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 1uhg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSIGAASMEF CFDVFKELKV HHANENIFYC PIAIMSALAM VYLGAKDSTR DATA SEQUENCE TQINKVVRFD KLPGFGDXIE AQcGTSVNVH SSLRDILNQI TKPNDVYSFS DATA SEQUENCE LASRLYAEER YPILPEYLQc VKELYRGGLE PINFQTAADQ ARELINSWVE DATA SEQUENCE SQTNGIIRNV LQPXSVDSQT AMVLVNAIVF KGLWEKAFKD EDTQAMPFRV DATA SEQUENCE TEQESKPVQM MYQIGLFRVA SMASEKMKIL ELPFAXGTMS MLVLLPDEVS DATA SEQUENCE GLEQLESIIN FEKLTEWTSS NVMEERKIKV YLPRMKMEEK YNLTSVLMAM DATA SEQUENCE GITDVFSSSA NLSGISSAEX LKISQAVHAA HAEINEAGRE VVGXAEAGVD DATA SEQUENCE AASVSEEFRA DHPFLFCIKH IATNAVLFFG RCVSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 S N -0.409 115.257 115.700 -0.056 0.000 2.599 2 S HA 0.628 5.079 4.470 -0.033 0.000 0.287 2 S C 0.746 175.282 174.600 -0.106 0.000 1.105 2 S CA -0.352 57.817 58.200 -0.052 0.000 0.899 2 S CB 2.091 65.285 63.200 -0.011 0.000 1.100 2 S HN 0.482 nan 8.310 nan 0.000 0.482 3 I N 2.193 122.712 120.570 -0.086 0.000 2.394 3 I HA 0.114 4.264 4.170 -0.033 0.000 0.251 3 I C 2.066 178.107 176.117 -0.127 0.000 1.136 3 I CA 1.945 63.176 61.300 -0.114 0.000 1.425 3 I CB -1.035 36.922 38.000 -0.073 0.000 1.079 3 I HN 0.936 nan 8.210 nan 0.000 0.425 4 G N 0.091 108.840 108.800 -0.084 0.000 2.459 4 G HA2 -0.272 3.669 3.960 -0.033 0.000 0.217 4 G HA3 -0.272 3.669 3.960 -0.033 0.000 0.217 4 G C 1.751 176.499 174.900 -0.254 0.000 1.183 4 G CA 0.863 45.917 45.100 -0.077 0.000 0.776 4 G HN 0.580 nan 8.290 nan 0.000 0.552 5 A N 1.006 123.606 122.820 -0.367 0.000 1.902 5 A HA 0.287 4.587 4.320 -0.033 0.000 0.217 5 A C 2.804 179.944 177.584 -0.740 0.000 1.181 5 A CA 2.346 53.811 52.037 -0.954 0.000 0.623 5 A CB -0.766 17.918 19.000 -0.526 0.000 0.818 5 A HN 0.817 nan 8.150 nan 0.000 0.443 6 A N 0.208 122.790 122.820 -0.396 0.000 1.898 6 A HA -0.051 4.249 4.320 -0.033 0.000 0.216 6 A C 2.524 179.967 177.584 -0.235 0.000 1.181 6 A CA 2.232 54.089 52.037 -0.300 0.000 0.620 6 A CB -0.901 17.937 19.000 -0.270 0.000 0.819 6 A HN 0.955 nan 8.150 nan 0.000 0.442 7 S N -0.585 114.989 115.700 -0.211 0.000 2.387 7 S HA -0.109 4.341 4.470 -0.033 0.000 0.226 7 S C 2.058 176.568 174.600 -0.150 0.000 1.026 7 S CA 1.503 59.628 58.200 -0.125 0.000 0.972 7 S CB -0.527 62.602 63.200 -0.117 0.000 0.814 7 S HN 0.451 nan 8.310 nan 0.000 0.477 8 M N 1.176 120.636 119.600 -0.233 0.000 2.132 8 M HA -0.057 4.404 4.480 -0.033 0.000 0.263 8 M C 2.576 178.809 176.300 -0.111 0.000 1.065 8 M CA 1.801 56.989 55.300 -0.188 0.000 1.122 8 M CB -0.523 32.056 32.600 -0.035 0.000 1.365 8 M HN 0.534 nan 8.290 nan 0.000 0.411 9 E N -0.025 120.073 120.200 -0.169 0.000 2.106 9 E HA -0.199 4.131 4.350 -0.033 0.000 0.192 9 E C 1.828 178.425 176.600 -0.005 0.000 0.984 9 E CA 1.019 57.411 56.400 -0.013 0.000 0.806 9 E CB -0.091 29.559 29.700 -0.085 0.000 0.750 9 E HN 0.427 nan 8.360 nan 0.000 0.458 10 F N 0.521 120.350 119.950 -0.202 0.000 2.102 10 F HA -0.292 4.215 4.527 -0.035 0.000 0.298 10 F C 2.556 178.238 175.800 -0.196 0.000 1.105 10 F CA 1.522 59.400 58.000 -0.204 0.000 1.239 10 F CB -0.457 38.396 39.000 -0.245 0.000 0.991 10 F HN 0.232 nan 8.300 nan 0.000 0.474 11 C N 0.796 119.891 119.300 -0.343 0.000 2.398 11 C HA -0.273 4.167 4.460 -0.033 0.000 0.276 11 C C 2.707 177.342 174.990 -0.593 0.000 1.222 11 C CA 1.524 60.229 59.018 -0.521 0.000 1.746 11 C CB -1.760 25.564 27.740 -0.693 0.000 2.039 11 C HN 0.549 nan 8.230 nan 0.000 0.470 12 F N 1.273 121.063 119.950 -0.267 0.000 2.325 12 F HA 0.007 4.516 4.527 -0.030 0.000 0.299 12 F C 2.252 177.983 175.800 -0.114 0.000 1.090 12 F CA 1.664 59.553 58.000 -0.186 0.000 1.392 12 F CB -0.683 38.230 39.000 -0.144 0.000 1.053 12 F HN 0.272 nan 8.300 nan 0.000 0.521 13 D N -0.073 120.288 120.400 -0.065 0.000 2.144 13 D HA -0.115 4.505 4.640 -0.033 0.000 0.200 13 D C 2.581 178.742 176.300 -0.231 0.000 0.978 13 D CA 1.067 54.999 54.000 -0.114 0.000 0.833 13 D CB -0.560 40.167 40.800 -0.122 0.000 0.961 13 D HN 0.104 nan 8.370 nan 0.000 0.470 14 V N 0.984 120.631 119.914 -0.445 0.000 2.295 14 V HA -0.229 3.871 4.120 -0.033 0.000 0.246 14 V C 2.191 178.073 176.094 -0.354 0.000 1.049 14 V CA 1.196 63.160 62.300 -0.560 0.000 1.024 14 V CB -0.537 30.739 31.823 -0.912 0.000 0.648 14 V HN 0.058 nan 8.190 nan 0.000 0.447 15 F N 1.314 121.076 119.950 -0.313 0.000 2.126 15 F HA -0.191 4.316 4.527 -0.033 0.000 0.299 15 F C 2.256 178.033 175.800 -0.037 0.000 1.096 15 F CA 