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 2cdu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVIVVGCTH AGTFAVKQTI ADHPDADVTA YEMNDNISFL SXGIALYLGK DATA SEQUENCE EIKNNDPRGL FYSSPEELSN LGANVQMRHQ VTNVDPETKT IKVKDLITNE DATA SEQUENCE EKTEAYDKLI MTTGSKPTVP PIPGIDSSRV YLCKNYNDAK KLFEEAPKAK DATA SEQUENCE TITIIGSGYI GAELAEAYSN QNYNVNLIDG HERVLYKYFD KEFTDILAKD DATA SEQUENCE YEAHGVNLVL GSKVAAFEEV DDEIITKTLD GKEIKSDIAI LCIGFRPNTE DATA SEQUENCE LLKGKVAMLD NGAIITDEYM HSSNRDIFAA GDSAAVHYNP TNSNAYIPLA DATA SEQUENCE TNAVRQGRLV GLNLTEDKVK DMGTQSSSGL KLYGRTYVST GINTALAKAN DATA SEQUENCE NLKVSEVIIA DNYRPEFMLS TDEVLMSLVY DPKTRVILGG ALSSMHDVSQ DATA SEQUENCE SANVLSVCIQ NKNTIDDLAM VDMLFQPQFD RPFNYLNILG QAAQAQADK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.038 122.466 120.400 0.046 0.000 2.262 2 K HA 0.681 5.000 4.320 -0.001 0.000 0.282 2 K C -1.669 174.979 176.600 0.079 0.000 1.066 2 K CA -0.535 55.787 56.287 0.057 0.000 0.901 2 K CB 1.193 33.738 32.500 0.075 0.000 1.089 2 K HN 0.620 nan 8.250 nan 0.000 0.476 3 V N 6.690 126.626 119.914 0.036 0.000 2.448 3 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 3 V C -0.167 175.925 176.094 -0.002 0.000 1.025 3 V CA -0.801 61.511 62.300 0.019 0.000 0.859 3 V CB 1.400 33.204 31.823 -0.031 0.000 0.988 3 V HN 0.697 nan 8.190 nan 0.000 0.431 4 I N 4.898 125.467 120.570 -0.002 0.000 2.378 4 I HA 0.484 4.653 4.170 -0.001 0.000 0.291 4 I C -0.612 175.483 176.117 -0.037 0.000 0.992 4 I CA -0.812 60.477 61.300 -0.018 0.000 1.154 4 I CB 2.055 40.089 38.000 0.057 0.000 1.315 4 I HN 0.267 nan 8.210 nan 0.000 0.448 5 V N 7.170 127.062 119.914 -0.037 0.000 2.384 5 V HA 0.304 4.423 4.120 -0.001 0.000 0.287 5 V C -0.017 176.101 176.094 0.040 0.000 1.020 5 V CA -0.685 61.608 62.300 -0.011 0.000 0.850 5 V CB 1.840 33.648 31.823 -0.024 0.000 0.987 5 V HN 0.392 nan 8.190 nan 0.000 0.436 6 V N 4.340 124.293 119.914 0.064 0.000 2.333 6 V HA 0.847 4.966 4.120 -0.001 0.000 0.274 6 V C 0.644 176.792 176.094 0.091 0.000 1.028 6 V CA 0.227 62.592 62.300 0.107 0.000 0.851 6 V CB 0.537 32.414 31.823 0.091 0.000 1.000 6 V HN 1.297 nan 8.190 nan 0.000 0.456 7 G N 3.132 111.993 108.800 0.103 0.000 2.895 7 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 7 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 7 G C -0.518 174.430 174.900 0.081 0.000 1.108 7 G CA -0.316 44.839 45.100 0.093 0.000 0.761 7 G HN 1.118 nan 8.290 nan 0.000 0.611 8 C N 3.984 123.332 119.300 0.080 0.000 3.517 8 C HA 0.733 5.192 4.460 -0.001 0.000 0.202 8 C C 1.261 176.301 174.990 0.082 0.000 1.370 8 C CA 0.618 59.680 59.018 0.074 0.000 1.308 8 C CB -0.836 26.930 27.740 0.044 0.000 1.840 8 C HN 1.017 nan 8.230 nan 0.000 0.525 9 T N 0.138 114.757 114.554 0.108 0.000 2.124 9 T HA 0.206 4.556 4.350 -0.001 0.000 0.184 9 T C 1.534 176.359 174.700 0.207 0.000 0.688 9 T CA 0.229 62.397 62.100 0.113 0.000 1.680 9 T CB -0.122 68.805 68.868 0.100 0.000 3.188 9 T HN 0.527 nan 8.240 nan 0.000 0.398 10 H N 0.673 119.869 119.070 0.210 0.000 2.284 10 H HA 0.169 4.725 4.556 -0.001 0.000 0.304 10 H C 2.419 177.825 175.328 0.130 0.000 1.069 10 H CA 1.675 57.816 56.048 0.156 0.000 1.327 10 H CB -0.590 29.185 29.762 0.020 0.000 1.387 10 H HN 0.440 nan 8.280 nan 0.000 0.498 11 A N 0.516 123.475 122.820 0.232 0.000 1.898 11 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 11 A C 2.752 180.426 177.584 0.150 0.000 1.181 11 A CA 1.549 53.672 52.037 0.143 0.000 0.620 11 A CB -1.027 18.023 19.000 0.083 0.000 0.819 11 A HN 0.468 nan 8.150 nan 0.000 0.442 12 G N -1.222 107.660 108.800 0.137 0.000 2.408 12 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.217 12 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.217 12 G C 1.551 176.518 174.900 0.112 0.000 1.150 12 G CA 1.569 46.731 45.100 0.104 0.000 0.776 12 G HN 0.416 nan 8.290 nan 0.000 0.542 13 T N 0.535 115.182 114.554 0.154 0.000 2.708 13 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 13 T C 1.964 176.740 174.700 0.126 0.000 1.037 13 T CA 0.966 63.151 62.100 0.143 0.000 1.146 13 T CB -0.318 68.700 68.868 0.251 0.000 0.865 13 T HN 0.241 nan 8.240 nan 0.000 0.435 14 F N 1.435 121.421 119.950 0.061 0.000 2.146 14 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 14 F C 2.556 178.356 175.800 0.001 0.000 1.096 14 F CA 0.887 58.900 58.000 0.022 0.000 1.275 14 F CB -0.282 38.720 39.000 0.003 0.000 1.008 14 F HN 0.129 nan 8.300 nan 0.000 0.480 15 A N -0.490 122.474 122.820 0.240 0.000 1.908 15 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 15 A C 2.244 179.859 177.584 0.052 0.000 1.181 15 A CA 1.969 54.072 52.037 0.110 0.000 0.627 15 A CB -1.272 17.751 19.000 0.038 0.000 0.818 15 A HN 0.231 nan 8.150 nan 0.000 0.445 16 V N -0.069 119.866 119.914 0.035 0.000 2.295 16 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 16 V C 2.490 178.575 176.094 -0.015 0.000 1.049 16 V CA 2.405 64.703 62.300 -0.004 0.000 1.024 16 V CB -0.621 31.194 31.823 -0.014 0.000 0.648 16 V HN 0.547 nan 8.190 nan 0.000 0.447 17 K N -0.468 119.907 120.400 -0.041 0.000 2.097 17 K HA -0.231 4.088 4.320 -0.001 0.000 0.205 17 K C 2.270 178.833 176.600 -0.062 0.000 1.050 17 K CA 1.587 57.819 56.287 -0.092 0.000 0.938 17 K CB -0.134 32.238 32.500 -0.213 0.000 0.718 17 K HN 0.338 nan 8.250 nan 0.000 0.442 18 Q N 0.375 120.175 119.800 -0.000 0.000 2.172 18 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 18 Q C 1.716 177.756 176.000 0.066 0.000 0.964 18 Q CA 1.664 57.506 55.803 0.066 0.000 0.855 18 Q CB -0.040 28.822 28.738 0.206 0.000 0.918 18 Q HN 0.129 nan 8.270 nan 0.000 0.444 19 T N 0.511 115.104 114.554 0.066 0.000 2.708 19 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 19 T C 1.656 176.421 174.700 0.107 0.000 1.037 19 T CA 1.456 63.622 62.100 0.109 0.000 1.146 19 T CB -0.218 68.662 68.868 0.021 0.000 0.865 19 T HN 0.266 nan 8.240 nan 0.000 0.435 20 I N 1.211 121.802 120.570 0.036 0.000 2.286 20 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 20 I C 2.879 178.997 176.117 0.001 0.000 1.115 20 I CA 0.982 62.292 61.300 0.016 0.000 1.392 20 I CB -0.463 37.530 38.000 -0.012 0.000 1.065 20 I HN 0.195 nan 8.210 nan 0.000 0.418 21 A N 0.400 123.211 122.820 -0.014 0.000 1.908 21 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 21 A C 1.765 179.309 177.584 -0.065 0.000 1.181 21 A CA 2.245 54.261 52.037 -0.036 0.000 0.627 21 A CB -0.431 18.548 19.000 -0.036 0.000 0.818 21 A HN 0.355 nan 8.150 nan 0.000 0.445 22 D N -1.911 118.429 120.400 -0.101 0.000 2.379 22 D HA 0.175 4.814 4.640 -0.001 0.000 0.208 22 D C -0.505 175.467 176.300 -0.547 0.000 1.065 22 D CA 0.483 54.304 54.000 -0.298 0.000 0.848 22 D CB 0.107 40.691 40.800 -0.360 0.000 0.949 22 D HN 0.641 nan 8.370 nan 0.000 0.509 23 H N -1.074 117.987 119.070 -0.014 0.000 2.651 23 H HA 0.240 4.795 4.556 -0.001 0.000 0.252 23 H C -2.002 173.318 175.328 -0.013 0.000 1.365 23 H CA -1.202 54.839 56.048 -0.011 0.000 1.539 23 H CB 1.564 31.318 29.762 -0.014 0.000 1.621 23 H HN -0.141 nan 8.280 nan 0.000 0.526 24 P HA -0.117 nan 4.420 nan 0.000 0.234 24 P C 1.000 178.324 177.300 0.040 0.000 1.167 24 P CA 0.806 63.926 63.100 0.033 0.000 0.763 24 P CB 0.342 32.046 31.700 0.008 0.000 0.835 25 D N -0.716 119.722 120.400 0.063 0.000 2.336 25 D HA 0.038 4.677 4.640 -0.001 0.000 0.229 25 D C 0.291 176.615 176.300 0.040 0.000 1.061 25 D CA -0.159 53.870 54.000 0.048 0.000 0.875 25 D CB -0.299 40.532 40.800 0.051 0.000 0.904 25 D HN 0.001 nan 8.370 nan 0.000 0.525 26 A N 0.646 123.494 122.820 0.045 0.000 2.274 26 A HA 0.358 4.677 4.320 -0.001 0.000 0.309 26 A C -0.648 176.939 177.584 0.007 0.000 1.226 26 A CA -0.707 51.342 52.037 0.020 0.000 0.853 26 A CB 0.619 19.630 19.000 0.018 0.000 1.146 26 A HN -0.037 nan 8.150 nan 0.000 0.518 27 D N 2.530 122.930 120.400 0.000 0.000 2.396 27 D HA 0.385 5.025 4.640 -0.001 0.000 0.225 27 D C -0.441 175.846 176.300 -0.022 0.000 1.121 27 D CA 0.164 54.158 54.000 -0.010 0.000 0.853 27 D CB 1.486 42.284 40.800 -0.004 0.000 1.043 27 D HN 0.155 nan 8.370 nan 0.000 0.500 28 V N 2.486 122.377 119.914 -0.039 0.000 2.427 28 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 28 V C 0.581 176.615 176.094 -0.101 0.000 1.034 28 V CA -0.326 61.938 62.300 -0.060 0.000 0.893 28 V CB 1.909 33.699 31.823 -0.055 0.000 0.982 28 V HN 0.432 nan 8.190 nan 0.000 0.452 29 T N 4.050 118.518 114.554 -0.143 0.000 2.807 29 T HA 0.706 5.055 4.350 -0.001 0.000 0.279 29 T C -0.190 174.313 174.700 -0.329 0.000 0.993 29 T CA -0.300 61.633 62.100 -0.279 0.000 0.970 29 T CB 1.583 70.243 68.868 -0.346 0.000 0.950 29 T HN 0.907 nan 8.240 nan 0.000 0.441 30 A N 3.397 126.004 122.820 -0.355 0.000 2.303 30 A HA 0.742 5.062 4.320 -0.001 0.000 0.320 30 A C -1.322 176.044 177.584 -0.362 0.000 1.192 30 A CA -0.618 51.267 52.037 -0.254 0.000 0.821 30 A CB 0.495 19.423 19.000 -0.119 0.000 1.188 30 A HN 0.883 nan 8.150 nan 0.000 0.492 31 Y N 1.009 121.301 120.300 -0.013 0.000 2.331 31 Y HA 0.531 5.081 4.550 -0.001 0.000 0.338 31 Y C 0.355 176.279 175.900 0.040 0.000 0.992 31 Y CA -0.351 57.755 58.100 0.009 0.000 1.121 31 Y CB 1.875 40.355 38.460 0.033 0.000 1.184 31 Y HN 0.772 nan 8.280 nan 0.000 0.469 32 E N 3.898 124.230 120.200 0.220 0.000 2.246 32 E HA 0.229 4.578 4.350 -0.001 0.000 0.266 32 E C -0.016 176.682 176.600 0.163 0.000 0.880 32 E CA -0.706 55.786 56.400 0.154 0.000 0.762 32 E CB 1.227 30.986 29.700 0.099 0.000 1.180 32 E HN 0.705 nan 8.360 nan 0.000 0.416 33 M N 1.797 121.475 119.600 0.129 0.000 2.447 33 M HA 0.241 4.720 4.480 -0.001 0.000 0.264 33 M C -0.087 176.264 176.300 0.085 0.000 1.095 33 M CA 0.310 55.672 55.300 0.103 0.000 1.125 33 M CB 0.013 32.659 32.600 0.077 0.000 1.389 33 M HN 0.105 nan 8.290 nan 0.000 0.459 34 N N 2.873 121.626 118.700 0.087 0.000 2.347 34 N HA 0.028 4.768 4.740 -0.001 0.000 0.253 34 N C 0.024 175.578 175.510 0.074 0.000 1.274 34 N CA 0.129 53.227 53.050 0.080 0.000 0.941 34 N CB 0.363 38.904 38.487 0.090 0.000 1.200 34 N HN 0.308 nan 8.380 nan 0.000 0.514 35 D N -1.526 118.914 120.400 0.067 0.000 2.319 35 D HA -0.032 4.608 4.640 -0.001 0.000 0.230 35 D C -0.364 175.948 176.300 0.019 0.000 1.094 35 D CA -0.031 53.998 54.000 0.047 0.000 0.856 35 D CB -0.465 40.363 40.800 0.046 0.000 0.915 35 D HN 0.531 nan 8.370 nan 0.000 0.517 36 N N 0.303 119.024 118.700 0.034 0.000 2.591 36 N HA 0.375 5.114 4.740 -0.001 0.000 0.263 36 N C -0.724 174.814 175.510 0.047 0.000 1.308 36 N CA -0.855 52.194 53.050 -0.001 0.000 0.837 36 N CB 1.874 40.351 38.487 -0.016 0.000 1.548 36 N HN 0.106 nan 8.380 nan 0.000 0.493 37 I N -3.694 116.896 120.570 0.034 0.000 3.002 37 I HA 0.596 4.765 4.170 -0.001 0.000 0.310 37 I C -0.223 175.921 176.117 0.046 0.000 1.087 37 I CA -0.840 60.483 61.300 0.037 0.000 1.017 37 I CB 2.072 40.067 38.000 -0.008 0.000 1.226 37 I HN 0.612 nan 8.210 nan 0.000 0.443 38 S N 1.289 116.934 115.700 -0.092 0.000 3.748 38 S HA -0.214 4.255 4.470 -0.001 0.000 0.329 38 S C -0.478 173.619 174.600 -0.839 0.000 1.104 38 S CA 0.571 58.452 58.200 -0.530 0.000 0.954 38 S CB -1.931 60.986 63.200 -0.472 0.000 0.910 38 S HN 0.689 nan 8.310 nan 0.000 0.494 39 F N 2.123 121.711 119.950 -0.603 0.000 2.408 39 F HA 0.570 5.096 4.527 -0.001 0.000 0.344 39 F C 0.263 175.801 175.800 -0.436 0.000 1.112 39 F CA -1.315 56.189 58.000 -0.826 0.000 1.096 39 F CB 0.639 39.213 39.000 -0.711 0.000 1.129 39 F HN 0.196 nan 8.300 nan 0.000 0.486 40 L N 6.865 127.367 121.223 -1.202 0.000 2.375 40 L HA 0.229 4.568 4.340 -0.001 0.000 0.276 40 L C 0.300 176.640 176.870 -0.882 0.000 1.162 40 L CA 0.403 54.823 54.840 -0.701 0.000 0.991 40 L CB -0.741 41.085 42.059 -0.388 0.000 1.315 40 L HN 0.727 nan 8.230 nan 0.000 0.431 44 I N 1.584 122.199 120.570 0.075 0.000 2.163 44 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 44 I C 3.116 179.335 176.117 0.169 0.000 1.085 44 I CA 1.730 63.166 61.300 0.226 0.000 1.347 44 I CB -0.085 38.064 38.000 0.249 0.000 1.044 44 I HN 0.229 nan 8.210 nan 0.000 0.408 45 A N 0.585 123.449 122.820 0.074 0.000 1.972 45 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 45 A C 2.253 179.815 177.584 -0.037 0.000 1.169 45 A CA 1.361 53.390 52.037 -0.015 0.000 0.635 45 A CB -0.725 18.259 19.000 -0.027 0.000 0.810 45 A HN 0.395 nan 8.150 nan 0.000 0.446 46 L N -2.102 119.131 121.223 0.017 0.000 2.156 46 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 46 L C 2.529 179.454 176.870 0.092 0.000 1.095 46 L CA 1.303 56.157 54.840 0.024 0.000 0.770 46 L CB -0.561 41.513 42.059 0.025 0.000 0.914 46 L HN 0.580 nan 8.230 nan 0.000 0.439 47 Y N 0.897 121.197 120.300 -0.000 0.000 2.114 47 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 47 Y C 2.210 178.182 175.900 0.120 0.000 1.143 47 Y CA 1.445 59.559 58.100 0.022 0.000 1.135 47 Y CB -0.412 38.057 38.460 0.015 0.000 0.980 47 Y HN -0.012 nan 8.280 nan 0.000 0.499 48 L N -0.394 120.771 121.223 -0.097 0.000 2.131 48 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 48 L C 2.546 179.292 176.870 -0.207 0.000 1.092 48 L CA 1.219 55.952 54.840 -0.177 0.000 0.759 48 L CB -1.140 40.779 42.059 -0.234 0.000 0.903 48 L HN 0.402 nan 8.230 nan 0.000 0.435 49 G N -0.832 107.855 108.800 -0.188 0.000 2.679 49 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.212 49 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.212 49 G C 0.688 175.578 174.900 -0.017 0.000 1.137 49 G CA -0.146 44.863 45.100 -0.152 0.000 0.787 49 G HN 0.386 nan 8.290 nan 0.000 0.534 50 K N -0.784 119.648 120.400 0.054 0.000 3.181 50 K HA -0.179 4.140 4.320 -0.001 0.000 0.269 50 K C 0.136 176.789 176.600 0.088 0.000 1.097 50 K CA 0.842 57.201 56.287 0.120 0.000 0.783 50 K CB -1.072 31.497 32.500 0.116 0.000 1.267 50 K HN 0.452 nan 8.250 nan 0.000 0.484 51 E N 0.776 121.022 120.200 0.077 0.000 2.876 51 E HA 0.210 4.559 4.350 -0.001 0.000 0.208 51 E C -0.120 176.515 176.600 0.058 0.000 0.981 51 E CA -0.257 56.175 56.400 0.053 0.000 1.174 51 E CB 0.594 30.307 29.700 0.021 0.000 1.047 51 E HN 0.503 nan 8.360 nan 0.000 0.477 52 I N -2.993 117.629 120.570 0.087 0.000 2.910 52 I HA 0.537 4.706 4.170 -0.001 0.000 0.310 52 I C -0.213 175.947 176.117 0.071 0.000 1.043 52 I CA -1.369 59.974 61.300 0.072 0.000 1.053 52 I CB 1.635 39.683 38.000 0.080 0.000 1.242 52 I HN -0.299 nan 8.210 nan 0.000 0.452 53 K N 3.598 124.027 120.400 0.049 0.000 2.430 53 K HA 0.022 4.341 4.320 -0.001 0.000 0.280 53 K C -0.038 176.596 176.600 0.057 0.000 1.063 53 K CA 0.592 56.907 56.287 0.046 0.000 1.071 53 K CB -0.143 32.377 32.500 0.032 0.000 0.899 53 K HN 0.774 nan 8.250 nan 0.000 0.473 54 N N 3.125 121.864 118.700 0.065 0.000 2.713 54 N HA -0.252 4.488 4.740 -0.001 0.000 0.251 54 N C -0.836 174.734 175.510 0.100 0.000 1.117 54 N CA 1.009 54.104 53.050 0.075 0.000 0.770 54 N CB -1.141 37.382 38.487 0.059 0.000 1.137 54 N HN 0.774 nan 8.380 nan 0.000 0.566 55 N N -0.404 118.368 118.700 0.120 0.000 2.721 55 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 55 N C -0.705 174.867 175.510 0.103 0.000 1.072 55 N CA 1.468 54.611 53.050 0.156 0.000 0.710 55 N CB -0.882 37.749 38.487 0.240 0.000 0.993 55 N HN 0.586 nan 8.380 nan 0.000 0.547 56 D N 0.323 120.760 120.400 0.061 0.000 2.427 56 D HA 0.266 4.905 4.640 -0.001 0.000 0.226 56 D C -1.322 174.941 176.300 -0.061 0.000 1.076 56 D CA -2.040 51.968 54.000 0.013 0.000 0.849 56 D CB 1.185 42.003 40.800 0.031 0.000 1.052 56 D HN 0.031 nan 8.370 nan 0.000 0.515 57 P HA -0.004 nan 4.420 nan 0.000 0.236 57 P C 1.117 178.484 177.300 0.111 0.000 1.177 57 P CA 0.208 63.156 63.100 -0.254 0.000 0.773 57 P CB 0.482 31.880 31.700 -0.503 0.000 0.878 58 R N 0.074 120.654 120.500 0.134 0.000 2.139 58 R HA -0.080 4.259 4.340 -0.001 0.000 0.243 58 R C 2.488 178.908 176.300 0.199 0.000 1.145 58 R CA 1.650 57.865 56.100 0.192 0.000 0.976 58 R CB -1.246 29.075 30.300 0.035 0.000 0.866 58 R HN 0.253 nan 8.270 nan 0.000 0.449 59 G N 0.589 109.438 108.800 0.081 0.000 2.559 59 