0.903 204 D N 2.379 122.739 120.400 -0.066 0.000 2.339 204 D HA 0.357 4.997 4.640 0.000 0.000 0.241 204 D C 0.653 176.923 176.300 -0.049 0.000 1.183 204 D CA -0.068 53.908 54.000 -0.040 0.000 0.859 204 D CB 1.915 42.709 40.800 -0.009 0.000 1.067 204 D HN 0.307 nan 8.370 nan 0.000 0.484 205 V N 1.717 121.620 119.914 -0.018 0.000 3.276 205 V HA 0.670 4.790 4.120 0.000 0.000 0.319 205 V C 0.785 176.904 176.094 0.043 0.000 1.427 205 V CA 0.494 62.809 62.300 0.025 0.000 1.102 205 V CB -0.347 31.571 31.823 0.157 0.000 1.020 205 V HN 0.733 nan 8.190 nan 0.000 0.456 206 G N -0.231 108.517 108.800 -0.088 0.000 2.422 206 G HA2 0.284 4.244 3.960 0.000 0.000 0.607 206 G HA3 0.284 4.244 3.960 0.000 0.000 0.607 206 G C -0.472 174.385 174.900 -0.072 0.000 1.270 206 G CA 0.016 44.993 45.100 -0.206 0.000 0.992 206 G HN 1.214 nan 8.290 nan 0.000 0.499 207 T N -1.309 113.199 114.554 -0.078 0.000 2.932 207 T HA 0.581 4.931 4.350 0.000 0.000 0.318 207 T C -0.745 173.898 174.700 -0.094 0.000 1.265 207 T CA 0.240 62.285 62.100 -0.091 0.000 1.036 207 T CB 1.754 70.531 68.868 -0.151 0.000 1.209 207 T HN 0.420 nan 8.240 nan 0.000 0.484 208 D N 1.805 122.151 120.400 -0.091 0.000 2.369 208 D HA 0.106 4.746 4.640 0.000 0.000 0.211 208 D C 0.410 176.649 176.300 -0.101 0.000 1.077 208 D CA 0.004 53.958 54.000 -0.076 0.000 0.842 208 D CB 0.243 41.009 40.800 -0.057 0.000 0.947 208 D HN 0.430 nan 8.370 nan 0.000 0.509 209 N N 2.273 120.885 118.700 -0.147 0.000 2.421 209 N HA -0.058 4.682 4.740 0.000 0.000 0.260 209 N C 1.012 176.411 175.510 -0.186 0.000 1.173 209 N CA 0.228 53.179 53.050 -0.164 0.000 0.960 209 N CB 0.628 38.992 38.487 -0.205 0.000 1.273 209 N HN 0.030 nan 8.380 nan 0.000 0.497 210 E N 1.857 121.980 120.200 -0.127 0.000 2.209 210 E HA -0.149 4.201 4.350 0.000 0.000 0.196 210 E C 0.988 177.512 176.600 -0.126 0.000 0.993 210 E CA 1.229 57.563 56.400 -0.111 0.000 0.819 210 E CB 0.010 29.667 29.700 -0.071 0.000 0.745 210 E HN 0.599 nan 8.360 nan 0.000 0.477 211 T N 1.831 116.306 114.554 -0.131 0.000 2.701 211 T HA -0.084 4.266 4.350 0.000 0.000 0.263 211 T C 2.129 176.719 174.700 -0.184 0.000 1.040 211 T CA 0.759 62.787 62.100 -0.119 0.000 1.147 211 T CB -0.230 68.582 68.868 -0.092 0.000 0.865 211 T HN 0.096 nan 8.240 nan 0.000 0.426 212 L N 0.636 121.670 121.223 -0.316 0.000 2.079 212 L HA -0.090 4.250 4.340 0.000 0.000 0.210 212 L C 2.442 178.962 176.870 -0.582 0.000 1.081 212 L CA 1.136 55.620 54.840 -0.593 0.000 0.752 212 L CB -0.665 40.793 42.059 -1.001 0.000 0.896 212 L HN 0.271 nan 8.230 nan 0.000 0.433 213 L N -0.582 120.394 121.223 -0.411 0.000 2.191 213 L HA -0.197 4.143 4.340 0.000 0.000 0.212 213 L C 2.536 179.339 176.870 -0.112 0.000 1.103 213 L CA 1.024 55.724 54.840 -0.234 0.000 0.769 213 L CB -0.461 41.509 42.059 -0.149 0.000 0.908 213 L HN 0.224 nan 8.230 nan 0.000 0.438 214 K N -0.784 119.553 120.400 -0.105 0.000 2.262 214 K HA 0.019 4.339 4.320 0.000 0.000 0.200 214 K C 0.388 176.976 176.600 -0.020 0.000 1.049 214 K CA 0.074 56.333 56.287 -0.046 0.000 0.979 214 K CB -0.279 32.197 32.500 -0.040 0.000 0.773 214 K HN 0.129 nan 8.250 nan 0.000 0.474 215 D N 3.101 123.480 120.400 -0.035 0.000 2.520 215 D HA -0.049 4.591 4.640 0.000 0.000 0.243 215 D C -1.399 174.950 176.300 0.081 0.000 1.160 215 D CA -1.220 52.801 54.000 0.035 0.000 0.877 215 D CB 1.160 41.986 40.800 0.044 0.000 1.150 215 D HN 0.003 nan 8.370 nan 0.000 0.494 216 P HA -0.063 nan 4.420 nan 0.000 0.229 216 P C 1.313 178.668 177.300 0.091 0.000 1.160 216 P CA 0.525 63.667 63.100 0.069 0.000 0.777 216 P CB 0.407 32.136 31.700 0.049 0.000 0.814 217 L N -2.469 118.842 121.223 0.147 0.000 2.585 217 L HA 0.145 4.485 4.340 0.000 0.000 0.226 217 L C 1.161 178.193 176.870 0.270 0.000 1.113 217 L CA -0.485 54.460 54.840 0.174 0.000 0.876 217 L CB -0.656 41.521 42.059 0.197 0.000 1.072 217 L HN -0.083 nan 8.230 nan 0.000 0.468 218 Y N 2.513 122.871 120.300 0.097 0.000 2.811 218 Y HA -0.114 4.436 4.550 0.000 0.000 0.334 218 Y C 1.318 177.193 175.900 -0.041 0.000 1.247 218 Y CA 0.054 58.123 58.100 -0.052 0.000 1.526 218 Y CB 0.497 38.817 38.460 -0.232 0.000 1.284 218 Y HN 0.117 nan 8.280 nan 0.000 0.586 219 I N 2.443 122.677 120.570 -0.559 0.000 3.956 219 I HA 0.459 4.630 4.170 0.000 0.000 0.333 219 I C 0.898 176.558 176.117 -0.761 0.000 1.302 219 I CA 0.068 61.035 61.300 -0.555 0.000 1.122 219 I CB -0.150 37.607 38.000 -0.405 0.000 1.013 219 I HN 0.607 nan 8.210 nan 0.000 0.405 220 G N 1.697 109.626 108.800 -1.452 0.000 2.568 220 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 220 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 220 G C -0.460 174.175 174.900 -0.442 0.000 1.347 220 G CA -0.912 43.678 45.100 -0.848 0.000 1.039 220 G HN 0.138 nan 8.290 nan 0.000 0.523 221 L N 0.453 121.563 121.223 -0.188 0.000 2.455 221 L HA 0.161 4.502 4.340 0.000 0.000 0.272 221 L C 0.971 177.800 176.870 -0.068 0.000 1.174 221 L CA 0.039 54.800 54.840 -0.131 0.000 0.869 221 L CB 0.632 42.550 42.059 -0.235 0.000 1.130 221 L HN 0.396 nan 8.230 nan 0.000 0.474 222 R N 3.439 123.945 120.500 0.010 0.000 4.138 222 R HA 0.161 4.501 4.340 0.000 0.000 0.206 222 R C -0.973 175.376 176.300 0.081 0.000 1.667 222 R CA -0.307 55.835 56.100 0.069 0.000 1.481 222 R CB -0.623 29.730 30.300 0.088 0.000 1.388 222 R HN 0.629 nan 8.270 nan 0.000 0.776 223 H N -2.286 116.829 119.070 0.075 0.000 3.037 223 H HA 0.288 4.844 4.556 0.000 0.000 0.336 223 H C -0.952 174.392 175.328 0.026 0.000 1.323 223 H CA -1.248 54.827 56.048 0.046 0.000 1.159 223 H CB 0.515 30.320 29.762 0.072 0.000 1.882 223 H HN -0.229 nan 8.280 nan 0.000 0.535 224 K N 1.534 122.082 120.400 0.247 0.000 2.455 224 K HA 0.061 4.382 4.320 0.000 0.000 0.269 224 K C 0.067 176.803 176.600 0.226 0.000 0.972 224 K CA -0.084 56.291 56.287 0.147 0.000 0.938 224 K CB 0.319 32.870 32.500 0.084 0.000 0.931 224 K HN 0.711 nan 8.250 nan 0.000 0.507 225 R N 1.488 122.041 120.500 0.090 0.000 2.489 225 R HA 0.110 4.450 4.340 0.000 0.000 0.287 225 R C 0.381 176.736 176.300 0.092 0.000 1.053 225 R CA -0.377 55.770 56.100 0.078 0.000 1.036 225 R CB 0.137 30.434 30.300 -0.005 0.000 0.966 225 R HN 0.323 nan 8.270 nan 0.000 0.432 226 I N 4.054 124.706 120.570 0.137 0.000 2.441 226 I HA 0.192 4.362 4.170 0.000 0.000 0.287 226 I C 1.092 177.264 176.117 0.093 0.000 1.049 226 I CA 0.214 61.577 61.300 0.104 0.000 1.381 226 I CB 0.556 38.621 38.000 0.109 0.000 1.409 226 I HN 0.532 nan 8.210 nan 0.000 0.523 227 R N 2.679 123.206 120.500 0.045 0.000 3.076 227 R HA 0.741 5.081 4.340 0.000 0.000 0.239 227 R C 0.257 176.595 176.300 0.064 0.000 1.392 227 R CA -0.353 55.746 56.100 -0.002 0.000 1.044 227 R CB 1.261 31.517 30.300 -0.074 0.000 1.389 227 R HN 0.815 nan 8.270 nan 0.000 0.498 228 G N 0.687 109.516 108.800 0.049 0.000 2.553 228 G HA2 -0.357 3.603 3.960 0.000 0.000 0.242 228 G HA3 -0.357 3.603 3.960 0.000 0.000 0.242 228 G C 0.602 175.576 174.900 0.123 0.000 1.277 228 G CA 0.605 45.747 45.100 0.070 0.000 0.910 228 G HN 0.535 nan 8.290 nan 0.000 0.576 229 Q N -0.231 119.622 119.800 0.089 0.000 2.077 229 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 229 Q C 3.151 179.212 176.000 0.102 0.000 0.989 229 Q CA 3.984 59.840 55.803 0.088 0.000 0.853 229 Q CB -0.958 27.816 28.738 0.060 0.000 0.907 229 Q HN 1.551 nan 8.270 nan 0.000 0.418 230 A N -0.829 122.050 122.820 0.099 0.000 1.883 230 A HA -0.237 4.083 4.320 0.000 0.000 0.217 230 A C 2.047 179.696 177.584 0.108 0.000 1.186 230 A CA 1.723 53.813 52.037 0.088 0.000 0.624 230 A CB -1.193 17.854 19.000 0.078 0.000 0.822 230 A HN 0.626 nan 8.150 nan 0.000 0.444 231 Y N 1.191 121.515 120.300 0.040 0.000 2.114 231 Y HA -0.255 4.296 4.550 0.000 0.000 0.284 231 Y C 1.965 177.914 175.900 0.082 0.000 1.143 231 Y CA 2.244 60.376 58.100 0.053 0.000 1.135 231 Y CB -0.313 38.179 38.460 0.052 0.000 0.980 231 Y HN 0.384 nan 8.280 nan 0.000 0.499 232 D N 0.162 120.693 120.400 0.220 0.000 2.123 232 D HA -0.194 4.446 4.640 0.000 0.000 0.196 232 D C 1.778 178.129 176.300 0.085 0.000 0.992 232 D CA 1.742 55.835 54.000 0.155 0.000 0.833 232 D CB -0.467 40.430 40.800 0.161 0.000 0.954 232 D HN 0.441 nan 8.370 nan 0.000 0.455 233 D N -0.050 120.391 120.400 0.068 0.000 2.117 233 D HA -0.118 4.523 4.640 0.000 0.000 0.197 233 D C 2.188 178.504 176.300 0.027 0.000 0.987 233 D CA 0.320 54.352 54.000 0.053 0.000 0.829 233 D CB -0.324 40.502 40.800 0.043 0.000 0.961 233 D HN 0.148 nan 8.370 nan 0.000 0.460 234 L N 0.750 121.959 121.223 -0.023 0.000 2.042 234 L HA -0.151 4.189 4.340 0.000 0.000 0.210 234 L C 2.096 178.951 176.870 -0.026 0.000 1.076 234 L CA 1.383 56.191 54.840 -0.053 0.000 0.749 234 L CB -0.476 41.499 42.059 -0.139 0.000 0.893 234 L HN -0.003 nan 8.230 nan 0.000 0.432 235 L N -0.558 120.632 121.223 -0.054 0.000 2.046 235 L HA -0.198 4.142 4.340 0.000 0.000 0.208 235 L C 2.356 179.333 176.870 0.178 0.000 1.077 235 L CA 1.728 56.628 54.840 0.099 0.000 0.747 235 L CB -1.482 40.670 42.059 0.156 0.000 0.896 235 L HN 0.367 nan 8.230 nan 0.000 0.432 236 D N -0.309 120.195 120.400 0.173 0.000 2.097 236 D HA -0.222 4.418 4.640 0.000 0.000 0.195 236 D C 2.068 178.375 176.300 0.011 0.000 0.989 236 D CA 1.103 55.178 54.000 0.124 0.000 0.827 236 D CB 0.069 40.965 40.800 0.160 0.000 0.966 236 D HN 0.364 nan 8.370 nan 0.000 0.456 237 E N -0.520 119.698 120.200 0.030 0.000 2.085 237 E HA -0.162 4.188 4.350 0.000 0.000 0.194 237 E C 0.995 177.580 176.600 -0.024 0.000 0.994 237 E CA 0.107 56.505 56.400 -0.003 0.000 0.801 237 E CB -0.094 29.611 29.700 0.008 0.000 0.743 237 E HN 0.097 nan 8.360 nan 0.000 0.453 241 A N 1.769 124.420 122.820 -0.282 0.000 1.873 241 A HA -0.023 4.297 4.320 0.000 0.000 0.215 241 A C 2.280 179.613 177.584 -0.418 0.000 1.186 241 A CA 1.922 53.790 52.037 -0.282 0.000 0.616 241 A CB -0.768 18.103 19.000 -0.215 0.000 0.823 241 A HN 0.106 nan 8.150 nan 0.000 0.442 242 V N 0.683 120.257 119.914 -0.567 0.000 2.343 242 V HA -0.230 3.890 4.120 0.000 0.000 0.247 242 V C 2.992 178.813 176.094 -0.455 0.000 1.051 242 V CA 2.479 64.404 62.300 -0.624 0.000 1.036 242 V CB -1.172 30.214 31.823 -0.729 0.000 0.654 242 V HN 0.863 nan 8.190 nan 0.000 0.451 243 T N -3.828 110.510 114.554 -0.360 0.000 2.985 243 T HA -0.081 4.269 4.350 0.000 0.000 0.266 243 T C 1.937 176.561 174.700 -0.127 0.000 1.076 243 T CA 1.396 63.392 62.100 -0.174 0.000 1.135 243 T CB -0.114 68.704 68.868 -0.082 0.000 0.890 243 T HN 0.345 nan 8.240 nan 0.000 0.480 244 S N 1.017 116.609 115.700 -0.179 0.000 2.387 244 S HA 0.101 4.571 4.470 0.000 0.000 0.226 244 S C 2.135 176.638 174.600 -0.162 0.000 1.026 244 S CA 0.822 58.945 58.200 -0.129 0.000 0.972 244 S CB -0.217 62.910 63.200 -0.122 0.000 0.814 244 S HN 0.548 nan 8.310 nan 0.000 0.477 245 R N -0.192 120.121 120.500 -0.313 0.000 2.062 245 R HA 0.068 4.408 4.340 0.000 0.000 0.226 245 R C 1.435 177.603 176.300 -0.219 0.000 1.125 245 R CA 1.221 57.098 56.100 -0.371 0.000 0.966 245 R CB -0.139 29.743 30.300 -0.697 0.000 0.861 245 R HN 0.498 nan 8.270 nan 0.000 0.433 246 Y N -0.581 119.671 120.300 -0.080 0.000 2.478 246 Y HA 0.319 4.869 4.550 0.000 0.000 0.261 246 Y C 1.000 176.872 175.900 -0.047 0.000 1.127 246 Y CA -0.385 57.674 58.100 -0.068 0.000 1.288 246 Y CB 1.016 39.414 38.460 -0.102 0.000 1.084 246 Y HN 0.362 nan 8.280 nan 0.000 0.530 250 C N 2.935 122.264 119.300 0.047 0.000 2.633 250 C HA 0.205 4.665 4.460 0.000 0.000 0.415 250 C C 1.034 176.051 174.990 0.045 0.000 1.393 250 C CA -0.137 58.904 59.018 0.038 0.000 1.700 250 C CB -1.131 26.637 27.740 0.048 0.000 2.541 250 C HN 0.237 nan 8.230 nan 0.000 0.603 251 L N 7.077 128.335 121.223 0.059 0.000 2.319 251 L HA 0.466 4.806 4.340 0.000 0.000 0.280 251 L C -0.666 176.245 176.870 0.069 0.000 1.099 251 L CA -0.266 54.643 54.840 0.116 0.000 0.828 251 L CB 0.622 42.786 42.059 0.175 0.000 1.150 251 L HN 0.621 nan 8.230 nan 0.000 0.442 252 I N 4.861 125.468 120.570 0.062 0.000 2.382 252 I HA 0.247 4.417 4.170 0.000 0.000 0.285 252 I C 0.001 176.055 176.117 -0.106 0.000 1.007 252 I CA -0.003 61.252 61.300 -0.076 0.000 1.142 252 I CB 1.624 39.527 38.000 -0.162 0.000 1.289 252 I HN 0.524 nan 8.210 nan 0.000 0.453 253 Q N 6.256 125.931 119.800 -0.209 