1.746 59.695 58.000 -0.086 0.000 1.255 15 F CB -0.258 38.762 39.000 0.035 0.000 0.997 15 F HN 0.019 nan 8.300 nan 0.000 0.479 16 K N 0.377 120.753 120.400 -0.040 0.000 2.097 16 K HA -0.185 4.115 4.320 -0.033 0.000 0.206 16 K C 2.023 178.521 176.600 -0.171 0.000 1.049 16 K CA 1.494 57.715 56.287 -0.111 0.000 0.933 16 K CB -0.552 31.936 32.500 -0.020 0.000 0.717 16 K HN 0.274 nan 8.250 nan 0.000 0.442 17 E N 0.409 120.508 120.200 -0.168 0.000 2.076 17 E HA 0.009 4.340 4.350 -0.033 0.000 0.190 17 E C 1.741 178.267 176.600 -0.123 0.000 0.979 17 E CA 0.906 57.224 56.400 -0.136 0.000 0.807 17 E CB -0.168 29.454 29.700 -0.129 0.000 0.761 17 E HN 0.188 nan 8.360 nan 0.000 0.454 18 L N 0.493 121.602 121.223 -0.191 0.000 2.131 18 L HA -0.161 4.159 4.340 -0.033 0.000 0.210 18 L C 2.390 179.235 176.870 -0.042 0.000 1.092 18 L CA 1.259 56.047 54.840 -0.087 0.000 0.759 18 L CB -0.423 41.478 42.059 -0.263 0.000 0.903 18 L HN 0.113 nan 8.230 nan 0.000 0.435 19 K N -0.171 120.067 120.400 -0.270 0.000 2.103 19 K HA -0.158 4.143 4.320 -0.033 0.000 0.207 19 K C 2.045 178.558 176.600 -0.144 0.000 1.048 19 K CA 1.306 57.442 56.287 -0.252 0.000 0.930 19 K CB -0.314 31.958 32.500 -0.380 0.000 0.716 19 K HN 0.157 nan 8.250 nan 0.000 0.444 20 V N 1.007 120.806 119.914 -0.192 0.000 2.332 20 V HA -0.236 3.864 4.120 -0.033 0.000 0.248 20 V C 1.795 177.655 176.094 -0.390 0.000 1.055 20 V CA 1.722 63.839 62.300 -0.305 0.000 1.038 20 V CB -0.536 31.030 31.823 -0.429 0.000 0.651 20 V HN 0.376 nan 8.190 nan 0.000 0.450 21 H N -1.775 117.237 119.070 -0.097 0.000 2.586 21 H HA 0.245 4.782 4.556 -0.033 0.000 0.273 21 H C 0.376 175.461 175.328 -0.406 0.000 0.997 21 H CA 0.243 56.157 56.048 -0.223 0.000 1.177 21 H CB 0.324 29.925 29.762 -0.269 0.000 1.471 21 H HN 0.536 nan 8.280 nan 0.000 0.538 22 H N 0.091 119.213 119.070 0.086 0.000 2.624 22 H HA 0.390 4.928 4.556 -0.031 0.000 0.233 22 H C 0.229 175.596 175.328 0.065 0.000 1.376 22 H CA -0.311 55.798 56.048 0.101 0.000 1.137 22 H CB 0.358 30.215 29.762 0.158 0.000 1.867 22 H HN 0.155 nan 8.280 nan 0.000 0.547 23 A N 1.208 124.082 122.820 0.090 0.000 2.462 23 A HA 0.078 4.378 4.320 -0.033 0.000 0.243 23 A C 0.931 178.569 177.584 0.091 0.000 1.076 23 A CA -0.138 51.941 52.037 0.070 0.000 0.773 23 A CB 0.132 19.148 19.000 0.027 0.000 1.010 23 A HN 0.718 nan 8.150 nan 0.000 0.493 24 N N -0.131 118.624 118.700 0.092 0.000 2.708 24 N HA -0.151 4.569 4.740 -0.033 0.000 0.251 24 N C -0.280 175.292 175.510 0.104 0.000 1.123 24 N CA 1.875 54.980 53.050 0.092 0.000 0.739 24 N CB -1.165 37.364 38.487 0.070 0.000 1.113 24 N HN 0.894 nan 8.380 nan 0.000 0.561 25 E N -0.186 120.095 120.200 0.135 0.000 2.320 25 E HA 0.378 4.708 4.350 -0.033 0.000 0.264 25 E C -0.316 176.375 176.600 0.151 0.000 0.923 25 E CA -0.942 55.544 56.400 0.143 0.000 0.796 25 E CB 1.017 30.834 29.700 0.196 0.000 1.262 25 E HN 0.019 nan 8.360 nan 0.000 0.428 26 N N 0.965 119.739 118.700 0.124 0.000 2.508 26 N HA 0.285 5.005 4.740 -0.033 0.000 0.264 26 N C -0.622 175.018 175.510 0.217 0.000 1.216 26 N CA 0.347 53.478 53.050 0.136 0.000 0.943 26 N CB 0.613 39.148 38.487 0.080 0.000 1.113 26 N HN 0.348 nan 8.380 nan 0.000 0.447 27 I N 1.206 121.949 120.570 0.288 0.000 2.647 27 I HA 0.456 4.606 4.170 -0.033 0.000 0.295 27 I C -1.198 175.206 176.117 0.479 0.000 1.078 27 I CA -0.753 60.792 61.300 0.410 0.000 1.048 27 I CB 1.824 40.104 38.000 0.467 0.000 1.239 27 I HN 0.299 nan 8.210 nan 0.000 0.421 28 F N 7.890 128.088 119.950 0.414 0.000 2.670 28 F HA 0.534 5.036 4.527 -0.041 0.000 0.332 28 F C -1.755 174.376 175.800 0.551 0.000 1.179 28 F CA -0.549 57.624 58.000 0.289 0.000 1.076 28 F CB 1.105 40.236 39.000 0.219 0.000 1.322 28 F HN 0.383 nan 8.300 nan 0.000 0.515 29 Y N 2.348 122.486 120.300 -0.269 0.000 2.670 29 Y HA 0.617 5.147 4.550 -0.033 0.000 0.334 29 Y C -1.581 174.242 175.900 -0.129 0.000 1.185 29 Y CA -2.131 55.955 58.100 -0.025 0.000 1.053 29 Y CB 1.123 39.633 38.460 0.083 0.000 1.298 29 Y HN 0.664 nan 8.280 nan 0.000 0.459 30 C N 4.992 124.434 119.300 0.238 0.000 2.248 30 C HA 0.463 4.904 4.460 -0.033 0.000 0.320 30 C C -1.285 173.696 174.990 -0.015 0.000 1.065 30 C CA -2.144 56.794 59.018 -0.133 0.000 1.558 30 C CB -0.368 27.320 27.740 -0.086 0.000 1.787 30 C HN 0.723 nan 8.230 nan 0.000 0.426 31 P HA -0.140 nan 4.420 nan 0.000 0.218 31 P C 1.517 178.868 177.300 0.085 0.000 1.148 31 P CA 1.217 64.372 63.100 0.091 0.000 0.822 31 