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 59 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 59 G C 1.248 176.150 174.900 0.003 0.000 1.126 59 G CA 0.103 45.228 45.100 0.041 0.000 0.778 59 G HN 0.176 nan 8.290 nan 0.000 0.543 60 L N -0.290 120.898 121.223 -0.059 0.000 2.599 60 L HA 0.316 4.655 4.340 -0.001 0.000 0.230 60 L C 0.014 176.644 176.870 -0.400 0.000 1.141 60 L CA -0.357 54.314 54.840 -0.283 0.000 0.877 60 L CB -0.086 41.655 42.059 -0.530 0.000 1.009 60 L HN 0.032 nan 8.230 nan 0.000 0.447 61 F N -0.948 118.916 119.950 -0.143 0.000 2.408 61 F HA 0.168 4.695 4.527 -0.001 0.000 0.344 61 F C 0.948 176.624 175.800 -0.206 0.000 1.112 61 F CA -0.764 57.076 58.000 -0.266 0.000 1.096 61 F CB 0.700 39.561 39.000 -0.233 0.000 1.129 61 F HN -0.048 nan 8.300 nan 0.000 0.486 62 Y N -0.710 119.614 120.300 0.040 0.000 2.444 62 Y HA 0.504 5.053 4.550 -0.001 0.000 0.249 62 Y C 0.694 176.591 175.900 -0.006 0.000 1.134 62 Y CA -0.241 57.853 58.100 -0.009 0.000 1.261 62 Y CB 0.034 38.463 38.460 -0.052 0.000 1.143 62 Y HN 0.461 nan 8.280 nan 0.000 0.523 63 S N -0.227 115.404 115.700 -0.115 0.000 2.790 63 S HA 0.820 5.290 4.470 -0.001 0.000 0.292 63 S C -1.188 173.348 174.600 -0.106 0.000 1.197 63 S CA -0.100 58.064 58.200 -0.061 0.000 0.851 63 S CB 1.293 64.481 63.200 -0.020 0.000 1.217 63 S HN 0.492 nan 8.310 nan 0.000 0.526 64 S N 0.016 115.654 115.700 -0.102 0.000 2.587 64 S HA 0.536 5.006 4.470 -0.001 0.000 0.269 64 S C -2.811 171.725 174.600 -0.107 0.000 1.154 64 S CA -0.955 57.161 58.200 -0.139 0.000 0.824 64 S CB 0.981 64.083 63.200 -0.163 0.000 1.118 64 S HN 0.369 nan 8.310 nan 0.000 0.462 65 P HA -0.104 nan 4.420 nan 0.000 0.216 65 P C 1.182 178.435 177.300 -0.078 0.000 1.153 65 P CA 1.428 64.476 63.100 -0.087 0.000 0.858 65 P CB 0.037 31.685 31.700 -0.087 0.000 0.789 66 E N -0.428 119.722 120.200 -0.083 0.000 2.077 66 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 66 E C 2.130 178.693 176.600 -0.062 0.000 0.989 66 E CA 0.966 57.325 56.400 -0.069 0.000 0.800 66 E CB -0.302 29.356 29.700 -0.070 0.000 0.746 66 E HN 0.433 nan 8.360 nan 0.000 0.452 67 E N 1.041 121.202 120.200 -0.065 0.000 2.051 67 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 67 E C 2.181 178.749 176.600 -0.054 0.000 0.991 67 E CA 0.793 57.159 56.400 -0.056 0.000 0.799 67 E CB 0.006 29.673 29.700 -0.055 0.000 0.748 67 E HN 0.185 nan 8.360 nan 0.000 0.449 68 L N 0.458 121.647 121.223 -0.057 0.000 2.093 68 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 68 L C 2.793 179.630 176.870 -0.055 0.000 1.085 68 L CA 1.134 55.941 54.840 -0.054 0.000 0.755 68 L CB -0.460 41.566 42.059 -0.054 0.000 0.904 68 L HN 0.223 nan 8.230 nan 0.000 0.435 69 S N 0.255 115.921 115.700 -0.057 0.000 2.402 69 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 69 S C 1.569 176.141 174.600 -0.046 0.000 1.021 69 S CA 1.662 59.830 58.200 -0.054 0.000 0.974 69 S CB -0.279 62.888 63.200 -0.054 0.000 0.800 69 S HN 0.485 nan 8.310 nan 0.000 0.484 70 N N 0.366 119.039 118.700 -0.045 0.000 2.409 70 N HA 0.192 4.931 4.740 -0.001 0.000 0.179 70 N C 1.443 176.930 175.510 -0.037 0.000 1.032 70 N CA 0.598 53.625 53.050 -0.039 0.000 0.898 70 N CB -0.100 38.364 38.487 -0.038 0.000 0.971 70 N HN 0.351 nan 8.380 nan 0.000 0.441 71 L N -0.713 120.486 121.223 -0.041 0.000 2.376 71 L HA 0.053 4.393 4.340 -0.001 0.000 0.219 71 L C 1.204 178.053 176.870 -0.035 0.000 1.133 71 L CA 0.643 55.460 54.840 -0.039 0.000 0.816 71 L CB -0.155 41.878 42.059 -0.044 0.000 0.933 71 L HN 0.338 nan 8.230 nan 0.000 0.449 72 G N -0.694 108.084 108.800 -0.038 0.000 2.154 72 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.186 72 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.186 72 G C 0.218 175.092 174.900 -0.043 0.000 1.000 72 G CA -0.182 44.897 45.100 -0.036 0.000 0.664 72 G HN 0.437 nan 8.290 nan 0.000 0.513 73 A N -0.068 122.720 122.820 -0.052 0.000 2.340 73 A HA 0.679 4.998 4.320 -0.001 0.000 0.268 73 A C 0.325 177.859 177.584 -0.083 0.000 1.100 73 A CA 0.073 52.069 52.037 -0.068 0.000 0.803 73 A CB 0.576 19.534 19.000 -0.070 0.000 1.043 73 A HN 0.728 nan 8.150 nan 0.000 0.488 74 N N 1.968 120.603 118.700 -0.108 0.000 2.469 74 N HA 0.322 5.062 4.740 -0.001 0.000 0.239 74 N C -1.175 174.224 175.510 -0.184 0.000 1.053 74 N CA -0.075 52.895 53.050 -0.132 0.000 0.937 74 N CB 0.520 38.925 38.487 -0.138 0.000 1.163 74 N HN 0.230 nan 8.380 nan 0.000 0.509 75 V N 4.063 123.890 119.914 -0.144 0.000 2.364 75 V HA 0.290 4.410 4.120 -0.001 0.000 0.272 75 V C -0.158 175.854 176.094 -0.137 0.000 1.036 75 V CA -0.550 61.666 62.300 -0.141 0.000 0.880 75 V CB 1.077 32.846 31.823 -0.091 0.000 0.991 75 V HN 0.527 nan 8.190 nan 0.000 0.460 76 Q N 5.229 124.920 119.800 -0.182 0.000 2.508 76 Q HA 0.483 4.822 4.340 -0.001 0.000 0.247 76 Q C -0.432 175.602 176.000 0.057 0.000 1.047 76 Q CA -0.406 55.298 55.803 -0.164 0.000 0.783 76 Q CB 1.695 30.167 28.738 -0.443 0.000 1.172 76 Q HN 0.589 nan 8.270 nan 0.000 0.515 77 M N 1.144 120.816 119.600 0.119 0.000 2.163 77 M HA 0.279 4.759 4.480 -0.001 0.000 0.305 77 M C 0.911 177.373 176.300 0.270 0.000 1.166 77 M CA -0.051 55.344 55.300 0.159 0.000 1.132 77 M CB 0.213 32.860 32.600 0.079 0.000 1.413 77 M HN 0.451 nan 8.290 nan 0.000 0.478 78 R N 0.822 121.424 120.500 0.169 0.000 3.405 78 R HA -0.186 4.154 4.340 -0.001 0.000 0.258 78 R C -0.822 175.514 176.300 0.060 0.000 1.030 78 R CA 0.618 56.779 56.100 0.102 0.000 0.691 78 R CB -2.261 28.069 30.300 0.049 0.000 1.093 78 R HN 0.675 nan 8.270 nan 0.000 0.448 79 H N 0.061 119.180 119.070 0.081 0.000 2.658 79 H HA 0.262 4.818 4.556 -0.001 0.000 0.337 79 H C -0.179 175.164 175.328 0.024 0.000 1.009 79 H CA -0.539 55.545 56.048 0.061 0.000 1.231 79 H CB 2.042 31.912 29.762 0.180 0.000 1.508 79 H HN 0.119 nan 8.280 nan 0.000 0.517 80 Q N 3.534 123.350 119.800 0.027 0.000 2.333 80 Q HA 0.301 4.641 4.340 -0.001 0.000 0.265 80 Q C -0.997 174.974 176.000 -0.047 0.000 0.989 80 Q CA -0.869 54.939 55.803 0.008 0.000 0.842 80 Q CB 1.531 30.267 28.738 -0.004 0.000 1.262 80 Q HN 0.401 nan 8.270 nan 0.000 0.451 81 V N 4.066 123.958 119.914 -0.036 0.000 2.470 81 V HA 0.059 4.178 4.120 -0.001 0.000 0.276 81 V C 1.185 177.265 176.094 -0.024 0.000 1.040 81 V CA 0.693 62.956 62.300 -0.061 0.000 1.008 81 V CB 0.917 32.728 31.823 -0.020 0.000 0.990 81 V HN 1.026 nan 8.190 nan 0.000 0.477 82 T N 0.379 114.916 114.554 -0.029 0.000 2.985 82 T HA 0.203 4.553 4.350 -0.001 0.000 0.254 82 T C 0.521 175.222 174.700 0.002 0.000 1.021 82 T CA -0.134 61.959 62.100 -0.011 0.000 0.957 82 T CB 0.108 68.966 68.868 -0.018 0.000 1.047 82 T HN 0.554 nan 8.240 nan 0.000 0.511 83 N N 0.153 118.858 118.700 0.008 0.000 2.367 83 N HA 0.432 5.172 4.740 -0.001 0.000 0.278 83 N C -2.263 173.274 175.510 0.045 0.000 1.117 83 N CA -0.314 52.751 53.050 0.024 0.000 0.867 83 N CB 2.794 41.295 38.487 0.023 0.000 1.649 83 N HN -0.012 nan 8.380 nan 0.000 0.479 84 V N 1.960 121.909 119.914 0.058 0.000 2.638 84 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 84 V C -1.022 175.129 176.094 0.095 0.000 1.052 84 V CA -0.638 61.720 62.300 0.096 0.000 0.885 84 V CB 1.725 33.598 31.823 0.083 0.000 0.999 84 V HN 0.697 nan 8.190 nan 0.000 0.424 85 D N 5.353 125.825 120.400 0.121 0.000 2.432 85 D HA 0.465 5.104 4.640 -0.001 0.000 0.265 85 D C -1.822 174.537 176.300 0.099 0.000 1.160 85 D CA -1.652 52.398 54.000 0.083 0.000 0.911 85 D CB 2.222 43.053 40.800 0.051 0.000 1.052 85 D HN 0.185 nan 8.370 nan 0.000 0.508 86 P HA -0.174 nan 4.420 nan 0.000 0.216 86 P C 1.054 178.388 177.300 0.057 0.000 1.150 86 P CA 0.975 64.152 63.100 0.128 0.000 0.843 86 P CB 0.320 32.077 31.700 0.094 0.000 0.787 87 E N -0.987 119.230 120.200 0.029 0.000 2.110 87 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 87 E C 1.531 178.116 176.600 -0.026 0.000 0.988 87 E CA 1.919 58.320 56.400 0.002 0.000 0.804 87 E CB -0.549 29.153 29.700 0.002 0.000 0.745 87 E HN 0.415 nan 8.360 nan 0.000 0.458 88 T N -2.062 112.470 114.554 -0.037 0.000 3.069 88 T HA 0.152 4.502 4.350 -0.001 0.000 0.252 88 T C 0.400 175.002 174.700 -0.163 0.000 1.053 88 T CA -0.300 61.757 62.100 -0.073 0.000 0.964 88 T CB 0.020 68.860 68.868 -0.046 0.000 1.005 88 T HN 0.020 nan 8.240 nan 0.000 0.532 89 K N 2.078 122.339 120.400 -0.232 0.000 3.257 89 K HA -0.151 4.169 4.320 -0.001 0.000 0.270 89 K C -0.184 175.984 176.600 -0.720 0.000 0.984 89 K CA 0.826 56.686 56.287 -0.712 0.000 0.739 89 K CB -2.494 29.588 32.500 -0.696 0.000 1.351 89 K HN 0.802 nan 8.250 nan 0.000 0.463 90 T N -1.997 112.444 114.554 -0.189 0.000 2.906 90 T HA 0.825 5.174 4.350 -0.001 0.000 0.295 90 T C 0.126 174.973 174.700 0.245 0.000 1.075 90 T CA -1.089 61.035 62.100 0.040 0.000 1.005 90 T CB 2.336 71.211 68.868 0.011 0.000 1.136 90 T HN 0.353 nan 8.240 nan 0.000 0.498 91 I N -1.684 119.021 120.570 0.226 0.000 3.108 91 I HA 0.851 5.020 4.170 -0.001 0.000 0.312 91 I C -1.057 175.102 176.117 0.069 0.000 1.095 91 I CA -1.462 59.927 61.300 0.149 0.000 1.000 91 I CB 2.404 40.491 38.000 0.145 0.000 1.229 91 I HN 0.760 nan 8.210 nan 0.000 0.454 92 K N 2.623 123.038 120.400 0.025 0.000 2.324 92 K HA 0.774 5.094 4.320 -0.001 0.000 0.253 92 K C -1.821 174.740 176.600 -0.064 0.000 0.932 92 K CA -0.596 55.684 56.287 -0.010 0.000 0.799 92 K CB 2.157 34.656 32.500 -0.002 0.000 1.154 92 K HN 0.621 nan 8.250 nan 0.000 0.425 93 V N 3.168 123.017 119.914 -0.108 0.000 2.709 93 V HA 0.424 4.543 4.120 -0.001 0.000 0.308 93 V C -1.026 175.001 176.094 -0.112 0.000 1.062 93 V CA -0.975 61.208 62.300 -0.195 0.000 0.901 93 V CB 1.734 33.269 31.823 -0.480 0.000 1.003 93 V HN 0.755 nan 8.190 nan 0.000 0.425 94 K N 2.471 122.808 120.400 -0.106 0.000 2.307 94 K HA 0.343 4.663 4.320 -0.001 0.000 0.263 94 K C -0.551 175.923 176.600 -0.209 0.000 0.973 94 K CA -0.564 55.660 56.287 -0.105 0.000 0.846 94 K CB 1.248 33.700 32.500 -0.080 0.000 1.100 94 K HN 0.805 nan 8.250 nan 0.000 0.438 95 D N 5.225 125.444 120.400 -0.301 0.000 2.363 95 D HA -0.017 4.622 4.640 -0.001 0.000 0.263 95 D C 0.807 176.935 176.300 -0.288 0.000 1.258 95 D CA 0.237 53.898 54.000 -0.564 0.000 0.907 95 D CB 0.767 41.355 40.800 -0.352 0.000 1.107 95 D HN 0.628 nan 8.370 nan 0.000 0.495 96 L N 4.193 125.260 121.223 -0.259 0.000 2.395 96 L HA -0.042 4.297 4.340 -0.001 0.000 0.218 96 L C 2.179 178.997 176.870 -0.086 0.000 1.130 96 L CA 0.262 55.028 54.840 -0.124 0.000 0.826 96 L CB -0.028 41.984 42.059 -0.077 0.000 0.941 96 L HN 0.507 nan 8.230 nan 0.000 0.451 97 I N -0.390 120.124 120.570 -0.094 0.000 2.235 97 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 97 I C 2.485 178.575 176.117 -0.046 0.000 1.085 97 I CA 1.777 63.045 61.300 -0.052 0.000 1.378 97 I CB -0.256 37.723 38.000 -0.035 0.000 1.076 97 I HN 0.296 nan 8.210 nan 0.000 0.415 98 T N -3.091 111.429 114.554 -0.057 0.000 3.081 98 T HA 0.096 4.445 4.350 -0.001 0.000 0.250 98 T C 1.065 175.742 174.700 -0.040 0.000 1.100 98 T CA 0.111 62.188 62.100 -0.038 0.000 1.038 98 T CB -0.027 68.826 68.868 -0.026 0.000 0.962 98 T HN 0.253 nan 8.240 nan 0.000 0.516 99 N N 1.082 119.748 118.700 -0.057 0.000 2.863 99 N HA -0.170 4.569 4.740 -0.001 0.000 0.245 99 N C -0.227 175.257 175.510 -0.044 0.000 1.001 99 N CA 1.155 54.175 53.050 -0.049 0.000 0.901 99 N CB -1.257 37.211 38.487 -0.032 0.000 1.124 99 N HN 0.884 nan 8.380 nan 0.000 0.582 100 E N 0.939 121.112 120.200 -0.044 0.000 2.290 100 E HA 0.166 4.515 4.350 -0.001 0.000 0.277 100 E C -0.438 176.145 176.600 -0.030 0.000 1.035 100 E CA 0.028 56.413 56.400 -0.025 0.000 0.873 100 E CB 0.501 30.197 29.700 -0.008 0.000 1.029 100 E HN 0.180 nan 8.360 nan 0.000 0.419 101 E N 3.819 124.009 120.200 -0.018 0.000 2.187 101 E HA 0.320 4.669 4.350 -0.001 0.000 0.268 101 E C -1.189 175.409 176.600 -0.003 0.000 0.896 101 E CA -0.699 55.689 56.400 -0.019 0.000 0.766 101 E CB 1.228 30.916 29.700 -0.021 0.000 1.142 101 E HN 0.321 nan 8.360 nan 0.000 0.408 102 K N 1.767 122.166 120.400 -0.001 0.000 2.426 102 K HA 0.417 4.736 4.320 -0.001 0.000 0.251 102 K C -1.065 175.541 176.600 0.010 0.000 0.941 102 K CA -0.813 55.483 56.287 0.015 0.000 0.808 102 K CB 2.338 34.860 32.500 0.037 0.000 1.265 102 K HN 0.384 nan 8.250 nan 0.000 0.432 103 T N 2.089 116.655 114.554 0.020 0.000 2.875 103 T HA 0.273 4.622 4.350 -0.001 0.000 0.284 103 T C -0.645 174.082 174.700 0.046 0.000 0.995 103 T CA -0.612 61.505 62.100 0.028 0.000 1.060 103 T CB 0.921 69.802 68.868 0.023 0.000 0.967 103 T HN 0.695 nan 8.240 nan 0.000 0.476 104 E N 0.926 121.168 120.200 0.069 0.000 2.390 104 E HA 0.690 5.039 4.350 -0.001 0.000 0.277 104 E C -1.320 175.344 176.600 0.106 0.000 0.939 104 E CA -1.275 55.178 56.400 0.089 0.000 0.769 104 E CB 1.495 31.267 29.700 0.122 0.000 1.251 104 E HN 0.593 nan 8.360 nan 0.000 0.450 105 A N 1.774 124.635 122.820 0.069 0.000 2.322 105 A HA 0.601 4.920 4.320 -0.001 0.000 0.269 105 A C -1.105 176.546 177.584 0.110 0.000 1.094 105 A CA -0.325 51.719 52.037 0.011 0.000 0.807 105 A CB 0.036 19.019 19.000 -0.028 0.000 1.047 105 A HN 0.646 nan 8.150 nan 0.000 0.487 106 Y N -1.587 118.744 120.300 0.051 0.000 2.553 106 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 106 Y C -0.206 175.723 175.900 0.047 0.000 1.019 106 Y CA -1.265 56.867 58.100 0.054 0.000 1.032 106 Y CB 1.053 39.555 38.460 0.071 0.000 1.284 106 Y HN 0.490 nan 8.280 nan 0.000 0.466 107 D N 0.730 121.270 120.400 0.233 0.000 2.197 107 D HA 0.056 4.695 4.640 -0.001 0.000 0.212 107 D C -0.196 176.299 176.300 0.325 0.000 0.963 107 D CA 1.339 55.448 54.000 0.182 0.000 0.864 107 D CB 0.340 41.203 40.800 0.105 0.000 1.009 107 D HN 0.354 nan 8.370 nan 0.000 0.479 108 K N 0.459 121.065 120.400 0.344 0.000 2.422 108 K HA 0.470 4.790 4.320 -0.001 0.000 0.251 108 K C -0.965 175.696 176.600 0.102 0.000 0.933 108 K CA -0.864 55.605 56.287 0.303 0.000 0.798 108 K CB 2.901 35.525 32.500 0.207 0.000 1.238 108 K HN -0.059 nan 8.250 nan 0.000 0.428 109 L N 2.745 123.923 121.223 -0.075 0.000 2.365 109 L HA 0.582 4.921 4.340 -0.001 0.000 0.273 109 L C -1.161 175.699 176.870 -0.016 0.000 1.000 109 L CA -0.513 54.138 54.840 -0.315 0.000 0.819 109 L CB 1.331 42.885 42.059 -0.841 0.000 1.284 109 L HN 0.588 nan 8.230 nan 0.000 0.418 110 I N 5.832 126.390 120.570 -0.021 0.000 2.411 110 I HA 0.333 4.502 4.170 -0.001 0.000 0.284 110 I C -0.607 175.532 176.117 0.038 0.000 1.012 110 I CA -0.434 60.894 61.300 0.047 0.000 1.119 110 I CB 1.534 39.527 38.000 -0.011 0.000 1.261 110 I HN 0.451 nan 8.210 nan 0.000 0.448 111 M N 5.907 125.546 119.600 0.064 0.000 2.261 111 M HA 0.208 4.687 4.480 -0.001 0.000 0.349 111 M C 0.289 176.631 176.300 0.070 0.000 1.305 111 M CA -0.037 55.297 55.300 0.057 0.000 1.240 111 M CB -0.067 32.566 32.600 0.055 0.000 1.394 111 M HN 0.511 nan 8.290 nan 0.000 0.438 112 T N -2.211 112.383 114.554 0.068 0.000 3.416 112 T HA 0.198 4.547 4.350 -0.001 0.000 0.245 112 T C 1.055 175.803 174.700 0.080 0.000 1.081 112 T CA -0.496 61.648 62.100 0.075 0.000 1.190 112 T CB -0.595 68.317 68.868 0.074 0.000 1.068 112 T HN 0.612 nan 8.240 nan 0.000 0.580 113 T N -1.983 112.617 114.554 0.078 0.000 3.100 113 T HA 0.492 4.841 4.350 -0.001 0.000 0.253 113 T C 1.641 176.392 174.700 0.085 0.000 1.118 113 T CA 0.269 62.417 62.100 0.079 0.000 1.058 113 T CB -0.366 68.544 68.868 0.071 0.000 0.953 113 T HN 1.048 nan 8.240 nan 0.000 0.515 114 G N 1.919 110.771 108.800 0.088 0.000 2.550 114 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.277 114 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.277 114 G C -0.021 174.945 174.900 0.111 0.000 1.190 114 G CA 0.306 45.459 45.100 0.088 0.000 0.971 114 G HN 1.640 nan 8.290 nan 0.000 0.559 115 S N -0.606 115.159 115.700 0.107 0.000 2.588 115 S HA 0.776 5.245 4.470 -0.001 0.000 0.275 115 S C -0.718 173.997 174.600 0.193 0.000 1.130 115 S CA 0.180 58.479 58.200 0.165 0.000 0.855 115 S CB 2.437 65.760 63.200 0.204 0.000 1.116 