0.000 2.368 253 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 253 Q C -1.307 174.457 176.000 -0.392 0.000 0.980 253 Q CA -0.584 54.976 55.803 -0.405 0.000 0.887 253 Q CB 0.699 29.270 28.738 -0.278 0.000 1.221 253 Q HN 0.431 nan 8.270 nan 0.000 0.458 254 F N 2.661 122.388 119.950 -0.371 0.000 2.443 254 F HA 0.246 4.773 4.527 0.000 0.000 0.353 254 F C 0.462 176.168 175.800 -0.156 0.000 1.101 254 F CA 0.045 57.880 58.000 -0.275 0.000 1.226 254 F CB 1.097 39.814 39.000 -0.472 0.000 1.140 254 F HN 0.561 nan 8.300 nan 0.000 0.557 255 E N 1.577 121.924 120.200 0.245 0.000 2.290 255 E HA 0.293 4.643 4.350 0.000 0.000 0.274 255 E C -1.317 175.447 176.600 0.272 0.000 0.889 255 E CA -0.648 55.851 56.400 0.165 0.000 0.760 255 E CB 0.980 30.683 29.700 0.005 0.000 1.206 255 E HN 0.471 nan 8.360 nan 0.000 0.419 256 D N 2.371 122.874 120.400 0.171 0.000 2.697 256 D HA -0.227 4.413 4.640 0.000 0.000 0.235 256 D C -0.984 175.375 176.300 0.099 0.000 1.167 256 D CA 1.012 55.072 54.000 0.099 0.000 0.656 256 D CB -1.216 39.584 40.800 0.000 0.000 1.025 256 D HN 0.199 nan 8.370 nan 0.000 0.419 257 F N 0.283 120.239 119.950 0.009 0.000 2.399 257 F HA 0.637 5.164 4.527 0.000 0.000 0.328 257 F C 1.259 177.057 175.800 -0.002 0.000 1.084 257 F CA -0.803 57.214 58.000 0.029 0.000 1.053 257 F CB 0.876 39.919 39.000 0.071 0.000 1.209 257 F HN 0.039 nan 8.300 nan 0.000 0.502 258 A N 2.338 125.246 122.820 0.147 0.000 2.448 258 A HA 0.101 4.421 4.320 0.000 0.000 0.239 258 A C 1.321 178.970 177.584 0.110 0.000 1.080 258 A CA 0.177 52.261 52.037 0.079 0.000 0.779 258 A CB -0.192 18.819 19.000 0.018 0.000 1.026 258 A HN 0.969 nan 8.150 nan 0.000 0.499 259 N N 1.105 119.867 118.700 0.104 0.000 2.053 259 N HA -0.290 4.450 4.740 0.000 0.000 0.200 259 N C 1.858 177.516 175.510 0.246 0.000 1.041 259 N CA 3.461 56.623 53.050 0.187 0.000 0.882 259 N CB -0.383 38.190 38.487 0.142 0.000 1.080 259 N HN 0.807 nan 8.380 nan 0.000 0.481 260 A N 0.323 123.220 122.820 0.130 0.000 1.881 260 A HA -0.288 4.032 4.320 0.000 0.000 0.219 260 A C 2.084 179.726 177.584 0.097 0.000 1.215 260 A CA 2.214 54.304 52.037 0.089 0.000 0.648 260 A CB -1.146 17.859 19.000 0.009 0.000 0.832 260 A HN 0.568 nan 8.150 nan 0.000 0.455 261 N N 0.170 118.913 118.700 0.071 0.000 2.084 261 N HA -0.145 4.595 4.740 0.000 0.000 0.190 261 N C 2.009 177.516 175.510 -0.004 0.000 1.030 261 N CA 1.690 54.788 53.050 0.080 0.000 0.849 261 N CB -0.789 37.817 38.487 0.198 0.000 1.012 261 N HN 0.505 nan 8.380 nan 0.000 0.423 262 A N 1.003 123.819 122.820 -0.007 0.000 1.884 262 A HA -0.186 4.134 4.320 0.000 0.000 0.219 262 A C 2.136 179.504 177.584 -0.359 0.000 1.197 262 A CA 1.522 53.416 52.037 -0.237 0.000 0.637 262 A CB -1.110 17.747 19.000 -0.240 0.000 0.827 262 A HN 0.233 nan 8.150 nan 0.000 0.450 263 F N -0.002 119.871 119.950 -0.128 0.000 2.113 263 F HA -0.123 4.404 4.527 0.000 0.000 0.297 263 F C 2.618 178.332 175.800 -0.143 0.000 1.103 263 F CA 1.808 59.735 58.000 -0.122 0.000 1.248 263 F CB -0.375 38.570 39.000 -0.091 0.000 0.999 263 F HN 0.337 nan 8.300 nan 0.000 0.475 264 R N 0.732 121.253 120.500 0.035 0.000 2.092 264 R HA -0.107 4.233 4.340 0.000 0.000 0.231 264 R C 1.894 178.078 176.300 -0.193 0.000 1.119 264 R CA 1.510 57.569 56.100 -0.068 0.000 0.970 264 R CB -1.012 29.246 30.300 -0.070 0.000 0.864 264 R HN 0.318 nan 8.270 nan 0.000 0.440 265 L N 0.578 121.612 121.223 -0.314 0.000 2.056 265 L HA -0.131 4.209 4.340 0.000 0.000 0.207 265 L C 2.480 178.985 176.870 -0.608 0.000 1.078 265 L CA 0.621 55.107 54.840 -0.590 0.000 0.749 265 L CB -0.476 41.140 42.059 -0.737 0.000 0.901 265 L HN 0.239 nan 8.230 nan 0.000 0.433 266 L N -0.436 120.497 121.223 -0.483 0.000 1.989 266 L HA -0.297 4.044 4.340 0.000 0.000 0.211 266 L C 2.698 179.491 176.870 -0.129 0.000 1.071 266 L CA 2.003 56.656 54.840 -0.311 0.000 0.749 266 L CB -1.117 40.783 42.059 -0.266 0.000 0.890 266 L HN 0.310 nan 8.230 nan 0.000 0.431 267 H N 0.082 119.051 119.070 -0.168 0.000 2.387 267 H HA -0.217 4.339 4.556 0.000 0.000 0.299 267 H C 2.196 177.445 175.328 -0.132 0.000 1.099 267 H CA 2.158 58.145 56.048 -0.102 0.000 1.315 267 H CB 0.159 29.882 29.762 -0.065 0.000 1.380 267 H HN 0.433 nan 8.280 nan 0.000 0.513 268 K N -0.509 119.854 120.400 -0.062 0.000 2.155 268 K HA -0.112 4.208 4.320 0.000 0.000 0.203 268 K C 1.315 177.843 176.600 -0.121 0.000 1.052 268 K CA 1.282 57.459 56.287 -0.182 0.000 0.948 268 K CB 0.055 32.270 32.500 -0.474 0.000 0.728 268 K HN 0.389 nan 8.250 nan 0.000 0.448 269 Y N -1.193 119.139 120.300 0.052 0.000 2.444 269 Y HA 0.177 4.727 4.550 0.000 0.000 0.252 269 Y C 2.088 178.041 175.900 0.087 0.000 1.091 269 Y CA -0.636 57.559 58.100 0.159 0.000 1.276 269 Y CB 0.317 38.974 38.460 0.330 0.000 1.170 269 Y HN -0.054 nan 8.280 nan 0.000 0.517 270 R N 1.301 121.876 120.500 0.124 0.000 2.159 270 R HA -0.236 4.104 4.340 0.000 0.000 0.249 270 R C 1.073 177.346 176.300 -0.046 0.000 1.136 270 R CA 2.268 58.408 56.100 0.066 0.000 0.951 270 R CB -0.133 30.150 30.300 -0.027 0.000 0.876 270 R HN 0.354 nan 8.270 nan 0.000 0.440 271 N N -0.428 118.146 118.700 -0.210 0.000 2.299 271 N HA -0.049 4.691 4.740 0.000 0.000 0.187 271 N C 1.123 176.176 175.510 -0.761 0.000 1.099 271 N CA 0.356 53.092 53.050 -0.523 0.000 0.867 271 N CB 0.516 38.802 38.487 -0.336 0.000 0.974 271 N HN 0.300 nan 8.380 nan 0.000 0.477 272 K N -0.290 119.877 120.400 -0.389 0.000 2.244 272 K HA 0.077 4.397 4.320 0.000 0.000 0.200 272 K C -0.194 176.197 176.600 -0.347 0.000 1.052 272 K CA 0.577 56.604 56.287 -0.435 0.000 0.980 272 K CB 0.456 32.637 32.500 -0.531 0.000 0.838 272 K HN -0.020 nan 8.250 nan 0.000 0.481 273 Y N -1.390 119.043 120.300 0.221 0.000 2.662 273 Y HA 0.291 4.841 4.550 0.000 0.000 0.335 273 Y C -0.575 175.548 175.900 0.373 0.000 1.066 273 Y CA -1.457 56.799 58.100 0.260 0.000 1.116 273 Y CB 1.251 39.773 38.460 0.104 0.000 1.308 273 Y HN -0.166 nan 8.280 nan 0.000 0.502 274 C N 2.312 121.853 119.300 0.402 0.000 2.218 274 C HA 0.603 5.063 4.460 0.000 0.000 0.353 274 C C 0.073 175.253 174.990 0.317 0.000 1.070 274 C CA 0.325 59.517 59.018 0.290 0.000 1.497 274 C CB -2.207 25.616 27.740 0.138 0.000 1.951 274 C HN 0.714 nan 8.230 nan 0.000 0.493 275 T N 4.415 119.205 114.554 0.392 0.000 2.843 275 T HA 0.789 5.139 4.350 0.000 0.000 0.302 275 T C -1.162 173.844 174.700 0.510 0.000 1.232 275 T CA -0.375 61.976 62.100 0.417 0.000 1.009 275 T CB 1.365 70.492 68.868 0.432 0.000 1.254 275 T HN 1.010 nan 8.240 nan 0.000 0.504 276 F N 1.333 121.471 119.950 0.313 0.000 2.693 276 F HA 0.645 5.172 4.527 0.000 0.000 0.309 276 F C -1.503 174.440 175.800 0.240 0.000 1.129 276 F CA -1.138 57.023 58.000 0.269 0.000 0.948 276 F CB 1.293 40.535 39.000 0.404 0.000 1.315 276 F HN 0.495 nan 8.300 nan 0.000 0.447 277 N N 2.289 120.993 118.700 0.005 0.000 2.444 277 N HA 0.142 4.882 4.740 0.000 0.000 0.262 277 N C -0.060 175.434 175.510 -0.027 0.000 0.974 277 N CA -0.068 52.894 53.050 -0.146 0.000 0.933 277 N CB 1.503 39.869 38.487 -0.202 0.000 1.137 277 N HN 0.945 nan 8.380 nan 0.000 0.498 278 D N 2.470 122.809 120.400 -0.101 0.000 2.117 278 D HA -0.137 4.504 4.640 0.000 0.000 0.197 278 D C 0.639 177.030 176.300 0.152 0.000 0.987 278 D CA 1.325 55.448 54.000 0.205 0.000 0.829 278 D CB 0.380 41.245 40.800 0.109 0.000 0.961 278 D HN 0.569 nan 8.370 nan 0.000 0.460 279 D N -0.453 119.973 120.400 0.044 0.000 2.178 279 D HA -0.073 4.568 4.640 0.000 0.000 0.202 279 D C 2.239 178.519 176.300 -0.033 0.000 0.974 279 D CA 0.522 54.535 54.000 0.021 0.000 0.841 279 D CB 0.182 40.980 40.800 -0.002 0.000 0.953 279 D HN 0.377 nan 8.370 nan 0.000 0.478 280 I N 0.431 120.932 120.570 -0.114 0.000 2.364 280 I HA -0.177 3.993 4.170 0.000 0.000 0.241 280 I C 2.283 178.309 176.117 -0.152 0.000 1.082 280 I CA 0.799 61.993 61.300 -0.177 0.000 1.401 280 I CB -0.078 37.712 38.000 -0.349 0.000 1.126 280 I HN -0.144 nan 8.210 nan 0.000 0.429 281 Q N 0.538 120.200 119.800 -0.230 0.000 2.204 281 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 281 Q C 2.266 178.005 176.000 -0.435 0.000 0.946 281 Q CA 1.165 56.624 55.803 -0.574 0.000 0.859 281 Q CB -0.231 27.795 28.738 -1.187 0.000 0.946 281 Q HN 0.548 nan 8.270 nan 0.000 0.474 282 G N 0.531 109.338 108.800 0.012 0.000 2.402 282 G HA2 -0.228 3.733 3.960 0.000 0.000 0.216 282 G HA3 -0.228 3.733 3.960 0.000 0.000 0.216 282 G C 1.372 176.407 174.900 0.225 0.000 1.162 282 G CA 1.362 46.648 45.100 0.310 0.000 0.777 282 G HN 0.253 nan 8.290 nan 0.000 0.539 283 T N 1.956 116.600 114.554 0.150 0.000 2.674 283 T HA 0.004 4.354 4.350 0.000 0.000 0.265 283 T C 2.839 177.615 174.700 0.126 0.000 1.039 283 T CA 1.597 63.775 62.100 0.130 0.000 1.150 283 T CB -0.583 68.341 68.868 0.093 0.000 0.864 283 T HN 0.368 nan 8.240 nan 0.000 0.427 284 A N 1.480 124.352 122.820 0.087 0.000 1.884 284 A HA -0.217 4.103 4.320 0.000 0.000 0.219 284 A C 2.588 180.269 177.584 0.162 0.000 1.197 284 A CA 2.570 54.673 52.037 0.110 0.000 0.637 284 A CB -1.406 17.620 19.000 0.044 0.000 0.827 284 A HN 0.454 nan 8.150 nan 0.000 0.450 285 S N -1.255 114.556 115.700 0.186 0.000 2.359 285 S HA -0.168 4.302 4.470 0.000 0.000 0.222 285 S C 1.970 176.693 174.600 0.204 0.000 1.038 285 S CA 1.886 60.231 58.200 0.243 0.000 1.051 285 S CB -0.665 62.759 63.200 0.373 0.000 0.944 285 S HN 0.665 nan 8.310 nan 0.000 0.433 286 V N 1.579 121.606 119.914 0.188 0.000 2.515 286 V HA -0.008 4.112 4.120 0.000 0.000 0.250 286 V C 2.473 178.692 176.094 0.209 0.000 1.058 286 V CA 1.948 64.347 62.300 0.164 0.000 1.064 286 V CB -1.010 30.842 31.823 0.048 0.000 0.675 286 V HN 0.587 nan 8.190 nan 0.000 0.461 287 A N -0.446 122.483 122.820 0.183 0.000 1.855 287 A HA -0.133 4.187 4.320 0.000 0.000 0.215 287 A C 2.308 180.068 177.584 0.292 0.000 1.191 287 A CA 2.132 54.309 52.037 0.233 0.000 0.613 287 A CB -0.844 18.331 19.000 0.292 0.000 0.829 287 A HN 0.423 nan 8.150 nan 0.000 0.442 288 V N -0.011 120.043 119.914 0.233 0.000 2.490 288 V HA -0.221 3.899 4.120 0.000 0.000 0.250 288 V C 2.979 179.155 176.094 0.137 0.000 1.061 288 V CA 1.733 64.144 62.300 0.184 0.000 1.064 288 V CB -1.158 30.762 31.823 0.161 0.000 0.670 288 V HN 0.614 nan 8.190 nan 0.000 0.461 289 A N 0.519 123.428 122.820 0.147 0.000 1.972 289 A HA -0.057 4.263 4.320 0.000 0.000 0.219 289 A C 2.391 179.942 177.584 -0.055 0.000 1.169 289 A CA 1.826 53.916 52.037 0.088 0.000 0.635 289 A CB -0.970 18.129 19.000 0.165 0.000 0.810 289 A HN 0.517 nan 8.150 nan 0.000 0.446 290 G N -0.149 108.618 108.800 -0.055 0.000 2.394 290 G HA2 -0.088 3.873 3.960 0.000 0.000 0.214 290 G HA3 -0.088 3.873 3.960 0.000 0.000 0.214 290 G C 1.550 176.456 174.900 0.010 0.000 1.176 290 G CA 0.907 45.814 45.100 -0.323 0.000 0.786 290 G HN 0.417 nan 8.290 nan 0.000 0.533 291 L N -0.190 121.131 121.223 0.162 0.000 1.989 291 L HA -0.082 4.258 4.340 0.000 0.000 0.211 291 L C 2.793 179.641 176.870 -0.036 0.000 1.071 291 L CA 0.419 55.276 54.840 0.029 0.000 0.749 291 L CB -0.637 41.422 42.059 0.000 0.000 0.890 291 L HN 0.096 nan 8.230 nan 0.000 0.431 292 L N 0.233 121.449 121.223 -0.011 0.000 2.051 292 L HA -0.252 4.088 4.340 0.000 0.000 0.214 292 L C 2.737 179.587 176.870 -0.033 0.000 1.076 292 L CA 2.227 57.058 54.840 -0.015 0.000 0.758 292 L CB -1.348 40.714 42.059 0.005 0.000 0.890 292 L HN 0.248 nan 8.230 nan 0.000 0.433 293 A N -1.339 121.440 122.820 -0.069 0.000 1.929 293 A HA 0.020 4.340 4.320 0.000 0.000 0.216 293 A C 2.450 180.001 177.584 -0.054 0.000 1.176 293 A CA 1.278 53.267 52.037 -0.081 0.000 0.628 293 A CB -0.719 18.184 19.000 -0.161 0.000 0.816 293 A HN 0.373 nan 8.150 nan 0.000 0.444 294 A N -0.004 122.786 122.820 -0.051 0.000 1.972 294 A HA -0.045 4.275 4.320 0.000 0.000 0.219 294 A C 2.046 179.628 177.584 -0.003 0.000 1.169 294 A CA 1.342 53.366 52.037 -0.022 0.000 0.635 294 A CB -0.614 18.365 19.000 -0.035 0.000 0.810 294 A HN 0.482 nan 8.150 nan 0.000 0.446 295 L N -1.267 119.950 121.223 -0.010 0.000 2.187 295 L HA -0.185 4.156 4.340 0.000 0.000 0.213 295 L C 2.545 179.436 176.870 0.035 0.000 1.100 295 L CA 1.273 56.133 54.840 0.034 0.000 0.765 295 L CB -0.378 41.698 42.059 0.029 0.000 0.904 295 L HN 0.352 nan 8.230 nan 0.000 0.437 296 