P CB 0.209 31.936 31.700 0.045 0.000 0.784 32 I N 0.417 120.959 120.570 -0.047 0.000 2.286 32 I HA -0.178 3.972 4.170 -0.033 0.000 0.248 32 I C 2.349 178.497 176.117 0.052 0.000 1.115 32 I CA 1.243 62.520 61.300 -0.038 0.000 1.392 32 I CB -0.961 36.952 38.000 -0.146 0.000 1.065 32 I HN -0.124 nan 8.210 nan 0.000 0.418 33 A N 0.087 122.971 122.820 0.107 0.000 1.929 33 A HA -0.101 4.200 4.320 -0.033 0.000 0.216 33 A C 2.295 179.989 177.584 0.183 0.000 1.176 33 A CA 1.575 53.732 52.037 0.202 0.000 0.628 33 A CB -0.853 18.312 19.000 0.275 0.000 0.816 33 A HN 0.449 nan 8.150 nan 0.000 0.444 34 I N -0.602 120.053 120.570 0.141 0.000 2.226 34 I HA -0.309 3.841 4.170 -0.033 0.000 0.245 34 I C 2.671 178.829 176.117 0.069 0.000 1.100 34 I CA 1.532 62.901 61.300 0.114 0.000 1.374 34 I CB -0.331 37.730 38.000 0.101 0.000 1.057 34 I HN 0.323 nan 8.210 nan 0.000 0.413 35 M N -0.343 119.260 119.600 0.006 0.000 2.159 35 M HA -0.212 4.249 4.480 -0.033 0.000 0.263 35 M C 2.566 178.923 176.300 0.095 0.000 1.063 35 M CA 1.713 56.950 55.300 -0.105 0.000 1.110 35 M CB -0.467 32.046 32.600 -0.144 0.000 1.374 35 M HN 0.242 nan 8.290 nan 0.000 0.411 36 S N 0.436 116.210 115.700 0.122 0.000 2.356 36 S HA -0.136 4.314 4.470 -0.033 0.000 0.223 36 S C 2.024 176.660 174.600 0.060 0.000 1.032 36 S CA 1.489 59.796 58.200 0.177 0.000 1.005 36 S CB -0.198 63.146 63.200 0.239 0.000 0.867 36 S HN 0.490 nan 8.310 nan 0.000 0.449 37 A N 1.607 124.474 122.820 0.079 0.000 1.883 37 A HA 0.013 4.314 4.320 -0.033 0.000 0.217 37 A C 2.271 179.867 177.584 0.019 0.000 1.186 37 A CA 1.645 53.706 52.037 0.041 0.000 0.624 37 A CB -0.954 18.117 19.000 0.118 0.000 0.822 37 A HN 0.591 nan 8.150 nan 0.000 0.444 38 L N -0.882 120.384 121.223 0.072 0.000 2.083 38 L HA -0.190 4.130 4.340 -0.033 0.000 0.209 38 L C 3.079 180.079 176.870 0.218 0.000 1.083 38 L CA 0.944 55.854 54.840 0.117 0.000 0.752 38 L CB -0.605 41.479 42.059 0.042 0.000 0.899 38 L HN 0.461 nan 8.230 nan 0.000 0.433 39 A N -0.116 122.810 122.820 0.176 0.000 1.902 39 A HA -0.277 4.024 4.320 -0.033 0.000 0.217 39 A C 2.342 179.906 177.584 -0.035 0.000 1.181 39 A CA 1.941 53.930 52.037 -0.080 0.000 0.623 39 A CB -0.514 18.376 19.000 -0.182 0.000 0.818 39 A HN 0.436 nan 8.150 nan 0.000 0.443 40 M N -0.408 118.989 119.600 -0.338 0.000 2.213 40 M HA -0.105 4.355 4.480 -0.033 0.000 0.263 40 M C 1.712 177.999 176.300 -0.021 0.000 1.062 40 M CA 1.656 56.662 55.300 -0.491 0.000 1.105 40 M CB -0.097 32.041 32.600 -0.770 0.000 1.385 40 M HN 0.208 nan 8.290 nan 0.000 0.417 41 V N -0.572 119.370 119.914 0.046 0.000 2.407 41 V HA -0.240 3.860 4.120 -0.033 0.000 0.245 41 V C 2.076 178.251 176.094 0.136 0.000 1.041 41 V CA 1.513 63.864 62.300 0.086 0.000 1.040 41 V CB -1.092 30.756 31.823 0.041 0.000 0.671 41 V HN 0.528 nan 8.190 nan 0.000 0.455 42 Y N 0.946 121.286 120.300 0.066 0.000 2.139 42 Y HA -0.286 4.244 4.550 -0.033 0.000 0.282 42 Y C 2.198 178.153 175.900 0.091 0.000 1.179 42 Y CA 1.588 59.750 58.100 0.102 0.000 1.161 42 Y CB -0.438 38.122 38.460 0.167 0.000 0.970 42 Y HN 0.155 nan 8.280 nan 0.000 0.511 43 L N -1.130 120.185 121.223 0.153 0.000 2.081 43 L HA -0.221 4.099 4.340 -0.033 0.000 0.212 43 L C 2.292 179.190 176.870 0.047 0.000 1.080 43 L CA 1.511 56.401 54.840 0.085 0.000 0.754 43 L CB -0.916 41.238 42.059 0.158 0.000 0.893 43 L HN 0.402 nan 8.230 nan 0.000 0.433 44 G N -1.178 107.646 108.800 0.041 0.000 3.337 44 G HA2 0.431 4.371 3.960 -0.033 0.000 0.246 44 G HA3 0.431 4.371 3.960 -0.033 0.000 0.246 44 G C 0.340 175.131 174.900 -0.181 0.000 1.131 44 G CA 0.339 45.345 45.100 -0.156 0.000 0.773 44 G HN 0.303 nan 8.290 nan 0.000 0.544 45 A N 0.455 123.179 122.820 -0.160 0.000 2.293 45 A HA 0.819 5.120 4.320 -0.033 0.000 0.302 45 A C -0.089 177.401 177.584 -0.156 0.000 1.119 45 A CA -0.360 51.589 52.037 -0.147 0.000 0.823 45 A CB 1.283 20.225 19.000 -0.097 0.000 1.097 45 A HN 0.092 nan 8.150 nan 0.000 0.491 46 K N 0.657 120.992 120.400 -0.109 0.000 2.433 46 K HA 0.431 4.732 4.320 -0.033 0.000 0.252 46 K C -0.361 176.206 176.600 -0.055 0.000 1.015 46 K CA -0.610 55.625 56.287 -0.087 0.000 0.860 46 K CB 0.793 33.251 32.500 -0.070 0.000 1.359 46 K HN 0.776 nan 8.250 nan 0.000 0.452 47 D N 0.177 120.554 120.400 -0.038 0.000 3.424 47 D HA -0.277 4.343 4.640 -0.033 0.000 0.162 47 D C 1.160 177.457 176.300 -0.004 0.000 1.055 47 D CA 2.315 56.305 54.000 -0.017 0.000 1.016 47 D CB -1.119 39.670 40.800 -0.017 0.000 0.500 47 D HN 0.596 nan 8.370 nan 0.000 0.501 48 S N -1.029 114.670 115.700 -0.001 0.000 2.447 48 S HA -0.110 4.340 4.470 -0.033 0.000 0.233 48 S C 1.793 176.397 174.600 0.007 0.000 1.006 48 S CA 2.180 60.385 58.200 0.008 0.000 0.957 48 S CB -0.370 62.834 63.200 0.007 0.000 0.773 48 S HN 0.486 nan 8.310 nan 0.000 0.507 49 T N 2.167 116.714 114.554 -0.011 0.000 2.746 49 T HA -0.053 4.277 4.350 -0.033 0.000 0.267 49 T C 1.878 176.587 174.700 0.014 0.000 1.039 49 T CA 1.518 63.603 62.100 -0.024 0.000 1.142 49 T CB -0.287 68.548 68.868 -0.056 0.000 0.866 49 T HN 0.560 nan 8.240 nan 0.000 0.444 50 R N 0.410 120.920 120.500 0.018 0.000 2.073 50 R HA -0.063 4.258 4.340 -0.033 0.000 0.229 50 R C 2.358 178.783 176.300 0.209 0.000 1.120 50 R CA 1.490 57.636 56.100 0.076 0.000 0.967 50 R CB -0.432 29.819 30.300 -0.082 0.000 0.862 50 R HN 0.230 nan 8.270 nan 0.000 0.436 51 T N 1.170 115.793 114.554 0.115 0.000 2.746 51 T HA -0.132 4.198 4.350 -0.033 0.000 0.267 51 T C 1.699 176.451 174.700 0.086 0.000 1.039 51 T CA 1.465 63.632 62.100 0.113 0.000 1.142 51 T CB -0.089 68.816 68.868 0.062 0.000 0.866 51 T HN 0.422 nan 8.240 nan 0.000 0.444 52 Q N 0.265 120.100 119.800 0.058 0.000 2.084 52 Q HA -0.006 4.315 4.340 -0.033 0.000 0.202 52 Q C 2.349 178.355 176.000 0.010 0.000 0.978 52 Q CA 1.180 57.000 55.803 0.028 0.000 0.844 52 Q CB -0.364 28.386 28.738 0.021 0.000 0.898 52 Q HN 0.520 nan 8.270 nan 0.000 0.426 53 I N 1.190 121.787 120.570 0.045 0.000 2.179 53 I HA -0.284 3.866 4.170 -0.033 0.000 0.242 53 I C 2.436 178.447 176.117 -0.177 0.000 1.088 53 I CA 0.943 62.233 61.300 -0.017 0.000 1.357 53 I CB -0.538 37.560 38.000 0.164 0.000 1.051 53 I HN 0.350 nan 8.210 nan 0.000 0.409 54 N N 1.561 120.250 118.700 -0.018 0.000 2.104 54 N HA -0.266 4.454 4.740 -0.033 0.000 0.190 54 N C 1.926 177.329 175.510 -0.178 0.000 1.024 54 N CA 1.617 54.591 53.050 -0.125 0.000 0.853 54 N CB 0.048 38.635 38.487 0.168 0.000 1.008 54 N HN 0.348 nan 8.380 nan 0.000 0.424 55 K N 0.489 120.834 120.400 -0.091 0.000 2.025 55 K HA -0.032 4.268 4.320 -0.033 0.000 0.207 55 K C 1.998 178.523 176.600 -0.125 0.000 1.049 55 K CA 0.949 57.186 56.287 -0.084 0.000 0.933 55 K CB 0.036 32.517 32.500 -0.032 0.000 0.714 55 K HN -0.044 nan 8.250 nan 0.000 0.438 56 V N 0.685 120.521 119.914 -0.129 0.000 2.515 56 V HA -0.155 3.946 4.120 -0.033 0.000 0.250 56 V C 2.018 178.006 176.094 -0.177 0.000 1.058 56 V CA 1.320 63.562 62.300 -0.097 0.000 1.064 56 V CB 0.276 32.078 31.823 -0.035 0.000 0.675 56 V HN 0.190 nan 8.190 nan 0.000 0.461 57 V N -1.471 118.141 119.914 -0.503 0.000 3.471 57 V HA 0.219 4.319 4.120 -0.033 0.000 0.258 57 V C 1.179 176.774 176.094 -0.832 0.000 1.192 57 V CA 0.148 61.890 62.300 -0.931 0.000 1.116 57 V CB -0.470 30.341 31.823 -1.686 0.000 0.792 57 V HN 0.564 nan 8.190 nan 0.000 0.459 58 R N -1.411 118.737 120.500 -0.588 0.000 3.407 58 R HA -0.174 4.146 4.340 -0.033 0.000 0.277 58 R C 0.546 176.606 176.300 -0.400 0.000 1.119 58 R CA 0.425 56.290 56.100 -0.390 0.000 0.750 58 R CB -2.996 27.132 30.300 -0.287 0.000 1.258 58 R HN 0.494 nan 8.270 nan 0.000 0.432 59 F N 0.477 120.148 119.950 -0.465 0.000 2.325 59 F HA -0.086 4.421 4.527 -0.034 0.000 0.299 59 F C 1.630 177.215 175.800 -0.359 0.000 1.090 59 F CA 0.294 57.918 58.000 -0.628 0.000 1.392 59 F CB 0.076 38.670 39.000 -0.677 0.000 1.053 59 F HN 0.158 nan 8.300 nan 0.000 0.521 60 D N 1.928 122.321 120.400 -0.011 0.000 2.738 60 D HA -0.086 4.535 4.640 -0.033 0.000 0.226 60 D C 0.388 176.692 176.300 0.007 0.000 1.070 60 D CA 0.434 54.458 54.000 0.040 0.000 1.153 60 D CB -0.730 40.092 40.800 0.037 0.000 1.141 60 D HN 0.667 nan 8.370 nan 0.000 0.459 61 K N -1.614 118.787 120.400 0.002 0.000 1.238 61 K HA -0.019 4.282 4.320 -0.033 0.000 0.088 61 K C -0.133 176.458 176.600 -0.016 0.000 2.293 61 K CA -0.488 55.797 56.287 -0.004 0.000 0.953 61 K CB -0.821 31.659 32.500 -0.032 0.000 2.519 61 K HN 0.097 nan 8.250 nan 0.000 0.316 62 L N 3.613 124.791 121.223 -0.076 0.000 2.380 62 L HA 0.382 4.703 4.340 -0.033 0.000 0.273 62 L C -2.165 174.787 176.870 0.136 0.000 1.138 62 L CA -1.936 52.848 54.840 -0.094 0.000 0.832 62 L CB 0.334 42.102 42.059 -0.487 0.000 1.124 62 L HN -0.139 nan 8.230 nan 0.000 0.454 63 P HA 0.029 nan 4.420 nan 0.000 0.264 63 P C 0.692 178.162 177.300 0.283 0.000 1.193 63 P CA 0.713 63.908 63.100 0.158 0.000 0.763 63 P CB 0.736 32.493 31.700 0.096 0.000 0.810 64 G N 1.155 