115 S HN 1.426 nan 8.310 nan 0.000 0.472 116 K N -0.309 120.235 120.400 0.239 0.000 2.267 116 K HA 0.717 5.037 4.320 -0.001 0.000 0.246 116 K C -3.146 173.658 176.600 0.339 0.000 0.954 116 K CA -2.433 54.004 56.287 0.250 0.000 0.824 116 K CB 1.209 33.798 32.500 0.149 0.000 1.167 116 K HN 0.336 nan 8.250 nan 0.000 0.431 117 P HA -0.010 nan 4.420 nan 0.000 0.268 117 P C -0.618 176.688 177.300 0.010 0.000 1.204 117 P CA -0.068 63.078 63.100 0.076 0.000 0.768 117 P CB 0.445 32.180 31.700 0.059 0.000 0.842 118 T N 2.606 117.113 114.554 -0.079 0.000 2.779 118 T HA 0.226 4.575 4.350 -0.001 0.000 0.296 118 T C 0.229 174.917 174.700 -0.019 0.000 0.938 118 T CA -0.001 62.081 62.100 -0.029 0.000 1.119 118 T CB -0.036 68.809 68.868 -0.037 0.000 0.891 118 T HN 0.098 nan 8.240 nan 0.000 0.526 119 V N 7.754 127.675 119.914 0.010 0.000 2.378 119 V HA 0.361 4.480 4.120 -0.001 0.000 0.288 119 V C -1.856 174.257 176.094 0.033 0.000 1.016 119 V CA -1.833 60.482 62.300 0.026 0.000 0.840 119 V CB 1.276 33.114 31.823 0.025 0.000 0.994 119 V HN 0.748 nan 8.190 nan 0.000 0.431 120 P HA 0.324 nan 4.420 nan 0.000 0.279 120 P C -2.638 174.684 177.300 0.037 0.000 1.239 120 P CA -1.887 61.233 63.100 0.033 0.000 0.789 120 P CB 0.683 32.401 31.700 0.031 0.000 0.933 121 P HA 0.197 nan 4.420 nan 0.000 0.237 121 P C -0.307 177.001 177.300 0.014 0.000 1.788 121 P CA 0.066 63.177 63.100 0.018 0.000 1.061 121 P CB -0.480 31.224 31.700 0.008 0.000 1.967 122 I N -1.451 119.137 120.570 0.030 0.000 3.042 122 I HA 0.717 4.886 4.170 -0.001 0.000 0.310 122 I C -2.862 173.286 176.117 0.051 0.000 1.117 122 I CA -3.683 57.628 61.300 0.017 0.000 1.003 122 I CB 1.803 39.791 38.000 -0.020 0.000 1.228 122 I HN -0.232 nan 8.210 nan 0.000 0.443 123 P HA 0.199 nan 4.420 nan 0.000 0.267 123 P C 0.736 178.126 177.300 0.150 0.000 1.200 123 P CA 1.026 64.162 63.100 0.060 0.000 0.772 123 P CB 0.665 32.381 31.700 0.027 0.000 0.855 124 G N 2.110 110.992 108.800 0.137 0.000 2.199 124 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.254 124 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.254 124 G C 0.788 175.752 174.900 0.107 0.000 0.982 124 G CA 0.382 45.584 45.100 0.171 0.000 0.632 124 G HN 0.625 nan 8.290 nan 0.000 0.529 125 I N -0.483 120.163 120.570 0.127 0.000 2.700 125 I HA 0.061 4.230 4.170 -0.001 0.000 0.261 125 I C 1.921 177.999 176.117 -0.064 0.000 1.219 125 I CA 1.903 63.212 61.300 0.016 0.000 1.463 125 I CB -0.232 37.811 38.000 0.071 0.000 1.092 125 I HN 0.187 nan 8.210 nan 0.000 0.452 126 D N 0.755 121.131 120.400 -0.039 0.000 2.340 126 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 126 D C 1.089 177.335 176.300 -0.089 0.000 1.039 126 D CA 0.105 54.069 54.000 -0.059 0.000 0.866 126 D CB -0.237 40.545 40.800 -0.031 0.000 0.913 126 D HN 0.350 nan 8.370 nan 0.000 0.523 127 S N 0.433 116.068 115.700 -0.108 0.000 2.562 127 S HA 0.091 4.561 4.470 -0.001 0.000 0.281 127 S C 1.487 175.973 174.600 -0.190 0.000 1.333 127 S CA 0.080 58.207 58.200 -0.122 0.000 1.052 127 S CB 0.882 64.014 63.200 -0.114 0.000 0.884 127 S HN 0.290 nan 8.310 nan 0.000 0.506 128 S N 4.311 119.914 115.700 -0.163 0.000 2.555 128 S HA 0.049 4.519 4.470 -0.001 0.000 0.230 128 S C 1.225 175.649 174.600 -0.293 0.000 0.978 128 S CA 0.247 58.314 58.200 -0.222 0.000 0.934 128 S CB -0.232 62.895 63.200 -0.121 0.000 0.766 128 S HN 0.792 nan 8.310 nan 0.000 0.533 129 R N 0.407 120.793 120.500 -0.190 0.000 2.359 129 R HA 0.328 4.667 4.340 -0.001 0.000 0.231 129 R C -0.717 175.524 176.300 -0.099 0.000 0.913 129 R CA -0.024 56.049 56.100 -0.045 0.000 1.075 129 R CB 0.512 30.812 30.300 -0.000 0.000 1.087 129 R HN 0.284 nan 8.270 nan 0.000 0.515 130 V N 1.341 121.042 119.914 -0.356 0.000 2.417 130 V HA 0.311 4.430 4.120 -0.001 0.000 0.291 130 V C -0.949 174.876 176.094 -0.448 0.000 1.024 130 V CA -0.689 61.387 62.300 -0.373 0.000 0.861 130 V CB 1.221 32.727 31.823 -0.529 0.000 0.985 130 V HN 0.045 nan 8.190 nan 0.000 0.436 131 Y N 4.191 124.398 120.300 -0.156 0.000 2.409 131 Y HA 0.631 5.180 4.550 -0.001 0.000 0.343 131 Y C 0.159 176.029 175.900 -0.050 0.000 0.973 131 Y CA -0.698 57.353 58.100 -0.081 0.000 1.064 131 Y CB 1.739 40.164 38.460 -0.058 0.000 1.207 131 Y HN 0.427 nan 8.280 nan 0.000 0.452 132 L N 1.776 123.060 121.223 0.101 0.000 2.431 132 L HA 0.520 4.859 4.340 -0.001 0.000 0.260 132 L C -0.384 176.575 176.870 0.149 0.000 1.098 132 L CA -0.805 54.093 54.840 0.097 0.000 0.800 132 L CB 1.297 43.400 42.059 0.073 0.000 1.210 132 L HN 0.671 nan 8.230 nan 0.000 0.465 133 C N 1.587 120.978 119.300 0.153 0.000 3.123 133 C HA 0.389 4.849 4.460 -0.001 0.000 0.284 133 C C 0.479 175.625 174.990 0.260 0.000 1.076 133 C CA -0.435 58.697 59.018 0.190 0.000 1.416 133 C CB -0.021 27.822 27.740 0.172 0.000 1.841 133 C HN 0.968 nan 8.230 nan 0.000 0.501 134 K N 3.552 124.108 120.400 0.260 0.000 2.606 134 K HA 0.354 4.673 4.320 -0.001 0.000 0.199 134 K C 0.434 177.186 176.600 0.253 0.000 1.403 134 K CA 0.734 57.204 56.287 0.306 0.000 1.011 134 K CB 0.204 32.900 32.500 0.327 0.000 1.623 134 K HN 0.688 nan 8.250 nan 0.000 0.512 135 N N -1.580 117.249 118.700 0.214 0.000 2.966 135 N HA 0.095 4.835 4.740 -0.001 0.000 0.314 135 N C 0.520 176.066 175.510 0.061 0.000 1.397 135 N CA -0.575 52.598 53.050 0.204 0.000 0.776 135 N CB -0.416 38.162 38.487 0.153 0.000 1.576 135 N HN -0.057 nan 8.380 nan 0.000 0.592 136 Y N 0.444 120.502 120.300 -0.404 0.000 2.081 136 Y HA -0.176 4.373 4.550 -0.001 0.000 0.280 136 Y C 1.429 177.139 175.900 -0.315 0.000 1.163 136 Y CA 2.173 59.731 58.100 -0.904 0.000 1.135 136 Y CB -0.565 37.297 38.460 -0.997 0.000 0.970 136 Y HN 0.529 nan 8.280 nan 0.000 0.498 137 N N 0.496 119.045 118.700 -0.252 0.000 2.166 137 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 137 N C 1.338 176.767 175.510 -0.134 0.000 1.019 137 N CA 1.509 54.410 53.050 -0.249 0.000 0.856 137 N CB -0.505 37.944 38.487 -0.063 0.000 0.993 137 N HN 0.489 nan 8.380 nan 0.000 0.426 138 D N 1.073 121.454 120.400 -0.031 0.000 2.123 138 D HA -0.091 4.548 4.640 -0.001 0.000 0.196 138 D C 1.836 178.182 176.300 0.076 0.000 0.992 138 D CA 1.123 55.161 54.000 0.063 0.000 0.833 138 D CB -0.302 40.569 40.800 0.117 0.000 0.954 138 D HN 0.229 nan 8.370 nan 0.000 0.455 139 A N 0.919 123.763 122.820 0.041 0.000 1.898 139 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 139 A C 2.092 179.777 177.584 0.168 0.000 1.181 139 A CA 1.419 53.553 52.037 0.163 0.000 0.620 139 A CB -0.415 18.741 19.000 0.261 0.000 0.819 139 A HN 0.079 nan 8.150 nan 0.000 0.442 140 K N -0.250 120.107 120.400 -0.071 0.000 2.057 140 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 140 K C 2.131 178.776 176.600 0.074 0.000 1.049 140 K CA 1.731 57.990 56.287 -0.045 0.000 0.931 140 K CB -0.176 32.093 32.500 -0.385 0.000 0.714 140 K HN 0.437 nan 8.250 nan 0.000 0.440 141 K N 0.597 121.028 120.400 0.052 0.000 2.057 141 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 141 K C 2.192 178.851 176.600 0.099 0.000 1.049 141 K CA 1.121 57.484 56.287 0.126 0.000 0.931 141 K CB -0.021 32.601 32.500 0.204 0.000 0.714 141 K HN 0.094 nan 8.250 nan 0.000 0.440 142 L N -0.428 120.827 121.223 0.053 0.000 2.056 142 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 142 L C 2.251 179.096 176.870 -0.043 0.000 1.078 142 L CA 0.989 55.767 54.840 -0.104 0.000 0.749 142 L CB -0.341 41.703 42.059 -0.026 0.000 0.901 142 L HN 0.180 nan 8.230 nan 0.000 0.433 143 F N 0.900 120.788 119.950 -0.104 0.000 2.171 143 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 143 F C 2.417 178.177 175.800 -0.067 0.000 1.090 143 F CA 1.629 59.534 58.000 -0.158 0.000 1.293 143 F CB 0.008 38.851 39.000 -0.261 0.000 1.013 143 F HN 0.036 nan 8.300 nan 0.000 0.486 144 E N -0.528 119.731 120.200 0.099 0.000 2.152 144 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 144 E C 1.822 178.399 176.600 -0.038 0.000 0.983 144 E CA 1.120 57.545 56.400 0.042 0.000 0.818 144 E CB -0.069 29.690 29.700 0.098 0.000 0.758 144 E HN 0.307 nan 8.360 nan 0.000 0.467 145 E N 0.312 120.475 120.200 -0.062 0.000 2.371 145 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 145 E C 1.616 178.147 176.600 -0.115 0.000 1.012 145 E CA 0.742 57.094 56.400 -0.081 0.000 0.860 145 E CB -0.013 29.608 29.700 -0.131 0.000 0.811 145 E HN 0.240 nan 8.360 nan 0.000 0.502 146 A N 1.565 124.297 122.820 -0.146 0.000 1.884 146 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 146 A C -0.183 177.393 177.584 -0.014 0.000 1.197 146 A CA 1.720 53.716 52.037 -0.068 0.000 0.637 146 A CB -1.824 17.103 19.000 -0.122 0.000 0.827 146 A HN 0.312 nan 8.150 nan 0.000 0.450 147 P HA -0.134 nan 4.420 nan 0.000 0.220 147 P C 0.903 178.175 177.300 -0.048 0.000 1.144 147 P CA 1.235 64.294 63.100 -0.068 0.000 0.800 147 P CB 0.005 31.661 31.700 -0.073 0.000 0.772 148 K N -1.506 118.874 120.400 -0.035 0.000 2.387 148 K HA 0.352 4.672 4.320 -0.001 0.000 0.198 148 K C 0.483 177.073 176.600 -0.017 0.000 1.022 148 K CA -0.066 56.207 56.287 -0.024 0.000 1.128 148 K CB 0.670 33.162 32.500 -0.013 0.000 0.853 148 K HN 0.055 nan 8.250 nan 0.000 0.523 149 A N 0.718 123.537 122.820 -0.002 0.000 2.401 149 A HA 0.474 4.793 4.320 -0.001 0.000 0.310 149 A C 0.065 177.665 177.584 0.026 0.000 1.075 149 A CA -0.573 51.480 52.037 0.027 0.000 0.746 149 A CB 1.362 20.378 19.000 0.027 0.000 1.277 149 A HN 0.064 nan 8.150 nan 0.000 0.425 150 K N -0.138 120.267 120.400 0.009 0.000 2.464 150 K HA 0.192 4.511 4.320 -0.001 0.000 0.206 150 K C -0.590 176.052 176.600 0.070 0.000 1.186 150 K CA 0.549 56.804 56.287 -0.053 0.000 0.990 150 K CB 1.159 33.613 32.500 -0.077 0.000 1.003 150 K HN 0.644 nan 8.250 nan 0.000 0.562 151 T N 1.368 115.971 114.554 0.081 0.000 2.881 151 T HA 0.509 4.858 4.350 -0.001 0.000 0.291 151 T C -0.751 173.941 174.700 -0.013 0.000 0.990 151 T CA -0.485 61.648 62.100 0.054 0.000 0.976 151 T CB 1.619 70.502 68.868 0.024 0.000 0.970 151 T HN -0.040 nan 8.240 nan 0.000 0.438 152 I N 2.282 122.806 120.570 -0.077 0.000 2.465 152 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 152 I C 0.127 176.176 176.117 -0.114 0.000 1.014 152 I CA -0.656 60.518 61.300 -0.211 0.000 1.093 152 I CB 2.223 39.894 38.000 -0.548 0.000 1.267 152 I HN 0.454 nan 8.210 nan 0.000 0.431 153 T N 6.785 121.297 114.554 -0.069 0.000 2.794 153 T HA 0.611 4.961 4.350 -0.001 0.000 0.280 153 T C -0.218 174.480 174.700 -0.002 0.000 0.987 153 T CA -0.266 61.828 62.100 -0.010 0.000 0.993 153 T CB 0.841 69.737 68.868 0.048 0.000 0.939 153 T HN 0.253 nan 8.240 nan 0.000 0.449 154 I N 3.976 124.551 120.570 0.009 0.000 2.362 154 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 154 I C -0.772 175.376 176.117 0.052 0.000 0.994 154 I CA -0.867 60.451 61.300 0.030 0.000 1.158 154 I CB 1.508 39.522 38.000 0.023 0.000 1.315 154 I HN 0.455 nan 8.210 nan 0.000 0.451 155 I N 5.870 126.491 120.570 0.084 0.000 2.307 155 I HA 0.641 4.810 4.170 -0.001 0.000 0.289 155 I C 0.450 176.612 176.117 0.075 0.000 1.021 155 I CA -0.099 61.258 61.300 0.095 0.000 1.224 155 I CB 1.234 39.335 38.000 0.168 0.000 1.376 155 I HN 0.742 nan 8.210 nan 0.000 0.470 156 G N 3.751 112.591 108.800 0.067 0.000 3.444 156 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.685 156 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.685 156 G C -0.127 174.825 174.900 0.088 0.000 1.145 156 G CA -0.373 44.775 45.100 0.081 0.000 0.973 156 G HN 0.780 nan 8.290 nan 0.000 0.525 157 S N 1.601 117.368 115.700 0.112 0.000 2.489 157 S HA 0.626 5.096 4.470 -0.001 0.000 0.237 157 S C 1.305 176.014 174.600 0.182 0.000 1.220 157 S CA 0.527 58.798 58.200 0.118 0.000 1.231 157 S CB 0.751 64.013 63.200 0.104 0.000 0.900 157 S HN 1.776 nan 8.310 nan 0.000 0.492 158 G N 0.800 109.722 108.800 0.204 0.000 2.489 158 G HA2 0.315 4.275 3.960 -0.001 0.000 0.271 158 G HA3 0.315 4.275 3.960 -0.001 0.000 0.271 158 G C 0.328 175.331 174.900 0.172 0.000 1.427 158 G CA -0.551 44.711 45.100 0.270 0.000 1.057 158 G HN 0.319 nan 8.290 nan 0.000 0.532 159 Y N -0.514 119.703 120.300 -0.138 0.000 2.165 159 Y HA -0.095 4.454 4.550 -0.001 0.000 0.286 159 Y C 2.825 178.713 175.900 -0.020 0.000 1.155 159 Y CA 1.344 59.371 58.100 -0.121 0.000 1.164 159 Y CB -0.305 38.032 38.460 -0.204 0.000 0.978 159 Y HN 0.236 nan 8.280 nan 0.000 0.513 160 I N -1.267 119.413 120.570 0.184 0.000 2.233 160 I HA -0.205 3.965 4.170 -0.001 0.000 0.243 160 I C 2.634 178.813 176.117 0.103 0.000 1.093 160 I CA 1.397 62.785 61.300 0.147 0.000 1.380 160 I CB -0.886 37.226 38.000 0.187 0.000 1.067 160 I HN 0.221 nan 8.210 nan 0.000 0.413 161 G N 0.408 109.266 108.800 0.097 0.000 2.422 161 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 161 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 161 G C 1.857 176.794 174.900 0.061 0.000 1.146 161 G CA 0.787 45.932 45.100 0.075 0.000 0.769 161 G HN 0.476 nan 8.290 nan 0.000 0.547 162 A N 0.807 123.670 122.820 0.072 0.000 1.902 162 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 162 A C 2.158 179.792 177.584 0.083 0.000 1.181 162 A CA 1.923 54.028 52.037 0.113 0.000 0.623 162 A CB -0.365 18.666 19.000 0.052 0.000 0.818 162 A HN 0.442 nan 8.150 nan 0.000 0.443 163 E N -0.297 119.910 120.200 0.012 0.000 2.047 163 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 163 E C 2.003 178.579 176.600 -0.039 0.000 0.987 163 E CA 0.986 57.365 56.400 -0.035 0.000 0.799 163 E CB -0.253 29.435 29.700 -0.021 0.000 0.752 163 E HN 0.613 nan 8.360 nan 0.000 0.449 164 L N 0.610 121.834 121.223 0.001 0.000 2.042 164 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 164 L C 2.611 179.515 176.870 0.057 0.000 1.076 164 L CA 1.090 55.926 54.840 -0.006 0.000 0.749 164 L CB -0.527 41.595 42.059 0.104 0.000 0.893 164 L HN 0.158 nan 8.230 nan 0.000 0.432 165 A N -0.598 122.273 122.820 0.085 0.000 1.933 165 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 165 A C 2.339 180.024 177.584 0.169 0.000 1.175 165 A CA 1.790 53.888 52.037 0.100 0.000 0.628 165 A CB -0.481 18.476 19.000 -0.072 0.000 0.814 165 A HN 0.437 nan 8.150 nan 0.000 0.444 166 E N 0.056 120.323 120.200 0.111 0.000 2.072 166 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 166 E C 2.209 178.750 176.600 -0.098 0.000 0.985 166 E CA 1.099 57.437 56.400 -0.103 0.000 0.801 166 E CB -0.225 29.193 29.700 -0.471 0.000 0.750 166 E HN 0.491 nan 8.360 nan 0.000 0.452 167 A N -0.109 122.630 122.820 -0.135 0.000 1.930 167 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 167 A C 1.947 179.415 177.584 -0.193 0.000 1.175 167 A CA 1.117 53.029 52.037 -0.209 0.000 0.627 167 A CB -0.748 18.047 19.000 -0.341 0.000 0.815 167 A HN 0.371 nan 8.150 nan 0.000 0.443 168 Y N 0.412 120.687 120.300 -0.040 0.000 2.314 168 Y HA -0.138 4.412 4.550 -0.001 0.000 0.294 168 Y C 3.115 179.106 175.900 0.152 0.000 1.119 168 Y CA 1.169 59.227 58.100 -0.071 0.000 1.179 168 Y CB -0.008 38.277 38.460 -0.291 0.000 1.025 168 Y HN 0.488 nan 8.280 nan 0.000 0.541 169 S N 0.092 115.969 115.700 0.295 0.000 2.399 169 S HA -0.177 4.293 4.470 -0.001 0.000 0.231 169 S C 1.555 176.325 174.600 0.283 0.000 1.022 169 S CA 1.382 59.767 58.200 0.309 0.000 0.983 169 S CB -0.433 62.985 63.200 0.363 0.000 0.803 169 S HN 0.370 nan 8.310 nan 0.000 0.480 170 N N 1.568 120.402 118.700 0.224 0.000 2.550 170 N HA 0.071 4.811 4.740 -0.001 0.000 0.186 170 N C 1.185 176.794 175.510 0.164 0.000 1.110 170 N CA 0.638 53.796 53.050 0.179 0.000 0.912 170 N CB -0.184 38.361 38.487 0.096 0.000 0.968 170 N HN 0.691 nan 8.380 nan 0.000 0.448 171 Q N -0.176 119.755 119.800 0.218 0.000 2.219 171 Q HA 0.221 4.561 4.340 -0.001 0.000 0.209 171 Q C -0.444 175.646 176.000 0.151 0.000 0.854 171 Q CA -0.247 55.679 55.803 0.206 0.000 0.960 171 Q CB 0.504 29.442 28.738 0.332 0.000 1.116 171 Q HN 0.126 nan 8.270 nan 0.000 0.500 172 N N -0.417 118.389 118.700 0.177 0.000 2.776 172 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 