R N -0.630 119.879 120.500 0.015 0.000 2.307 296 R HA 0.050 4.390 4.340 0.000 0.000 0.199 296 R C 1.838 178.149 176.300 0.018 0.000 1.000 296 R CA 0.604 56.713 56.100 0.014 0.000 1.023 296 R CB 0.117 30.419 30.300 0.004 0.000 0.908 296 R HN 0.398 nan 8.270 nan 0.000 0.473 297 I N -0.966 119.619 120.570 0.024 0.000 2.947 297 I HA -0.108 4.063 4.170 0.000 0.000 0.263 297 I C 2.011 178.150 176.117 0.035 0.000 1.130 297 I CA 0.871 62.187 61.300 0.028 0.000 1.448 297 I CB 0.039 38.059 38.000 0.033 0.000 1.222 297 I HN 0.156 nan 8.210 nan 0.000 0.453 298 T N -1.961 112.625 114.554 0.054 0.000 3.113 298 T HA -0.038 4.312 4.350 0.000 0.000 0.263 298 T C 0.857 175.585 174.700 0.047 0.000 1.143 298 T CA 0.090 62.228 62.100 0.063 0.000 1.090 298 T CB -0.103 68.846 68.868 0.135 0.000 0.922 298 T HN 0.111 nan 8.240 nan 0.000 0.521 299 K N 2.372 122.799 120.400 0.044 0.000 3.148 299 K HA -0.151 4.169 4.320 0.000 0.000 0.267 299 K C -0.202 176.418 176.600 0.033 0.000 0.996 299 K CA 1.054 57.361 56.287 0.032 0.000 0.737 299 K CB -2.126 30.385 32.500 0.019 0.000 1.308 299 K HN 0.910 nan 8.250 nan 0.000 0.470 300 N N -1.051 117.683 118.700 0.056 0.000 3.418 300 N HA 0.363 5.103 4.740 0.000 0.000 0.316 300 N C -0.611 174.949 175.510 0.083 0.000 1.601 300 N CA -0.927 52.153 53.050 0.050 0.000 0.805 300 N CB 0.977 39.472 38.487 0.014 0.000 1.873 300 N HN -0.040 nan 8.380 nan 0.000 0.615 301 R N -0.314 120.236 120.500 0.082 0.000 2.598 301 R HA 0.345 4.685 4.340 0.000 0.000 0.279 301 R C 1.006 177.408 176.300 0.170 0.000 0.984 301 R CA -0.798 55.359 56.100 0.096 0.000 0.999 301 R CB 1.599 31.937 30.300 0.063 0.000 1.114 301 R HN 0.450 nan 8.270 nan 0.000 0.493 302 L N 1.595 122.898 121.223 0.132 0.000 2.127 302 L HA -0.155 4.185 4.340 0.000 0.000 0.211 302 L C 1.587 178.556 176.870 0.165 0.000 1.089 302 L CA 1.944 56.864 54.840 0.133 0.000 0.757 302 L CB -0.161 41.930 42.059 0.054 0.000 0.899 302 L HN 0.590 nan 8.230 nan 0.000 0.434 303 S N -0.571 115.198 115.700 0.115 0.000 2.603 303 S HA -0.076 4.394 4.470 0.000 0.000 0.229 303 S C 1.154 175.804 174.600 0.083 0.000 0.972 303 S CA 0.795 59.048 58.200 0.089 0.000 0.935 303 S CB -0.383 62.852 63.200 0.058 0.000 0.769 303 S HN 0.540 nan 8.310 nan 0.000 0.536 304 D N 0.144 120.602 120.400 0.096 0.000 2.346 304 D HA 0.085 4.725 4.640 0.000 0.000 0.206 304 D C 0.343 176.617 176.300 -0.043 0.000 1.001 304 D CA 0.408 54.413 54.000 0.009 0.000 0.871 304 D CB 0.069 40.841 40.800 -0.046 0.000 0.943 304 D HN 0.404 nan 8.370 nan 0.000 0.518 305 H N -0.240 118.839 119.070 0.015 0.000 2.544 305 H HA 0.364 4.921 4.556 0.000 0.000 0.365 305 H C 0.060 175.407 175.328 0.033 0.000 1.268 305 H CA 0.353 56.407 56.048 0.010 0.000 1.400 305 H CB 0.861 30.614 29.762 -0.014 0.000 1.538 305 H HN -0.307 nan 8.280 nan 0.000 0.597 306 T N 1.844 116.498 114.554 0.167 0.000 2.930 306 T HA 0.326 4.676 4.350 0.000 0.000 0.313 306 T C -0.806 173.967 174.700 0.122 0.000 1.019 306 T CA -0.742 61.453 62.100 0.158 0.000 1.004 306 T CB 0.380 69.327 68.868 0.133 0.000 0.987 306 T HN 0.233 nan 8.240 nan 0.000 0.456 307 V N 4.164 124.139 119.914 0.102 0.000 2.481 307 V HA 0.575 4.696 4.120 0.000 0.000 0.286 307 V C -0.203 175.864 176.094 -0.045 0.000 1.042 307 V CA -0.911 61.350 62.300 -0.065 0.000 0.928 307 V CB 1.421 33.116 31.823 -0.213 0.000 0.986 307 V HN 0.700 nan 8.190 nan 0.000 0.462 308 L N 5.405 126.535 121.223 -0.155 0.000 2.325 308 L HA 0.632 4.972 4.340 0.000 0.000 0.281 308 L C -1.050 175.740 176.870 -0.133 0.000 1.004 308 L CA 0.042 54.858 54.840 -0.040 0.000 0.823 308 L CB 1.034 43.090 42.059 -0.004 0.000 1.236 308 L HN 0.468 nan 8.230 nan 0.000 0.415 309 F N 3.633 123.665 119.950 0.137 0.000 2.415 309 F HA 0.420 4.948 4.527 0.000 0.000 0.348 309 F C 0.604 176.480 175.800 0.127 0.000 1.119 309 F CA -0.321 57.752 58.000 0.121 0.000 1.069 309 F CB 1.387 40.422 39.000 0.059 0.000 1.124 309 F HN 0.421 nan 8.300 nan 0.000 0.472 310 Q N 3.431 123.453 119.800 0.370 0.000 2.421 310 Q HA 0.505 4.845 4.340 0.000 0.000 0.242 310 Q C -0.164 175.973 176.000 0.228 0.000 1.024 310 Q CA -0.199 55.771 55.803 0.279 0.000 0.891 310 Q CB 1.014 29.951 28.738 0.332 0.000 1.222 310 Q HN 0.992 nan 8.270 nan 0.000 0.483 311 G N 1.632 110.529 108.800 0.163 0.000 2.465 311 G HA2 0.155 4.115 3.960 0.000 0.000 0.681 311 G HA3 0.155 4.115 3.960 0.000 0.000 0.681 311 G C -0.955 173.962 174.900 0.029 0.000 1.340 311 G CA -0.365 44.788 45.100 0.089 0.000 0.884 311 G HN 0.565 nan 8.290 nan 0.000 0.650 312 A N 0.426 123.228 122.820 -0.029 0.000 3.045 312 A HA 0.834 5.154 4.320 0.000 0.000 0.244 312 A C 0.881 178.403 177.584 -0.104 0.000 0.917 312 A CA 1.062 53.031 52.037 -0.112 0.000 1.075 312 A CB -0.003 18.945 19.000 -0.086 0.000 1.202 312 A HN 2.218 nan 8.150 nan 0.000 0.486 313 G N -0.807 107.958 108.800 -0.059 0.000 3.008 313 G HA2 0.454 4.414 3.960 0.000 0.000 0.181 313 G HA3 0.454 4.414 3.960 0.000 0.000 0.181 313 G C 0.524 175.500 174.900 0.127 0.000 1.309 313 G CA 0.052 45.171 45.100 0.032 0.000 1.009 313 G HN 0.247 nan 8.290 nan 0.000 0.584 314 E N -0.342 119.992 120.200 0.223 0.000 2.086 314 E HA -0.285 4.065 4.350 0.000 0.000 0.205 314 E C 2.733 179.349 176.600 0.026 0.000 1.027 314 E CA 1.676 58.153 56.400 0.129 0.000 0.830 314 E CB -0.220 29.457 29.700 -0.040 0.000 0.751 314 E HN 0.386 nan 8.360 nan 0.000 0.456 315 A N 1.278 124.097 122.820 -0.002 0.000 1.841 315 A HA -0.045 4.275 4.320 0.000 0.000 0.214 315 A C 2.416 179.925 177.584 -0.125 0.000 1.195 315 A CA 1.697 53.720 52.037 -0.023 0.000 0.611 315 A CB -0.864 18.148 19.000 0.020 0.000 0.835 315 A HN 0.303 nan 8.150 nan 0.000 0.443 316 A N -0.082 122.591 122.820 -0.246 0.000 1.873 316 A HA -0.136 4.184 4.320 0.000 0.000 0.218 316 A C 2.213 179.357 177.584 -0.733 0.000 1.193 316 A CA 1.732 53.327 52.037 -0.737 0.000 0.629 316 A CB -0.863 17.750 19.000 -0.646 0.000 0.826 316 A HN 0.483 nan 8.150 nan 0.000 0.447 317 L N -0.805 120.193 121.223 -0.374 0.000 2.042 317 L HA -0.169 4.171 4.340 0.000 0.000 0.210 317 L C 2.857 179.690 176.870 -0.061 0.000 1.076 317 L CA 1.272 55.967 54.840 -0.241 0.000 0.749 317 L CB -0.913 41.127 42.059 -0.030 0.000 0.893 317 L HN 0.524 nan 8.230 nan 0.000 0.432 318 G N 0.120 108.921 108.800 0.001 0.000 2.404 318 G HA2 -0.187 3.774 3.960 0.000 0.000 0.215 318 G HA3 -0.187 3.774 3.960 0.000 0.000 0.215 318 G C 1.592 176.508 174.900 0.028 0.000 1.174 318 G CA 0.603 45.717 45.100 0.024 0.000 0.780 318 G HN 0.270 nan 8.290 nan 0.000 0.537 319 I N 1.416 121.982 120.570 -0.006 0.000 2.226 319 I HA -0.181 3.989 4.170 0.000 0.000 0.245 319 I C 3.312 179.552 176.117 0.205 0.000 1.100 319 I CA 0.965 62.336 61.300 0.120 0.000 1.374 319 I CB -0.252 37.867 38.000 0.200 0.000 1.057 319 I HN 0.246 nan 8.210 nan 0.000 0.413 320 A N 1.066 123.929 122.820 0.071 0.000 1.883 320 A HA -0.297 4.023 4.320 0.000 0.000 0.217 320 A C 2.080 179.858 177.584 0.323 0.000 1.186 320 A CA 2.476 54.670 52.037 0.262 0.000 0.624 320 A CB -0.927 18.036 19.000 -0.061 0.000 0.822 320 A HN 0.495 nan 8.150 nan 0.000 0.444 321 N N -0.042 118.818 118.700 0.267 0.000 2.120 321 N HA -0.111 4.629 4.740 0.000 0.000 0.188 321 N C 1.591 177.223 175.510 0.203 0.000 1.024 321 N CA 1.654 54.865 53.050 0.269 0.000 0.852 321 N CB -0.409 38.215 38.487 0.227 0.000 1.003 321 N HN 0.469 nan 8.380 nan 0.000 0.424 322 L N 0.102 121.430 121.223 0.176 0.000 2.093 322 L HA -0.070 4.270 4.340 0.000 0.000 0.208 322 L C 2.040 179.011 176.870 0.169 0.000 1.085 322 L CA 0.850 55.788 54.840 0.162 0.000 0.755 322 L CB -0.265 41.888 42.059 0.157 0.000 0.904 322 L HN 0.288 nan 8.230 nan 0.000 0.435 323 I N -0.771 119.919 120.570 0.200 0.000 2.163 323 I HA -0.243 3.927 4.170 0.000 0.000 0.243 323 I C 1.476 177.689 176.117 0.160 0.000 1.085 323 I CA 0.559 61.972 61.300 0.188 0.000 1.347 323 I CB -0.314 37.828 38.000 0.237 0.000 1.044 323 I HN -0.031 nan 8.210 nan 0.000 0.408 329 K N 1.879 122.307 120.400 0.046 0.000 2.211 329 K HA -0.122 4.198 4.320 0.000 0.000 0.204 329 K C 1.426 178.048 176.600 0.037 0.000 1.047 329 K CA 1.437 57.749 56.287 0.042 0.000 0.935 329 K CB 0.209 32.737 32.500 0.047 0.000 0.728 329 K HN 0.187 nan 8.250 nan 0.000 0.452 330 E N -1.686 118.538 120.200 0.039 0.000 2.285 330 E HA -0.037 4.313 4.350 0.000 0.000 0.194 330 E C 0.959 177.576 176.600 0.030 0.000 0.997 330 E CA 0.738 57.160 56.400 0.036 0.000 0.845 330 E CB 0.394 30.118 29.700 0.041 0.000 0.782 330 E HN 0.576 nan 8.360 nan 0.000 0.491 331 G N 0.364 109.181 108.800 0.028 0.000 2.318 331 G HA2 -0.185 3.776 3.960 0.000 0.000 0.172 331 G HA3 -0.185 3.776 3.960 0.000 0.000 0.172 331 G C 0.244 175.156 174.900 0.020 0.000 1.002 331 G CA -0.133 44.981 45.100 0.023 0.000 0.697 331 G HN 0.094 nan 8.290 nan 0.000 0.483 332 V N 2.590 122.518 119.914 0.023 0.000 2.881 332 V HA 0.547 4.667 4.120 0.000 0.000 0.303 332 V C 1.329 177.431 176.094 0.013 0.000 1.070 332 V CA 0.338 62.649 62.300 0.018 0.000 1.074 332 V CB 1.570 33.406 31.823 0.022 0.000 1.012 332 V HN 0.867 nan 8.190 nan 0.000 0.482 333 S N 2.904 118.606 115.700 0.004 0.000 2.592 333 S HA 0.236 4.706 4.470 0.000 0.000 0.271 333 S C 0.905 175.499 174.600 -0.010 0.000 1.326 333 S CA -0.394 57.804 58.200 -0.002 0.000 1.024 333 S CB 1.127 64.322 63.200 -0.009 0.000 0.921 333 S HN 0.701 nan 8.310 nan 0.000 0.527 334 K N 1.430 121.824 120.400 -0.011 0.000 2.034 334 K HA -0.253 4.067 4.320 0.000 0.000 0.214 334 K C 2.078 178.639 176.600 -0.064 0.000 1.051 334 K CA 2.302 58.575 56.287 -0.023 0.000 0.931 334 K CB -0.570 31.921 32.500 -0.015 0.000 0.715 334 K HN 0.853 nan 8.250 nan 0.000 0.446 335 E N 0.194 120.353 120.200 -0.068 0.000 2.058 335 E HA -0.264 4.086 4.350 0.000 0.000 0.194 335 E C 1.846 178.387 176.600 -0.099 0.000 0.997 335 E CA 1.782 58.123 56.400 -0.097 0.000 0.801 335 E CB -0.083 29.573 29.700 -0.072 0.000 0.746 335 E HN 0.484 nan 8.360 nan 0.000 0.450 336 E N -0.073 120.089 120.200 -0.063 0.000 2.110 336 E HA -0.190 4.160 4.350 0.000 0.000 0.193 336 E C 1.989 178.561 176.600 -0.048 0.000 0.988 336 E CA 0.841 57.209 56.400 -0.053 0.000 0.804 336 E CB -0.123 29.562 29.700 -0.025 0.000 0.745 336 E HN 0.385 nan 8.360 nan 0.000 0.458 337 A N 1.334 124.135 122.820 -0.033 0.000 1.858 337 A HA -0.192 4.128 4.320 0.000 0.000 0.216 337 A C 2.179 179.751 177.584 -0.019 0.000 1.190 337 A CA 1.184 53.220 52.037 -0.003 0.000 0.617 337 A CB -0.684 18.326 19.000 0.018 0.000 0.827 337 A HN 0.159 nan 8.150 nan 0.000 0.443 338 I N -0.303 120.212 120.570 -0.092 0.000 2.315 338 I HA -0.294 3.876 4.170 0.000 0.000 0.251 338 I C 2.175 178.194 176.117 -0.163 0.000 1.125 338 I CA 1.542 62.747 61.300 -0.159 0.000 1.392 338 I CB -0.331 37.447 38.000 -0.371 0.000 1.065 338 I HN 0.330 nan 8.210 nan 0.000 0.424 339 K N 0.422 120.676 120.400 -0.244 0.000 2.362 339 K HA -0.068 4.252 4.320 0.000 0.000 0.200 339 K C 1.791 178.212 176.600 -0.297 0.000 1.046 339 K CA 0.600 56.615 56.287 -0.453 0.000 0.952 339 K CB -0.031 32.295 32.500 -0.291 0.000 0.753 339 K HN 0.281 nan 8.250 nan 0.000 0.466 340 R N 0.499 120.959 120.500 -0.066 0.000 2.310 340 R HA 0.178 4.518 4.340 0.000 0.000 0.202 340 R C 0.489 176.897 176.300 0.181 0.000 0.933 340 R CA 0.332 56.483 56.100 0.086 0.000 1.054 340 R CB 0.086 30.443 30.300 0.094 0.000 0.985 340 R HN 0.154 nan 8.270 nan 0.000 0.489 341 I N 0.400 121.062 120.570 0.154 0.000 2.389 341 I HA 0.252 4.422 4.170 0.000 0.000 0.288 341 I C -0.626 175.650 176.117 0.265 0.000 0.999 341 I CA -0.669 60.813 61.300 0.304 0.000 1.129 341 I CB 1.198 39.478 38.000 0.467 0.000 1.288 341 I HN -0.165 nan 8.210 nan 0.000 0.444 345 D N 2.427 122.861 120.400 0.058 0.000 2.588 345 D HA 0.416 5.056 4.640 0.000 0.000 0.268 345 D C 1.533 177.857 176.300 0.040 0.000 1.176 345 D CA 0.116 54.139 54.000 0.038 0.000 1.080 345 D CB 0.942 41.751 40.800 0.014 0.000 1.186 345 D HN 0.551 nan 8.370 nan 0.000 0.619 346 S N -0.905 114.812 115.700 0.028 0.000 2.419 346 S HA -0.206 4.264 4.470 0.000 0.000 0.235 346 S C 1.187 175.804 174.600 0.028 0.000 1.019 346 S CA 0.924 59.140 58.200 0.027 0.000 0.982 346 S CB -0.519 62.691 63.200 0.017 0.000 0.789 346 S HN 0.497 nan 8.310 nan 0.000 0.490 347 K N 1.105 121.521 