110.079 108.800 0.206 0.000 2.195 64 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.246 64 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.246 64 G C -0.134 174.811 174.900 0.075 0.000 0.984 64 G CA -0.477 44.698 45.100 0.125 0.000 0.633 64 G HN 0.391 nan 8.290 nan 0.000 0.525 65 F N 0.593 120.594 119.950 0.085 0.000 2.507 65 F HA 0.731 5.237 4.527 -0.034 0.000 0.327 65 F C 0.811 176.671 175.800 0.100 0.000 1.068 65 F CA -0.003 58.063 58.000 0.110 0.000 0.965 65 F CB 2.338 41.338 39.000 -0.001 0.000 1.192 65 F HN 0.840 nan 8.300 nan 0.000 0.476 66 G N 1.727 110.704 108.800 0.295 0.000 2.397 66 G HA2 0.137 4.077 3.960 -0.033 0.000 0.453 66 G HA3 0.137 4.077 3.960 -0.033 0.000 0.453 66 G C -1.713 173.266 174.900 0.132 0.000 1.579 66 G CA -1.250 43.968 45.100 0.197 0.000 0.906 66 G HN 0.453 nan 8.290 nan 0.000 0.675 70 E N 2.031 122.183 120.200 -0.080 0.000 2.204 70 E HA -0.122 4.208 4.350 -0.033 0.000 0.195 70 E C 1.795 178.324 176.600 -0.119 0.000 0.990 70 E CA 1.200 57.509 56.400 -0.151 0.000 0.821 70 E CB -0.089 29.547 29.700 -0.107 0.000 0.750 70 E HN 0.605 nan 8.360 nan 0.000 0.477 71 A N 1.081 123.858 122.820 -0.072 0.000 2.259 71 A HA -0.135 4.165 4.320 -0.033 0.000 0.212 71 A C 0.623 178.169 177.584 -0.064 0.000 1.178 71 A CA 0.686 52.688 52.037 -0.058 0.000 0.734 71 A CB -0.120 18.857 19.000 -0.037 0.000 0.774 71 A HN 0.175 nan 8.150 nan 0.000 0.481 72 Q N -2.081 117.669 119.800 -0.083 0.000 2.330 72 Q HA 0.508 4.829 4.340 -0.033 0.000 0.269 72 Q C -0.532 175.400 176.000 -0.114 0.000 1.022 72 Q CA -0.747 55.006 55.803 -0.083 0.000 0.796 72 Q CB 1.828 30.524 28.738 -0.071 0.000 1.271 72 Q HN 0.358 nan 8.270 nan 0.000 0.450 73 c N 0.505 119.043 118.600 -0.104 0.000 2.845 73 c HA 0.237 4.787 4.570 -0.033 0.000 0.393 73 c C 1.667 175.697 174.090 -0.100 0.000 1.712 73 c CA 0.397 56.652 56.329 -0.123 0.000 2.337 73 c CB 0.036 42.469 42.510 -0.127 0.000 2.312 73 c HN 1.033 nan 8.230 nan 0.000 0.623 74 G N 1.162 109.914 108.800 -0.079 0.000 3.340 74 G HA2 0.305 4.245 3.960 -0.033 0.000 0.240 74 G HA3 0.305 4.245 3.960 -0.033 0.000 0.240 74 G C 0.764 175.630 174.900 -0.056 0.000 1.327 74 G CA 1.383 46.444 45.100 -0.065 0.000 1.170 74 G HN 0.726 nan 8.290 nan 0.000 0.520 75 T N -4.527 109.990 114.554 -0.062 0.000 3.732 75 T HA 0.455 4.785 4.350 -0.033 0.000 0.317 75 T C -0.067 174.599 174.700 -0.056 0.000 0.896 75 T CA 0.241 62.310 62.100 -0.052 0.000 0.976 75 T CB 0.216 69.058 68.868 -0.045 0.000 1.195 75 T HN 0.412 nan 8.240 nan 0.000 0.594 76 S N -0.091 115.568 115.700 -0.069 0.000 2.467 76 S HA 0.267 4.717 4.470 -0.033 0.000 0.320 76 S C -0.205 174.340 174.600 -0.092 0.000 0.940 76 S CA -0.254 57.903 58.200 -0.072 0.000 0.896 76 S CB 1.249 64.407 63.200 -0.070 0.000 1.172 76 S HN 0.438 nan 8.310 nan 0.000 0.450 77 V N 4.639 124.504 119.914 -0.082 0.000 3.563 77 V HA 0.327 4.427 4.120 -0.033 0.000 0.299 77 V C 0.450 176.487 176.094 -0.094 0.000 1.290 77 V CA 0.709 62.952 62.300 -0.096 0.000 1.201 77 V CB -0.680 31.096 31.823 -0.077 0.000 1.045 77 V HN 0.733 nan 8.190 nan 0.000 0.425 78 N N -0.086 118.562 118.700 -0.086 0.000 2.234 78 N HA 0.166 4.887 4.740 -0.033 0.000 0.227 78 N C -0.088 175.372 175.510 -0.084 0.000 1.151 78 N CA 0.250 53.260 53.050 -0.067 0.000 0.865 78 N CB 0.981 39.444 38.487 -0.038 0.000 1.066 78 N HN 0.448 nan 8.380 nan 0.000 0.515 79 V N -1.213 118.613 119.914 -0.147 0.000 2.686 79 V HA 0.211 4.312 4.120 -0.033 0.000 0.295 79 V C 0.669 176.624 176.094 -0.233 0.000 1.055 79 V CA -0.424 61.744 62.300 -0.221 0.000 1.050 79 V CB 0.239 31.869 31.823 -0.323 0.000 0.984 79 V HN 0.569 nan 8.190 nan 0.000 0.482 80 H N 1.395 120.178 119.070 -0.478 0.000 2.861 80 H HA -0.233 4.303 4.556 -0.034 0.000 0.289 80 H C 1.911 177.167 175.328 -0.120 0.000 1.176 80 H CA 0.284 55.927 56.048 -0.676 0.000 1.146 80 H CB -1.035 28.328 29.762 -0.666 0.000 1.330 80 H HN 1.113 nan 8.280 nan 0.000 0.379 81 S N -0.172 115.557 115.700 0.048 0.000 2.372 81 S HA -0.286 4.165 4.470 -0.033 0.000 0.227 81 S C 2.419 177.076 174.600 0.095 0.000 1.044 81 S CA 1.715 59.944 58.200 0.048 0.000 1.050 81 S CB -0.550 62.669 63.200 0.032 0.000 0.901 81 S HN 0.638 nan 8.310 nan 0.000 0.447 82 S N 2.059 117.858 115.700 0.165 0.000 2.387 82 S HA -0.123 4.328 4.470 -0.033 0.000 0.230 82 S C 1.823 176.473 174.600 0.084 0.000 1.035 82 S CA 1.394 59.664 58.200 0.116 0.000 1.014 82 S CB -0.786 62.476 63.200 0.104 0.000 