172 N C -1.183 174.359 175.510 0.053 0.000 1.112 172 N CA 0.821 53.932 53.050 0.102 0.000 0.733 172 N CB -1.588 36.919 38.487 0.034 0.000 1.097 172 N HN 0.321 nan 8.380 nan 0.000 0.558 173 Y N 1.155 121.503 120.300 0.080 0.000 2.457 173 Y HA 0.108 4.657 4.550 -0.001 0.000 0.341 173 Y C 1.542 177.469 175.900 0.045 0.000 1.240 173 Y CA 0.054 58.180 58.100 0.044 0.000 1.437 173 Y CB 0.429 38.912 38.460 0.038 0.000 1.328 173 Y HN -0.009 nan 8.280 nan 0.000 0.588 174 N N 1.637 120.431 118.700 0.158 0.000 2.470 174 N HA 0.187 4.926 4.740 -0.001 0.000 0.268 174 N C -1.173 174.402 175.510 0.108 0.000 1.136 174 N CA -0.021 53.094 53.050 0.109 0.000 0.961 174 N CB 1.195 39.718 38.487 0.060 0.000 1.067 174 N HN 0.228 nan 8.380 nan 0.000 0.468 175 V N 2.932 122.903 119.914 0.095 0.000 2.448 175 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 175 V C -0.107 176.001 176.094 0.023 0.000 1.025 175 V CA -1.012 61.321 62.300 0.055 0.000 0.859 175 V CB 1.682 33.559 31.823 0.090 0.000 0.988 175 V HN 0.543 nan 8.190 nan 0.000 0.431 176 N N 3.784 122.484 118.700 -0.000 0.000 2.399 176 N HA 0.594 5.333 4.740 -0.001 0.000 0.295 176 N C -1.204 174.288 175.510 -0.030 0.000 1.048 176 N CA -0.500 52.544 53.050 -0.009 0.000 0.886 176 N CB 2.756 41.246 38.487 0.005 0.000 1.185 176 N HN 0.509 nan 8.380 nan 0.000 0.487 177 L N 3.354 124.543 121.223 -0.058 0.000 2.343 177 L HA 0.593 4.932 4.340 -0.001 0.000 0.278 177 L C -1.141 175.708 176.870 -0.036 0.000 0.996 177 L CA -0.420 54.374 54.840 -0.077 0.000 0.831 177 L CB 0.661 42.596 42.059 -0.205 0.000 1.232 177 L HN 0.453 nan 8.230 nan 0.000 0.413 178 I N 3.930 124.498 120.570 -0.003 0.000 2.433 178 I HA 0.510 4.680 4.170 -0.001 0.000 0.292 178 I C -1.031 175.103 176.117 0.027 0.000 1.001 178 I CA -0.543 60.763 61.300 0.010 0.000 1.119 178 I CB 2.084 40.092 38.000 0.012 0.000 1.289 178 I HN 0.574 nan 8.210 nan 0.000 0.438 179 D N 2.481 122.901 120.400 0.032 0.000 2.753 179 D HA 0.414 5.054 4.640 -0.001 0.000 0.224 179 D C 0.723 177.039 176.300 0.027 0.000 1.213 179 D CA -0.384 53.652 54.000 0.059 0.000 0.833 179 D CB 2.131 42.999 40.800 0.113 0.000 1.607 179 D HN 0.553 nan 8.370 nan 0.000 0.463 180 G N 0.260 109.059 108.800 -0.003 0.000 2.448 180 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.218 180 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.218 180 G C 0.329 175.115 174.900 -0.190 0.000 1.135 180 G CA 0.676 45.710 45.100 -0.109 0.000 0.784 180 G HN 0.508 nan 8.290 nan 0.000 0.543 181 H N -0.122 118.877 119.070 -0.118 0.000 2.607 181 H HA 0.275 4.831 4.556 -0.001 0.000 0.367 181 H C 1.063 176.347 175.328 -0.073 0.000 1.181 181 H CA -0.110 55.810 56.048 -0.213 0.000 1.402 181 H CB 1.040 30.621 29.762 -0.301 0.000 1.474 181 H HN 0.005 nan 8.280 nan 0.000 0.596 182 E N 1.254 121.502 120.200 0.079 0.000 2.481 182 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 182 E C -0.040 176.674 176.600 0.189 0.000 1.047 182 E CA 0.505 56.975 56.400 0.116 0.000 0.867 182 E CB 0.374 30.137 29.700 0.105 0.000 0.858 182 E HN 0.472 nan 8.360 nan 0.000 0.513 183 R N 0.338 121.011 120.500 0.288 0.000 2.744 183 R HA 0.353 4.692 4.340 -0.001 0.000 0.279 183 R C -0.100 176.354 176.300 0.257 0.000 0.977 183 R CA -0.778 55.486 56.100 0.273 0.000 0.906 183 R CB 2.210 32.694 30.300 0.307 0.000 1.197 183 R HN -0.139 nan 8.270 nan 0.000 0.463 184 V N 0.416 120.457 119.914 0.212 0.000 2.843 184 V HA 0.140 4.259 4.120 -0.001 0.000 0.305 184 V C 0.936 177.160 176.094 0.216 0.000 1.065 184 V CA -0.459 61.964 62.300 0.204 0.000 1.116 184 V CB -0.009 31.951 31.823 0.229 0.000 0.968 184 V HN 0.851 nan 8.190 nan 0.000 0.487 185 L N 1.011 122.377 121.223 0.238 0.000 3.678 185 L HA -0.266 4.074 4.340 -0.001 0.000 0.425 185 L C 1.176 178.198 176.870 0.253 0.000 1.240 185 L CA 1.138 56.184 54.840 0.344 0.000 0.876 185 L CB -2.112 40.146 42.059 0.332 0.000 1.766 185 L HN 1.012 nan 8.230 nan 0.000 0.917 186 Y N 0.908 121.188 120.300 -0.033 0.000 2.114 186 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 186 Y C 2.277 178.035 175.900 -0.237 0.000 1.165 186 Y CA 2.337 60.348 58.100 -0.149 0.000 1.148 186 Y CB 0.085 38.334 38.460 -0.351 0.000 0.972 186 Y HN 0.275 nan 8.280 nan 0.000 0.504 187 K N -1.253 118.965 120.400 -0.303 0.000 2.432 187 K HA -0.094 4.225 4.320 -0.001 0.000 0.196 187 K C 1.167 177.356 176.600 -0.684 0.000 1.038 187 K CA 1.065 57.027 56.287 -0.542 0.000 0.986 187 K CB -0.092 31.956 32.500 -0.753 0.000 0.782 187 K HN 0.460 nan 8.250 nan 0.000 0.485 188 Y N -1.138 119.116 120.300 -0.077 0.000 2.522 188 Y HA 0.183 4.732 4.550 -0.001 0.000 0.277 188 Y C 0.491 176.053 175.900 -0.563 0.000 1.104 188 Y CA -0.199 57.764 58.100 -0.228 0.000 1.260 188 Y CB 0.595 39.053 38.460 -0.002 0.000 1.151 188 Y HN -0.178 nan 8.280 nan 0.000 0.539 189 F N -0.374 119.596 119.950 0.033 0.000 2.601 189 F HA 0.282 4.808 4.527 -0.002 0.000 0.309 189 F C -0.509 175.315 175.800 0.041 0.000 1.089 189 F CA -1.710 56.279 58.000 -0.018 0.000 0.940 189 F CB 1.099 40.073 39.000 -0.044 0.000 1.273 189 F HN -0.276 nan 8.300 nan 0.000 0.450 190 D N 1.284 121.914 120.400 0.383 0.000 2.390 190 D HA -0.014 4.625 4.640 -0.001 0.000 0.236 190 D C 1.162 177.639 176.300 0.295 0.000 1.189 190 D CA 0.158 54.338 54.000 0.300 0.000 0.887 190 D CB 0.753 41.783 40.800 0.384 0.000 1.198 190 D HN 0.571 nan 8.370 nan 0.000 0.444 191 K N 0.759 121.239 120.400 0.133 0.000 2.113 191 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 191 K C 1.251 177.906 176.600 0.093 0.000 1.047 191 K CA 1.507 57.855 56.287 0.103 0.000 0.928 191 K CB 0.117 32.653 32.500 0.060 0.000 0.716 191 K HN 0.236 nan 8.250 nan 0.000 0.446 192 E N -0.342 119.881 120.200 0.038 0.000 2.153 192 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 192 E C 1.548 178.058 176.600 -0.149 0.000 0.988 192 E CA 1.387 57.723 56.400 -0.106 0.000 0.811 192 E CB -0.127 29.429 29.700 -0.240 0.000 0.746 192 E HN 0.347 nan 8.360 nan 0.000 0.466 193 F N -0.009 119.989 119.950 0.079 0.000 2.149 193 F HA -0.087 4.439 4.527 -0.002 0.000 0.294 193 F C 2.604 178.445 175.800 0.069 0.000 1.095 193 F CA 1.349 59.398 58.000 0.082 0.000 1.276 193 F CB -0.732 38.310 39.000 0.070 0.000 1.023 193 F HN 0.050 nan 8.300 nan 0.000 0.480 194 T N -3.123 111.579 114.554 0.248 0.000 3.035 194 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 194 T C 1.402 176.175 174.700 0.121 0.000 1.109 194 T CA 1.162 63.343 62.100 0.135 0.000 1.119 194 T CB -0.397 68.562 68.868 0.153 0.000 0.900 194 T HN 0.040 nan 8.240 nan 0.000 0.503 195 D N 1.512 121.977 120.400 0.109 0.000 2.117 195 D HA 0.040 4.680 4.640 -0.001 0.000 0.198 195 D C 2.002 178.348 176.300 0.075 0.000 0.982 195 D CA 0.772 54.821 54.000 0.082 0.000 0.828 195 D CB -0.261 40.570 40.800 0.051 0.000 0.967 195 D HN 0.457 nan 8.370 nan 0.000 0.464 196 I N 0.332 120.951 120.570 0.082 0.000 2.179 196 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 196 I C 2.346 178.524 176.117 0.101 0.000 1.088 196 I CA 0.521 61.871 61.300 0.083 0.000 1.357 196 I CB -0.178 37.877 38.000 0.091 0.000 1.051 196 I HN 0.023 nan 8.210 nan 0.000 0.409 197 L N 1.318 122.611 121.223 0.118 0.000 2.046 197 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 197 L C 2.581 179.437 176.870 -0.023 0.000 1.077 197 L CA 2.160 56.993 54.840 -0.011 0.000 0.747 197 L CB -0.889 41.049 42.059 -0.201 0.000 0.896 197 L HN 0.202 nan 8.230 nan 0.000 0.432 198 A N -0.722 122.167 122.820 0.115 0.000 1.883 198 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 198 A C 2.370 180.048 177.584 0.157 0.000 1.186 198 A CA 2.027 54.195 52.037 0.218 0.000 0.624 198 A CB -0.571 18.535 19.000 0.177 0.000 0.822 198 A HN 0.494 nan 8.150 nan 0.000 0.444 199 K N -0.598 119.853 120.400 0.086 0.000 2.074 199 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 199 K C 1.562 178.172 176.600 0.018 0.000 1.048 199 K CA 1.681 57.996 56.287 0.047 0.000 0.926 199 K CB -0.275 32.241 32.500 0.026 0.000 0.713 199 K HN 0.419 nan 8.250 nan 0.000 0.444 200 D N -0.275 120.120 120.400 -0.009 0.000 2.144 200 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 200 D C 1.761 177.989 176.300 -0.120 0.000 0.978 200 D CA 1.122 55.063 54.000 -0.097 0.000 0.833 200 D CB -0.291 40.456 40.800 -0.088 0.000 0.961 200 D HN 0.291 nan 8.370 nan 0.000 0.470 201 Y N 1.389 121.727 120.300 0.063 0.000 2.114 201 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 201 Y C 2.473 178.407 175.900 0.057 0.000 1.143 201 Y CA 0.972 59.143 58.100 0.118 0.000 1.135 201 Y CB 0.057 38.612 38.460 0.158 0.000 0.980 201 Y HN 0.013 nan 8.280 nan 0.000 0.499 202 E N -0.180 120.139 120.200 0.199 0.000 2.106 202 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 202 E C 2.280 178.894 176.600 0.023 0.000 0.984 202 E CA 0.759 57.219 56.400 0.101 0.000 0.806 202 E CB -0.218 29.530 29.700 0.079 0.000 0.750 202 E HN 0.461 nan 8.360 nan 0.000 0.458 203 A N 0.684 123.477 122.820 -0.045 0.000 2.067 203 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 203 A C 1.173 178.566 177.584 -0.318 0.000 1.158 203 A CA 1.203 53.130 52.037 -0.182 0.000 0.661 203 A CB -0.448 18.401 19.000 -0.253 0.000 0.801 203 A HN 0.224 nan 8.150 nan 0.000 0.452 204 H N -1.782 117.212 119.070 -0.127 0.000 2.520 204 H HA 0.383 4.938 4.556 -0.001 0.000 0.284 204 H C 1.326 176.679 175.328 0.041 0.000 1.037 204 H CA 0.500 56.499 56.048 -0.082 0.000 1.168 204 H CB 0.392 30.021 29.762 -0.221 0.000 1.497 204 H HN 0.546 nan 8.280 nan 0.000 0.547 205 G N 0.486 109.350 108.800 0.108 0.000 2.132 205 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.234 205 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.234 205 G C -0.140 174.832 174.900 0.120 0.000 0.989 205 G CA 0.207 45.364 45.100 0.095 0.000 0.676 205 G HN 0.223 nan 8.290 nan 0.000 0.522 206 V N 0.939 120.948 119.914 0.158 0.000 2.432 206 V HA 0.389 4.508 4.120 -0.001 0.000 0.271 206 V C 0.671 176.803 176.094 0.064 0.000 1.046 206 V CA -0.540 61.831 62.300 0.119 0.000 0.945 206 V CB 1.481 33.391 31.823 0.145 0.000 0.992 206 V HN 0.441 nan 8.190 nan 0.000 0.471 207 N N 5.596 124.315 118.700 0.032 0.000 2.401 207 N HA 0.235 4.974 4.740 -0.001 0.000 0.255 207 N C -0.719 174.787 175.510 -0.006 0.000 1.110 207 N CA -0.062 53.000 53.050 0.020 0.000 0.949 207 N CB 0.298 38.797 38.487 0.019 0.000 1.110 207 N HN 0.623 nan 8.380 nan 0.000 0.490 208 L N 3.524 124.750 121.223 0.005 0.000 2.260 208 L HA 0.359 4.699 4.340 -0.001 0.000 0.289 208 L C -0.422 176.454 176.870 0.010 0.000 1.057 208 L CA -0.878 53.959 54.840 -0.005 0.000 0.811 208 L CB 1.101 43.179 42.059 0.031 0.000 1.184 208 L HN 0.244 nan 8.230 nan 0.000 0.429 209 V N 6.081 125.997 119.914 0.002 0.000 2.266 209 V HA 0.397 4.516 4.120 -0.001 0.000 0.271 209 V C 0.038 176.139 176.094 0.011 0.000 1.032 209 V CA -0.266 62.038 62.300 0.006 0.000 0.806 209 V CB 1.022 32.845 31.823 -0.000 0.000 1.052 209 V HN 0.543 nan 8.190 nan 0.000 0.449 210 L N 3.267 124.502 121.223 0.021 0.000 2.346 210 L HA 0.878 5.217 4.340 -0.001 0.000 0.274 210 L C 1.061 177.940 176.870 0.016 0.000 1.007 210 L CA -0.237 54.622 54.840 0.033 0.000 0.818 210 L CB 1.896 43.993 42.059 0.063 0.000 1.284 210 L HN 0.712 nan 8.230 nan 0.000 0.424 211 G N 1.474 110.273 108.800 -0.002 0.000 2.211 211 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.201 211 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.201 211 G C 0.031 174.895 174.900 -0.060 0.000 0.997 211 G CA 0.112 45.192 45.100 -0.033 0.000 0.652 211 G HN 0.615 nan 8.290 nan 0.000 0.500 212 S N 0.136 115.804 115.700 -0.053 0.000 2.575 212 S HA 0.615 5.085 4.470 -0.001 0.000 0.278 212 S C -0.093 174.466 174.600 -0.069 0.000 1.139 212 S CA -0.552 57.609 58.200 -0.065 0.000 0.954 212 S CB 1.008 64.176 63.200 -0.053 0.000 1.054 212 S HN 0.392 nan 8.310 nan 0.000 0.483 213 K N 2.264 122.614 120.400 -0.083 0.000 2.355 213 K HA 0.275 4.595 4.320 -0.001 0.000 0.270 213 K C -0.306 176.236 176.600 -0.097 0.000 1.003 213 K CA -0.445 55.793 56.287 -0.082 0.000 0.957 213 K CB 0.612 33.061 32.500 -0.085 0.000 0.939 213 K HN 0.465 nan 8.250 nan 0.000 0.482 214 V N 2.552 122.396 119.914 -0.116 0.000 2.585 214 V HA -0.031 4.089 4.120 -0.001 0.000 0.296 214 V C 0.958 176.925 176.094 -0.212 0.000 1.035 214 V CA 0.643 62.822 62.300 -0.201 0.000 1.084 214 V CB 0.892 32.554 31.823 -0.268 0.000 0.953 214 V HN 1.005 nan 8.190 nan 0.000 0.483 215 A N 3.942 126.625 122.820 -0.227 0.000 2.167 215 A HA 0.805 5.124 4.320 -0.001 0.000 0.208 215 A C 0.785 178.243 177.584 -0.211 0.000 1.198 215 A CA 0.710 52.642 52.037 -0.176 0.000 0.863 215 A CB 0.309 19.235 19.000 -0.123 0.000 0.904 215 A HN 1.391 nan 8.150 nan 0.000 0.484 216 A N -1.296 121.315 122.820 -0.347 0.000 2.590 216 A HA 0.612 4.931 4.320 -0.001 0.000 0.294 216 A C -1.597 175.689 177.584 -0.496 0.000 1.046 216 A CA -0.592 51.262 52.037 -0.306 0.000 0.684 216 A CB 0.204 19.127 19.000 -0.129 0.000 1.279 216 A HN 0.304 nan 8.150 nan 0.000 0.415 217 F N 0.432 120.376 119.950 -0.011 0.000 2.522 217 F HA 0.733 5.259 4.527 -0.001 0.000 0.324 217 F C 0.487 176.281 175.800 -0.010 0.000 1.077 217 F CA -0.303 57.691 58.000 -0.010 0.000 0.944 217 F CB 2.275 41.269 39.000 -0.010 0.000 1.175 217 F HN 0.622 nan 8.300 nan 0.000 0.468 218 E N 1.998 122.308 120.200 0.183 0.000 2.265 218 E HA 0.119 4.468 4.350 -0.001 0.000 0.262 218 E C -1.410 175.239 176.600 0.081 0.000 0.889 218 E CA -0.546 55.913 56.400 0.099 0.000 0.789 218 E CB 1.581 31.314 29.700 0.054 0.000 1.221 218 E HN 0.735 nan 8.360 nan 0.000 0.414 219 E N 3.640 123.874 120.200 0.056 0.000 2.180 219 E HA 0.266 4.615 4.350 -0.001 0.000 0.283 219 E C -0.910 175.705 176.600 0.024 0.000 1.061 219 E CA -0.488 55.932 56.400 0.032 0.000 0.861 219 E CB 0.891 30.599 29.700 0.012 0.000 1.056 219 E HN 0.296 nan 8.360 nan 0.000 0.407 220 V N 1.537 121.465 119.914 0.023 0.000 2.668 220 V HA 0.441 4.560 4.120 -0.001 0.000 0.304 220 V C -0.507 175.595 176.094 0.013 0.000 1.071 220 V CA -0.628 61.682 62.300 0.016 0.000 0.894 220 V CB 1.454 33.287 31.823 0.017 0.000 1.008 220 V HN 0.936 nan 8.190 nan 0.000 0.425 221 D N 2.952 123.358 120.400 0.009 0.000 3.497 221 D HA -0.225 4.414 4.640 -0.001 0.000 0.178 221 D C -0.105 176.199 176.300 0.008 0.000 1.185 221 D CA 1.575 55.579 54.000 0.007 0.000 1.091 221 D CB -0.667 40.138 40.800 0.007 0.000 0.574 221 D HN 0.824 nan 8.370 nan 0.000 0.650 222 D N 1.935 122.339 120.400 0.008 0.000 2.706 222 D HA 0.286 4.925 4.640 -0.001 0.000 0.236 222 D C -0.379 175.928 176.300 0.012 0.000 1.231 222 D CA 0.382 54.387 54.000 0.008 0.000 0.828 222 D CB -0.094 40.710 40.800 0.006 0.000 1.015 222 D HN 0.220 nan 8.370 nan 0.000 0.484 223 E N -0.406 119.803 120.200 0.015 0.000 2.429 223 E HA 0.523 4.872 4.350 -0.001 0.000 0.276 223 E C -0.821 175.795 176.600 0.027 0.000 0.953 223 E CA -0.998 55.414 56.400 0.020 0.000 0.787 223 E CB 2.083 31.794 29.700 0.019 0.000 1.307 223 E HN -0.074 nan 8.360 nan 0.000 0.458 224 I N -0.111 120.482 120.570 0.037 0.000 2.646 224 I HA 0.523 4.692 4.170 -0.001 0.000 0.299 224 I C -0.461 175.708 176.117 0.088 0.000 1.036 224 I CA -0.959 60.379 61.300 0.063 0.000 1.074 224 I CB 1.296 39.332 38.000 0.060 0.000 1.258 224 I HN 0.509 nan 8.210 nan 0.000 0.430 225 I N 2.147 122.781 120.570 0.106 0.000 2.404 225 I HA 0.668 4.837 4.170 -0.001 0.000 0.293 225 I C -0.804 175.397 176.117 0.140 0.000 0.992 225 I CA -0.027 61.330 61.300 0.095 0.000 1.149 225 I CB 1.855 39.885 38.000 0.050 0.000 1.315 225 I HN 0.637 nan 8.210 nan 0.000 0.446 226 T N 6.728 121.351 114.554 0.114 0.000 2.767 226 T HA 0.407 4.757 4.350 -0.001 0.000 0.284 226 T C -0.509 174.148 174.700 -0.071 0.000 0.973 226 T CA -0.623 61.498 62.100 0.034 0.000 0.996 226 T CB 0.929 69.867 68.868 0.116 0.000 0.927 226 T HN 0.546 nan 8.240 nan 0.000 0.456 227 K N 2.820 123.116 120.400 -0.174 0.000 2.358 227 K HA 0.472 4.791 4.320 -0.001 0.000 0.260 227 K