120.400 0.027 0.000 2.374 347 K HA 0.422 4.742 4.320 0.000 0.000 0.196 347 K C 0.960 177.582 176.600 0.037 0.000 1.023 347 K CA 0.258 56.562 56.287 0.028 0.000 1.103 347 K CB 0.454 32.967 32.500 0.021 0.000 0.848 347 K HN 0.558 nan 8.250 nan 0.000 0.528 348 G N 1.239 110.066 108.800 0.045 0.000 2.409 348 G HA2 -0.174 3.786 3.960 0.000 0.000 0.421 348 G HA3 -0.174 3.786 3.960 0.000 0.000 0.421 348 G C -1.486 173.453 174.900 0.066 0.000 1.259 348 G CA -0.990 44.143 45.100 0.055 0.000 1.011 348 G HN 0.051 nan 8.290 nan 0.000 0.497 349 L N 0.683 121.951 121.223 0.075 0.000 2.525 349 L HA 0.485 4.825 4.340 0.000 0.000 0.278 349 L C 0.867 177.796 176.870 0.099 0.000 1.218 349 L CA 0.115 55.012 54.840 0.096 0.000 0.878 349 L CB 0.106 42.216 42.059 0.084 0.000 1.127 349 L HN 0.438 nan 8.230 nan 0.000 0.492 350 I N 6.574 127.204 120.570 0.100 0.000 2.322 350 I HA 0.248 4.419 4.170 0.000 0.000 0.292 350 I C -0.218 175.932 176.117 0.054 0.000 1.060 350 I CA -0.427 60.906 61.300 0.055 0.000 1.309 350 I CB 0.576 38.585 38.000 0.014 0.000 1.415 350 I HN 0.516 nan 8.210 nan 0.000 0.492 351 V N 3.165 123.123 119.914 0.074 0.000 2.914 351 V HA 0.501 4.622 4.120 0.000 0.000 0.314 351 V C -0.147 175.985 176.094 0.064 0.000 1.084 351 V CA -1.307 61.057 62.300 0.107 0.000 0.963 351 V CB 1.766 33.715 31.823 0.210 0.000 1.025 351 V HN 0.558 nan 8.190 nan 0.000 0.432 352 K N 1.777 122.217 120.400 0.066 0.000 2.524 352 K HA 0.376 4.696 4.320 0.000 0.000 0.279 352 K C 1.252 177.883 176.600 0.053 0.000 0.993 352 K CA 1.121 57.436 56.287 0.048 0.000 1.030 352 K CB 0.286 32.820 32.500 0.057 0.000 0.891 352 K HN 1.675 nan 8.250 nan 0.000 0.488 353 G N 1.818 110.639 108.800 0.035 0.000 2.162 353 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 353 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 353 G C 0.340 175.260 174.900 0.033 0.000 0.976 353 G CA 0.411 45.530 45.100 0.032 0.000 0.655 353 G HN 0.636 nan 8.290 nan 0.000 0.533 357 S N -1.016 114.685 115.700 0.000 0.000 3.572 357 S HA -0.134 4.336 4.470 0.000 0.000 0.394 357 S C -0.415 174.180 174.600 -0.009 0.000 0.923 357 S CA 1.323 59.519 58.200 -0.006 0.000 1.291 357 S CB -1.771 61.427 63.200 -0.003 0.000 0.914 357 S HN 0.923 nan 8.310 nan 0.000 0.545 358 L N 0.710 121.925 121.223 -0.013 0.000 2.386 358 L HA 0.638 4.978 4.340 0.000 0.000 0.271 358 L C 0.487 177.338 176.870 -0.032 0.000 0.993 358 L CA -0.563 54.267 54.840 -0.017 0.000 0.819 358 L CB 2.162 44.217 42.059 -0.006 0.000 1.294 358 L HN 0.351 nan 8.230 nan 0.000 0.414 359 T N 1.404 115.929 114.554 -0.048 0.000 2.934 359 T HA 0.346 4.697 4.350 0.000 0.000 0.283 359 T C -1.845 172.816 174.700 -0.066 0.000 1.005 359 T CA -1.857 60.199 62.100 -0.073 0.000 1.041 359 T CB 1.675 70.474 68.868 -0.116 0.000 1.042 359 T HN 0.295 nan 8.240 nan 0.000 0.505 360 P HA -0.094 nan 4.420 nan 0.000 0.216 360 P C 1.024 178.282 177.300 -0.070 0.000 1.154 360 P CA 1.252 64.307 63.100 -0.075 0.000 0.865 360 P CB 0.182 31.822 31.700 -0.101 0.000 0.789 361 E N -0.477 119.655 120.200 -0.113 0.000 2.077 361 E HA -0.178 4.172 4.350 0.000 0.000 0.193 361 E C 1.904 178.560 176.600 0.093 0.000 0.989 361 E CA 1.325 57.676 56.400 -0.082 0.000 0.800 361 E CB -0.376 29.168 29.700 -0.259 0.000 0.746 361 E HN 0.261 nan 8.360 nan 0.000 0.452 362 K N 0.265 120.678 120.400 0.022 0.000 2.057 362 K HA -0.154 4.166 4.320 0.000 0.000 0.206 362 K C 2.139 178.826 176.600 0.145 0.000 1.050 362 K CA 1.174 57.505 56.287 0.073 0.000 0.935 362 K CB -0.045 32.446 32.500 -0.014 0.000 0.715 362 K HN -0.051 nan 8.250 nan 0.000 0.439 363 E N 0.670 120.915 120.200 0.075 0.000 2.219 363 E HA -0.225 4.126 4.350 0.000 0.000 0.198 363 E C 1.616 178.265 176.600 0.082 0.000 0.998 363 E CA 1.268 57.699 56.400 0.052 0.000 0.818 363 E CB -0.171 29.543 29.700 0.024 0.000 0.741 363 E HN 0.357 nan 8.360 nan 0.000 0.477 364 H N -1.996 117.069 119.070 -0.009 0.000 2.457 364 H HA -0.139 4.417 4.556 0.000 0.000 0.297 364 H C 0.327 175.423 175.328 -0.387 0.000 1.092 364 H CA 1.160 57.093 56.048 -0.192 0.000 1.309 364 H CB 0.143 29.760 29.762 -0.241 0.000 1.382 364 H HN 0.220 nan 8.280 nan 0.000 0.535 365 F N -0.440 119.445 119.950 -0.110 0.000 2.668 365 F HA 0.345 4.872 4.527 0.000 0.000 0.301 365 F C 0.724 176.067 175.800 -0.762 0.000 1.106 365 F CA -0.240 57.565 58.000 -0.325 0.000 1.289 365 F CB 0.306 39.183 39.000 -0.204 0.000 1.006 365 F HN 0.014 nan 8.300 nan 0.000 0.535 366 A N 0.856 123.497 122.820 -0.298 0.000 2.347 366 A HA 0.455 4.775 4.320 0.000 0.000 0.287 366 A C -0.283 177.114 177.584 -0.312 0.000 1.199 366 A CA -0.131 51.728 52.037 -0.297 0.000 0.851 366 A CB -0.290 18.662 19.000 -0.080 0.000 1.118 366 A HN 0.255 nan 8.150 nan 0.000 0.525 367 H N 1.166 120.125 119.070 -0.184 0.000 2.595 367 H HA 0.331 4.887 4.556 0.000 0.000 0.346 367 H C -0.231 175.147 175.328 0.083 0.000 1.181 367 H CA -1.011 54.927 56.048 -0.184 0.000 1.242 367 H CB 0.715 30.107 29.762 -0.616 0.000 1.652 367 H HN 0.599 nan 8.280 nan 0.000 0.548 368 E N 2.093 122.448 120.200 0.258 0.000 2.328 368 E HA 0.074 4.424 4.350 0.000 0.000 0.265 368 E C -0.041 176.798 176.600 0.398 0.000 1.057 368 E CA 0.740 57.284 56.400 0.240 0.000 0.916 368 E CB 0.085 29.879 29.700 0.156 0.000 0.993 368 E HN 0.510 nan 8.360 nan 0.000 0.446 369 H N 0.754 119.955 119.070 0.219 0.000 2.984 369 H HA 0.021 4.577 4.556 0.000 0.000 0.298 369 H C -0.270 175.140 175.328 0.137 0.000 1.378 369 H CA -0.668 55.508 56.048 0.212 0.000 1.241 369 H CB 0.731 30.716 29.762 0.371 0.000 1.894 369 H HN 0.663 nan 8.280 nan 0.000 0.511 376 N N 2.636 121.360 118.700 0.039 0.000 2.452 376 N HA -0.049 4.692 4.740 0.000 0.000 0.266 376 N C 0.904 176.439 175.510 0.042 0.000 1.209 376 N CA 0.136 53.209 53.050 0.038 0.000 0.929 376 N CB 1.202 39.708 38.487 0.031 0.000 1.063 376 N HN 0.263 nan 8.380 nan 0.000 0.472 377 L N 4.872 126.127 121.223 0.053 0.000 2.012 377 L HA -0.131 4.209 4.340 0.000 0.000 0.210 377 L C 2.293 179.190 176.870 0.046 0.000 1.073 377 L CA 1.870 56.747 54.840 0.061 0.000 0.748 377 L CB -0.596 41.519 42.059 0.093 0.000 0.891 377 L HN 0.758 nan 8.230 nan 0.000 0.431 378 E N -0.852 119.375 120.200 0.044 0.000 2.085 378 E HA -0.260 4.090 4.350 0.000 0.000 0.194 378 E C 1.681 178.300 176.600 0.032 0.000 0.994 378 E CA 1.578 58.000 56.400 0.037 0.000 0.801 378 E CB -0.046 29.673 29.700 0.032 0.000 0.743 378 E HN 0.561 nan 8.360 nan 0.000 0.453 379 D N 0.336 120.750 120.400 0.023 0.000 2.144 379 D HA -0.146 4.494 4.640 0.000 0.000 0.199 379 D C 2.047 178.346 176.300 -0.001 0.000 0.984 379 D CA 0.894 54.901 54.000 0.012 0.000 0.834 379 D CB -0.171 40.638 40.800 0.014 0.000 0.955 379 D HN 0.342 nan 8.370 nan 0.000 0.465 380 I N 0.618 121.188 120.570 -0.000 0.000 2.226 380 I HA -0.226 3.944 4.170 0.000 0.000 0.245 380 I C 2.410 178.494 176.117 -0.056 0.000 1.100 380 I CA 0.605 61.882 61.300 -0.038 0.000 1.374 380 I CB -0.217 37.770 38.000 -0.021 0.000 1.057 380 I HN -0.115 nan 8.210 nan 0.000 0.413 381 V N 0.982 120.895 119.914 -0.002 0.000 2.332 381 V HA -0.303 3.817 4.120 0.000 0.000 0.248 381 V C 2.395 178.554 176.094 0.109 0.000 1.055 381 V CA 1.876 64.203 62.300 0.045 0.000 1.038 381 V CB -0.780 31.075 31.823 0.053 0.000 0.651 381 V HN 0.407 nan 8.190 nan 0.000 0.450 382 K N -0.356 120.079 120.400 0.058 0.000 2.097 382 K HA -0.182 4.138 4.320 0.000 0.000 0.205 382 K C 2.078 178.546 176.600 -0.220 0.000 1.050 382 K CA 1.497 57.746 56.287 -0.064 0.000 0.938 382 K CB -0.271 32.209 32.500 -0.032 0.000 0.718 382 K HN 0.504 nan 8.250 nan 0.000 0.442 383 D N 1.012 121.326 120.400 -0.144 0.000 2.091 383 D HA -0.115 4.525 4.640 0.000 0.000 0.199 383 D C 1.852 178.014 176.300 -0.229 0.000 0.980 383 D CA 0.923 54.833 54.000 -0.151 0.000 0.831 383 D CB 0.235 41.005 40.800 -0.049 0.000 0.987 383 D HN -0.032 nan 8.370 nan 0.000 0.460 384 I N 0.893 121.285 120.570 -0.296 0.000 2.394 384 I HA -0.133 4.037 4.170 0.000 0.000 0.251 384 I C 0.830 176.807 176.117 -0.233 0.000 1.136 384 I CA 0.669 61.721 61.300 -0.414 0.000 1.425 384 I CB -0.776 36.894 38.000 -0.550 0.000 1.079 384 I HN 0.175 nan 8.210 nan 0.000 0.425 385 K N 0.790 121.110 120.400 -0.134 0.000 3.653 385 K HA -0.144 4.176 4.320 0.000 0.000 0.275 385 K C -2.218 174.470 176.600 0.147 0.000 0.962 385 K CA -0.140 56.158 56.287 0.019 0.000 0.773 385 K CB -1.231 31.066 32.500 -0.338 0.000 1.463 385 K HN 0.339 nan 8.250 nan 0.000 0.450 386 P HA 0.035 nan 4.420 nan 0.000 0.276 386 P C 0.662 177.992 177.300 0.051 0.000 1.252 386 P CA -0.070 63.063 63.100 0.055 0.000 0.802 386 P CB 1.004 32.705 31.700 0.001 0.000 1.035 387 T N -2.977 111.600 114.554 0.038 0.000 3.014 387 T HA 0.205 4.556 4.350 0.000 0.000 0.250 387 T C 0.578 175.297 174.700 0.032 0.000 1.060 387 T CA 0.110 62.234 62.100 0.040 0.000 1.040 387 T CB -0.123 68.764 68.868 0.032 0.000 0.971 387 T HN 0.185 nan 8.240 nan 0.000 0.497 388 V N 1.900 121.790 119.914 -0.039 0.000 2.577 388 V HA 0.504 4.624 4.120 0.000 0.000 0.303 388 V C -0.929 175.023 176.094 -0.236 0.000 1.042 388 V CA -1.014 61.169 62.300 -0.195 0.000 0.872 388 V CB 2.317 33.975 31.823 -0.275 0.000 0.998 388 V HN 0.382 nan 8.190 nan 0.000 0.423 389 L N 6.152 127.214 121.223 -0.268 0.000 2.316 389 L HA 0.628 4.968 4.340 0.000 0.000 0.280 389 L C -1.085 175.749 176.870 -0.060 0.000 1.006 389 L CA -0.386 54.311 54.840 -0.238 0.000 0.836 389 L CB 1.345 43.143 42.059 -0.434 0.000 1.221 389 L HN 0.593 nan 8.230 nan 0.000 0.418 390 I N 3.985 124.569 120.570 0.024 0.000 2.362 390 I HA 0.346 4.516 4.170 0.000 0.000 0.289 390 I C 0.609 177.027 176.117 0.502 0.000 0.994 390 I CA -0.489 60.989 61.300 0.296 0.000 1.158 390 I CB 1.876 39.989 38.000 0.188 0.000 1.315 390 I HN 0.583 nan 8.210 nan 0.000 0.451 391 G N 5.305 114.437 108.800 0.553 0.000 2.335 391 G HA2 0.517 4.477 3.960 0.000 0.000 0.314 391 G HA3 0.517 4.477 3.960 0.000 0.000 0.314 391 G C -0.113 174.908 174.900 0.201 0.000 1.129 391 G CA -0.291 44.998 45.100 0.315 0.000 0.912 391 G HN 0.559 nan 8.290 nan 0.000 0.443 392 V N -0.097 119.934 119.914 0.195 0.000 2.886 392 V HA 0.661 4.781 4.120 0.000 0.000 0.368 392 V C 0.508 176.653 176.094 0.086 0.000 1.313 392 V CA -0.016 62.361 62.300 0.129 0.000 1.491 392 V CB 0.274 32.183 31.823 0.143 0.000 1.345 392 V HN 0.928 nan 8.190 nan 0.000 0.646 393 A N 0.659 123.519 122.820 0.067 0.000 2.551 393 A HA 0.837 5.157 4.320 0.000 0.000 0.252 393 A C 1.635 179.235 177.584 0.026 0.000 1.199 393 A CA 0.530 52.597 52.037 0.050 0.000 0.972 393 A CB 0.394 19.434 19.000 0.067 0.000 1.153 393 A HN 2.202 nan 8.150 nan 0.000 0.559 394 A N -0.259 122.569 122.820 0.014 0.000 2.826 394 A HA -0.162 4.158 4.320 0.000 0.000 0.274 394 A C 0.108 177.691 177.584 -0.002 0.000 1.443 394 A CA 1.058 53.096 52.037 0.002 0.000 0.833 394 A CB -2.309 16.692 19.000 0.003 0.000 1.023 394 A HN 0.516 nan 8.150 nan 0.000 0.600 395 I N 0.808 121.375 120.570 -0.005 0.000 2.291 395 I HA 0.308 4.478 4.170 0.000 0.000 0.292 395 I C 1.868 177.976 176.117 -0.016 0.000 1.064 395 I CA 0.727 62.027 61.300 0.000 0.000 1.269 395 I CB -0.453 37.559 38.000 0.020 0.000 1.418 395 I HN 0.501 nan 8.210 nan 0.000 0.485 396 G N 6.198 114.996 108.800 -0.003 0.000 3.982 396 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 396 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 396 G C 0.928 175.823 174.900 -0.008 0.000 0.858 396 G CA 0.831 45.932 45.100 0.003 0.000 0.716 396 G HN 0.793 nan 8.290 nan 0.000 1.446 397 G N -0.434 108.373 108.800 0.011 0.000 4.294 397 G HA2 0.578 4.538 3.960 0.000 0.000 0.301 397 G HA3 0.578 4.538 3.960 0.000 0.000 0.301 397 G C 1.182 176.108 174.900 0.044 0.000 1.321 397 G CA 0.952 46.062 45.100 0.017 0.000 1.190 397 G HN 0.988 nan 8.290 nan 0.000 0.600 398 A N 1.068 123.899 122.820 0.018 0.000 1.915 398 A HA -0.115 4.205 4.320 0.000 0.000 0.220 398 A C 1.022 178.794 177.584 0.314 0.000 1.198 398 A CA 0.802 52.913 52.037 0.122 0.000 0.647 398 A CB -0.469 18.590 19.000 0.099 0.000 0.825 398 A HN 0.346 nan 8.150 nan 0.000 0.456 399 F N 2.341 122.325 119.950 0.056 0.000 2.685 399 F HA 0.205 4.733 4.527 0.000 0.000 0.349 399 F C 1.502 177.323 175.800 0.036 0.000 1.294 399 F CA -0.313 57.713 58.000 0.043 