0.836 82 S HN 0.471 nan 8.310 nan 0.000 0.466 83 L N 1.153 122.474 121.223 0.163 0.000 2.145 83 L HA 0.360 4.680 4.340 -0.033 0.000 0.201 83 L C 2.599 179.501 176.870 0.053 0.000 1.075 83 L CA 1.203 56.105 54.840 0.103 0.000 0.773 83 L CB -0.569 41.608 42.059 0.197 0.000 0.936 83 L HN 0.124 nan 8.230 nan 0.000 0.451 84 R N -0.237 120.295 120.500 0.053 0.000 2.148 84 R HA -0.119 4.201 4.340 -0.033 0.000 0.227 84 R C 1.637 177.911 176.300 -0.043 0.000 1.103 84 R CA 1.249 57.332 56.100 -0.028 0.000 0.983 84 R CB -0.325 29.906 30.300 -0.115 0.000 0.874 84 R HN 0.403 nan 8.270 nan 0.000 0.451 85 D N 0.605 120.988 120.400 -0.028 0.000 2.144 85 D HA -0.096 4.525 4.640 -0.033 0.000 0.200 85 D C 1.815 178.076 176.300 -0.065 0.000 0.978 85 D CA 0.979 54.960 54.000 -0.031 0.000 0.833 85 D CB -0.014 40.782 40.800 -0.007 0.000 0.961 85 D HN 0.203 nan 8.370 nan 0.000 0.470 86 I N 0.363 120.863 120.570 -0.116 0.000 2.202 86 I HA -0.202 3.948 4.170 -0.033 0.000 0.242 86 I C 2.111 178.094 176.117 -0.225 0.000 1.091 86 I CA 0.521 61.663 61.300 -0.263 0.000 1.368 86 I CB -0.008 37.785 38.000 -0.345 0.000 1.058 86 I HN 0.033 nan 8.210 nan 0.000 0.410 87 L N 0.551 121.693 121.223 -0.134 0.000 2.093 87 L HA -0.204 4.117 4.340 -0.033 0.000 0.208 87 L C 2.281 179.139 176.870 -0.021 0.000 1.085 87 L CA 1.779 56.574 54.840 -0.076 0.000 0.755 87 L CB -1.786 40.292 42.059 0.032 0.000 0.904 87 L HN 0.359 nan 8.230 nan 0.000 0.435 88 N N 0.079 118.765 118.700 -0.023 0.000 2.166 88 N HA -0.239 4.481 4.740 -0.033 0.000 0.186 88 N C 1.891 177.411 175.510 0.017 0.000 1.019 88 N CA 1.448 54.498 53.050 -0.001 0.000 0.856 88 N CB 0.010 38.485 38.487 -0.021 0.000 0.993 88 N HN 0.376 nan 8.380 nan 0.000 0.426 89 Q N 0.346 120.146 119.800 -0.000 0.000 1.965 89 Q HA -0.110 4.211 4.340 -0.033 0.000 0.200 89 Q C 2.158 178.210 176.000 0.088 0.000 0.981 89 Q CA 1.948 57.776 55.803 0.042 0.000 0.834 89 Q CB -0.271 28.498 28.738 0.053 0.000 0.900 89 Q HN 0.679 nan 8.270 nan 0.000 0.426 90 I N -0.623 119.963 120.570 0.026 0.000 2.916 90 I HA -0.088 4.062 4.170 -0.033 0.000 0.267 90 I C 1.647 177.909 176.117 0.243 0.000 1.263 90 I CA 1.528 62.891 61.300 0.105 0.000 1.471 90 I CB -0.546 37.258 38.000 -0.326 0.000 1.089 90 I HN 0.162 nan 8.210 nan 0.000 0.468 91 T N -2.138 112.536 114.554 0.200 0.000 3.081 91 T HA 0.206 4.537 4.350 -0.033 0.000 0.250 91 T C 0.817 175.627 174.700 0.184 0.000 1.100 91 T CA -0.203 62.076 62.100 0.299 0.000 1.038 91 T CB -0.153 68.881 68.868 0.277 0.000 0.962 91 T HN 0.314 nan 8.240 nan 0.000 0.516 92 K N 2.870 123.345 120.400 0.125 0.000 2.258 92 K HA 0.303 4.604 4.320 -0.033 0.000 0.264 92 K C -2.369 174.243 176.600 0.021 0.000 1.007 92 K CA -1.866 54.459 56.287 0.063 0.000 0.941 92 K CB 0.307 32.831 32.500 0.041 0.000 0.966 92 K HN 0.193 nan 8.250 nan 0.000 0.480 93 P HA 0.047 nan 4.420 nan 0.000 0.275 93 P C -1.395 175.848 177.300 -0.095 0.000 1.227 93 P CA -0.203 62.872 63.100 -0.041 0.000 0.781 93 P CB 0.584 32.271 31.700 -0.021 0.000 0.906 94 N N 0.132 118.732 118.700 -0.166 0.000 3.020 94 N HA 0.195 4.916 4.740 -0.033 0.000 0.248 94 N C -0.125 175.277 175.510 -0.178 0.000 1.480 94 N CA -0.737 52.194 53.050 -0.198 0.000 0.874 94 N CB 0.336 38.620 38.487 -0.338 0.000 1.433 94 N HN 0.205 nan 8.380 nan 0.000 0.530 95 D N -0.530 119.794 120.400 -0.126 0.000 2.328 95 D HA -0.002 4.618 4.640 -0.033 0.000 0.221 95 D C 0.974 177.239 176.300 -0.058 0.000 1.072 95 D CA 0.404 54.359 54.000 -0.075 0.000 0.850 95 D CB -0.141 40.639 40.800 -0.034 0.000 0.922 95 D HN 0.422 nan 8.370 nan 0.000 0.516 96 V N -3.001 116.853 119.914 -0.099 0.000 3.484 96 V HA 0.357 4.458 4.120 -0.033 0.000 0.252 96 V C 0.144 176.274 176.094 0.060 0.000 1.282 96 V CA 0.088 62.401 62.300 0.021 0.000 1.104 96 V CB -0.819 31.093 31.823 0.147 0.000 0.868 96 V HN 0.166 nan 8.190 nan 0.000 0.457 97 Y N -1.279 119.009 120.300 -0.020 0.000 2.670 97 Y HA 0.846 5.372 4.550 -0.041 0.000 0.334 97 Y C -0.801 175.066 175.900 -0.055 0.000 1.185 97 Y CA -1.023 57.010 58.100 -0.111 0.000 1.053 97 Y CB 1.293 39.704 38.460 -0.082 0.000 1.298 97 Y HN -0.074 nan 8.280 nan 0.000 0.459 98 S N 1.625 117.398 115.700 0.122 0.000 2.594 98 S HA 0.689 5.139 4.470 -0.033 0.000 0.296 98 S C -2.171 172.654 174.600 0.374 0.000 1.124 98 S CA -0.483 57.809 58.200 0.153 0.000 1.011 98 S CB 0.506 63.705 63.200 -0.003 0.000 1.016 98 S HN 0.703 nan 8.310 nan 0.000 0.485 99 F N 4.290 124.436 119.950 