C 0.399 176.908 176.600 -0.152 0.000 0.956 227 K CA -0.806 55.404 56.287 -0.128 0.000 0.834 227 K CB 1.561 33.996 32.500 -0.108 0.000 1.102 227 K HN 0.702 nan 8.250 nan 0.000 0.431 228 T N -0.779 113.713 114.554 -0.103 0.000 2.824 228 T HA 0.251 4.600 4.350 -0.001 0.000 0.277 228 T C 1.435 176.085 174.700 -0.083 0.000 0.975 228 T CA -0.809 61.233 62.100 -0.096 0.000 0.966 228 T CB 0.670 69.497 68.868 -0.068 0.000 1.054 228 T HN 0.442 nan 8.240 nan 0.000 0.533 229 L N 0.682 121.858 121.223 -0.078 0.000 2.141 229 L HA -0.019 4.320 4.340 -0.001 0.000 0.209 229 L C 2.059 178.898 176.870 -0.052 0.000 1.094 229 L CA 1.451 56.251 54.840 -0.066 0.000 0.763 229 L CB -0.434 41.585 42.059 -0.066 0.000 0.908 229 L HN 0.835 nan 8.230 nan 0.000 0.437 230 D N -1.214 119.157 120.400 -0.048 0.000 2.328 230 D HA 0.066 4.705 4.640 -0.001 0.000 0.221 230 D C 1.322 177.602 176.300 -0.032 0.000 1.072 230 D CA 0.736 54.714 54.000 -0.037 0.000 0.850 230 D CB 0.400 41.180 40.800 -0.033 0.000 0.922 230 D HN 0.231 nan 8.370 nan 0.000 0.516 231 G N -0.038 108.740 108.800 -0.037 0.000 2.184 231 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.206 231 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.206 231 G C 0.143 175.026 174.900 -0.028 0.000 0.995 231 G CA -0.228 44.853 45.100 -0.031 0.000 0.651 231 G HN 0.413 nan 8.290 nan 0.000 0.511 232 K N 0.868 121.250 120.400 -0.030 0.000 2.258 232 K HA 0.492 4.812 4.320 -0.001 0.000 0.264 232 K C -0.124 176.460 176.600 -0.027 0.000 1.007 232 K CA 0.176 56.449 56.287 -0.023 0.000 0.941 232 K CB 0.646 33.133 32.500 -0.020 0.000 0.966 232 K HN 0.343 nan 8.250 nan 0.000 0.480 233 E N 2.887 123.077 120.200 -0.016 0.000 2.244 233 E HA 0.281 4.630 4.350 -0.001 0.000 0.260 233 E C -0.875 175.726 176.600 0.001 0.000 0.884 233 E CA -0.575 55.818 56.400 -0.010 0.000 0.777 233 E CB 1.446 31.142 29.700 -0.007 0.000 1.197 233 E HN 0.275 nan 8.360 nan 0.000 0.416 234 I N 2.916 123.492 120.570 0.009 0.000 2.382 234 I HA 0.296 4.466 4.170 -0.001 0.000 0.286 234 I C 0.007 176.144 176.117 0.034 0.000 1.002 234 I CA -0.777 60.534 61.300 0.019 0.000 1.135 234 I CB 1.287 39.299 38.000 0.020 0.000 1.288 234 I HN 0.275 nan 8.210 nan 0.000 0.448 235 K N 4.748 125.165 120.400 0.028 0.000 2.110 235 K HA 0.730 5.050 4.320 -0.001 0.000 0.263 235 K C -0.051 176.566 176.600 0.029 0.000 0.975 235 K CA -0.482 55.825 56.287 0.032 0.000 0.895 235 K CB 1.828 34.342 32.500 0.023 0.000 1.060 235 K HN 0.771 nan 8.250 nan 0.000 0.448 236 S N -0.171 115.547 115.700 0.030 0.000 2.643 236 S HA 0.253 4.722 4.470 -0.001 0.000 0.270 236 S C -0.220 174.388 174.600 0.014 0.000 1.166 236 S CA -0.922 57.288 58.200 0.017 0.000 0.815 236 S CB 1.229 64.434 63.200 0.009 0.000 1.139 236 S HN 0.531 nan 8.310 nan 0.000 0.472 237 D N 0.652 121.053 120.400 0.002 0.000 2.137 237 D HA 0.161 4.800 4.640 -0.001 0.000 0.202 237 D C 1.022 177.326 176.300 0.007 0.000 0.970 237 D CA 1.564 55.565 54.000 0.003 0.000 0.837 237 D CB -0.037 40.761 40.800 -0.004 0.000 0.981 237 D HN 0.720 nan 8.370 nan 0.000 0.475 238 I N -3.165 117.392 120.570 -0.021 0.000 3.074 238 I HA 0.711 4.880 4.170 -0.001 0.000 0.310 238 I C -1.611 174.489 176.117 -0.028 0.000 1.153 238 I CA -1.288 60.013 61.300 0.002 0.000 0.993 238 I CB 2.652 40.620 38.000 -0.054 0.000 1.237 238 I HN -0.209 nan 8.210 nan 0.000 0.443 239 A N 3.964 126.788 122.820 0.007 0.000 2.449 239 A HA 0.876 5.195 4.320 -0.001 0.000 0.302 239 A C -1.158 176.426 177.584 -0.000 0.000 1.048 239 A CA -0.596 51.425 52.037 -0.026 0.000 0.708 239 A CB 1.553 20.514 19.000 -0.065 0.000 1.274 239 A HN 0.689 nan 8.150 nan 0.000 0.410 240 I N 2.001 122.577 120.570 0.011 0.000 2.466 240 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 240 I C -0.851 175.300 176.117 0.057 0.000 1.026 240 I CA -0.413 60.917 61.300 0.050 0.000 1.078 240 I CB 1.898 39.925 38.000 0.046 0.000 1.249 240 I HN 0.504 nan 8.210 nan 0.000 0.429 241 L N 5.725 126.977 121.223 0.050 0.000 2.276 241 L HA 0.377 4.716 4.340 -0.001 0.000 0.286 241 L C -0.605 176.281 176.870 0.028 0.000 1.061 241 L CA -0.167 54.707 54.840 0.056 0.000 0.807 241 L CB 1.106 43.189 42.059 0.040 0.000 1.177 241 L HN 0.749 nan 8.230 nan 0.000 0.429 242 C N 4.455 123.766 119.300 0.019 0.000 3.246 242 C HA 0.245 4.704 4.460 -0.001 0.000 0.204 242 C C 1.036 176.006 174.990 -0.035 0.000 1.879 242 C CA -0.648 58.362 59.018 -0.014 0.000 1.318 242 C CB -0.910 26.857 27.740 0.045 0.000 2.288 242 C HN 0.777 nan 8.230 nan 0.000 0.530 243 I N -0.864 119.658 120.570 -0.080 0.000 3.889 243 I HA 0.625 4.795 4.170 -0.001 0.000 0.332 243 I C 0.764 176.813 176.117 -0.112 0.000 1.493 243 I CA 0.319 61.593 61.300 -0.045 0.000 1.158 243 I CB -0.239 37.761 38.000 -0.001 0.000 1.117 243 I HN 0.416 nan 8.210 nan 0.000 0.411 244 G N 1.143 109.755 108.800 -0.313 0.000 2.483 244 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.521 244 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.521 244 G C -1.090 173.403 174.900 -0.678 0.000 1.278 244 G CA -0.752 44.132 45.100 -0.361 0.000 0.965 244 G HN 0.221 nan 8.290 nan 0.000 0.504 245 F N -0.560 119.469 119.950 0.131 0.000 2.613 245 F HA 0.857 5.384 4.527 -0.001 0.000 0.314 245 F C 0.526 176.419 175.800 0.156 0.000 1.075 245 F CA -0.854 57.230 58.000 0.139 0.000 0.945 245 F CB 2.507 41.600 39.000 0.154 0.000 1.310 245 F HN 0.563 nan 8.300 nan 0.000 0.467 246 R N 0.879 121.556 120.500 0.295 0.000 2.686 246 R HA 0.510 4.849 4.340 -0.001 0.000 0.286 246 R C -2.888 173.470 176.300 0.097 0.000 0.969 246 R CA -2.107 54.068 56.100 0.125 0.000 0.898 246 R CB 2.133 32.460 30.300 0.046 0.000 1.183 246 R HN 0.188 nan 8.270 nan 0.000 0.456 247 P HA -0.093 nan 4.420 nan 0.000 0.262 247 P C -0.680 176.634 177.300 0.024 0.000 1.182 247 P CA 0.206 63.293 63.100 -0.020 0.000 0.761 247 P CB 0.433 32.024 31.700 -0.182 0.000 0.795 248 N N 2.453 121.192 118.700 0.065 0.000 3.124 248 N HA 0.046 4.785 4.740 -0.001 0.000 0.284 248 N C 0.136 175.672 175.510 0.043 0.000 1.209 248 N CA 0.179 53.264 53.050 0.059 0.000 1.149 248 N CB -0.589 37.945 38.487 0.078 0.000 1.434 248 N HN 0.315 nan 8.380 nan 0.000 0.529 249 T N -2.724 111.844 114.554 0.023 0.000 3.231 249 T HA 0.212 4.562 4.350 -0.001 0.000 0.292 249 T C 1.004 175.713 174.700 0.015 0.000 1.001 249 T CA -0.332 61.780 62.100 0.020 0.000 0.920 249 T CB 0.113 68.986 68.868 0.009 0.000 1.140 249 T HN 0.007 nan 8.240 nan 0.000 0.525 250 E N 1.734 121.944 120.200 0.016 0.000 2.187 250 E HA -0.079 4.270 4.350 -0.001 0.000 0.199 250 E C 1.691 178.301 176.600 0.017 0.000 1.004 250 E CA 1.195 57.603 56.400 0.013 0.000 0.813 250 E CB -0.629 29.081 29.700 0.015 0.000 0.736 250 E HN 0.511 nan 8.360 nan 0.000 0.468 251 L N -0.375 120.861 121.223 0.022 0.000 2.187 251 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 251 L C 1.557 178.444 176.870 0.027 0.000 1.100 251 L CA 0.882 55.737 54.840 0.025 0.000 0.765 251 L CB -0.080 41.997 42.059 0.029 0.000 0.904 251 L HN 0.184 nan 8.230 nan 0.000 0.437 252 L N -1.245 119.993 121.223 0.025 0.000 2.959 252 L HA 0.154 4.494 4.340 -0.001 0.000 0.259 252 L C 0.673 177.554 176.870 0.019 0.000 1.185 252 L CA -0.204 54.652 54.840 0.026 0.000 0.998 252 L CB 0.307 42.384 42.059 0.030 0.000 1.337 252 L HN -0.000 nan 8.230 nan 0.000 0.555 253 K N 1.115 121.523 120.400 0.013 0.000 2.447 253 K HA 0.200 4.519 4.320 -0.001 0.000 0.281 253 K C 1.194 177.800 176.600 0.009 0.000 1.031 253 K CA 1.016 57.307 56.287 0.007 0.000 1.019 253 K CB 0.448 32.950 32.500 0.003 0.000 0.918 253 K HN 0.249 nan 8.250 nan 0.000 0.476 254 G N 3.723 112.528 108.800 0.008 0.000 2.184 254 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 254 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 254 G C 0.609 175.516 174.900 0.012 0.000 0.975 254 G CA 0.784 45.889 45.100 0.008 0.000 0.642 254 G HN 0.736 nan 8.290 nan 0.000 0.536 255 K N -0.800 119.610 120.400 0.016 0.000 2.387 255 K HA 0.453 4.772 4.320 -0.001 0.000 0.197 255 K C 0.947 177.561 176.600 0.023 0.000 1.127 255 K CA 0.993 57.293 56.287 0.022 0.000 0.950 255 K CB 1.155 33.673 32.500 0.030 0.000 1.017 255 K HN 0.845 nan 8.250 nan 0.000 0.519 256 V N -1.799 118.127 119.914 0.021 0.000 3.074 256 V HA 0.772 4.891 4.120 -0.001 0.000 0.314 256 V C -0.665 175.438 176.094 0.016 0.000 1.117 256 V CA -1.439 60.873 62.300 0.020 0.000 1.014 256 V CB 1.563 33.401 31.823 0.025 0.000 1.057 256 V HN 0.077 nan 8.190 nan 0.000 0.438 257 A N 3.943 126.773 122.820 0.016 0.000 2.462 257 A HA 0.765 5.084 4.320 -0.001 0.000 0.243 257 A C -0.114 177.478 177.584 0.015 0.000 1.076 257 A CA -0.029 52.016 52.037 0.015 0.000 0.773 257 A CB -0.134 18.876 19.000 0.017 0.000 1.010 257 A HN 1.020 nan 8.150 nan 0.000 0.493 258 M N 1.550 121.155 119.600 0.008 0.000 2.520 258 M HA 0.364 4.843 4.480 -0.001 0.000 0.283 258 M C -0.644 175.653 176.300 -0.005 0.000 1.237 258 M CA -0.414 54.886 55.300 0.000 0.000 0.885 258 M CB 1.771 34.365 32.600 -0.011 0.000 1.727 258 M HN 0.565 nan 8.290 nan 0.000 0.468 259 L N 1.023 122.238 121.223 -0.013 0.000 2.473 259 L HA 0.028 4.368 4.340 -0.001 0.000 0.265 259 L C 0.869 177.716 176.870 -0.038 0.000 1.243 259 L CA -0.223 54.604 54.840 -0.022 0.000 0.822 259 L CB 0.173 42.215 42.059 -0.028 0.000 1.101 259 L HN 0.725 nan 8.230 nan 0.000 0.507 260 D N 0.382 120.761 120.400 -0.034 0.000 2.221 260 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 260 D C 1.497 177.763 176.300 -0.056 0.000 0.982 260 D CA 1.273 55.252 54.000 -0.035 0.000 0.857 260 D CB -0.283 40.503 40.800 -0.025 0.000 0.934 260 D HN 0.583 nan 8.370 nan 0.000 0.475 261 N N -0.318 118.326 118.700 -0.093 0.000 2.398 261 N HA 0.022 4.761 4.740 -0.001 0.000 0.188 261 N C 1.319 176.729 175.510 -0.166 0.000 1.122 261 N CA 1.020 53.986 53.050 -0.140 0.000 0.866 261 N CB 0.302 38.662 38.487 -0.212 0.000 0.970 261 N HN 0.178 nan 8.380 nan 0.000 0.462 262 G N -1.289 107.437 108.800 -0.124 0.000 2.176 262 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.232 262 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.232 262 G C 0.190 175.027 174.900 -0.106 0.000 0.986 262 G CA 0.055 45.097 45.100 -0.097 0.000 0.643 262 G HN 0.790 nan 8.290 nan 0.000 0.522 263 A N 0.458 123.179 122.820 -0.165 0.000 2.488 263 A HA 0.609 4.929 4.320 -0.001 0.000 0.249 263 A C 0.700 178.281 177.584 -0.004 0.000 1.083 263 A CA 0.093 52.073 52.037 -0.095 0.000 0.768 263 A CB 0.087 19.042 19.000 -0.074 0.000 1.017 263 A HN 0.792 nan 8.150 nan 0.000 0.496 264 I N 3.400 123.989 120.570 0.032 0.000 2.517 264 I HA 0.047 4.216 4.170 -0.001 0.000 0.285 264 I C 0.058 176.207 176.117 0.052 0.000 1.106 264 I CA 0.306 61.629 61.300 0.040 0.000 1.402 264 I CB 0.383 38.411 38.000 0.047 0.000 1.399 264 I HN 0.487 nan 8.210 nan 0.000 0.535 265 I N 6.497 127.094 120.570 0.043 0.000 2.496 265 I HA 0.141 4.311 4.170 -0.001 0.000 0.285 265 I C 0.723 176.870 176.117 0.050 0.000 1.080 265 I CA 0.130 61.460 61.300 0.051 0.000 1.404 265 I CB 0.867 38.893 38.000 0.043 0.000 1.403 265 I HN 0.622 nan 8.210 nan 0.000 0.539 266 T N 0.920 115.508 114.554 0.057 0.000 2.916 266 T HA 0.464 4.814 4.350 -0.001 0.000 0.292 266 T C -0.469 174.261 174.700 0.051 0.000 1.055 266 T CA -1.053 61.079 62.100 0.053 0.000 1.009 266 T CB 1.982 70.881 68.868 0.052 0.000 1.118 266 T HN 0.559 nan 8.240 nan 0.000 0.497 267 D N 0.438 120.877 120.400 0.064 0.000 2.398 267 D HA 0.151 4.791 4.640 -0.001 0.000 0.264 267 D C 0.834 177.123 176.300 -0.018 0.000 1.263 267 D CA -0.555 53.477 54.000 0.053 0.000 1.037 267 D CB 0.145 41.024 40.800 0.132 0.000 1.101 267 D HN 0.720 nan 8.370 nan 0.000 0.551 268 E N -1.866 118.250 120.200 -0.140 0.000 2.478 268 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 268 E C 0.419 176.727 176.600 -0.488 0.000 1.046 268 E CA 0.570 56.750 56.400 -0.367 0.000 0.870 268 E CB -0.259 29.115 29.700 -0.542 0.000 0.818 268 E HN 0.451 nan 8.360 nan 0.000 0.527 269 Y N -0.960 119.356 120.300 0.028 0.000 2.507 269 Y HA 0.205 4.755 4.550 -0.001 0.000 0.254 269 Y C 0.622 176.478 175.900 -0.072 0.000 1.171 269 Y CA -0.343 57.760 58.100 0.005 0.000 1.238 269 Y CB 0.653 39.155 38.460 0.070 0.000 1.148 269 Y HN -0.102 nan 8.280 nan 0.000 0.525 270 M N -1.766 117.857 119.600 0.040 0.000 3.000 270 M HA -0.237 4.243 4.480 -0.001 0.000 0.210 270 M C -0.914 175.348 176.300 -0.062 0.000 0.585 270 M CA 0.679 56.015 55.300 0.060 0.000 0.798 270 M CB -2.724 29.984 32.600 0.180 0.000 2.852 270 M HN 0.418 nan 8.290 nan 0.000 0.310 271 H N 1.195 120.204 119.070 -0.101 0.000 2.803 271 H HA 0.407 4.963 4.556 -0.001 0.000 0.330 271 H C 1.112 176.355 175.328 -0.141 0.000 1.057 271 H CA 0.844 56.683 56.048 -0.349 0.000 1.458 271 H CB 0.678 30.243 29.762 -0.328 0.000 1.470 271 H HN 0.407 nan 8.280 nan 0.000 0.560 272 S N 1.763 117.454 115.700 -0.014 0.000 2.612 272 S HA -0.051 4.418 4.470 -0.001 0.000 0.253 272 S C 1.747 176.353 174.600 0.011 0.000 1.346 272 S CA -0.231 57.978 58.200 0.015 0.000 0.976 272 S CB 0.850 64.060 63.200 0.016 0.000 0.949 272 S HN 0.646 nan 8.310 nan 0.000 0.584 273 S N 0.754 116.462 115.700 0.012 0.000 2.440 273 S HA -0.083 4.387 4.470 -0.001 0.000 0.240 273 S C 0.883 175.478 174.600 -0.009 0.000 1.014 273 S CA 0.890 59.092 58.200 0.004 0.000 0.980 273 S CB -0.904 62.302 63.200 0.010 0.000 0.775 273 S HN 0.726 nan 8.310 nan 0.000 0.499 274 N N 0.380 119.077 118.700 -0.005 0.000 2.419 274 N HA 0.166 4.905 4.740 -0.001 0.000 0.277 274 N C 0.711 176.193 175.510 -0.046 0.000 1.006 274 N CA -0.220 52.825 53.050 -0.010 0.000 0.923 274 N CB 1.198 39.703 38.487 0.031 0.000 1.140 274 N HN -0.004 nan 8.380 nan 0.000 0.488 275 R N 2.734 123.178 120.500 -0.093 0.000 2.120 275 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 275 R C 0.268 176.481 176.300 -0.145 0.000 1.123 275 R CA 1.689 57.657 56.100 -0.220 0.000 0.975 275 R CB 0.099 30.262 30.300 -0.229 0.000 0.866 275 R HN 0.582 nan 8.270 nan 0.000 0.446 276 D N -0.575 119.828 120.400 0.005 0.000 2.349 276 D HA 0.112 4.751 4.640 -0.001 0.000 0.214 276 D C -0.160 176.256 176.300 0.193 0.000 1.063 276 D CA 0.321 54.409 54.000 0.146 0.000 0.847 276 D CB 0.469 41.402 40.800 0.222 0.000 0.933 276 D HN 0.265 nan 8.370 nan 0.000 0.513 277 I N 0.980 121.591 120.570 0.069 0.000 2.355 277 I HA 0.239 4.408 4.170 -0.001 0.000 0.288 277 I C -0.455 175.664 176.117 0.002 0.000 0.999 277 I CA -0.697 60.649 61.300 0.076 0.000 1.163 277 I CB 1.035 39.070 38.000 0.058 0.000 1.316 277 I HN -0.342 nan 8.210 nan 0.000 0.454 278 F N 4.352 124.325 119.950 0.039 0.000 2.440 278 F HA 0.779 5.305 4.527 -0.001 0.000 0.328 278 F C 0.529 176.334 175.800 0.009 0.000 1.070 278 F CA -0.461 57.548 58.000 0.015 0.000 1.011 278 F CB 1.676 40.660 39.000 -0.026 0.000 1.226 278 F HN 0.404 nan 8.300 nan 0.000 0.491 279 A N 1.151 124.089 122.820 0.196 0.000 2.475 279 A HA 0.964 5.283 4.320 -0.001 0.000 0.301 279 A C -1.547 176.103 177.584 0.110 0.000 1.059 279 A CA -0.474 51.639 52.037 0.127 0.000 0.710 279 A CB 1.504 20.558 19.000 0.091 0.000 1.288 279 A HN 1.188 nan 8.150 nan 0.000 0.408 280 A N 0.449 123.319 122.820 0.084 0.000 2.566 280 A HA 0.938 5.258 4.320 -0.001 0.000 0.297 280 A C 0.369 177.981 177.584 0.047 0.000 1.059 280 A CA 0.434 52.504 52.037 0.054 0.000 0.691 280 A CB 0.645 19.669 19.000 0.040 0.000 1.282 280 A HN 2.928 nan 8.150 nan 0.000 0.401 281 G N 1.254 110.065 108.800 0.018 0.000 2.527 281 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.227 281 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.227 281 G C 0.111 175.029 174.900 0.029 0.000 1.291 281 G CA 0.618 45.720 45.100 0.003 0.000 0.904 281 G HN 0.870 nan 8.290 nan 0.000 0.577 282 D N 0.733 121.153 120.400 0.033 0.000 2.378 282 D HA 0.064 4.703 4.640 -0.001 0.000 0.222 282 D C 2.627 179.079 176.300 0.254 0.000 0.980 282 D CA 1.678 55.742 54.000 0.106 0.000 0.907 282 D CB -0.155 40.679 40.800 0.057 0.000 0.899 282 D HN 0.664 nan 