0.000 1.201 399 F CB -1.642 37.385 39.000 0.045 0.000 1.615 399 F HN 0.245 nan 8.300 nan 0.000 0.674 400 T N -1.872 112.805 114.554 0.204 0.000 2.748 400 T HA 0.016 4.366 4.350 0.000 0.000 0.304 400 T C 1.379 176.127 174.700 0.081 0.000 1.041 400 T CA -0.436 61.733 62.100 0.115 0.000 1.033 400 T CB 1.034 69.940 68.868 0.063 0.000 0.995 400 T HN 0.589 nan 8.240 nan 0.000 0.536 401 Q N 0.228 120.030 119.800 0.005 0.000 2.112 401 Q HA -0.274 4.067 4.340 0.000 0.000 0.206 401 Q C 2.255 178.168 176.000 -0.146 0.000 0.987 401 Q CA 2.073 57.763 55.803 -0.189 0.000 0.858 401 Q CB -0.238 28.130 28.738 -0.616 0.000 0.905 401 Q HN 0.820 nan 8.270 nan 0.000 0.420 402 Q N 0.274 120.014 119.800 -0.101 0.000 2.020 402 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 402 Q C 2.103 178.076 176.000 -0.044 0.000 0.982 402 Q CA 1.648 57.410 55.803 -0.067 0.000 0.838 402 Q CB -0.292 28.423 28.738 -0.038 0.000 0.899 402 Q HN 0.389 nan 8.270 nan 0.000 0.423 403 I N 0.434 120.990 120.570 -0.024 0.000 2.118 403 I HA -0.281 3.890 4.170 0.000 0.000 0.241 403 I C 2.191 178.239 176.117 -0.115 0.000 1.070 403 I CA 1.573 62.843 61.300 -0.050 0.000 1.327 403 I CB -1.069 36.916 38.000 -0.026 0.000 1.034 403 I HN 0.265 nan 8.210 nan 0.000 0.405 404 L N -0.108 121.074 121.223 -0.067 0.000 2.131 404 L HA -0.226 4.115 4.340 0.000 0.000 0.210 404 L C 2.653 179.471 176.870 -0.087 0.000 1.092 404 L CA 1.239 56.036 54.840 -0.072 0.000 0.759 404 L CB -0.536 41.553 42.059 0.049 0.000 0.903 404 L HN 0.375 nan 8.230 nan 0.000 0.435 405 Q N -0.436 119.323 119.800 -0.069 0.000 2.137 405 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 405 Q C 0.364 176.281 176.000 -0.139 0.000 0.960 405 Q CA 0.387 56.146 55.803 -0.074 0.000 0.847 405 Q CB 0.045 28.746 28.738 -0.062 0.000 0.915 405 Q HN 0.476 nan 8.270 nan 0.000 0.448 409 A N 0.116 122.800 122.820 -0.227 0.000 1.887 409 A HA 0.408 4.728 4.320 0.000 0.000 0.212 409 A C 1.305 178.938 177.584 0.081 0.000 1.198 409 A CA 1.607 53.615 52.037 -0.047 0.000 0.628 409 A CB -0.642 18.397 19.000 0.065 0.000 0.847 409 A HN 0.936 nan 8.150 nan 0.000 0.449 410 F N -0.163 119.764 119.950 -0.039 0.000 2.660 410 F HA 0.420 4.947 4.527 0.000 0.000 0.302 410 F C -0.066 175.707 175.800 -0.045 0.000 1.103 410 F CA -1.360 56.614 58.000 -0.043 0.000 1.340 410 F CB -0.564 38.405 39.000 -0.052 0.000 1.048 410 F HN -0.048 nan 8.300 nan 0.000 0.551 411 N N 1.176 119.851 118.700 -0.041 0.000 2.310 411 N HA 0.130 4.870 4.740 0.000 0.000 0.292 411 N C 0.497 175.982 175.510 -0.041 0.000 1.049 411 N CA -0.403 52.619 53.050 -0.046 0.000 0.849 411 N CB 2.562 40.990 38.487 -0.099 0.000 1.532 411 N HN 0.037 nan 8.380 nan 0.000 0.479 412 K N 1.193 121.581 120.400 -0.020 0.000 2.097 412 K HA 0.049 4.369 4.320 0.000 0.000 0.205 412 K C -0.116 176.478 176.600 -0.011 0.000 1.050 412 K CA 1.308 57.587 56.287 -0.012 0.000 0.938 412 K CB 0.379 32.875 32.500 -0.007 0.000 0.718 412 K HN 0.383 nan 8.250 nan 0.000 0.442 413 R N 1.113 121.608 120.500 -0.009 0.000 2.721 413 R HA 0.260 4.600 4.340 0.000 0.000 0.272 413 R C -2.801 173.501 176.300 0.003 0.000 1.721 413 R CA -1.726 54.378 56.100 0.007 0.000 1.325 413 R CB 1.639 31.954 30.300 0.025 0.000 1.271 413 R HN 0.073 nan 8.270 nan 0.000 0.556 414 P HA 0.137 nan 4.420 nan 0.000 0.271 414 P C -0.152 177.128 177.300 -0.035 0.000 1.218 414 P CA -0.271 62.795 63.100 -0.057 0.000 0.780 414 P CB 0.708 32.335 31.700 -0.121 0.000 0.901 415 I N 4.158 124.675 120.570 -0.089 0.000 2.312 415 I HA 0.289 4.459 4.170 0.000 0.000 0.290 415 I C -0.029 175.965 176.117 -0.204 0.000 1.008 415 I CA -0.453 60.745 61.300 -0.171 0.000 1.226 415 I CB 0.324 38.101 38.000 -0.372 0.000 1.371 415 I HN 0.188 nan 8.210 nan 0.000 0.468 416 I N 6.876 127.453 120.570 0.012 0.000 2.382 416 I HA 0.350 4.520 4.170 0.000 0.000 0.286 416 I C -0.697 175.742 176.117 0.537 0.000 1.002 416 I CA -0.524 60.897 61.300 0.202 0.000 1.135 416 I CB 1.396 39.577 38.000 0.303 0.000 1.288 416 I HN 0.186 nan 8.210 nan 0.000 0.448 417 F N 4.780 124.904 119.950 0.290 0.000 2.366 417 F HA 0.480 5.007 4.527 0.000 0.000 0.366 417 F C 0.689 176.638 175.800 0.250 0.000 1.096 417 F CA -1.683 56.413 58.000 0.160 0.000 1.060 417 F CB 1.606 40.684 39.000 0.129 0.000 1.282 417 F HN 0.497 nan 8.300 nan 0.000 0.450 418 A N 5.596 128.571 122.820 0.259 0.000 2.910 418 A HA 0.446 4.766 4.320 0.000 0.000 0.316 418 A C 0.954 178.571 177.584 0.056 0.000 1.493 418 A CA -0.176 51.936 52.037 0.125 0.000 1.150 418 A CB -0.391 18.773 19.000 0.273 0.000 1.159 418 A HN 0.825 nan 8.150 nan 0.000 0.526 419 L N 0.663 121.931 121.223 0.075 0.000 2.270 419 L HA -0.003 4.337 4.340 0.000 0.000 0.210 419 L C 1.117 178.009 176.870 0.037 0.000 1.104 419 L CA 0.260 55.128 54.840 0.046 0.000 0.804 419 L CB -0.371 41.742 42.059 0.090 0.000 0.937 419 L HN 0.507 nan 8.230 nan 0.000 0.450 420 S N 1.171 116.889 115.700 0.030 0.000 2.558 420 S HA 0.060 4.530 4.470 0.000 0.000 0.291 420 S C 0.097 174.702 174.600 0.008 0.000 1.306 420 S CA -0.031 58.178 58.200 0.016 0.000 1.056 420 S CB 0.195 63.394 63.200 -0.000 0.000 0.836 420 S HN 0.284 nan 8.310 nan 0.000 0.504 421 N N 2.614 121.307 118.700 -0.011 0.000 2.312 421 N HA 0.530 5.270 4.740 0.000 0.000 0.296 421 N C -2.628 172.855 175.510 -0.044 0.000 1.193 421 N CA -1.524 51.503 53.050 -0.038 0.000 0.773 421 N CB 1.634 40.078 38.487 -0.072 0.000 1.435 421 N HN 0.278 nan 8.380 nan 0.000 0.484 422 P HA 0.155 nan 4.420 nan 0.000 0.318 422 P C 0.554 177.822 177.300 -0.054 0.000 1.309 422 P CA 0.051 63.107 63.100 -0.074 0.000 0.736 422 P CB 0.296 31.948 31.700 -0.081 0.000 1.440 423 T N -0.307 114.197 114.554 -0.085 0.000 2.737 423 T HA -0.163 4.187 4.350 0.000 0.000 0.269 423 T C 1.895 176.596 174.700 0.001 0.000 1.040 423 T CA 2.474 64.521 62.100 -0.088 0.000 1.142 423 T CB -1.165 67.593 68.868 -0.183 0.000 0.861 423 T HN 0.621 nan 8.240 nan 0.000 0.456 424 S N 0.562 116.257 115.700 -0.008 0.000 2.469 424 S HA -0.026 4.444 4.470 0.000 0.000 0.238 424 S C 1.681 176.292 174.600 0.019 0.000 0.998 424 S CA 0.795 59.002 58.200 0.013 0.000 0.957 424 S CB -0.155 63.046 63.200 0.001 0.000 0.764 424 S HN 0.203 nan 8.310 nan 0.000 0.514 425 K N 1.498 121.905 120.400 0.012 0.000 2.358 425 K HA 0.519 4.840 4.320 0.000 0.000 0.197 425 K C 0.480 177.087 176.600 0.012 0.000 1.025 425 K CA 0.273 56.564 56.287 0.006 0.000 1.104 425 K CB 0.113 32.609 32.500 -0.006 0.000 0.855 425 K HN 0.459 nan 8.250 nan 0.000 0.531 426 A N 1.336 124.192 122.820 0.060 0.000 2.545 426 A HA -0.000 4.320 4.320 0.000 0.000 0.253 426 A C 0.750 178.333 177.584 -0.002 0.000 1.074 426 A CA 0.018 52.117 52.037 0.103 0.000 0.760 426 A CB 0.094 19.302 19.000 0.348 0.000 1.005 426 A HN 0.232 nan 8.150 nan 0.000 0.506 427 E N 0.503 120.597 120.200 -0.177 0.000 2.187 427 E HA -0.150 4.200 4.350 0.000 0.000 0.199 427 E C 0.770 177.211 176.600 -0.265 0.000 1.004 427 E CA 1.878 58.004 56.400 -0.457 0.000 0.813 427 E CB -0.451 28.428 29.700 -1.368 0.000 0.736 427 E HN 1.052 nan 8.360 nan 0.000 0.468 428 C N -4.534 114.706 119.300 -0.100 0.000 3.253 428 C HA 0.537 4.997 4.460 0.000 0.000 0.342 428 C C -0.017 174.864 174.990 -0.182 0.000 1.306 428 C CA -1.125 57.857 59.018 -0.059 0.000 1.207 428 C CB 1.224 28.968 27.740 0.007 0.000 1.479 428 C HN 0.034 nan 8.230 nan 0.000 0.469 429 T N 1.202 115.542 114.554 -0.356 0.000 2.847 429 T HA 0.583 4.933 4.350 0.000 0.000 0.279 429 T C 1.401 175.390 174.700 -1.184 0.000 0.984 429 T CA 0.330 61.983 62.100 -0.745 0.000 0.988 429 T CB 1.424 70.118 68.868 -0.291 0.000 1.040 429 T HN 1.390 nan 8.240 nan 0.000 0.528 430 A N 0.884 122.898 122.820 -1.345 0.000 1.873 430 A HA -0.069 4.251 4.320 0.000 0.000 0.215 430 A C 2.184 179.249 177.584 -0.865 0.000 1.186 430 A CA 1.122 52.453 52.037 -1.177 0.000 0.616 430 A CB -0.509 18.247 19.000 -0.406 0.000 0.823 430 A HN 0.832 nan 8.150 nan 0.000 0.442 431 E N -0.446 119.487 120.200 -0.445 0.000 2.058 431 E HA -0.279 4.071 4.350 0.000 0.000 0.194 431 E C 2.189 178.547 176.600 -0.403 0.000 0.997 431 E CA 1.650 57.893 56.400 -0.262 0.000 0.801 431 E CB -0.340 29.272 29.700 -0.147 0.000 0.746 431 E HN 0.836 nan 8.360 nan 0.000 0.450 432 Q N 0.278 119.784 119.800 -0.491 0.000 2.050 432 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 432 Q C 2.315 177.953 176.000 -0.604 0.000 0.980 432 Q CA 0.884 56.343 55.803 -0.572 0.000 0.840 432 Q CB -0.076 28.454 28.738 -0.347 0.000 0.898 432 Q HN 0.191 nan 8.270 nan 0.000 0.424 433 L N 0.310 121.124 121.223 -0.682 0.000 1.989 433 L HA -0.227 4.113 4.340 0.000 0.000 0.211 433 L C 1.961 178.592 176.870 -0.398 0.000 1.071 433 L CA 1.997 56.464 54.840 -0.622 0.000 0.749 433 L CB -1.231 40.141 42.059 -1.145 0.000 0.890 433 L HN 0.449 nan 8.230 nan 0.000 0.431 434 Y N 0.146 120.253 120.300 -0.321 0.000 2.224 434 Y HA -0.295 4.256 4.550 0.000 0.000 0.289 434 Y C 2.842 178.625 175.900 -0.196 0.000 1.146 434 Y CA 1.414 59.395 58.100 -0.199 0.000 1.182 434 Y CB -0.187 38.175 38.460 -0.164 0.000 0.983 434 Y HN 0.251 nan 8.280 nan 0.000 0.524 435 K N -0.157 120.133 120.400 -0.183 0.000 2.025 435 K HA -0.177 4.143 4.320 0.000 0.000 0.207 435 K C 1.053 177.584 176.600 -0.115 0.000 1.049 435 K CA 1.448 57.581 56.287 -0.257 0.000 0.933 435 K CB -0.209 31.952 32.500 -0.565 0.000 0.714 435 K HN 0.232 nan 8.250 nan 0.000 0.438 436 Y N 0.125 120.397 120.300 -0.047 0.000 2.490 436 Y HA 0.057 4.607 4.550 0.000 0.000 0.281 436 Y C 1.398 177.265 175.900 -0.054 0.000 1.174 436 Y CA 0.586 58.656 58.100 -0.050 0.000 1.295 436 Y CB -0.118 38.306 38.460 -0.061 0.000 1.062 436 Y HN 0.164 nan 8.280 nan 0.000 0.522 437 T N -3.863 110.735 114.554 0.072 0.000 3.182 437 T HA 0.178 4.528 4.350 0.000 0.000 0.277 437 T C 0.237 174.960 174.700 0.038 0.000 1.013 437 T CA -0.250 61.868 62.100 0.031 0.000 0.900 437 T CB -0.382 68.493 68.868 0.013 0.000 1.098 437 T HN 0.291 nan 8.240 nan 0.000 0.543 438 E N 0.941 121.171 120.200 0.050 0.000 2.328 438 E HA -0.247 4.103 4.350 0.000 0.000 0.233 438 E C 1.153 177.769 176.600 0.026 0.000 1.219 438 E CA 0.417 56.839 56.400 0.036 0.000 0.717 438 E CB -1.957 27.759 29.700 0.026 0.000 1.210 438 E HN 0.988 nan 8.360 nan 0.000 0.381 439 G N -0.053 108.775 108.800 0.047 0.000 2.196 439 G HA2 -0.423 3.538 3.960 0.000 0.000 0.268 439 G HA3 -0.423 3.538 3.960 0.000 0.000 0.268 439 G C 0.775 175.693 174.900 0.031 0.000 0.975 439 G CA 0.821 45.935 45.100 0.023 0.000 0.648 439 G HN 0.440 nan 8.290 nan 0.000 0.538 440 R N 0.429 120.959 120.500 0.049 0.000 2.317 440 R HA 0.282 4.622 4.340 0.000 0.000 0.208 440 R C 1.601 177.943 176.300 0.070 0.000 0.914 440 R CA 0.366 56.490 56.100 0.040 0.000 1.060 440 R CB 0.428 30.738 30.300 0.015 0.000 1.015 440 R HN 0.361 nan 8.270 nan 0.000 0.498 441 G N 1.381 110.253 108.800 0.121 0.000 2.390 441 G HA2 0.360 4.320 3.960 0.000 0.000 0.270 441 G HA3 0.360 4.320 3.960 0.000 0.000 0.270 441 G C -0.152 174.899 174.900 0.252 0.000 1.211 441 G CA -0.548 44.633 45.100 0.136 0.000 0.842 441 G HN 0.075 nan 8.290 nan 0.000 0.519 442 I N 2.208 122.901 120.570 0.206 0.000 2.297 442 I HA 0.255 4.425 4.170 0.000 0.000 0.291 442 I C -0.586 175.748 176.117 0.363 0.000 1.033 442 I CA -0.471 60.986 61.300 0.262 0.000 1.253 442 I CB 0.805 38.897 38.000 0.152 0.000 1.396 442 I HN 0.265 nan 8.210 nan 0.000 0.476 443 F N 6.169 126.262 119.950 0.238 0.000 2.470 443 F HA 0.833 5.360 4.527 0.000 0.000 0.329 443 F C -0.161 175.797 175.800 0.263 0.000 1.072 443 F CA -0.753 57.354 58.000 0.178 0.000 0.989 443 F CB 1.671 40.593 39.000 -0.131 0.000 1.193 443 F HN 0.478 nan 8.300 nan 0.000 0.481 444 A N 2.464 124.889 122.820 -0.658 0.000 2.566 444 A HA 0.696 5.016 4.320 0.000 0.000 0.297 444 A C -1.465 175.548 177.584 -0.952 0.000 1.059 444 A CA -0.135 51.553 52.037 -0.581 0.000 0.691 444 A CB 1.193 19.950 19.000 -0.404 0.000 1.282 444 A HN 1.188 nan 8.150 nan 0.000 0.401 445 S N 0.014 115.390 115.700 -0.539 0.000 2.556 445 S HA 0.673 5.143 4.470 0.000 0.000 0.271 445 S C 0.788 175.344 174.600 -0.073 0.000 1.135 445 S CA -0.024 58.033 58.200 -0.238 0.000 0.858 445 S CB 1.300 64.565 63.200 0.109 0.000 1.114 445 S HN 1.921 nan 8.310 nan 0.000 0.468 446 G N 0.990 109.780 108.800 -0.017 0.000 2.403 446 G HA2 0.165 4.125 3.960 0.000 0.000 0.216 446 G HA3 0.165 4.125 3.960 0.000 0.000 0.216 446 G C 0.335 175.235 174.900 0.000 0.000 1.154 446 G CA 0.385 45.477 45.100 -0.013 0.000 0.784 446 G HN 0.747 nan 8.290 nan 0.000 0.538 447 S N 1.495 117.195 115.700 -0.001 0.000 2.565 447 S HA 0.505 4.975 4.470 0.000 0.000 0.290 447 S C -2.537 171.965 174.600 -0.163 0.000 1.150 447 S CA -1.044 57.094 58.200 -0.103 0.000 1.058 447 S CB 2.280 65.367 63.200 -0.188 0.000 1.032 447 S HN 0.084 nan 8.310 nan 0.000 0.510 448 P HA 0.267 nan 4.420 nan 0.000 0.271 448 P C -1.247 175.840 177.300 -0.354 0.000 1.216 448 P CA 0.006 63.036 63.100 -0.117 0.000 0.771 448 P CB 0.152 31.834 31.700 -0.031 0.000 0.864 449 F N 0.699 120.715 119.950 0.110 0.000 2.576 449 F HA 0.259 4.786 4.527 0.000 0.000 0.313 449 F C 0.888 176.748 175.800 0.100 0.000 1.078 449 F CA -0.650 57.417 58.000 0.110 0.000 0.921 449 F CB 1.520 40.617 39.000 0.161 0.000 1.232 449 F HN 0.184 nan 8.300 nan 0.000 0.459 450 D N 2.471 123.016 120.400 0.243 0.000 2.360 450 D HA 0.177 4.817 4.640 0.000 0.000 0.242 450 D C -2.359 174.008 176.300 0.112 0.000 1.184 450 D CA -0.877 53.205 54.000 0.137 0.000 0.930 450 D CB 0.444 41.295 40.800 0.084 0.000 1.161 450 D HN 0.111 nan 8.370 nan 0.000 0.447 451 P HA 0.023 nan 4.420 nan 0.000 0.269 451 P C -0.618 176.614 177.300 -0.114 0.000 1.209 451 P CA -0.080 62.891 63.100 -0.216 0.000 0.776 451 P CB 0.641 31.957 31.700 -0.639 0.000 0.876 452 V N 2.998 122.863 119.914 -0.081 0.000 2.417 452 V HA 0.249 4.369 4.120 0.000 0.000 0.291 452 V C 0.212 176.239 176.094 -0.111 0.000 1.024 452 V CA -0.279 62.009 62.300 -0.020 0.000 0.861 452 V CB 1.677 33.610 31.823 0.183 0.000 0.985 452 V HN 0.460 nan 8.190 nan 0.000 0.436 453 T N 6.834 121.338 114.554 -0.083 0.000 2.727 453 T HA 0.463 4.813 4.350 0.000 0.000 0.298 453 T C -0.027 174.633 174.700 -0.067 0.000 0.942 453 T CA -0.307 61.745 62.100 -0.081 0.000 0.997 453 T CB 0.285 69.120 68.868 -0.055 0.000 0.917 453 T HN 0.219 nan 8.240 nan 0.000 0.487 454 L N 6.749 127.918 121.223 -0.089 0.000 2.476 454 L HA 0.239 4.579 4.340 0.000 0.000 0.264 454 L C -0.547 176.296 176.870 -0.045 0.000 1.224 454 L CA -1.623 53.172 54.840 -0.076 0.000 0.821 454 L CB -0.121 41.874 42.059 -0.105 0.000 1.101 454 L HN 0.334 nan 8.230 nan 0.000 0.488 455 P HA -0.216 nan 4.420 nan 0.000 0.217 455 P C 1.489 178.778 177.300 -0.018 0.000 1.148 455 P CA 1.557 64.645 63.100 -0.019 0.000 0.828 455 P CB 0.190 31.883 31.700 -0.011 0.000 0.783 456 S N -0.873 114.813 115.700 -0.024 0.000 2.469 456 S HA 0.042 4.512 4.470 0.000 0.000 0.238 456 S C 1.730 176.320 174.600 -0.018 0.000 0.998 456 S CA 1.680 59.868 58.200 -0.020 0.000 0.957 456 S CB -1.203 61.982 63.200 -0.025 0.000 0.764 456 S HN 0.384 nan 8.310 nan 0.000 0.514 457 G N -0.198 108.588 108.800 -0.023 0.000 2.232 457 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 457 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 457 G C -0.141 174.747 174.900 -0.019 0.000 0.996 457 G CA 0.077 45.167 45.100 -0.017 0.000 0.626 457 G HN 0.567 nan 8.290 nan 0.000 0.509 458 Q N 1.505 121.288 119.800 -0.029 0.000 2.337 458 Q HA 0.414 4.754 4.340 0.000 0.000 0.270 458 Q C -0.190 175.780 176.000 -0.050 0.000 1.002 458 Q CA 0.672 56.459 55.803 -0.028 0.000 0.888 458 Q CB 0.888 29.603 28.738 -0.040 0.000 1.222 458 Q HN 0.318 nan 8.270 nan 0.000 0.400 459 T N 3.720 118.265 114.554 -0.015 0.000 2.749 459 T HA 0.513 4.863 4.350 0.000 0.000 0.287 459 T C 0.276 174.955 174.700 -0.036 0.000 0.970 459 T CA -0.546 61.516 62.100 -0.063 0.000 0.980 459 T CB 0.519 69.363 68.868 -0.040 0.000 0.924 459 T HN 0.273 nan 8.240 nan 0.000 0.456 460 L N 3.393 124.513 121.223 -0.171 0.000 2.309 460 L HA 0.481 4.821 4.340 0.000 0.000 0.282 460 L C -0.922 175.912 176.870 -0.059 0.000 1.036 460 L CA -1.076 53.711 54.840 -0.088 0.000 0.806 460 L CB 1.038 42.847 42.059 -0.416 0.000 1.220 460 L HN 0.656 nan 8.230 nan 0.000 0.429 461 Y N 3.169 123.525 120.300 0.094 0.000 2.721 461 Y HA 0.262 4.812 4.550 0.000 0.000 0.328 461 Y C -1.922 174.113 175.900 0.227 0.000 1.003 461 Y CA -2.980 55.212 58.100 0.154 0.000 1.275 461 Y CB 0.395 38.923 38.460 0.112 0.000 1.097 461 Y HN 0.342 nan 8.280 nan 0.000 0.514 462 P HA 0.016 nan 4.420 nan 0.000 0.263 462 P C 0.553 178.049 177.300 0.326 0.000 1.195 462 P CA 0.337 63.694 63.100 0.428 0.000 0.762 462 P CB 1.157 33.160 31.700 0.504 0.000 0.799 463 G N 2.856 111.821 108.800 0.275 0.000 2.537 463 G HA2 0.200 4.160 3.960 0.000 0.000 0.273 463 G HA3 0.200 4.160 3.960 0.000 0.000 0.273 463 G C -0.734 174.260 174.900 0.156 0.000 1.189 463 G CA -0.458 44.804 45.100 0.271 0.000 0.881 463 G HN 0.567 nan 8.290 nan 0.000 0.535 464 Q N 0.167 120.005 119.800 0.063 0.000 2.431 464 Q HA 0.435 4.776 4.340 0.000 0.000 0.249 464 Q C 0.362 176.099 176.000 -0.438 0.000 1.025 464 Q CA -0.614 55.156 55.803 -0.056 0.000 0.835 464 Q CB 0.833 29.636 28.738 0.107 0.000 1.207 464 Q HN 0.589 nan 8.270 nan 0.000 0.490 465 G N 4.194 112.710 108.800 -0.474 0.000 2.621 465 G HA2 0.093 4.053 3.960 0.000 0.000 0.306 465 G HA3 0.093 4.053 3.960 0.000 0.000 0.306 465 G C -0.488 174.249 174.900 -0.272 0.000 0.893 465 G CA -0.167 44.542 45.100 -0.651 0.000 1.486 465 G HN 0.539 nan 8.290 nan 0.000 0.477 466 N N 1.709 120.320 118.700 -0.148 0.000 2.277 466 N HA 0.094 4.834 4.740 0.000 0.000 0.286 466 N C 0.876 176.495 175.510 0.181 0.000 1.140 466 N CA -0.775 52.324 53.050 0.083 0.000 0.799 466 N CB 1.358 39.956 38.487 0.184 0.000 1.596 466 N HN 0.138 nan 8.380 nan 0.000 0.473 467 N N 0.882 119.750 118.700 0.279 0.000 2.144 467 N HA -0.240 4.500 4.740 0.000 0.000 0.195 467 N C 1.448 177.078 175.510 0.200 0.000 1.006 467 N CA 2.007 55.295 53.050 0.396 0.000 0.880 467 N CB -0.449 38.440 38.487 0.670 0.000 1.018 467 N HN 0.735 nan 8.380 nan 0.000 0.443 468 S N -0.050 115.733 115.700 0.138 0.000 2.428 468 S HA -0.214 4.256 4.470 0.000 0.000 0.240 468 S C 1.735 175.979 174.600 -0.593 0.000 1.036 468 S CA 1.046 58.965 58.200 -0.469 0.000 1.009 468 S CB -0.775 62.294 63.200 -0.218 0.000 0.803 468 S HN 0.426 nan 8.310 nan 0.000 0.486 469 Y N 0.641 120.767 120.300 -0.289 0.000 2.544 469 Y HA 0.211 4.761 4.550 0.000 0.000 0.286 469 Y C 2.158 177.937 175.900 -0.202 0.000 1.141 469 Y CA 0.405 58.370 58.100 -0.226 0.000 1.299 469 Y CB 0.260 38.620 38.460 -0.167 0.000 1.030 469 Y HN 0.183 nan 8.280 nan 0.000 0.543 470 V N -1.617 118.247 119.914 -0.082 0.000 2.840 470 V HA -0.125 3.995 4.120 0.000 0.000 0.234 470 V C 1.886 177.925 176.094 -0.093 0.000 1.159 470 V CA 0.773 63.058 62.300 -0.025 0.000 1.194 470 V CB -0.940 30.978 31.823 0.158 0.000 0.971 470 V HN 0.295 nan 8.190 nan 0.000 0.494 471 F N 1.874 121.875 119.950 0.086 0.000 2.154 471 F HA -0.040 4.488 4.527 0.000 0.000 0.301 471 F C -0.263 175.425 175.800 -0.186 0.000 1.087 471 F CA 1.485 59.530 58.000 0.075 0.000 1.274 471 F CB -2.736 36.478 39.000 0.357 0.000 1.009 471 F HN 0.244 nan 8.300 nan 0.000 0.485 472 P HA -0.047 nan 4.420 nan 0.000 0.213 472 P C 2.156 179.260 177.300 -0.326 0.000 1.170 472 P CA 2.437 65.285 63.100 -0.421 0.000 0.898 472 P CB -0.499 30.929 31.700 -0.454 0.000 0.787 473 G N -0.348 108.294 108.800 -0.263 0.000 2.440 473 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 473 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 473 G C 1.695 176.476 174.900 -0.197 0.000 1.154 473 G CA 0.780 45.762 45.100 -0.195 0.000 0.767 473 G HN 0.143 nan 8.290 nan 0.000 0.552 474 V N 1.465 121.247 119.914 -0.221 0.000 2.332 474 V HA -0.175 3.946 4.120 0.000 0.000 0.248 474 V C 3.316 179.283 176.094 -0.211 0.000 1.055 474 V CA 2.163 64.302 62.300 -0.268 0.000 1.038 474 V CB -0.758 30.824 31.823 -0.401 0.000 0.651 474 V HN 0.495 nan 8.190 nan 0.000 0.450 475 A N -0.884 121.808 122.820 -0.213 0.000 1.930 475 A HA -0.131 4.189 4.320 0.000 0.000 0.217 475 A C 2.259 179.756 177.584 -0.144 0.000 1.175 475 A CA 1.652 53.581 52.037 -0.179 0.000 0.627 475 A CB -0.490 18.224 19.000 -0.477 0.000 0.815 475 A HN 0.475 nan 8.150 nan 0.000 0.443 476 L N -0.707 120.410 121.223 -0.176 0.000 2.083 476 L HA -0.120 4.220 4.340 0.000 0.000 0.209 476 L C 2.491 179.304 176.870 -0.096 0.000 1.083 476 L CA 1.432 56.197 54.840 -0.125 0.000 0.752 476 L CB -0.616 41.365 42.059 -0.130 0.000 0.899 476 L HN 0.483 nan 8.230 nan 0.000 0.433 477 G N -0.931 107.805 108.800 -0.107 0.000 2.424 477 G HA2 -0.189 3.771 3.960 0.000 0.000 0.214 477 G HA3 -0.189 3.771 3.960 0.000 0.000 0.214 477 G C 1.518 176.373 174.900 -0.075 0.000 1.202 477 G CA 0.773 45.822 45.100 -0.086 0.000 0.793 477 G HN 0.225 nan 8.290 nan 0.000 0.534 478 V N 1.434 121.294 119.914 -0.089 0.000 2.252 478 V HA -0.246 3.874 4.120 0.000 0.000 0.249 478 V C 2.827 178.899 176.094 -0.037 0.000 1.056 478 V CA 1.896 64.157 62.300 -0.065 0.000 1.022 478 V CB -0.530 31.273 31.823 -0.034 0.000 0.641 478 V HN 0.396 nan 8.190 nan 0.000 0.445 479 I N -0.063 120.494 120.570 -0.021 0.000 2.118 479 I HA -0.278 3.892 4.170 0.000 0.000 0.241 479 I C 2.625 178.745 176.117 0.004 0.000 1.070 479 I CA 1.951 63.248 61.300 -0.004 0.000 1.327 479 I CB -0.536 37.462 38.000 -0.003 0.000 1.034 479 I HN 0.292 nan 8.210 nan 0.000 0.405 480 S N 0.489 116.188 115.700 -0.001 0.000 2.359 480 S HA -0.254 4.216 4.470 0.000 0.000 0.223 480 S C 2.041 176.756 174.600 0.191 0.000 1.039 480 S CA 1.868 60.109 58.200 0.068 0.000 1.042 480 S CB -0.570 62.644 63.200 0.024 0.000 0.915 480 S HN 0.749 nan 8.310 nan 0.000 0.439 481 C N 0.739 120.075 119.300 0.061 0.000 2.673 481 C HA 0.616 5.076 4.460 0.000 0.000 0.264 481 C C 1.660 176.531 174.990 -0.199 0.000 1.304 481 C CA -0.303 58.661 59.018 -0.090 0.000 1.727 481 C CB -1.077 26.510 27.740 -0.255 0.000 1.932 481 C HN 0.691 nan 8.230 nan 0.000 0.563 482 G N 1.239 109.977 108.800 -0.104 0.000 2.272 482 G HA2 -0.222 3.739 3.960 0.000 0.000 0.280 482 G HA3 -0.222 3.739 3.960 0.000 0.000 0.280 482 G C -0.300 174.517 174.900 -0.139 0.000 1.067 482 G CA 0.340 45.380 45.100 -0.099 0.000 0.902 482 G HN 0.908 nan 8.290 nan 0.000 0.500 483 L N -0.082 121.056 121.223 -0.142 0.000 2.562 483 L HA 0.338 4.678 4.340 0.000 0.000 0.271 483 L C 1.750 178.540 176.870 -0.133 0.000 1.167 483 L CA 0.821 55.575 54.840 -0.142 0.000 0.917 483 L CB 0.166 42.155 42.059 -0.116 0.000 1.187 483 L HN 0.331 nan 8.230 nan 0.000 0.482 484 K N 3.532 123.812 120.400 -0.201 0.000 2.063 484 K HA -0.059 4.262 4.320 0.000 0.000 0.208 484 K C -0.073 176.175 176.600 -0.586 0.000 1.048 484 K CA 1.215 57.259 56.287 -0.404 0.000 0.928 484 K CB -0.091 32.100 32.500 -0.516 0.000 0.713 484 K HN 0.613 nan 8.250 nan 0.000 0.442 485 H N -1.244 117.849 119.070 0.038 0.000 2.930 485 H HA 0.333 4.889 4.556 0.000 0.000 0.371 485 H C -0.850 174.515 175.328 0.061 0.000 1.169 485 H CA -0.919 55.170 56.048 0.068 0.000 1.157 485 H CB 1.348 31.143 29.762 0.054 0.000 1.789 485 H HN -0.105 nan 8.280 nan 0.000 0.547 486 I N 1.737 122.449 120.570 0.237 0.000 2.307 486 I HA 0.341 4.511 4.170 0.000 0.000 0.289 486 I C 1.072 177.315 176.117 0.211 0.000 1.021 486 I CA -0.335 61.063 61.300 0.165 0.000 1.224 486 I CB 1.284 39.395 38.000 0.184 0.000 1.376 486 I HN 0.536 nan 8.210 nan 0.000 0.470 487 G N 3.326 112.214 108.800 0.146 0.000 2.477 487 G HA2 0.156 4.116 3.960 0.000 0.000 0.304 487 G HA3 0.156 4.116 3.960 0.000 0.000 0.304 487 G C 0.408 175.448 174.900 0.233 0.000 1.175 487 G CA -0.368 44.828 45.100 0.160 0.000 0.907 487 G HN 0.588 nan 8.290 nan 0.000 0.509 488 D N 0.306 120.845 120.400 0.232 0.000 2.149 488 D HA -0.145 4.495 4.640 0.000 0.000 0.198 488 D C 2.129 178.579 176.300 0.250 0.000 0.990 488 D CA 1.474 55.651 54.000 0.295 0.000 0.839 488 D CB 0.011 40.920 40.800 0.182 0.000 0.948 488 D HN 0.618 nan 8.370 nan 0.000 0.460 489 D N 1.037 121.524 120.400 0.145 0.000 2.149 489 D HA -0.153 4.487 4.640 0.000 0.000 0.194 489 D C 2.180 178.511 176.300 0.050 0.000 1.001 489 D CA 0.664 54.718 54.000 0.091 0.000 0.849 489 D CB -0.698 40.138 40.800 0.060 0.000 0.939 489 D HN 0.162 nan 8.370 nan 0.000 0.449 490 V N 0.356 120.267 119.914 -0.005 0.000 2.392 490 V HA -0.243 3.877 4.120 0.000 0.000 0.249 490 V C 2.335 178.270 176.094 -0.265 0.000 1.059 