0.327 0.000 2.646 99 F HA 0.528 5.038 4.527 -0.029 0.000 0.364 99 F C -0.502 175.442 175.800 0.241 0.000 1.137 99 F CA -0.256 57.980 58.000 0.395 0.000 1.085 99 F CB 1.214 40.486 39.000 0.453 0.000 1.331 99 F HN 0.465 nan 8.300 nan 0.000 0.472 100 S N 6.441 122.101 115.700 -0.067 0.000 2.438 100 S HA 0.575 5.025 4.470 -0.033 0.000 0.293 100 S C -1.030 173.441 174.600 -0.215 0.000 1.141 100 S CA -0.493 57.661 58.200 -0.078 0.000 1.080 100 S CB 1.322 64.481 63.200 -0.068 0.000 0.978 100 S HN 0.603 nan 8.310 nan 0.000 0.479 101 L N 3.582 124.754 121.223 -0.085 0.000 2.325 101 L HA 0.770 5.090 4.340 -0.033 0.000 0.281 101 L C -0.517 176.371 176.870 0.030 0.000 1.004 101 L CA -0.520 54.295 54.840 -0.041 0.000 0.823 101 L CB 1.031 43.162 42.059 0.121 0.000 1.236 101 L HN 0.659 nan 8.230 nan 0.000 0.415 102 A N 3.660 126.480 122.820 -0.000 0.000 2.508 102 A HA 0.694 4.995 4.320 -0.033 0.000 0.336 102 A C -0.459 177.294 177.584 0.282 0.000 1.360 102 A CA -0.306 51.728 52.037 -0.005 0.000 0.841 102 A CB 0.401 19.160 19.000 -0.402 0.000 1.136 102 A HN 0.643 nan 8.150 nan 0.000 0.489 103 S N 2.004 117.949 115.700 0.409 0.000 2.519 103 S HA 0.802 5.252 4.470 -0.033 0.000 0.309 103 S C -0.441 174.350 174.600 0.319 0.000 1.100 103 S CA -0.630 57.778 58.200 0.346 0.000 1.059 103 S CB 0.739 64.093 63.200 0.257 0.000 1.008 103 S HN 0.916 nan 8.310 nan 0.000 0.478 104 R N 4.059 124.701 120.500 0.237 0.000 2.664 104 R HA 0.438 4.759 4.340 -0.033 0.000 0.266 104 R C -2.113 174.198 176.300 0.019 0.000 1.046 104 R CA -0.680 55.424 56.100 0.005 0.000 0.885 104 R CB 0.833 30.929 30.300 -0.341 0.000 1.254 104 R HN 0.606 nan 8.270 nan 0.000 0.465 105 L N 4.101 125.279 121.223 -0.076 0.000 2.280 105 L HA 0.449 4.770 4.340 -0.033 0.000 0.287 105 L C -1.147 175.665 176.870 -0.097 0.000 1.023 105 L CA -0.740 54.104 54.840 0.007 0.000 0.819 105 L CB 1.132 43.208 42.059 0.029 0.000 1.212 105 L HN 0.612 nan 8.230 nan 0.000 0.420 106 Y N 2.611 122.944 120.300 0.056 0.000 2.341 106 Y HA 0.528 5.056 4.550 -0.037 0.000 0.340 106 Y C 0.491 176.471 175.900 0.134 0.000 0.997 106 Y CA -0.338 57.789 58.100 0.046 0.000 1.149 106 Y CB 1.645 40.163 38.460 0.096 0.000 1.171 106 Y HN 0.570 nan 8.280 nan 0.000 0.494 107 A N 3.260 126.179 122.820 0.165 0.000 2.342 107 A HA 0.431 4.732 4.320 -0.033 0.000 0.323 107 A C -0.441 177.249 177.584 0.175 0.000 1.125 107 A CA -0.918 51.217 52.037 0.164 0.000 0.785 107 A CB 0.874 19.897 19.000 0.039 0.000 1.221 107 A HN 0.607 nan 8.150 nan 0.000 0.463 108 E N 1.473 121.876 120.200 0.339 0.000 2.652 108 E HA -0.100 4.230 4.350 -0.033 0.000 0.255 108 E C 1.213 177.963 176.600 0.250 0.000 0.952 108 E CA 0.658 57.267 56.400 0.349 0.000 0.947 108 E CB 0.539 30.591 29.700 0.587 0.000 0.912 108 E HN 0.802 nan 8.360 nan 0.000 0.489 109 E N 4.313 124.566 120.200 0.088 0.000 2.267 109 E HA -0.275 4.056 4.350 -0.033 0.000 0.197 109 E C 1.279 177.919 176.600 0.066 0.000 0.998 109 E CA 1.200 57.634 56.400 0.056 0.000 0.830 109 E CB -0.148 29.551 29.700 -0.002 0.000 0.751 109 E HN 0.345 nan 8.360 nan 0.000 0.491 110 R N 0.412 120.949 120.500 0.061 0.000 2.235 110 R HA -0.045 4.276 4.340 -0.033 0.000 0.213 110 R C -0.057 176.198 176.300 -0.075 0.000 1.059 110 R CA 0.578 56.655 56.100 -0.038 0.000 0.997 110 R CB -1.292 28.940 30.300 -0.114 0.000 0.884 110 R HN 0.168 nan 8.270 nan 0.000 0.462 111 Y N 3.423 123.736 120.300 0.021 0.000 2.480 111 Y HA 0.259 4.790 4.550 -0.032 0.000 0.341 111 Y C -1.771 174.131 175.900 0.004 0.000 1.031 111 Y CA -2.769 55.339 58.100 0.012 0.000 1.295 111 Y CB 0.541 39.011 38.460 0.018 0.000 1.162 111 Y HN 0.111 nan 8.280 nan 0.000 0.523 112 P HA 0.128 nan 4.420 nan 0.000 0.281 112 P C -0.641 176.707 177.300 0.081 0.000 1.252 112 P CA -0.089 63.053 63.100 0.070 0.000 0.778 112 P CB 1.239 32.959 31.700 0.033 0.000 0.895 113 I N 4.154 124.767 120.570 0.072 0.000 2.365 113 I HA 0.209 4.360 4.170 -0.033 0.000 0.291 113 I C 1.057 177.218 176.117 0.073 0.000 1.004 113 I CA -1.075 60.271 61.300 0.077 0.000 1.311 113 I CB 0.410 38.476 38.000 0.110 0.000 1.401 113 I HN 0.270 nan 8.210 nan 0.000 0.491 114 L N 8.880 130.145 121.223 0.069 0.000 2.562 114 L HA 0.050 4.371 4.340 -0.033 0.000 0.271 114 L C -0.753 176.169 176.870 0.087 0.000 1.167 114 L CA -1.031 53.848 54.840 0.064 0.000 0.917 114 L CB 0.109 42.198 42.059 0.049 0.000 1.187 114 L HN 0.412 nan 8.230 nan 0.000 0.482 115 P HA -0.249 nan 4.420 nan 0.000 