8.370 nan 0.000 0.527 283 S N -0.894 114.899 115.700 0.156 0.000 2.489 283 S HA 0.217 4.686 4.470 -0.001 0.000 0.228 283 S C 0.947 175.629 174.600 0.137 0.000 0.995 283 S CA 0.017 58.297 58.200 0.132 0.000 0.934 283 S CB 0.222 63.477 63.200 0.092 0.000 0.771 283 S HN 0.151 nan 8.310 nan 0.000 0.522 284 A N 0.840 123.761 122.820 0.167 0.000 2.354 284 A HA 0.881 5.200 4.320 -0.001 0.000 0.321 284 A C 0.112 177.812 177.584 0.195 0.000 1.125 284 A CA -0.502 51.617 52.037 0.138 0.000 0.799 284 A CB 1.066 20.122 19.000 0.094 0.000 1.293 284 A HN 0.695 nan 8.150 nan 0.000 0.452 285 A N 0.224 123.133 122.820 0.149 0.000 2.351 285 A HA 0.570 4.890 4.320 -0.001 0.000 0.257 285 A C 0.421 178.063 177.584 0.097 0.000 1.087 285 A CA 0.235 52.361 52.037 0.149 0.000 0.798 285 A CB -0.046 19.018 19.000 0.107 0.000 1.033 285 A HN 2.090 nan 8.150 nan 0.000 0.488 286 V N -0.159 119.798 119.914 0.071 0.000 2.732 286 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 286 V C 0.340 176.496 176.094 0.103 0.000 1.053 286 V CA -0.845 61.493 62.300 0.064 0.000 0.957 286 V CB 1.392 33.230 31.823 0.025 0.000 1.018 286 V HN 0.909 nan 8.190 nan 0.000 0.452 287 H N 3.385 122.480 119.070 0.041 0.000 2.934 287 H HA 0.235 4.790 4.556 -0.001 0.000 0.273 287 H C -1.585 173.802 175.328 0.099 0.000 1.121 287 H CA -0.143 55.937 56.048 0.054 0.000 1.451 287 H CB 0.480 30.247 29.762 0.009 0.000 1.469 287 H HN 0.841 nan 8.280 nan 0.000 0.476 288 Y N 6.738 126.801 120.300 -0.395 0.000 2.452 288 Y HA 0.047 4.597 4.550 -0.001 0.000 0.348 288 Y C 0.921 176.627 175.900 -0.324 0.000 0.985 288 Y CA -0.681 57.261 58.100 -0.263 0.000 1.214 288 Y CB 0.285 38.635 38.460 -0.183 0.000 1.136 288 Y HN 0.647 nan 8.280 nan 0.000 0.523 289 N N 6.465 124.927 118.700 -0.397 0.000 2.120 289 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 289 N C -0.965 174.331 175.510 -0.357 0.000 1.024 289 N CA 1.451 54.330 53.050 -0.286 0.000 0.852 289 N CB -1.198 37.197 38.487 -0.153 0.000 1.003 289 N HN 0.526 nan 8.380 nan 0.000 0.424 290 P HA -0.058 nan 4.420 nan 0.000 0.219 290 P C 0.907 178.083 177.300 -0.207 0.000 1.146 290 P CA 1.633 64.495 63.100 -0.396 0.000 0.808 290 P CB -0.079 31.315 31.700 -0.510 0.000 0.779 291 T N -7.003 107.452 114.554 -0.165 0.000 3.132 291 T HA 0.191 4.540 4.350 -0.001 0.000 0.274 291 T C 0.542 175.223 174.700 -0.032 0.000 1.011 291 T CA -0.494 61.596 62.100 -0.016 0.000 0.899 291 T CB -1.018 67.911 68.868 0.102 0.000 1.089 291 T HN -0.007 nan 8.240 nan 0.000 0.543 292 N N 1.843 120.479 118.700 -0.106 0.000 2.727 292 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 292 N C -0.334 175.125 175.510 -0.086 0.000 1.048 292 N CA 1.132 54.135 53.050 -0.078 0.000 0.714 292 N CB -0.978 37.533 38.487 0.040 0.000 0.959 292 N HN 0.881 nan 8.380 nan 0.000 0.544 293 S N -1.007 114.571 115.700 -0.203 0.000 2.685 293 S HA 0.493 4.963 4.470 -0.001 0.000 0.282 293 S C -0.598 173.947 174.600 -0.092 0.000 1.159 293 S CA -1.043 57.115 58.200 -0.070 0.000 0.833 293 S CB 1.786 64.989 63.200 0.006 0.000 1.151 293 S HN 0.109 nan 8.310 nan 0.000 0.485 294 N N 0.794 119.497 118.700 0.005 0.000 2.529 294 N HA 0.670 5.410 4.740 -0.001 0.000 0.278 294 N C -0.417 175.097 175.510 0.007 0.000 1.146 294 N CA 0.042 53.109 53.050 0.028 0.000 0.980 294 N CB 1.524 40.045 38.487 0.058 0.000 1.124 294 N HN 0.954 nan 8.380 nan 0.000 0.458 295 A N 1.403 124.223 122.820 0.001 0.000 2.594 295 A HA 0.449 4.768 4.320 -0.001 0.000 0.291 295 A C -1.934 175.674 177.584 0.042 0.000 1.105 295 A CA -0.621 51.388 52.037 -0.047 0.000 0.694 295 A CB 1.193 20.038 19.000 -0.259 0.000 1.291 295 A HN 0.559 nan 8.150 nan 0.000 0.410 296 Y N 0.811 121.048 120.300 -0.105 0.000 2.369 296 Y HA 0.697 5.246 4.550 -0.001 0.000 0.337 296 Y C -0.781 175.067 175.900 -0.087 0.000 0.961 296 Y CA -1.024 57.036 58.100 -0.066 0.000 1.186 296 Y CB 0.840 39.281 38.460 -0.031 0.000 1.139 296 Y HN 0.416 nan 8.280 nan 0.000 0.494 297 I N 9.715 130.003 120.570 -0.471 0.000 2.714 297 I HA 0.261 4.430 4.170 -0.001 0.000 0.276 297 I C -2.472 173.347 176.117 -0.498 0.000 1.196 297 I CA -1.804 59.249 61.300 -0.411 0.000 1.068 297 I CB 1.494 39.347 38.000 -0.245 0.000 1.291 297 I HN 0.452 nan 8.210 nan 0.000 0.530 298 P HA 0.312 nan 4.420 nan 0.000 0.268 298 P C -0.813 176.274 177.300 -0.353 0.000 1.541 298 P CA 0.202 62.983 63.100 -0.532 0.000 1.093 298 P CB 0.433 31.808 31.700 -0.541 0.000 1.551 299 L N 1.689 122.729 121.223 -0.304 0.000 2.393 299 L HA 0.544 4.884 4.340 -0.001 0.000 0.260 299 L C 1.511 178.209 176.870 -0.286 0.000 1.002 299 L CA -1.067 53.605 54.840 -0.280 0.000 0.818 299 L CB 1.942 43.846 42.059 -0.259 0.000 1.369 299 L HN 0.033 nan 8.230 nan 0.000 0.412 300 A N 0.335 122.951 122.820 -0.338 0.000 1.978 300 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 300 A C 2.082 179.401 177.584 -0.442 0.000 1.170 300 A CA 2.311 54.017 52.037 -0.551 0.000 0.636 300 A CB -0.844 17.699 19.000 -0.761 0.000 0.810 300 A HN 0.931 nan 8.150 nan 0.000 0.448 301 T N -1.086 113.286 114.554 -0.304 0.000 2.720 301 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 301 T C 1.637 176.206 174.700 -0.217 0.000 1.037 301 T CA 1.539 63.498 62.100 -0.236 0.000 1.144 301 T CB -0.585 68.178 68.868 -0.175 0.000 0.864 301 T HN 0.456 nan 8.240 nan 0.000 0.444 302 N N 2.086 120.665 118.700 -0.201 0.000 2.216 302 N HA 0.135 4.874 4.740 -0.001 0.000 0.183 302 N C 2.304 177.718 175.510 -0.161 0.000 1.017 302 N CA 1.293 54.245 53.050 -0.162 0.000 0.861 302 N CB -0.725 37.676 38.487 -0.143 0.000 0.986 302 N HN 0.614 nan 8.380 nan 0.000 0.428 303 A N 1.178 123.887 122.820 -0.185 0.000 1.877 303 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 303 A C 2.469 179.964 177.584 -0.149 0.000 1.186 303 A CA 2.092 54.051 52.037 -0.131 0.000 0.620 303 A CB -0.906 18.034 19.000 -0.101 0.000 0.822 303 A HN 0.205 nan 8.150 nan 0.000 0.443 304 V N -2.091 117.681 119.914 -0.237 0.000 2.453 304 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 304 V C 2.234 178.000 176.094 -0.547 0.000 1.048 304 V CA 1.920 64.013 62.300 -0.343 0.000 1.049 304 V CB -0.964 30.684 31.823 -0.292 0.000 0.672 304 V HN 0.492 nan 8.190 nan 0.000 0.457 305 R N 0.109 120.392 120.500 -0.363 0.000 2.066 305 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 305 R C 2.618 178.774 176.300 -0.240 0.000 1.131 305 R CA 1.964 57.877 56.100 -0.312 0.000 0.955 305 R CB -0.471 29.709 30.300 -0.201 0.000 0.851 305 R HN 0.611 nan 8.270 nan 0.000 0.432 306 Q N -0.320 119.381 119.800 -0.165 0.000 2.050 306 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 306 Q C 2.271 178.221 176.000 -0.084 0.000 0.980 306 Q CA 1.500 57.249 55.803 -0.090 0.000 0.840 306 Q CB -0.299 28.412 28.738 -0.046 0.000 0.898 306 Q HN 0.499 nan 8.270 nan 0.000 0.424 307 G N 1.134 109.872 108.800 -0.103 0.000 2.440 307 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 307 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 307 G C 1.395 176.264 174.900 -0.051 0.000 1.154 307 G CA 0.960 46.037 45.100 -0.039 0.000 0.767 307 G HN 0.221 nan 8.290 nan 0.000 0.552 308 R N -0.160 120.178 120.500 -0.270 0.000 2.073 308 R HA 0.058 4.398 4.340 -0.001 0.000 0.234 308 R C 2.600 178.867 176.300 -0.056 0.000 1.134 308 R CA 1.124 57.105 56.100 -0.198 0.000 0.952 308 R CB -0.357 29.642 30.300 -0.502 0.000 0.850 308 R HN 0.402 nan 8.270 nan 0.000 0.433 309 L N -0.007 121.168 121.223 -0.080 0.000 2.131 309 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 309 L C 2.354 179.219 176.870 -0.009 0.000 1.092 309 L CA 0.723 55.552 54.840 -0.019 0.000 0.759 309 L CB -0.271 41.779 42.059 -0.016 0.000 0.903 309 L HN 0.090 nan 8.230 nan 0.000 0.435 310 V N 0.200 120.081 119.914 -0.056 0.000 2.295 310 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 310 V C 2.616 178.545 176.094 -0.274 0.000 1.049 310 V CA 2.094 64.262 62.300 -0.219 0.000 1.024 310 V CB -1.226 30.472 31.823 -0.208 0.000 0.648 310 V HN 0.570 nan 8.190 nan 0.000 0.447 311 G N -0.458 108.285 108.800 -0.095 0.000 2.418 311 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 311 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 311 G C 1.598 176.545 174.900 0.080 0.000 1.158 311 G CA 0.822 45.919 45.100 -0.005 0.000 0.771 311 G HN 0.464 nan 8.290 nan 0.000 0.545 312 L N 0.363 121.623 121.223 0.061 0.000 2.083 312 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 312 L C 1.577 178.524 176.870 0.128 0.000 1.083 312 L CA 0.782 55.675 54.840 0.089 0.000 0.752 312 L CB -0.137 41.964 42.059 0.068 0.000 0.899 312 L HN 0.137 nan 8.230 nan 0.000 0.433 313 N N -0.569 118.187 118.700 0.094 0.000 2.238 313 N HA 0.052 4.792 4.740 -0.001 0.000 0.222 313 N C 1.378 176.963 175.510 0.124 0.000 1.133 313 N CA -0.017 53.120 53.050 0.146 0.000 0.854 313 N CB 0.806 39.433 38.487 0.234 0.000 1.041 313 N HN 0.120 nan 8.380 nan 0.000 0.510 314 L N 1.144 122.331 121.223 -0.060 0.000 2.017 314 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 314 L C 2.093 178.958 176.870 -0.008 0.000 1.073 314 L CA 1.944 56.608 54.840 -0.292 0.000 0.745 314 L CB -0.688 41.053 42.059 -0.529 0.000 0.894 314 L HN 0.248 nan 8.230 nan 0.000 0.432 315 T N -5.122 109.419 114.554 -0.022 0.000 3.000 315 T HA 0.214 4.563 4.350 -0.001 0.000 0.248 315 T C 0.599 175.370 174.700 0.118 0.000 1.034 315 T CA -0.305 61.829 62.100 0.057 0.000 1.060 315 T CB 0.217 69.103 68.868 0.029 0.000 0.983 315 T HN 0.168 nan 8.240 nan 0.000 0.482 316 E N 1.647 121.928 120.200 0.135 0.000 2.293 316 E HA 0.327 4.677 4.350 -0.001 0.000 0.270 316 E C -1.647 174.969 176.600 0.026 0.000 0.879 316 E CA -0.586 55.856 56.400 0.071 0.000 0.756 316 E CB 1.960 31.700 29.700 0.067 0.000 1.208 316 E HN 0.153 nan 8.360 nan 0.000 0.428 317 D N 2.530 122.850 120.400 -0.134 0.000 2.455 317 D HA 0.089 4.728 4.640 -0.001 0.000 0.234 317 D C 0.696 176.816 176.300 -0.300 0.000 1.224 317 D CA 0.277 53.973 54.000 -0.506 0.000 0.999 317 D CB 0.525 40.687 40.800 -1.065 0.000 1.072 317 D HN 0.223 nan 8.370 nan 0.000 0.514 318 K N 0.027 120.425 120.400 -0.003 0.000 2.287 318 K HA 0.163 4.483 4.320 -0.001 0.000 0.199 318 K C 0.144 176.868 176.600 0.206 0.000 1.061 318 K CA 0.287 56.632 56.287 0.096 0.000 0.976 318 K CB 1.150 33.698 32.500 0.081 0.000 0.898 318 K HN 0.054 nan 8.250 nan 0.000 0.492 319 V N 3.054 123.149 119.914 0.301 0.000 2.488 319 V HA 0.187 4.307 4.120 -0.001 0.000 0.293 319 V C -0.805 175.381 176.094 0.155 0.000 1.027 319 V CA -1.044 61.374 62.300 0.198 0.000 0.862 319 V CB 1.583 33.467 31.823 0.102 0.000 1.008 319 V HN 0.110 nan 8.190 nan 0.000 0.428 320 K N 2.174 122.570 120.400 -0.007 0.000 2.295 320 K HA 0.231 4.550 4.320 -0.001 0.000 0.270 320 K C -0.195 176.293 176.600 -0.185 0.000 1.011 320 K CA -0.508 55.597 56.287 -0.304 0.000 0.953 320 K CB 0.777 33.104 32.500 -0.287 0.000 0.956 320 K HN 0.680 nan 8.250 nan 0.000 0.477 321 D N 2.309 122.573 120.400 -0.227 0.000 2.425 321 D HA -0.030 4.609 4.640 -0.001 0.000 0.247 321 D C 0.556 176.781 176.300 -0.126 0.000 1.147 321 D CA 0.397 54.313 54.000 -0.139 0.000 0.879 321 D CB 0.778 41.504 40.800 -0.124 0.000 1.179 321 D HN 0.382 nan 8.370 nan 0.000 0.456 322 M N 2.249 121.801 119.600 -0.080 0.000 2.558 322 M HA 0.187 4.666 4.480 -0.001 0.000 0.255 322 M C 1.256 177.546 176.300 -0.017 0.000 1.113 322 M CA 0.559 55.824 55.300 -0.059 0.000 1.097 322 M CB -0.268 32.304 32.600 -0.047 0.000 1.426 322 M HN 0.631 nan 8.290 nan 0.000 0.488 323 G N 0.569 109.376 108.800 0.011 0.000 2.725 323 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.220 323 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.220 323 G C -0.470 174.453 174.900 0.038 0.000 1.357 323 G CA -0.252 44.911 45.100 0.104 0.000 0.866 323 G HN 0.331 nan 8.290 nan 0.000 0.548 324 T N -1.867 112.711 114.554 0.039 0.000 2.792 324 T HA 0.626 4.975 4.350 -0.001 0.000 0.303 324 T C -0.169 174.518 174.700 -0.021 0.000 1.310 324 T CA 0.175 62.279 62.100 0.006 0.000 1.007 324 T CB 1.858 70.734 68.868 0.013 0.000 1.335 324 T HN 0.672 nan 8.240 nan 0.000 0.504 325 Q N 0.602 120.388 119.800 -0.022 0.000 2.149 325 Q HA 0.443 4.782 4.340 -0.001 0.000 0.221 325 Q C 0.285 176.338 176.000 0.089 0.000 0.807 325 Q CA 0.385 56.148 55.803 -0.067 0.000 1.000 325 Q CB 0.859 29.550 28.738 -0.078 0.000 1.157 325 Q HN 0.715 nan 8.270 nan 0.000 0.487 326 S N -0.046 115.724 115.700 0.117 0.000 3.682 326 S HA -0.174 4.296 4.470 -0.001 0.000 0.354 326 S C -0.412 174.181 174.600 -0.012 0.000 1.034 326 S CA 0.351 58.583 58.200 0.053 0.000 1.084 326 S CB -1.386 61.886 63.200 0.122 0.000 0.903 326 S HN 0.399 nan 8.310 nan 0.000 0.470 327 S N 2.175 117.860 115.700 -0.026 0.000 2.531 327 S HA 0.562 5.032 4.470 -0.001 0.000 0.279 327 S C 0.127 174.700 174.600 -0.045 0.000 1.305 327 S CA 0.241 58.425 58.200 -0.026 0.000 1.058 327 S CB 1.291 64.477 63.200 -0.024 0.000 0.899 327 S HN 1.086 nan 8.310 nan 0.000 0.493 328 S N 1.484 117.179 115.700 -0.007 0.000 2.588 328 S HA 0.923 5.393 4.470 -0.001 0.000 0.269 328 S C -0.499 174.218 174.600 0.196 0.000 1.157 328 S CA -0.617 57.594 58.200 0.018 0.000 0.824 328 S CB 1.709 64.804 63.200 -0.175 0.000 1.126 328 S HN 1.029 nan 8.310 nan 0.000 0.464 329 G N -0.237 108.745 108.800 0.302 0.000 2.559 329 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 329 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 329 G C -2.352 172.689 174.900 0.236 0.000 1.424 329 G CA -0.769 44.516 45.100 0.309 0.000 0.786 329 G HN 0.974 nan 8.290 nan 0.000 0.485 330 L N -0.720 120.572 121.223 0.114 0.000 2.568 330 L HA 0.708 5.047 4.340 -0.001 0.000 0.257 330 L C -0.484 176.413 176.870 0.045 0.000 1.024 330 L CA -0.785 54.066 54.840 0.018 0.000 0.854 330 L CB 2.674 44.639 42.059 -0.157 0.000 1.460 330 L HN 0.594 nan 8.230 nan 0.000 0.409 331 K N 1.838 122.237 120.400 -0.000 0.000 2.545 331 K HA 0.761 5.080 4.320 -0.001 0.000 0.252 331 K C -1.994 174.572 176.600 -0.057 0.000 0.948 331 K CA -0.388 55.895 56.287 -0.006 0.000 0.827 331 K CB 1.129 33.606 32.500 -0.039 0.000 1.128 331 K HN 0.593 nan 8.250 nan 0.000 0.429 332 L N 4.840 126.050 121.223 -0.022 0.000 2.381 332 L HA 0.401 4.740 4.340 -0.001 0.000 0.274 332 L C -0.538 176.250 176.870 -0.137 0.000 0.988 332 L CA -0.977 53.734 54.840 -0.215 0.000 0.824 332 L CB 1.296 43.196 42.059 -0.266 0.000 1.263 332 L HN 0.737 nan 8.230 nan 0.000 0.410 333 Y N 2.426 122.660 120.300 -0.111 0.000 3.491 333 Y HA -0.297 4.252 4.550 -0.002 0.000 0.215 333 Y C 1.546 177.411 175.900 -0.058 0.000 1.219 333 Y CA 0.729 58.752 58.100 -0.129 0.000 1.485 333 Y CB -1.556 36.804 38.460 -0.167 0.000 1.450 333 Y HN 1.024 nan 8.280 nan 0.000 0.603 334 G N -0.264 108.551 108.800 0.025 0.000 2.205 334 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.261 334 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.261 334 G C 0.284 175.157 174.900 -0.045 0.000 0.980 334 G CA 0.293 45.391 45.100 -0.003 0.000 0.632 334 G HN 0.616 nan 8.290 nan 0.000 0.533 335 R N 0.986 121.454 120.500 -0.053 0.000 2.312 335 R HA 0.549 4.889 4.340 -0.001 0.000 0.311 335 R C -0.283 175.858 176.300 -0.265 0.000 1.004 335 R CA -0.080 55.903 56.100 -0.195 0.000 0.902 335 R CB 0.585 30.720 30.300 -0.276 0.000 1.073 335 R HN 0.078 nan 8.270 nan 0.000 0.457 336 T N 4.386 118.760 114.554 -0.299 0.000 2.856 336 T HA 0.264 4.613 4.350 -0.001 0.000 0.292 336 T C -1.203 173.263 174.700 -0.390 0.000 0.980 336 T CA 0.278 62.246 62.100 -0.220 0.000 1.091 336 T CB 0.313 69.090 68.868 -0.152 0.000 0.936 336 T HN 0.386 nan 8.240 nan 0.000 0.503 337 Y N 2.015 122.232 120.300 -0.139 0.000 2.329 337 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 337 Y C 0.012 175.920 175.900 0.013 0.000 0.992 337 Y CA -1.091 56.861 58.100 -0.246 0.000 1.151 337 Y CB 1.335 39.412 38.460 -0.639 0.000 1.150 337 Y HN 0.472 nan 8.280 nan 0.000 0.450 338 V N -0.464 119.598 119.914 0.247 0.000 3.001 338 V HA 0.951 5.070 4.120 -0.001 