490 V CA 1.501 63.693 62.300 -0.180 0.000 1.051 490 V CB -0.734 30.887 31.823 -0.336 0.000 0.658 490 V HN 0.053 nan 8.190 nan 0.000 0.455 491 F N -1.030 118.917 119.950 -0.006 0.000 2.234 491 F HA -0.034 4.493 4.527 0.000 0.000 0.296 491 F C 2.018 177.836 175.800 0.031 0.000 1.089 491 F CA 1.091 59.093 58.000 0.004 0.000 1.343 491 F CB -0.445 38.569 39.000 0.024 0.000 1.040 491 F HN 0.113 nan 8.300 nan 0.000 0.498 492 L N -0.140 121.202 121.223 0.198 0.000 2.093 492 L HA -0.119 4.221 4.340 0.000 0.000 0.208 492 L C 2.170 179.089 176.870 0.083 0.000 1.085 492 L CA 2.011 56.934 54.840 0.138 0.000 0.755 492 L CB -1.281 40.850 42.059 0.120 0.000 0.904 492 L HN 0.043 nan 8.230 nan 0.000 0.435 493 T N -1.171 113.410 114.554 0.045 0.000 2.777 493 T HA -0.140 4.211 4.350 0.000 0.000 0.266 493 T C 1.705 176.407 174.700 0.005 0.000 1.040 493 T CA 1.830 63.939 62.100 0.015 0.000 1.141 493 T CB -0.428 68.433 68.868 -0.012 0.000 0.868 493 T HN 0.401 nan 8.240 nan 0.000 0.444 494 T N 2.002 116.545 114.554 -0.019 0.000 2.788 494 T HA -0.010 4.340 4.350 0.000 0.000 0.268 494 T C 2.388 177.112 174.700 0.040 0.000 1.044 494 T CA 1.054 63.141 62.100 -0.022 0.000 1.139 494 T CB -0.492 68.327 68.868 -0.081 0.000 0.867 494 T HN 0.428 nan 8.240 nan 0.000 0.454 495 A N 1.834 124.701 122.820 0.078 0.000 1.908 495 A HA -0.171 4.149 4.320 0.000 0.000 0.218 495 A C 2.196 179.820 177.584 0.066 0.000 1.181 495 A CA 1.686 53.782 52.037 0.097 0.000 0.627 495 A CB -0.518 18.554 19.000 0.120 0.000 0.818 495 A HN 0.602 nan 8.150 nan 0.000 0.445 496 E N -0.338 119.893 120.200 0.051 0.000 2.072 496 E HA -0.111 4.239 4.350 0.000 0.000 0.191 496 E C 1.989 178.606 176.600 0.028 0.000 0.985 496 E CA 1.189 57.611 56.400 0.036 0.000 0.801 496 E CB -0.356 29.364 29.700 0.032 0.000 0.750 496 E HN 0.397 nan 8.360 nan 0.000 0.452 497 V N 1.381 121.310 119.914 0.025 0.000 2.255 497 V HA -0.284 3.836 4.120 0.000 0.000 0.247 497 V C 2.254 178.368 176.094 0.033 0.000 1.051 497 V CA 1.652 63.964 62.300 0.020 0.000 1.018 497 V CB -0.413 31.414 31.823 0.007 0.000 0.641 497 V HN 0.168 nan 8.190 nan 0.000 0.445 498 I N 0.749 121.350 120.570 0.052 0.000 2.127 498 I HA -0.269 3.901 4.170 0.000 0.000 0.241 498 I C 2.606 178.750 176.117 0.044 0.000 1.075 498 I CA 2.018 63.364 61.300 0.077 0.000 1.334 498 I CB -0.880 37.191 38.000 0.119 0.000 1.040 498 I HN 0.227 nan 8.210 nan 0.000 0.405 499 A N -0.741 122.091 122.820 0.020 0.000 1.986 499 A HA -0.315 4.005 4.320 0.000 0.000 0.220 499 A C 2.266 179.847 177.584 -0.005 0.000 1.171 499 A CA 1.954 53.981 52.037 -0.016 0.000 0.640 499 A CB -0.740 18.250 19.000 -0.016 0.000 0.811 499 A HN 0.485 nan 8.150 nan 0.000 0.451 500 Q N -0.603 119.203 119.800 0.010 0.000 2.291 500 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 500 Q C 1.137 177.144 176.000 0.012 0.000 0.970 500 Q CA 1.243 57.052 55.803 0.010 0.000 0.876 500 Q CB 0.063 28.809 28.738 0.013 0.000 0.935 500 Q HN 0.593 nan 8.270 nan 0.000 0.455 501 E N -0.939 119.273 120.200 0.020 0.000 2.474 501 E HA 0.092 4.442 4.350 0.000 0.000 0.195 501 E C -0.649 175.966 176.600 0.024 0.000 1.039 501 E CA 0.006 56.421 56.400 0.026 0.000 0.881 501 E CB 0.743 30.470 29.700 0.045 0.000 0.970 501 E HN 0.021 nan 8.360 nan 0.000 0.486 502 V N 2.067 121.986 119.914 0.007 0.000 2.408 502 V HA 0.093 4.213 4.120 0.000 0.000 0.267 502 V C 0.736 176.827 176.094 -0.005 0.000 1.047 502 V CA -0.315 61.983 62.300 -0.004 0.000 0.937 502 V CB 1.139 32.937 31.823 -0.042 0.000 0.999 502 V HN 0.059 nan 8.190 nan 0.000 0.472 503 S N 3.374 119.073 115.700 -0.001 0.000 2.617 503 S HA 0.134 4.604 4.470 0.000 0.000 0.259 503 S C 1.209 175.806 174.600 -0.006 0.000 1.301 503 S CA 0.089 58.287 58.200 -0.003 0.000 0.984 503 S CB 1.287 64.484 63.200 -0.005 0.000 0.954 503 S HN 0.831 nan 8.310 nan 0.000 0.572 504 E N 0.792 120.989 120.200 -0.005 0.000 2.072 504 E HA -0.076 4.274 4.350 0.000 0.000 0.191 504 E C 1.900 178.498 176.600 -0.005 0.000 0.985 504 E CA 1.730 58.129 56.400 -0.003 0.000 0.801 504 E CB -0.280 29.418 29.700 -0.002 0.000 0.750 504 E HN 0.731 nan 8.360 nan 0.000 0.452 505 E N 0.213 120.408 120.200 -0.009 0.000 2.070 505 E HA -0.231 4.119 4.350 0.000 0.000 0.197 505 E C 1.997 178.586 176.600 -0.018 0.000 1.004 505 E CA 1.354 57.745 56.400 -0.016 0.000 0.805 505 E CB -0.326 29.359 29.700 -0.026 0.000 0.744 505 E HN 0.418 nan 8.360 nan 0.000 0.451 506 N N 0.451 119.141 118.700 -0.017 0.000 2.018 506 N HA -0.218 4.522 4.740 0.000 0.000 0.196 506 N C 1.908 177.424 175.510 0.010 0.000 1.043 506 N CA 0.851 53.896 53.050 -0.009 0.000 0.856 506 N CB -0.182 38.305 38.487 -0.000 0.000 1.042 506 N HN -0.006 nan 8.380 nan 0.000 0.423 507 L N 1.823 123.049 121.223 0.006 0.000 2.079 507 L HA -0.187 4.153 4.340 0.000 0.000 0.210 507 L C 2.116 179.000 176.870 0.023 0.000 1.081 507 L CA 1.614 56.462 54.840 0.013 0.000 0.752 507 L CB -0.599 41.462 42.059 0.003 0.000 0.896 507 L HN 0.222 nan 8.230 nan 0.000 0.433 508 Q N -1.021 118.788 119.800 0.016 0.000 2.364 508 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 508 Q C 1.418 177.437 176.000 0.031 0.000 0.970 508 Q CA 1.107 56.920 55.803 0.017 0.000 0.888 508 Q CB 0.029 28.772 28.738 0.008 0.000 0.951 508 Q HN 0.616 nan 8.270 nan 0.000 0.469 509 E N -1.251 118.978 120.200 0.048 0.000 2.481 509 E HA 0.106 4.456 4.350 0.000 0.000 0.198 509 E C 0.711 177.396 176.600 0.141 0.000 1.027 509 E CA 0.333 56.798 56.400 0.108 0.000 0.900 509 E CB 0.897 30.651 29.700 0.090 0.000 0.993 509 E HN 0.426 nan 8.360 nan 0.000 0.482 510 G N 2.323 111.184 108.800 0.101 0.000 2.159 510 G HA2 -0.275 3.685 3.960 0.000 0.000 0.227 510 G HA3 -0.275 3.685 3.960 0.000 0.000 0.227 510 G C 0.089 175.094 174.900 0.175 0.000 0.986 510 G CA -0.349 44.830 45.100 0.132 0.000 0.651 510 G HN 0.108 nan 8.290 nan 0.000 0.523 511 R N -0.188 120.393 120.500 0.135 0.000 2.265 511 R HA 0.591 4.931 4.340 0.000 0.000 0.314 511 R C 1.276 177.588 176.300 0.021 0.000 1.053 511 R CA -0.411 55.760 56.100 0.120 0.000 0.931 511 R CB 0.671 31.033 30.300 0.103 0.000 1.024 511 R HN 0.229 nan 8.270 nan 0.000 0.457 512 L N 2.833 124.020 121.223 -0.060 0.000 2.640 512 L HA 0.231 4.571 4.340 0.000 0.000 0.230 512 L C -0.458 175.985 176.870 -0.711 0.000 1.123 512 L CA 0.181 54.810 54.840 -0.352 0.000 0.900 512 L CB 0.220 42.014 42.059 -0.442 0.000 1.146 512 L HN 0.581 nan 8.230 nan 0.000 0.484 513 Y N -0.604 119.625 120.300 -0.119 0.000 2.553 513 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 513 Y C -2.269 173.588 175.900 -0.072 0.000 1.019 513 Y CA -2.793 55.166 58.100 -0.236 0.000 1.032 513 Y CB 1.229 39.311 38.460 -0.629 0.000 1.284 513 Y HN -0.218 nan 8.280 nan 0.000 0.466 514 P HA 0.099 nan 4.420 nan 0.000 0.269 514 P C -2.690 174.752 177.300 0.236 0.000 1.209 514 P CA -1.258 61.940 63.100 0.163 0.000 0.776 514 P CB 0.324 32.118 31.700 0.158 0.000 0.876 515 P HA -0.055 nan 4.420 nan 0.000 0.264 515 P C 1.175 178.558 177.300 0.138 0.000 1.179 515 P CA 0.091 63.266 63.100 0.126 0.000 0.763 515 P CB 0.166 31.894 31.700 0.046 0.000 0.806 516 L N 5.020 126.317 121.223 0.124 0.000 2.127 516 L HA -0.165 4.175 4.340 0.000 0.000 0.211 516 L C 2.132 178.989 176.870 -0.022 0.000 1.089 516 L CA 1.671 56.526 54.840 0.024 0.000 0.757 516 L CB -1.112 40.961 42.059 0.022 0.000 0.899 516 L HN 0.316 nan 8.230 nan 0.000 0.434 517 V N -3.641 116.275 119.914 0.004 0.000 2.828 517 V HA -0.173 3.947 4.120 0.000 0.000 0.260 517 V C 1.909 177.993 176.094 -0.017 0.000 1.101 517 V CA 1.842 64.136 62.300 -0.010 0.000 1.123 517 V CB -1.880 29.941 31.823 -0.004 0.000 0.704 517 V HN 0.657 nan 8.190 nan 0.000 0.493 518 T N -3.311 111.240 114.554 -0.005 0.000 3.105 518 T HA 0.232 4.582 4.350 0.000 0.000 0.253 518 T C 1.492 176.178 174.700 -0.024 0.000 1.047 518 T CA 0.490 62.587 62.100 -0.005 0.000 0.944 518 T CB -0.022 68.858 68.868 0.019 0.000 1.016 518 T HN 0.360 nan 8.240 nan 0.000 0.544 519 I N 1.820 122.348 120.570 -0.071 0.000 2.399 519 I HA -0.196 3.974 4.170 0.000 0.000 0.254 519 I C 2.303 178.344 176.117 -0.125 0.000 1.146 519 I CA 1.622 62.832 61.300 -0.150 0.000 1.412 519 I CB -0.245 37.576 38.000 -0.297 0.000 1.076 519 I HN 0.335 nan 8.210 nan 0.000 0.432 520 Q N -0.574 119.171 119.800 -0.091 0.000 2.049 520 Q HA -0.197 4.144 4.340 0.000 0.000 0.198 520 Q C 2.169 178.131 176.000 -0.062 0.000 0.971 520 Q CA 1.292 57.047 55.803 -0.080 0.000 0.833 520 Q CB -0.253 28.449 28.738 -0.060 0.000 0.896 520 Q HN 0.529 nan 8.270 nan 0.000 0.434 521 Q N 0.033 119.807 119.800 -0.043 0.000 2.170 521 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 521 Q C 2.217 178.202 176.000 -0.024 0.000 0.976 521 Q CA 0.950 56.736 55.803 -0.030 0.000 0.858 521 Q CB -0.199 28.529 28.738 -0.018 0.000 0.907 521 Q HN 0.246 nan 8.270 nan 0.000 0.433 522 V N 0.536 120.439 119.914 -0.018 0.000 2.358 522 V HA -0.198 3.922 4.120 0.000 0.000 0.246 522 V C 2.262 178.338 176.094 -0.029 0.000 1.047 522 V CA 1.750 64.051 62.300 0.001 0.000 1.035 522 V CB -0.609 31.245 31.823 0.052 0.000 0.658 522 V HN 0.262 nan 8.190 nan 0.000 0.452 523 S N 0.264 115.923 115.700 -0.069 0.000 2.382 523 S HA -0.183 4.287 4.470 0.000 0.000 0.228 523 S C 1.891 176.443 174.600 -0.081 0.000 1.027 523 S CA 1.687 59.827 58.200 -0.099 0.000 0.991 523 S CB -0.425 62.691 63.200 -0.139 0.000 0.823 523 S HN 0.448 nan 8.310 nan 0.000 0.469 524 L N 2.192 123.377 121.223 -0.064 0.000 2.017 524 L HA -0.066 4.274 4.340 0.000 0.000 0.208 524 L C 1.987 178.834 176.870 -0.038 0.000 1.073 524 L CA 1.815 56.623 54.840 -0.052 0.000 0.745 524 L CB -0.568 41.466 42.059 -0.043 0.000 0.894 524 L HN 0.026 nan 8.230 nan 0.000 0.432 525 K N -0.151 120.232 120.400 -0.028 0.000 2.097 525 K HA -0.129 4.192 4.320 0.000 0.000 0.206 525 K C 2.210 178.795 176.600 -0.025 0.000 1.049 525 K CA 1.864 58.141 56.287 -0.017 0.000 0.933 525 K CB -0.536 31.960 32.500 -0.007 0.000 0.717 525 K HN 0.437 nan 8.250 nan 0.000 0.442 526 I N 1.072 121.618 120.570 -0.039 0.000 2.142 526 I HA -0.270 3.900 4.170 0.000 0.000 0.240 526 I C 2.555 178.629 176.117 -0.071 0.000 1.078 526 I CA 1.189 62.453 61.300 -0.058 0.000 1.343 526 I CB -0.459 37.494 38.000 -0.079 0.000 1.046 526 I HN 0.070 nan 8.210 nan 0.000 0.405 527 A N 0.460 123.236 122.820 -0.074 0.000 1.883 527 A HA -0.173 4.147 4.320 0.000 0.000 0.217 527 A C 2.440 180.007 177.584 -0.029 0.000 1.186 527 A CA 1.902 53.898 52.037 -0.068 0.000 0.624 527 A CB -1.060 17.896 19.000 -0.072 0.000 0.822 527 A HN 0.241 nan 8.150 nan 0.000 0.444 528 V N 0.042 119.948 119.914 -0.013 0.000 2.255 528 V HA -0.284 3.836 4.120 0.000 0.000 0.247 528 V C 2.707 178.812 176.094 0.020 0.000 1.051 528 V CA 2.535 64.846 62.300 0.019 0.000 1.018 528 V CB -0.813 31.019 31.823 0.014 0.000 0.641 528 V HN 0.658 nan 8.190 nan 0.000 0.445 529 R N 0.352 120.851 120.500 -0.002 0.000 2.091 529 R HA -0.110 4.230 4.340 0.000 0.000 0.238 529 R C 1.991 178.283 176.300 -0.013 0.000 1.136 529 R CA 1.846 57.944 56.100 -0.004 0.000 0.959 529 R CB -0.738 29.553 30.300 -0.015 0.000 0.856 529 R HN 0.551 nan 8.270 nan 0.000 0.437 530 I N 0.148 120.694 120.570 -0.041 0.000 2.286 530 I HA -0.237 3.933 4.170 0.000 0.000 0.248 530 I C 2.295 178.386 176.117 -0.043 0.000 1.115 530 I CA 1.269 62.528 61.300 -0.068 0.000 1.392 530 I CB -0.455 37.475 38.000 -0.117 0.000 1.065 530 I HN 0.297 nan 8.210 nan 0.000 0.418 531 A N 1.020 123.842 122.820 0.003 0.000 1.877 531 A HA -0.213 4.108 4.320 0.000 0.000 0.216 531 A C 2.337 180.017 177.584 0.160 0.000 1.186 531 A CA 1.567 53.644 52.037 0.065 0.000 0.620 531 A CB -0.445 18.658 19.000 0.170 0.000 0.822 531 A HN 0.298 nan 8.150 nan 0.000 0.443 532 K N -0.732 119.751 120.400 0.137 0.000 2.063 532 K HA -0.199 4.121 4.320 0.000 0.000 0.208 532 K C 2.069 178.734 176.600 0.108 0.000 1.048 532 K CA 1.695 58.066 56.287 0.140 0.000 0.928 532 K CB -0.154 32.389 32.500 0.072 0.000 0.713 532 K HN 0.416 nan 8.250 nan 0.000 0.442 533 E N 0.640 120.868 120.200 0.047 0.000 2.077 533 E HA -0.131 4.219 4.350 0.000 0.000 0.193 533 E C 1.827 178.431 176.600 0.006 0.000 0.989 533 E CA 1.327 57.740 56.400 0.022 0.000 0.800 533 E CB -0.203 29.493 29.700 -0.007 0.000 0.746 533 E HN 0.323 nan 