0.000 0.314 338 V C -0.552 175.714 176.094 0.286 0.000 1.099 338 V CA -0.774 61.699 62.300 0.288 0.000 0.989 338 V CB 1.950 33.862 31.823 0.147 0.000 1.040 338 V HN 0.617 nan 8.190 nan 0.000 0.434 339 S N 0.757 116.546 115.700 0.148 0.000 2.579 339 S HA 0.817 5.286 4.470 -0.001 0.000 0.272 339 S C -0.840 173.761 174.600 0.002 0.000 1.141 339 S CA 0.165 58.367 58.200 0.003 0.000 0.843 339 S CB 2.206 65.251 63.200 -0.259 0.000 1.122 339 S HN 1.577 nan 8.310 nan 0.000 0.468 340 T N 1.489 116.041 114.554 -0.004 0.000 2.883 340 T HA 0.693 5.042 4.350 -0.001 0.000 0.301 340 T C 0.501 175.202 174.700 0.001 0.000 1.158 340 T CA 1.000 63.100 62.100 -0.000 0.000 1.007 340 T CB 0.620 69.490 68.868 0.004 0.000 1.186 340 T HN 2.132 nan 8.240 nan 0.000 0.499 341 G N 2.983 111.788 108.800 0.008 0.000 2.578 341 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.275 341 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.275 341 G C -0.290 174.660 174.900 0.083 0.000 1.271 341 G CA -0.051 45.051 45.100 0.003 0.000 0.941 341 G HN 0.851 nan 8.290 nan 0.000 0.564 342 I N 2.424 123.032 120.570 0.064 0.000 2.581 342 I HA 0.307 4.477 4.170 -0.001 0.000 0.288 342 I C 0.641 176.771 176.117 0.022 0.000 1.047 342 I CA -0.116 61.232 61.300 0.079 0.000 1.374 342 I CB 0.979 39.018 38.000 0.065 0.000 1.423 342 I HN 0.886 nan 8.210 nan 0.000 0.549 343 N N 1.353 120.051 118.700 -0.005 0.000 2.545 343 N HA 0.294 5.033 4.740 -0.001 0.000 0.289 343 N C 0.476 175.970 175.510 -0.026 0.000 1.279 343 N CA -0.492 52.545 53.050 -0.022 0.000 0.824 343 N CB 0.457 38.905 38.487 -0.065 0.000 1.395 343 N HN 0.530 nan 8.380 nan 0.000 0.526 344 T N -3.992 110.549 114.554 -0.022 0.000 2.951 344 T HA 0.024 4.373 4.350 -0.001 0.000 0.268 344 T C 1.686 176.360 174.700 -0.042 0.000 1.073 344 T CA 0.839 62.924 62.100 -0.026 0.000 1.134 344 T CB -0.678 68.181 68.868 -0.014 0.000 0.884 344 T HN 0.624 nan 8.240 nan 0.000 0.479 345 A N 2.001 124.773 122.820 -0.080 0.000 1.877 345 A HA 0.168 4.488 4.320 -0.001 0.000 0.216 345 A C 2.379 179.935 177.584 -0.046 0.000 1.186 345 A CA 1.249 53.230 52.037 -0.094 0.000 0.620 345 A CB -0.902 17.967 19.000 -0.217 0.000 0.822 345 A HN 0.525 nan 8.150 nan 0.000 0.443 346 L N -0.848 120.337 121.223 -0.062 0.000 2.201 346 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 346 L C 2.980 179.842 176.870 -0.014 0.000 1.105 346 L CA 0.784 55.598 54.840 -0.042 0.000 0.775 346 L CB -0.474 41.551 42.059 -0.056 0.000 0.913 346 L HN 0.446 nan 8.230 nan 0.000 0.440 347 A N 0.062 122.875 122.820 -0.011 0.000 1.897 347 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 347 A C 2.426 180.009 177.584 -0.002 0.000 1.181 347 A CA 1.516 53.551 52.037 -0.004 0.000 0.620 347 A CB -0.326 18.666 19.000 -0.013 0.000 0.821 347 A HN 0.273 nan 8.150 nan 0.000 0.443 348 K N -0.216 120.183 120.400 -0.001 0.000 2.057 348 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 348 K C 2.088 178.699 176.600 0.018 0.000 1.050 348 K CA 1.135 57.428 56.287 0.010 0.000 0.935 348 K CB -0.282 32.229 32.500 0.019 0.000 0.715 348 K HN 0.360 nan 8.250 nan 0.000 0.439 349 A N 1.259 124.092 122.820 0.022 0.000 2.015 349 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 349 A C 1.330 178.922 177.584 0.012 0.000 1.163 349 A CA 1.304 53.356 52.037 0.024 0.000 0.646 349 A CB -0.232 18.785 19.000 0.028 0.000 0.806 349 A HN 0.412 nan 8.150 nan 0.000 0.448 350 N N 0.309 119.013 118.700 0.007 0.000 2.214 350 N HA 0.010 4.750 4.740 -0.001 0.000 0.214 350 N C -0.718 174.796 175.510 0.007 0.000 1.132 350 N CA -0.038 53.016 53.050 0.006 0.000 0.856 350 N CB 0.125 38.616 38.487 0.006 0.000 1.020 350 N HN 0.360 nan 8.380 nan 0.000 0.509 351 N N 1.225 119.928 118.700 0.006 0.000 2.716 351 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 351 N C -0.693 174.817 175.510 0.001 0.000 1.033 351 N CA 0.750 53.802 53.050 0.004 0.000 0.727 351 N CB -1.365 37.125 38.487 0.005 0.000 0.950 351 N HN 0.418 nan 8.380 nan 0.000 0.541 352 L N 0.352 121.575 121.223 -0.001 0.000 2.312 352 L HA 0.300 4.639 4.340 -0.001 0.000 0.281 352 L C 0.891 177.751 176.870 -0.016 0.000 1.070 352 L CA -0.399 54.438 54.840 -0.005 0.000 0.805 352 L CB 1.163 43.221 42.059 -0.001 0.000 1.174 352 L HN -0.153 nan 8.230 nan 0.000 0.434 353 K N 3.699 124.085 120.400 -0.023 0.000 2.264 353 K HA 0.480 4.799 4.320 -0.001 0.000 0.277 353 K C -0.632 175.931 176.600 -0.061 0.000 1.067 353 K CA -0.364 55.901 56.287 -0.036 0.000 0.900 353 K CB 1.624 34.107 32.500 -0.029 0.000 1.124 353 K HN 0.469 nan 8.250 nan 0.000 0.469 354 V N -0.965 118.897 119.914 -0.087 0.000 3.074 354 V HA 0.602 4.721 4.120 -0.001 0.000 0.314 354 V C -0.327 175.633 176.094 -0.224 0.000 1.117 354 V CA -0.818 61.392 62.300 -0.149 0.000 1.014 354 V CB 2.093 33.846 31.823 -0.117 0.000 1.057 354 V HN 0.533 nan 8.190 nan 0.000 0.438 355 S N 1.039 116.474 115.700 -0.440 0.000 2.638 355 S HA 0.740 5.209 4.470 -0.001 0.000 0.298 355 S C -0.665 173.660 174.600 -0.458 0.000 1.111 355 S CA -0.561 57.312 58.200 -0.545 0.000 1.027 355 S CB 1.410 64.001 63.200 -1.014 0.000 1.064 355 S HN 0.982 nan 8.310 nan 0.000 0.525 356 E N 0.735 120.831 120.200 -0.174 0.000 2.352 356 E HA 0.538 4.887 4.350 -0.001 0.000 0.280 356 E C -2.028 174.641 176.600 0.116 0.000 0.930 356 E CA -0.536 55.877 56.400 0.022 0.000 0.765 356 E CB 1.984 31.700 29.700 0.026 0.000 1.219 356 E HN 0.375 nan 8.360 nan 0.000 0.434 357 V N 5.481 125.507 119.914 0.186 0.000 2.581 357 V HA 0.614 4.733 4.120 -0.001 0.000 0.303 357 V C -0.830 175.333 176.094 0.115 0.000 1.041 357 V CA -0.526 61.857 62.300 0.140 0.000 0.907 357 V CB 1.540 33.451 31.823 0.146 0.000 0.994 357 V HN 0.630 nan 8.190 nan 0.000 0.442 358 I N 7.330 127.947 120.570 0.078 0.000 2.447 358 I HA 0.560 4.729 4.170 -0.001 0.000 0.287 358 I C -0.544 175.590 176.117 0.028 0.000 1.023 358 I CA -0.475 60.860 61.300 0.059 0.000 1.083 358 I CB 1.695 39.711 38.000 0.027 0.000 1.245 358 I HN 0.632 nan 8.210 nan 0.000 0.434 359 I N 2.978 123.565 120.570 0.028 0.000 2.969 359 I HA 0.997 5.167 4.170 -0.001 0.000 0.307 359 I C -0.935 175.181 176.117 -0.002 0.000 1.149 359 I CA -0.775 60.532 61.300 0.012 0.000 1.008 359 I CB 2.388 40.404 38.000 0.027 0.000 1.232 359 I HN 0.495 nan 8.210 nan 0.000 0.435 360 A N 2.156 124.968 122.820 -0.014 0.000 2.393 360 A HA 0.824 5.143 4.320 -0.001 0.000 0.306 360 A C -1.636 175.943 177.584 -0.009 0.000 1.050 360 A CA -0.283 51.740 52.037 -0.023 0.000 0.724 360 A CB 1.496 20.465 19.000 -0.051 0.000 1.248 360 A HN 0.811 nan 8.150 nan 0.000 0.424 361 D N 0.644 121.040 120.400 -0.006 0.000 2.736 361 D HA 0.279 4.918 4.640 -0.001 0.000 0.223 361 D C -1.051 175.238 176.300 -0.018 0.000 1.231 361 D CA -0.413 53.587 54.000 0.000 0.000 0.818 361 D CB 1.307 42.129 40.800 0.036 0.000 1.587 361 D HN 0.377 nan 8.370 nan 0.000 0.463 362 N N 1.391 120.070 118.700 -0.035 0.000 2.458 362 N HA 0.001 4.740 4.740 -0.001 0.000 0.258 362 N C 0.762 176.225 175.510 -0.078 0.000 1.219 362 N CA 0.145 53.154 53.050 -0.067 0.000 0.902 362 N CB 0.355 38.771 38.487 -0.118 0.000 1.076 362 N HN 0.520 nan 8.380 nan 0.000 0.455 363 Y N 1.705 121.885 120.300 -0.199 0.000 2.373 363 Y HA 0.018 4.569 4.550 0.002 0.000 0.293 363 Y C 0.698 176.587 175.900 -0.019 0.000 1.129 363 Y CA 0.392 58.333 58.100 -0.265 0.000 1.226 363 Y CB 0.150 38.264 38.460 -0.576 0.000 1.000 363 Y HN 0.501 nan 8.280 nan 0.000 0.549 364 R N -0.541 119.495 120.500 -0.774 0.000 2.817 364 R HA 0.578 4.918 4.340 -0.001 0.000 0.268 364 R C -3.355 172.655 176.300 -0.482 0.000 1.027 364 R CA -2.366 53.395 56.100 -0.565 0.000 0.928 364 R CB 0.920 30.759 30.300 -0.768 0.000 1.228 364 R HN -0.227 nan 8.270 nan 0.000 0.469 365 P HA 0.045 nan 4.420 nan 0.000 0.267 365 P C -0.321 176.624 177.300 -0.591 0.000 1.200 365 P CA 0.005 62.753 63.100 -0.586 0.000 0.772 365 P CB 0.638 31.701 31.700 -1.061 0.000 0.855 366 E N 1.232 121.224 120.200 -0.346 0.000 2.265 366 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 366 E C 1.278 177.803 176.600 -0.125 0.000 0.996 366 E CA 1.143 57.430 56.400 -0.189 0.000 0.832 366 E CB -0.836 28.822 29.700 -0.071 0.000 0.756 366 E HN 0.604 nan 8.360 nan 0.000 0.491 367 F N -0.753 119.175 119.950 -0.036 0.000 2.604 367 F HA 0.101 4.631 4.527 0.004 0.000 0.298 367 F C 0.693 176.470 175.800 -0.039 0.000 1.131 367 F CA 0.009 57.992 58.000 -0.029 0.000 1.457 367 F CB -0.502 38.487 39.000 -0.019 0.000 1.095 367 F HN -0.164 nan 8.300 nan 0.000 0.574 368 M N 1.229 120.689 119.600 -0.234 0.000 2.226 368 M HA 0.089 4.568 4.480 -0.001 0.000 0.324 368 M C 1.469 177.742 176.300 -0.044 0.000 1.112 368 M CA -0.212 55.015 55.300 -0.122 0.000 1.176 368 M CB 0.749 33.180 32.600 -0.281 0.000 1.430 368 M HN 0.247 nan 8.290 nan 0.000 0.462 369 L N 0.532 121.747 121.223 -0.014 0.000 2.291 369 L HA -0.091 4.248 4.340 -0.001 0.000 0.214 369 L C 0.806 177.667 176.870 -0.015 0.000 1.120 369 L CA 0.583 55.422 54.840 -0.002 0.000 0.799 369 L CB -0.321 41.744 42.059 0.009 0.000 0.925 369 L HN 0.844 nan 8.230 nan 0.000 0.446 370 S N -2.689 112.990 115.700 -0.035 0.000 2.556 370 S HA 0.650 5.119 4.470 -0.001 0.000 0.271 370 S C -0.582 173.973 174.600 -0.076 0.000 1.135 370 S CA -0.661 57.524 58.200 -0.026 0.000 0.858 370 S CB 2.887 66.100 63.200 0.021 0.000 1.114 370 S HN -0.055 nan 8.310 nan 0.000 0.468 371 T N 0.213 114.728 114.554 -0.065 0.000 2.792 371 T HA 0.598 4.948 4.350 -0.001 0.000 0.303 371 T C -2.452 172.272 174.700 0.039 0.000 1.310 371 T CA -0.542 61.482 62.100 -0.127 0.000 1.007 371 T CB 1.739 70.435 68.868 -0.288 0.000 1.335 371 T HN 0.754 nan 8.240 nan 0.000 0.504 372 D N 1.570 122.066 120.400 0.160 0.000 2.857 372 D HA 0.260 4.899 4.640 -0.001 0.000 0.227 372 D C -0.962 175.405 176.300 0.112 0.000 1.192 372 D CA -0.527 53.565 54.000 0.153 0.000 0.857 372 D CB 2.434 43.344 40.800 0.183 0.000 1.645 372 D HN 0.600 nan 8.370 nan 0.000 0.482 373 E N 0.709 120.924 120.200 0.024 0.000 2.384 373 E HA 0.235 4.585 4.350 -0.001 0.000 0.266 373 E C -0.855 175.724 176.600 -0.034 0.000 1.012 373 E CA -0.236 56.156 56.400 -0.013 0.000 0.901 373 E CB 0.928 30.608 29.700 -0.032 0.000 0.967 373 E HN 0.076 nan 8.360 nan 0.000 0.435 374 V N 5.777 125.655 119.914 -0.060 0.000 2.384 374 V HA 0.219 4.339 4.120 -0.001 0.000 0.287 374 V C -0.374 175.695 176.094 -0.041 0.000 1.020 374 V CA -0.839 61.409 62.300 -0.088 0.000 0.850 374 V CB 1.213 32.913 31.823 -0.205 0.000 0.987 374 V HN 0.537 nan 8.190 nan 0.000 0.436 375 L N 6.739 127.946 121.223 -0.028 0.000 2.292 375 L HA 0.684 5.024 4.340 -0.001 0.000 0.284 375 L C -0.308 176.636 176.870 0.123 0.000 1.065 375 L CA 0.373 55.180 54.840 -0.056 0.000 0.806 375 L CB 0.928 42.837 42.059 -0.249 0.000 1.175 375 L HN 0.660 nan 8.230 nan 0.000 0.431 376 M N 4.187 123.864 119.600 0.128 0.000 2.446 376 M HA 0.516 4.996 4.480 -0.001 0.000 0.294 376 M C -0.782 175.677 176.300 0.265 0.000 1.158 376 M CA -0.548 54.908 55.300 0.260 0.000 0.899 376 M CB 2.424 35.136 32.600 0.188 0.000 1.687 376 M HN 0.663 nan 8.290 nan 0.000 0.455 377 S N 2.384 118.296 115.700 0.354 0.000 2.536 377 S HA 0.882 5.351 4.470 -0.001 0.000 0.287 377 S C -1.314 173.411 174.600 0.208 0.000 1.101 377 S CA -0.870 57.498 58.200 0.279 0.000 0.950 377 S CB 2.453 65.875 63.200 0.369 0.000 1.056 377 S HN 0.656 nan 8.310 nan 0.000 0.481 378 L N 2.466 123.797 121.223 0.181 0.000 2.409 378 L HA 0.744 5.083 4.340 -0.001 0.000 0.272 378 L C -1.497 175.504 176.870 0.218 0.000 0.980 378 L CA -0.488 54.456 54.840 0.174 0.000 0.826 378 L CB 2.025 44.173 42.059 0.148 0.000 1.268 378 L HN 0.705 nan 8.230 nan 0.000 0.407 379 V N 5.737 125.757 119.914 0.177 0.000 2.417 379 V HA 0.611 4.730 4.120 -0.001 0.000 0.291 379 V C -0.955 175.239 176.094 0.168 0.000 1.024 379 V CA -0.481 61.887 62.300 0.113 0.000 0.861 379 V CB 1.274 33.124 31.823 0.045 0.000 0.985 379 V HN 0.743 nan 8.190 nan 0.000 0.436 380 Y N 0.831 121.136 120.300 0.009 0.000 2.625 380 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 380 Y C -0.695 175.206 175.900 0.001 0.000 1.123 380 Y CA -1.609 56.492 58.100 0.001 0.000 1.046 380 Y CB 1.230 39.691 38.460 0.001 0.000 1.299 380 Y HN 0.549 nan 8.280 nan 0.000 0.464 381 D N 2.960 123.420 120.400 0.101 0.000 2.343 381 D HA 0.192 4.832 4.640 -0.001 0.000 0.255 381 D C -1.834 174.510 176.300 0.074 0.000 1.187 381 D CA -1.766 52.249 54.000 0.024 0.000 0.875 381 D CB 1.786 42.614 40.800 0.047 0.000 1.136 381 D HN 0.395 nan 8.370 nan 0.000 0.469 382 P HA -0.138 nan 4.420 nan 0.000 0.218 382 P C 0.984 178.334 177.300 0.082 0.000 1.148 382 P CA 1.193 64.308 63.100 0.024 0.000 0.822 382 P CB 0.422 32.099 31.700 -0.039 0.000 0.784 383 K N -0.414 120.018 120.400 0.053 0.000 2.121 383 K HA -0.008 4.312 4.320 -0.001 0.000 0.203 383 K C 1.884 178.516 176.600 0.052 0.000 1.041 383 K CA 1.873 58.187 56.287 0.045 0.000 0.969 383 K CB -1.319 31.196 32.500 0.025 0.000 0.799 383 K HN 0.116 nan 8.250 nan 0.000 0.456 384 T N -1.495 113.091 114.554 0.054 0.000 3.088 384 T HA 0.116 4.465 4.350 -0.001 0.000 0.259 384 T C 0.443 175.177 174.700 0.057 0.000 1.122 384 T CA 0.293 62.420 62.100 0.045 0.000 1.095 384 T CB -0.278 68.611 68.868 0.034 0.000 0.930 384 T HN 0.369 nan 8.240 nan 0.000 0.508 385 R N -0.539 120.026 120.500 0.108 0.000 4.000 385 R HA -0.119 4.220 4.340 -0.001 0.000 0.362 385 R C -0.413 175.940 176.300 0.089 0.000 1.183 385 R CA 0.481 56.656 56.100 0.124 0.000 1.011 385 R CB -2.799 27.511 30.300 0.016 0.000 1.501 385 R HN 0.410 nan 8.270 nan 0.000 0.553 386 V N 2.244 122.210 119.914 0.087 0.000 2.715 386 V HA 0.123 4.242 4.120 -0.001 0.000 0.299 386 V C 1.299 177.448 176.094 0.091 0.000 1.054 386 V CA 0.063 62.397 62.300 0.055 0.000 1.077 386 V CB 1.017 32.858 31.823 0.030 0.000 0.972 386 V HN 0.111 nan 8.190 nan 0.000 0.484 387 I N 5.253 125.858 120.570 0.058 0.000 2.556 387 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 387 I C 0.850 176.989 176.117 0.038 0.000 1.114 387 I CA 0.370 61.714 61.300 0.073 0.000 1.418 387 I CB 0.592 38.613 38.000 0.035 0.000 1.394 387 I HN 0.560 nan 8.210 nan 0.000 0.552 388 L N 5.425 126.675 121.223 0.046 0.000 2.749 388 L HA 0.471 4.810 4.340 -0.001 0.000 0.242 388 L C 0.803 177.666 176.870 -0.013 0.000 1.103 388 L CA -0.075 54.762 54.840 -0.005 0.000 0.906 388 L CB 0.370 42.428 42.059 -0.001 0.000 1.228 388 L HN 0.796 nan 8.230 nan 0.000 0.517 389 G N -0.964 107.850 108.800 0.024 0.000 2.466 389 G HA2 0.534 4.493 3.960 -0.001 0.000 0.291 389 G HA3 0.534 4.493 3.960 -0.001 0.000 0.291 389 G C -1.595 173.337 174.900 0.053 0.000 1.460 389 G CA 0.047 45.161 45.100 0.023 0.000 0.791 389 G HN 0.033 nan 8.290 nan 0.000 0.505 390 G N -1.682 107.148 108.800 0.049 0.000 2.623 390 G HA2 0.996 4.956 3.960 -0.001 0.000 0.290 390 G HA3 0.996 4.956 3.960 -0.001 0.000 0.290 390 G C -1.158 173.784 174.900 0.069 0.000 1.437 390 G CA 0.351 45.500 45.100 0.082 0.000 0.798 390 G HN 2.065 nan 8.290 nan 0.000 0.488 391 A N -0.633 122.256 122.820 0.115 0.000 2.574 391 A HA 0.858 5.178 4.320 -0.001 0.000 0.297 391 A C -1.786 175.911 177.584 0.189 0.000 1.062 391 A CA -0.499 51.580 52.037 0.071 0.000 0.686 391 A CB 1.662 20.586 19.000 -0.127 0.000 1.285 391 A HN 1.076 nan 8.150 nan 0.000 0.403 392 L N 0.539 121.860 121.223 0.163 0.000 2.409 392 L HA 0.862 5.202 4.340 -0.001 0.000 0.262 392 L C 0.090 177.077 176.870 0.195 0.000 0.992 392 L CA -0.341 54.647 54.840 0.246 0.000 0.817 392 L CB 2.331 44.496 42.059 0.176 0.000 1.350 392 L HN 0.700 nan 8.230 nan 0.000 0.411 393 S N 0.797 116.641 115.700 0.240 0.000 2.548 393 S HA 0.887 5.356 4.470 -0.001 0.000 0.276 393 S C -1.353 173.187 174.600 -0.100 0.000 1.129 393 S CA -0.311 57.882 58.200 -0.012 0.000 0.931 393 S CB 1.512 64.740 63.200 0.047 0.000 1.068 393 S HN 0.675 nan 8.310 nan 0.000 0.480 394 S N 3.535 119.117 115.700 -0.198 0.000 2.567 394 S HA 0.387 4.857 4.470 -0.001 0.000 0.270 394 S C 0.539 175.035 174.600 -0.173 0.000 1.152 394 S CA -0.599 57.506 58.200 -0.158 0.000 0.835 394 S CB 1.138 64.260 63.200 -0.130 0.000 1.115 394 S HN 0.689 nan 8.310 nan 0.000 0.459 395 M N 1.714 121.248 119.600 -0.111 0.000 2.296 395 M HA 0.006 4.485 4.480 -0.001 0.000 0.265 395 M C 0.806 177.057 176.300 -0.082 0.000 1.064 395 M CA 1.198 56.448 55.300 -0.082 0.000 1.109 395 M CB -1.778 30.803 32.600 -0.030 0.000 1.396 395 M HN 0.782 nan 8.290 nan 0.000 0.430 396 H N 1.471 120.416 119.070 -0.209 0.000 2.764 396 H HA 0.074 4.630 4.556 0.001 0.000 0.341 396 H C -0.383 174.786 175.328 -0.264 0.000 1.072 396 H CA -0.122 55.735 56.048 -0.319 0.000 1.444 396 H CB 0.458 29.771 29.762 -0.748 0.000 1.458 396 H HN -0.053 nan 8.280 nan 0.000 0.572 397 D N 4.512 124.483 120.400 -0.715 0.000 2.398 397 D HA -0.033 4.606 4.640 -0.001 0.000 0.250 397 D C 0.626 176.753 176.300 -0.288 0.000 1.287 397 D CA -0.017 53.734 54.000 -0.415 0.000 0.992 397 D CB -0.182 40.415 40.800 -0.339 0.000 1.071 397 D HN 0.440 nan 8.370 nan 0.000 0.514 398 V N 1.609 121.466 119.914 -0.095 0.000 3.421 398 V HA 0.045 4.164 4.120 -0.001 0.000 0.316 398 V C 1.867 177.997 176.094 0.061 0.000 1.347 398 V CA 0.464 62.798 62.300 0.057 0.000 1.183 398 V CB -0.652 31.201 31.823 0.050 0.000 1.092 398 V HN 0.431 nan 8.190 nan 0.000 0.433 399 S N 0.978 116.682 115.700 0.006 0.000 2.383 399 S HA -0.330 4.140 4.470 -0.001 0.000 0.229 399 S C 1.823 176.446 174.600 0.037 0.000 1.030 399 S CA 1.874 60.087 58.200 0.023 0.000 1.002 399 S CB -0.660 62.539 63.200 -0.000 0.000 0.829 399 S HN 0.701 nan 8.310 nan 0.000 0.467 400 Q N 0.969 120.789 119.800 0.033 0.000 2.291 400 Q HA 0.052 4.392 4.340 -0.001 0.000 0.205 400 Q C 2.302 178.329 176.000 0.045 0.000 0.970 400 Q CA 1.219 57.039 55.803 0.027 0.000 0.876 400 Q CB -0.313 28.433 28.738 0.013 0.000 0.935 400 Q HN 0.599 nan 8.270 nan 0.000 0.455 401 S N 0.674 116.427 115.700 0.088 0.000 2.399 401 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 401 S C 1.986 176.633 174.600 0.079 0.000 1.022 401 S CA 0.964 59.227 58.200 0.105 0.000 0.983 401 S CB -0.165 63.162 63.200 0.211 0.000 0.803 401 S HN 0.534 nan 8.310 nan 0.000 0.480 402 A N 1.955 124.819 122.820 0.073 0.000 2.015 402 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 402 A C 1.790 179.392 177.584 0.029 0.000 1.163 402 A CA 1.366 53.437 52.037 0.056 0.000 0.646 402 A CB -0.642 18.394 19.000 0.061 0.000 0.806 402 A HN 0.642 nan 8.150 nan 0.000 0.448 403 N N -0.253 118.459 118.700 0.021 0.000 2.270 403 N HA -0.070 4.670 4.740 -0.001 0.000 0.181 403 N C 1.453 176.962 175.510 -0.000 0.000 1.016 403 N CA 1.048 54.100 53.050 0.003 0.000 0.870 403 N CB -0.128 38.356 38.487 -0.005 0.000 0.979 403 N HN 0.267 nan 8.380 nan 0.000 0.431 404 V N 1.588 121.506 119.914 0.007 0.000 2.295 404 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 404 V C 2.147 178.242 176.094 0.002 0.000 1.049 404 V CA 1.410 63.710 62.300 -0.000 0.000 1.024 404 V CB -0.501 31.321 31.823 -0.003 0.000 0.648 404 V HN 0.316 nan 8.190 nan 0.000 0.447 405 L N -0.167 121.064 121.223 0.014 0.000 2.141 405 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 405 L C 2.710 179.579 176.870 -0.001 0.000 1.094 405 L CA 1.582 56.431 54.840 0.014 0.000 0.763 405 L CB -0.608 41.471 42.059 0.033 0.000 0.908 405 L HN 0.395 nan 8.230 nan 0.000 0.437 406 S N -0.171 115.526 115.700 -0.005 0.000 2.370 406 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 406 S C 1.955 176.539 174.600 -0.026 0.000 1.033 406 S CA 1.409 59.597 58.200 -0.021 0.000 1.011 406 S CB -0.111 63.076 63.200 -0.022 0.000 0.852 406 S HN 0.197 nan 8.310 nan 0.000 0.457 407 V N 1.039 120.941 119.914 -0.020 0.000 2.427 407 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 407 V C 2.656 178.737 176.094 -0.020 0.000 1.051 407 V CA 1.665 63.952 62.300 -0.022 0.000 1.048 407 V CB -1.078 30.734 31.823 -0.019 0.000 0.666 407 V HN 0.664 nan 8.190 nan 0.000 0.456 408 C N 0.014 119.304 119.300 -0.016 0.000 2.413 408 C HA -0.174 4.286 4.460 -0.001 0.000 0.276 408 C C 2.587 177.564 174.990 -0.021 0.000 1.236 408 C CA 1.168 60.177 59.018 -0.015 0.000 1.735 408 C CB -0.935 26.800 27.740 -0.009 0.000 2.031 408 C HN 0.524 nan 8.230 nan 0.000 0.474 409 I N 0.358 120.911 120.570 -0.027 0.000 2.226 409 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 409 I C 2.699 178.786 176.117 -0.049 0.000 1.100 409 I CA 1.549 62.823 61.300 -0.044 0.000 1.374 409 I CB -0.556 37.405 38.000 -0.064 0.000 1.057 409 I HN 0.341 nan 8.210 nan 0.000 0.413 410 Q N 1.261 121.035 119.800 -0.044 0.000 2.096 410 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 410 Q C 1.558 177.540 176.000 -0.029 0.000 0.982 410 Q CA 1.720 57.499 55.803 -0.039 0.000 0.850 410 Q CB -0.121 28.597 28.738 -0.034 0.000 0.901 410 Q HN 0.419 nan 8.270 nan 0.000 0.422 411 N N 0.186 118.871 118.700 -0.025 0.000 2.322 411 N HA 0.023 4.762 4.740 -0.001 0.000 0.194 411 N C -0.662 174.838 175.510 -0.017 0.000 1.126 411 N CA 0.239 53.278 53.050 -0.019 0.000 0.845 411 N CB 0.458 38.935 38.487 -0.016 0.000 0.976 411 N HN 0.227 nan 8.380 nan 0.000 0.475 412 K N 0.613 121.001 120.400 -0.020 0.000 3.035 412 K HA -0.144 4.175 4.320 -0.001 0.000 0.262 412 K C -0.589 176.005 176.600 -0.010 0.000 1.024 412 K CA 0.393 56.670 56.287 -0.016 0.000 0.748 412 K CB -1.760 30.733 32.500 -0.012 0.000 1.247 412 K HN 0.289 nan 8.250 nan 0.000 0.482 413 N N 1.559 120.252 118.700 -0.012 0.000 2.453 413 N HA 0.073 4.812 4.740 -0.001 0.000 0.253 413 N C 0.791 176.294 175.510 -0.012 0.000 1.252 413 N CA 0.471 53.514 53.050 -0.012 0.000 0.917 413 N CB 0.722 39.200 38.487 -0.014 0.000 1.117 413 N HN 0.359 nan 8.380 nan 0.000 0.442 414 T N -2.679 111.864 114.554 -0.019 0.000 2.897 414 T HA 0.371 4.720 4.350 -0.001 0.000 0.278 414 T C 1.859 176.524 174.700 -0.060 0.000 0.981 414 T CA -0.874 61.209 62.100 -0.029 0.000 0.973 414 T CB 0.481 69.330 68.868 -0.031 0.000 1.092 414 T HN 0.488 nan 8.240 nan 0.000 0.543 415 I N -1.302 119.201 120.570 -0.112 0.000 2.454 415 I HA -0.106 4.063 4.170 -0.001 0.000 0.254 415 I C 1.266 177.301 176.117 -0.136 0.000 1.156 415 I CA 1.445 62.641 61.300 -0.174 0.000 1.433 415 I CB -0.572 37.207 38.000 -0.368 0.000 1.082 415 I HN 0.500 nan 8.210 nan 0.000 0.432 416 D N 1.782 122.118 120.400 -0.106 0.000 2.123 416 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 416 D C 1.597 177.861 176.300 -0.059 0.000 0.976 416 D CA 1.311 55.261 54.000 -0.083 0.000 0.831 416 D CB -0.189 40.574 40.800 -0.063 0.000 0.974 416 D HN 0.458 nan 8.370 nan 0.000 0.469 417 D N 1.145 121.518 120.400 -0.045 0.000 2.092 417 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 417 D C 2.225 178.508 176.300 -0.028 0.000 0.994 417 D CA 0.466 54.449 54.000 -0.029 0.000 0.828 417 D CB -0.394 40.393 40.800 -0.022 0.000 0.963 417 D HN 0.119 nan 8.370 nan 0.000 0.450 418 L N 0.993 122.192 121.223 -0.040 0.000 2.083 418 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 418 L C 2.128 178.969 176.870 -0.049 0.000 1.083 418 L CA 1.679 56.498 54.840 -0.037 0.000 0.752 418 L CB -0.802 41.232 42.059 -0.041 0.000 0.899 418 L HN -0.024 nan 8.230 nan 0.000 0.433 419 A N -1.166 121.605 122.820 -0.082 0.000 1.978 419 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 419 A C 2.049 179.566 177.584 -0.113 0.000 1.170 419 A CA 2.199 54.155 52.037 -0.135 0.000 0.636 419 A CB -0.336 18.572 19.000 -0.153 0.000 0.810 419 A HN 0.506 nan 8.150 nan 0.000 0.448 420 M N -1.552 118.036 119.600 -0.021 0.000 2.292 420 M HA 0.227 4.706 4.480 -0.001 0.000 0.286 420 M C 0.597 176.956 176.300 0.099 0.000 1.002 420 M CA 0.026 55.371 55.300 0.076 0.000 1.029 420 M CB -0.007 32.625 32.600 0.053 0.000 1.537 420 M HN 0.123 nan 8.290 nan 0.000 0.543 421 V N 3.176 123.121 119.914 0.052 0.000 2.788 421 V HA -0.085 4.035 4.120 -0.001 0.000 0.307 421 V C -0.093 176.035 176.094 0.056 0.000 1.069 421 V CA 0.233 62.557 62.300 0.040 0.000 1.173 421 V CB 0.441 32.273 31.823 0.015 0.000 0.925 421 V HN 0.373 nan 8.190 nan 0.000 0.492 422 D N 6.460 126.882 120.400 0.038 0.000 2.472 422 D HA 0.154 4.793 4.640 -0.001 0.000 0.248 422 D C -0.269 176.044 176.300 0.021 0.000 1.174 422 D CA 0.908 54.925 54.000 0.028 0.000 0.883 422 D CB 0.162 40.971 40.800 0.015 0.000 1.149 422 D HN 0.525 nan 8.370 nan 0.000 0.488 423 M N 3.357 122.972 119.600 0.024 0.000 2.446 423 M HA 0.239 4.719 4.480 -0.001 0.000 0.294 423 M C -0.763 175.556 176.300 0.033 0.000 1.158 423 M CA -1.415 53.892 55.300 0.013 0.000 0.899 423 M CB 1.921 34.522 32.600 0.001 0.000 1.687 423 M HN 0.297 nan 8.290 nan 0.000 0.455 424 L N 0.277 121.522 121.223 0.036 0.000 2.439 424 L HA 0.556 4.895 4.340 -0.001 0.000 0.269 424 L C -0.868 176.117 176.870 0.191 0.000 1.179 424 L CA 0.216 55.105 54.840 0.082 0.000 0.828 424 L CB 0.123 42.210 42.059 0.046 0.000 1.106 424 L HN 0.538 nan 8.230 nan 0.000 0.467 425 F N 3.009 122.980 119.950 0.036 0.000 2.426 425 F HA 0.619 5.135 4.527 -0.019 0.000 0.348 425 F C -0.537 175.333 175.800 0.116 0.000 1.124 425 F CA -0.330 57.708 58.000 0.063 0.000 1.008 425 F CB 1.138 40.139 39.000 0.003 0.000 1.139 425 F HN 0.721 nan 8.300 nan 0.000 0.452 426 Q N 7.768 127.434 119.800 -0.223 0.000 2.309 426 Q HA 0.331 4.670 4.340 -0.001 0.000 0.273 426 Q C -2.462 173.287 176.000 -0.418 0.000 1.040 426 Q CA -1.942 53.510 55.803 -0.586 0.000 0.834 426 Q CB 2.995 31.632 28.738 -0.168 0.000 1.345 426 Q HN 0.308 nan 8.270 nan 0.000 0.414 427 P HA -0.145 nan 4.420 nan 0.000 0.219 427 P C 0.836 178.020 177.300 -0.192 0.000 1.146 427 P CA 1.225 64.268 63.100 -0.095 0.000 0.808 427 P CB 0.424 32.182 31.700 0.097 0.000 0.779 428 Q N -1.963 117.626 119.800 -0.350 0.000 2.364 428 Q HA -0.091 4.248 4.340 -0.001 0.000 0.209 428 Q C 1.566 177.322 176.000 -0.407 0.000 0.977 428 Q CA 1.237 56.756 55.803 -0.474 0.000 0.885 428 Q CB -0.342 27.959 28.738 -0.728 0.000 0.941 428 Q HN 0.443 nan 8.270 nan 0.000 0.464 429 F N -0.081 119.912 119.950 0.072 0.000 2.592 429 F HA 0.083 4.608 4.527 -0.003 0.000 0.280 429 F C 0.687 176.636 175.800 0.247 0.000 1.083 429 F CA -0.345 57.765 58.000 0.183 0.000 1.365 429 F CB 0.736 39.825 39.000 0.148 0.000 1.100 429 F HN 0.016 nan 8.300 nan 0.000 0.633 430 D N -0.942 119.669 120.400 0.352 0.000 2.738 430 D HA 0.225 4.864 4.640 -0.001 0.000 0.308 430 D C -0.898 175.601 176.300 0.332 0.000 1.311 430 D CA -0.865 53.341 54.000 0.344 0.000 0.799 430 D CB 0.956 41.966 40.800 0.350 0.000 1.332 430 D HN -0.142 nan 8.370 nan 0.000 0.441 431 R N -0.336 120.282 120.500 0.197 0.000 2.580 431 R HA 0.380 4.719 4.340 -0.001 0.000 0.267 431 R C -1.556 174.536 176.300 -0.348 0.000 1.125 431 R CA -1.325 54.784 56.100 0.015 0.000 1.188 431 R CB 0.047 30.343 30.300 -0.007 0.000 1.155 431 R HN 0.225 nan 8.270 nan 0.000 0.586 432 P HA -0.194 nan 4.420 nan 0.000 0.216 432 P C -0.190 176.769 177.300 -0.568 0.000 1.157 432 P CA 1.437 63.783 63.100 -1.257 0.000 0.880 432 P CB 0.125 31.279 31.700 -0.909 0.000 0.791 433 F N -0.341 119.468 119.950 -0.235 0.000 2.411 433 F HA 0.158 4.689 4.527 0.008 0.000 0.350 433 F C 1.341 177.096 175.800 -0.074 0.000 1.114 433 F CA -0.845 57.086 58.000 -0.115 0.000 1.135 433 F CB 0.195 39.146 39.000 -0.083 0.000 1.120 433 F HN -0.159 nan 8.300 nan 0.000 0.495 434 N N 3.010 121.786 118.700 0.127 0.000 2.416 434 N HA -0.137 4.603 4.740 -0.001 0.000 0.246 434 N C 0.980 176.468 175.510 -0.037 0.000 1.260 434 N CA -0.005 53.019 53.050 -0.044 0.000 0.897 434 N CB 0.635 39.023 38.487 -0.165 0.000 1.110 434 N HN 0.664 nan 8.380 nan 0.000 0.439 435 Y N 1.472 121.843 120.300 0.117 0.000 2.315 435 Y HA -0.108 4.441 4.550 -0.002 0.000 0.288 435 Y C 2.090 178.032 175.900 0.071 0.000 1.154 435 Y CA 0.634 58.787 58.100 0.090 0.000 1.229 435 Y CB -0.386 38.136 38.460 0.104 0.000 0.980 435 Y HN 0.393 nan 8.280 nan 0.000 0.540 436 L N 0.651 121.834 121.223 -0.066 0.000 2.093 436 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 436 L C 1.881 178.747 176.870 -0.007 0.000 1.085 436 L CA 1.670 56.512 54.840 0.003 0.000 0.755 436 L CB -0.632 41.398 42.059 -0.050 0.000 0.904 436 L HN 0.325 nan 8.230 nan 0.000 0.435 437 N N 0.366 119.056 118.700 -0.017 0.000 2.120 437 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 437 N C 1.884 177.320 175.510 -0.122 0.000 1.024 437 N CA 1.168 54.193 53.050 -0.041 0.000 0.852 437 N CB -0.121 38.416 38.487 0.083 0.000 1.003 437 N HN 0.239 nan 8.380 nan 0.000 0.424 438 I N 0.308 120.844 120.570 -0.057 0.000 2.286 438 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 438 I C 2.105 178.198 176.117 -0.040 0.000 1.115 438 I CA 0.574 61.835 61.300 -0.065 0.000 1.392 438 I CB -0.118 37.898 38.000 0.027 0.000 1.065 438 I HN 0.193 nan 8.210 nan 0.000 0.418 439 L N 1.159 122.389 121.223 0.010 0.000 2.027 439 L HA -0.056 4.284 4.340 -0.001 0.000 0.206 439 L C 2.377 179.231 176.870 -0.027 0.000 1.074 439 L CA 2.252 57.106 54.840 0.024 0.000 0.745 439 L CB -1.309 40.795 42.059 0.075 0.000 0.898 439 L HN 0.173 nan 8.230 nan 0.000 0.433 440 G N -1.396 107.370 108.800 -0.056 0.000 2.440 440 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 440 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 440 G C 1.471 176.286 174.900 -0.140 0.000 1.154 440 G CA 0.839 45.878 45.100 -0.102 0.000 0.767 440 G HN 0.562 nan 8.290 nan 0.000 0.552 441 Q N 0.082 119.789 119.800 -0.157 0.000 2.124 441 Q HA 0.040 4.379 4.340 -0.001 0.000 0.202 441 Q C 3.005 178.932 176.000 -0.121 0.000 0.977 441 Q CA 1.121 56.820 55.803 -0.173 0.000 0.850 441 Q CB -0.235 28.354 28.738 -0.247 0.000 0.901 441 Q HN 0.490 nan 8.270 nan 0.000 0.429 442 A N 1.029 123.797 122.820 -0.086 0.000 1.933 442 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 442 A C 2.269 179.824 177.584 -0.049 0.000 1.175 442 A CA 1.531 53.539 52.037 -0.048 0.000 0.628 442 A CB -0.696 18.296 19.000 -0.012 0.000 0.814 442 A HN 0.396 nan 8.150 nan 0.000 0.444 443 A N -0.890 121.875 122.820 -0.091 0.000 1.873 443 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 443 A C 2.129 179.561 177.584 -0.254 0.000 1.186 443 A CA 1.642 53.566 52.037 -0.188 0.000 0.616 443 A CB -0.613 18.177 19.000 -0.349 0.000 0.823 443 A HN 0.616 nan 8.150 nan 0.000 0.442 444 Q N -0.761 118.908 119.800 -0.218 0.000 2.077 444 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 444 Q C 2.419 178.364 176.000 -0.092 0.000 0.989 444 Q CA 1.727 57.433 55.803 -0.162 0.000 0.853 444 Q CB -0.378 28.279 28.738 -0.135 0.000 0.907 444 Q HN 0.702 nan 8.270 nan 0.000 0.418 445 A N 0.488 123.266 122.820 -0.070 0.000 1.898 445 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 445 A C 1.950 179.531 177.584 -0.006 0.000 1.181 445 A CA 1.577 53.592 52.037 -0.036 0.000 0.620 445 A CB -0.610 18.370 19.000 -0.033 0.000 0.819 445 A HN 0.435 nan 8.150 nan 0.000 0.442 446 Q N -0.484 119.324 119.800 0.012 0.000 2.002 446 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 446 Q C 2.266 178.317 176.000 0.085 0.000 0.988 446 Q CA 1.886 57.727 55.803 0.064 0.000 0.843 446 Q CB -0.376 28.437 28.738 0.124 0.000 0.908 446 Q HN 0.597 nan 8.270 nan 0.000 0.420 447 A N 0.958 123.834 122.820 0.093 0.000 1.908 447 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 447 A C 1.600 179.217 177.584 0.054 0.000 1.181 447 A CA 1.968 54.074 52.037 0.115 0.000 0.627 447 A CB -0.612 18.425 19.000 0.061 0.000 0.818 447 A HN 0.489 nan 8.150 nan 0.000 0.445 448 D N -0.646 119.764 120.400 0.017 0.000 2.312 448 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 448 D C 0.404 176.712 176.300 0.014 0.000 0.964 448 D CA 0.874 54.878 54.000 0.008 0.000 0.877 448 D CB 0.022 40.816 40.800 -0.010 0.000 0.924 448 D HN 0.542 nan 8.370 nan 0.000 0.515 449 K N 0.000 120.412 120.400 0.020 0.000 2.780 449 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.300 56.287 0.022 0.000 0.838 449 K CB 0.000 32.511 32.500 0.018 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543