8.360 nan 0.000 0.452 534 A N -0.281 122.508 122.820 -0.051 0.000 1.865 534 A HA -0.228 4.092 4.320 0.000 0.000 0.217 534 A C 2.046 179.542 177.584 -0.146 0.000 1.191 534 A CA 1.752 53.697 52.037 -0.153 0.000 0.623 534 A CB -1.060 17.758 19.000 -0.304 0.000 0.826 534 A HN 0.372 nan 8.150 nan 0.000 0.444 535 Y N -0.691 119.604 120.300 -0.008 0.000 2.242 535 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 535 Y C 2.597 178.523 175.900 0.043 0.000 1.137 535 Y CA 1.664 59.777 58.100 0.023 0.000 1.181 535 Y CB -0.367 38.091 38.460 -0.003 0.000 0.989 535 Y HN 0.290 nan 8.280 nan 0.000 0.527 536 R N 0.443 121.045 120.500 0.171 0.000 2.073 536 R HA -0.120 4.220 4.340 0.000 0.000 0.234 536 R C 1.240 177.587 176.300 0.078 0.000 1.134 536 R CA 1.647 57.811 56.100 0.107 0.000 0.952 536 R CB -0.150 30.195 30.300 0.074 0.000 0.850 536 R HN 0.289 nan 8.270 nan 0.000 0.433 537 N N 1.162 119.895 118.700 0.055 0.000 2.370 537 N HA -0.029 4.711 4.740 0.000 0.000 0.198 537 N C -0.458 175.076 175.510 0.041 0.000 1.156 537 N CA 0.204 53.278 53.050 0.040 0.000 0.839 537 N CB 0.224 38.726 38.487 0.024 0.000 0.989 537 N HN 0.233 nan 8.380 nan 0.000 0.468 538 N N 0.483 119.222 118.700 0.065 0.000 2.721 538 N HA -0.145 4.595 4.740 0.000 0.000 0.249 538 N C 0.568 176.103 175.510 0.041 0.000 1.072 538 N CA 1.307 54.407 53.050 0.083 0.000 0.710 538 N CB -1.348 37.181 38.487 0.070 0.000 0.993 538 N HN 0.473 nan 8.380 nan 0.000 0.547 539 T N -4.228 110.316 114.554 -0.016 0.000 3.040 539 T HA 0.491 4.841 4.350 0.000 0.000 0.250 539 T C 0.943 175.569 174.700 -0.122 0.000 1.058 539 T CA 0.349 62.421 62.100 -0.047 0.000 0.988 539 T CB 0.506 69.348 68.868 -0.043 0.000 0.993 539 T HN 0.440 nan 8.240 nan 0.000 0.519 540 A N 0.934 123.624 122.820 -0.217 0.000 2.310 540 A HA 0.696 5.016 4.320 0.000 0.000 0.260 540 A C 1.117 178.567 177.584 -0.224 0.000 1.112 540 A CA -0.290 51.485 52.037 -0.436 0.000 0.804 540 A CB 0.477 18.790 19.000 -1.145 0.000 1.081 540 A HN 0.290 nan 8.150 nan 0.000 0.499 541 S N -1.664 113.853 115.700 -0.307 0.000 2.648 541 S HA 0.098 4.568 4.470 0.000 0.000 0.270 541 S C 0.347 174.860 174.600 -0.144 0.000 1.082 541 S CA 0.134 58.295 58.200 -0.065 0.000 1.116 541 S CB 0.249 63.432 63.200 -0.029 0.000 1.040 541 S HN 0.739 nan 8.310 nan 0.000 0.572 542 T N 3.100 117.453 114.554 -0.335 0.000 2.752 542 T HA 0.447 4.797 4.350 0.000 0.000 0.295 542 T C -1.163 173.284 174.700 -0.422 0.000 0.923 542 T CA 0.671 62.647 62.100 -0.207 0.000 1.112 542 T CB -0.086 68.750 68.868 -0.053 0.000 0.884 542 T HN 0.158 nan 8.240 nan 0.000 0.525 543 Y N 2.237 122.572 120.300 0.060 0.000 2.581 543 Y HA 0.488 5.038 4.550 0.000 0.000 0.345 543 Y C -1.676 174.213 175.900 -0.019 0.000 1.036 543 Y CA -2.338 55.782 58.100 0.033 0.000 1.042 543 Y CB 0.710 39.198 38.460 0.046 0.000 1.289 543 Y HN 0.499 nan 8.280 nan 0.000 0.471 544 P HA 0.080 nan 4.420 nan 0.000 0.272 544 P C -1.138 176.162 177.300 -0.000 0.000 1.230 544 P CA -0.667 62.526 63.100 0.155 0.000 0.788 544 P CB 0.903 32.626 31.700 0.038 0.000 0.949 545 Q N 1.672 121.474 119.800 0.004 0.000 2.289 545 Q HA 0.152 4.492 4.340 0.000 0.000 0.273 545 Q C -1.962 173.777 176.000 -0.436 0.000 1.029 545 Q CA -1.345 54.200 55.803 -0.431 0.000 0.896 545 Q CB -0.013 28.388 28.738 -0.562 0.000 1.182 545 Q HN 0.268 nan 8.270 nan 0.000 0.385 546 P HA -0.033 nan 4.420 nan 0.000 0.269 546 P C -0.511 176.617 177.300 -0.285 0.000 1.209 546 P CA 0.151 62.993 63.100 -0.430 0.000 0.776 546 P CB 0.705 32.074 31.700 -0.552 0.000 0.876 547 E N 0.311 120.406 120.200 -0.175 0.000 2.107 547 E HA -0.121 4.230 4.350 0.000 0.000 0.191 547 E C 0.267 176.814 176.600 -0.089 0.000 0.982 547 E CA 1.000 57.328 56.400 -0.119 0.000 0.809 547 E CB 0.068 29.721 29.700 -0.078 0.000 0.756 547 E HN 0.440 nan 8.360 nan 0.000 0.459 548 D N -0.225 120.139 120.400 -0.059 0.000 2.438 548 D HA 0.124 4.764 4.640 0.000 0.000 0.257 548 D C 0.751 177.067 176.300 0.027 0.000 1.148 548 D CA -0.167 53.823 54.000 -0.016 0.000 0.902 548 D CB 0.682 41.483 40.800 0.003 0.000 1.062 548 D HN -0.031 nan 8.370 nan 0.000 0.518 549 L N 2.033 123.266 121.223 0.018 0.000 2.043 549 L HA -0.151 4.189 4.340 0.000 0.000 0.212 549 L C 2.210 179.159 176.870 0.132 0.000 1.075 549 L CA 1.226 56.124 54.840 0.097 0.000 0.752 549 L CB -0.153 41.950 42.059 0.073 0.000 0.891 549 L HN 0.509 nan 8.230 nan 0.000 0.432 550 E N 0.359 120.600 120.200 0.068 0.000 2.051 550 E HA -0.250 4.100 4.350 0.000 0.000 0.192 550 E C 2.227 178.855 176.600 0.047 0.000 0.991 550 E CA 1.307 57.734 56.400 0.045 0.000 0.799 550 E CB -0.024 29.688 29.700 0.021 0.000 0.748 550 E HN 0.443 nan 8.360 nan 0.000 0.449 551 A N 0.553 123.408 122.820 0.058 0.000 1.940 551 A HA -0.185 4.136 4.320 0.000 0.000 0.219 551 A C 1.997 179.639 177.584 0.096 0.000 1.176 551 A CA 1.398 53.468 52.037 0.056 0.000 0.631 551 A CB -0.873 18.158 19.000 0.051 0.000 0.814 551 A HN 0.530 nan 8.150 nan 0.000 0.446 552 F N 0.822 120.759 119.950 -0.021 0.000 2.051 552 F HA -0.149 4.379 4.527 0.000 0.000 0.296 552 F C 1.992 177.785 175.800 -0.010 0.000 1.122 552 F CA 1.671 59.662 58.000 -0.016 0.000 1.201 552 F CB -0.490 38.498 39.000 -0.019 0.000 0.978 552 F HN 0.180 nan 8.300 nan 0.000 0.472 553 I N 0.217 120.702 120.570 -0.142 0.000 2.208 553 I HA -0.317 3.853 4.170 0.000 0.000 0.245 553 I C 2.577 178.577 176.117 -0.194 0.000 1.097 553 I CA 1.428 62.574 61.300 -0.258 0.000 1.363 553 I CB -0.546 37.406 38.000 -0.080 0.000 1.051 553 I HN 0.133 nan 8.210 nan 0.000 0.413 554 R N 0.670 121.109 120.500 -0.102 0.000 2.105 554 R HA -0.147 4.193 4.340 0.000 0.000 0.239 554 R C 2.414 178.656 176.300 -0.097 0.000 1.135 554 R CA 1.824 57.877 56.100 -0.080 0.000 0.967 554 R CB -0.350 29.925 30.300 -0.042 0.000 0.861 554 R HN 0.467 nan 8.270 nan 0.000 0.442 555 S N -0.442 115.191 115.700 -0.113 0.000 2.561 555 S HA -0.054 4.416 4.470 0.000 0.000 0.225 555 S C 1.683 176.192 174.600 -0.152 0.000 0.977 555 S CA 0.503 58.642 58.200 -0.103 0.000 0.926 555 S CB 0.354 63.522 63.200 -0.054 0.000 0.769 555 S HN 0.140 nan 8.310 nan 0.000 0.533 556 Q N 0.886 120.544 119.800 -0.237 0.000 2.384 556 Q HA 0.354 4.694 4.340 0.000 0.000 0.207 556 Q C 0.053 175.978 176.000 -0.124 0.000 0.904 556 Q CA -0.020 55.639 55.803 -0.240 0.000 0.933 556 Q CB 0.341 28.820 28.738 -0.431 0.000 1.077 556 Q HN 0.482 nan 8.270 nan 0.000 0.522 557 V N 1.667 121.521 119.914 -0.101 0.000 2.843 557 V HA -0.072 4.048 4.120 0.000 0.000 0.305 557 V C 0.239 176.338 176.094 0.008 0.000 1.065 557 V CA -0.428 61.847 62.300 -0.042 0.000 1.116 557 V CB -0.030 31.762 31.823 -0.052 0.000 0.968 557 V HN 0.222 nan 8.190 nan 0.000 0.487 558 Y N 3.230 123.480 120.300 -0.084 0.000 2.480 558 Y HA 0.296 4.846 4.550 0.000 0.000 0.338 558 Y C 0.666 176.521 175.900 -0.074 0.000 1.220 558 Y CA 0.593 58.647 58.100 -0.076 0.000 1.430 558 Y CB 0.882 39.277 38.460 -0.109 0.000 1.311 558 Y HN 0.673 nan 8.280 nan 0.000 0.575 559 S N 3.206 118.431 115.700 -0.793 0.000 2.482 559 S HA 0.273 4.743 4.470 0.000 0.000 0.303 559 S C 0.559 174.645 174.600 -0.856 0.000 1.091 559 S CA -0.440 57.396 58.200 -0.606 0.000 1.057 559 S CB 1.531 64.521 63.200 -0.350 0.000 1.031 559 S HN 0.886 nan 8.310 nan 0.000 0.485 560 T N 2.974 117.256 114.554 -0.452 0.000 3.023 560 T HA 0.036 4.386 4.350 0.000 0.000 0.266 560 T C 0.074 174.580 174.700 -0.323 0.000 1.093 560 T CA 0.651 62.568 62.100 -0.305 0.000 1.129 560 T CB -0.304 68.476 68.868 -0.146 0.000 0.899 560 T HN 0.639 nan 8.240 nan 0.000 0.491 561 D N 0.676 120.905 120.400 -0.285 0.000 2.423 561 D HA 0.061 4.701 4.640 0.000 0.000 0.238 561 D C -0.176 176.025 176.300 -0.166 0.000 1.142 561 D CA 0.224 54.084 54.000 -0.233 0.000 0.884 561 D CB 0.557 41.275 40.800 -0.137 0.000 1.199 561 D HN 0.380 nan 8.370 nan 0.000 0.438 562 Y N 0.686 120.949 120.300 -0.062 0.000 2.326 562 Y HA 0.058 4.608 4.550 0.000 0.000 0.333 562 Y C 1.448 177.333 175.900 -0.026 0.000 1.240 562 Y CA -0.622 57.458 58.100 -0.033 0.000 1.365 562 Y CB 0.804 39.252 38.460 -0.021 0.000 1.289 562 Y HN 0.128 nan 8.280 nan 0.000 0.548 563 N N 0.251 119.054 118.700 0.171 0.000 2.458 563 N HA 0.196 4.936 4.740 0.000 0.000 0.271 563 N C -1.231 174.300 175.510 0.036 0.000 1.210 563 N CA -0.447 52.599 53.050 -0.006 0.000 0.978 563 N CB 1.417 39.787 38.487 -0.195 0.000 1.206 563 N HN 0.497 nan 8.380 nan 0.000 0.536 564 C N 1.113 120.394 119.300 -0.031 0.000 2.330 564 C HA 0.403 4.863 4.460 0.000 0.000 0.344 564 C C 0.978 175.952 174.990 -0.026 0.000 1.273 564 C CA -0.474 58.586 59.018 0.071 0.000 1.879 564 C CB -1.508 26.263 27.740 0.050 0.000 2.376 564 C HN 0.630 nan 8.230 nan 0.000 0.534 565 F N 3.616 123.621 119.950 0.091 0.000 2.727 565 F HA 0.197 4.724 4.527 0.000 0.000 0.302 565 F C 1.094 176.926 175.800 0.054 0.000 1.097 565 F CA 0.069 58.123 58.000 0.090 0.000 1.330 565 F CB -0.286 38.803 39.000 0.147 0.000 1.084 565 F HN 0.311 nan 8.300 nan 0.000 0.578 566 V N 1.377 121.396 119.914 0.176 0.000 2.655 566 V HA 0.274 4.394 4.120 0.000 0.000 0.300 566 V C 0.814 176.947 176.094 0.065 0.000 1.044 566 V CA -1.025 61.338 62.300 0.104 0.000 1.095 566 V CB 0.319 32.189 31.823 0.077 0.000 0.952 566 V HN 0.216 nan 8.190 nan 0.000 0.485 567 A N 3.361 126.210 122.820 0.049 0.000 2.483 567 A HA 0.150 4.470 4.320 0.000 0.000 0.238 567 A C 0.416 178.026 177.584 0.042 0.000 1.070 567 A CA -0.186 51.871 52.037 0.033 0.000 0.770 567 A CB -0.112 18.895 19.000 0.011 0.000 1.008 567 A HN 0.931 nan 8.150 nan 0.000 0.497 568 D N 1.435 121.871 120.400 0.061 0.000 2.455 568 D HA 0.271 4.911 4.640 0.000 0.000 0.234 568 D C 0.329 176.716 176.300 0.144 0.000 1.224 568 D CA 0.615 54.686 54.000 0.119 0.000 0.999 568 D CB 0.006 40.899 40.800 0.154 0.000 1.072 568 D HN 0.497 nan 8.370 nan 0.000 0.514 569 S N 3.800 119.558 115.700 0.096 0.000 2.508 569 S HA 0.659 5.129 4.470 0.000 0.000 0.284 569 S C -0.785 173.898 174.600 0.138 0.000 1.192 569 S CA -0.621 57.585 58.200 0.009 0.000 1.070 569 S CB 0.442 63.626 63.200 -0.026 0.000 1.004 569 S HN 0.410 nan 8.310 nan 0.000 0.493 570 Y N -0.584 119.710 120.300 -0.009 0.000 2.624 570 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 570 Y C -0.480 175.432 175.900 0.020 0.000 1.155 570 Y CA -0.990 57.124 58.100 0.023 0.000 1.046 570 Y CB 0.497 38.993 38.460 0.059 0.000 1.316 570 Y HN 0.704 nan 8.280 nan 0.000 0.457 571 T N -1.936 112.741 114.554 0.205 0.000 2.944 571 T HA 0.599 4.950 4.350 0.000 0.000 0.284 571 T C -1.035 173.901 174.700 0.394 0.000 1.010 571 T CA -0.414 61.772 62.100 0.142 0.000 1.025 571 T CB 1.378 70.311 68.868 0.108 0.000 1.079 571 T HN 0.629 nan 8.240 nan 0.000 0.516 572 W N 0.795 122.127 121.300 0.053 0.000 2.576 572 W HA 0.584 5.245 4.660 0.000 0.000 0.360 572 W C -2.184 174.359 176.519 0.041 0.000 1.109 572 W CA -2.211 55.173 57.345 0.065 0.000 1.237 572 W CB -0.473 29.009 29.460 0.036 0.000 1.369 572 W HN 0.577 nan 8.180 nan 0.000 0.609 573 P HA -0.063 nan 4.420 nan 0.000 0.271 573 P C 0.752 178.139 177.300 0.146 0.000 1.233 573 P CA 0.321 63.495 63.100 0.125 0.000 0.795 573 P CB 0.601 32.333 31.700 0.052 0.000 0.936 574 E N 0.396 120.653 120.200 0.095 0.000 2.299 574 E HA -0.138 4.212 4.350 0.000 0.000 0.193 574 E C 1.381 178.029 176.600 0.081 0.000 0.998 574 E CA 0.311 56.763 56.400 0.087 0.000 0.851 574 E CB -0.349 29.386 29.700 0.057 0.000 0.795 574 E HN 0.461 nan 8.360 nan 0.000 0.492 575 E N 2.321 122.562 120.200 0.069 0.000 2.107 575 E HA -0.056 4.294 4.350 0.000 0.000 0.191 575 E C 0.965 177.614 176.600 0.082 0.000 0.982 575 E CA 0.902 57.337 56.400 0.057 0.000 0.809 575 E CB -0.230 29.491 29.700 0.036 0.000 0.756 575 E HN 0.259 nan 8.360 nan 0.000 0.459 579 V N 3.344 123.269 119.914 0.018 0.000 2.465 579 V HA 0.364 4.484 4.120 0.000 0.000 0.279 579 V C 0.661 176.763 176.094 0.014 0.000 1.045 579 V CA -0.417 61.889 62.300 0.010 0.000 0.938 579 V CB 1.295 33.117 31.823 -0.003 0.000 0.986 579 V HN 0.842 nan 8.190 nan 0.000 0.467 580 K N 0.000 120.409 120.400 0.015 0.000 2.780 580 K HA 0.000 4.320 4.320 0.000 0.000 0.191 580 K CA 0.000 56.296 56.287 0.015 0.000 0.838 580 K CB 0.000 32.511 32.500 0.019 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543