0.217 115 P C 0.931 178.248 177.300 0.029 0.000 1.148 115 P CA 1.464 64.583 63.100 0.032 0.000 0.834 115 P CB 0.086 31.794 31.700 0.013 0.000 0.783 116 E N -0.589 119.633 120.200 0.038 0.000 2.204 116 E HA -0.215 4.116 4.350 -0.033 0.000 0.195 116 E C 2.202 178.834 176.600 0.053 0.000 0.990 116 E CA 1.041 57.458 56.400 0.027 0.000 0.821 116 E CB -1.436 28.278 29.700 0.024 0.000 0.750 116 E HN 0.416 nan 8.360 nan 0.000 0.477 117 Y N 0.893 121.172 120.300 -0.036 0.000 2.231 117 Y HA -0.060 4.471 4.550 -0.032 0.000 0.294 117 Y C 2.269 178.150 175.900 -0.031 0.000 1.120 117 Y CA 0.509 58.587 58.100 -0.038 0.000 1.141 117 Y CB -0.030 38.408 38.460 -0.037 0.000 1.022 117 Y HN -0.053 nan 8.280 nan 0.000 0.523 118 L N 1.363 122.582 121.223 -0.006 0.000 2.079 118 L HA -0.267 4.054 4.340 -0.033 0.000 0.210 118 L C 2.348 179.141 176.870 -0.129 0.000 1.081 118 L CA 2.045 56.833 54.840 -0.087 0.000 0.752 118 L CB -1.356 40.701 42.059 -0.002 0.000 0.896 118 L HN 0.502 nan 8.230 nan 0.000 0.433 119 Q N -1.733 118.010 119.800 -0.095 0.000 2.083 119 Q HA -0.184 4.137 4.340 -0.033 0.000 0.198 119 Q C 2.490 178.411 176.000 -0.131 0.000 0.969 119 Q CA 1.963 57.710 55.803 -0.093 0.000 0.838 119 Q CB 0.025 28.725 28.738 -0.064 0.000 0.900 119 Q HN 0.559 nan 8.270 nan 0.000 0.436 120 c N -0.357 118.141 118.600 -0.170 0.000 2.436 120 c HA -0.104 4.447 4.570 -0.033 0.000 0.277 120 c C 2.645 176.619 174.090 -0.195 0.000 1.241 120 c CA 0.723 56.938 56.329 -0.191 0.000 1.721 120 c CB -0.926 41.458 42.510 -0.209 0.000 2.043 120 c HN 0.431 nan 8.230 nan 0.000 0.472 121 V N 1.386 121.128 119.914 -0.287 0.000 2.287 121 V HA -0.272 3.828 4.120 -0.033 0.000 0.248 121 V C 2.520 178.555 176.094 -0.099 0.000 1.053 121 V CA 2.301 64.494 62.300 -0.179 0.000 1.027 121 V CB -0.774 30.852 31.823 -0.329 0.000 0.646 121 V HN 0.598 nan 8.190 nan 0.000 0.447 122 K N 0.178 120.505 120.400 -0.121 0.000 2.113 122 K HA -0.289 4.011 4.320 -0.033 0.000 0.208 122 K C 2.149 178.696 176.600 -0.088 0.000 1.047 122 K CA 2.301 58.536 56.287 -0.086 0.000 0.928 122 K CB -0.100 32.352 32.500 -0.079 0.000 0.716 122 K HN 0.647 nan 8.250 nan 0.000 0.446 123 E N -0.318 119.814 120.200 -0.113 0.000 2.340 123 E HA -0.035 4.296 4.350 -0.033 0.000 0.194 123 E C 1.558 178.050 176.600 -0.180 0.000 0.996 123 E CA 0.298 56.622 56.400 -0.126 0.000 0.869 123 E CB 0.283 29.910 29.700 -0.123 0.000 0.835 123 E HN 0.360 nan 8.360 nan 0.000 0.493 124 L N -0.977 120.104 121.223 -0.237 0.000 2.717 124 L HA 0.213 4.534 4.340 -0.033 0.000 0.239 124 L C 0.037 176.451 176.870 -0.759 0.000 1.086 124 L CA -0.043 54.509 54.840 -0.480 0.000 0.897 124 L CB 0.700 42.430 42.059 -0.550 0.000 1.214 124 L HN 0.062 nan 8.230 nan 0.000 0.508 125 Y N 0.035 120.288 120.300 -0.079 0.000 2.624 125 Y HA 0.325 4.853 4.550 -0.036 0.000 0.302 125 Y C 0.298 176.173 175.900 -0.042 0.000 0.939 125 Y CA -1.004 57.072 58.100 -0.039 0.000 1.116 125 Y CB 0.226 38.660 38.460 -0.043 0.000 1.173 125 Y HN -0.082 nan 8.280 nan 0.000 0.631 126 R N 0.652 121.169 120.500 0.030 0.000 2.500 126 R HA 0.169 4.490 4.340 -0.033 0.000 0.281 126 R C 1.379 177.710 176.300 0.051 0.000 0.953 126 R CA 2.062 58.172 56.100 0.018 0.000 1.108 126 R CB -0.091 30.210 30.300 0.002 0.000 0.901 126 R HN 0.847 nan 8.270 nan 0.000 0.410 127 G N 2.153 110.959 108.800 0.009 0.000 2.179 127 G HA2 -0.301 3.640 3.960 -0.033 0.000 0.260 127 G HA3 -0.301 3.640 3.960 -0.033 0.000 0.260 127 G C 0.841 175.699 174.900 -0.069 0.000 0.977 127 G CA 0.384 45.476 45.100 -0.012 0.000 0.641 127 G HN 0.837 nan 8.290 nan 0.000 0.533 128 G N -0.898 107.891 108.800 -0.019 0.000 2.471 128 G HA2 0.279 4.220 3.960 -0.033 0.000 0.219 128 G HA3 0.279 4.220 3.960 -0.033 0.000 0.219 128 G C 0.666 175.487 174.900 -0.131 0.000 1.125 128 G CA 1.194 46.272 45.100 -0.037 0.000 0.775 128 G HN 0.838 nan 8.290 nan 0.000 0.548 129 L N 0.411 121.542 121.223 -0.155 0.000 2.381 129 L HA 0.685 5.006 4.340 -0.033 0.000 0.274 129 L C -1.749 174.977 176.870 -0.239 0.000 0.988 129 L CA -0.612 54.135 54.840 -0.156 0.000 0.824 129 L CB 2.014 44.064 42.059 -0.015 0.000 1.263 129 L HN 0.042 nan 8.230 nan 0.000 0.410 130 E N 7.058 127.046 120.200 -0.353 0.000 2.256 130 E HA 0.615 4.946 4.350 -0.033 0.000 0.268 130 E C -2.688 173.795 176.600 -0.196 0.000 0.877 130 E CA -1.814 54.367 56.400 -0.364 0.000 0.757 130 E CB 2.515 31.783 29.700 -0.719 0.000 1.183 130 E HN 0.333 nan 8.360 nan 0.000 0.418 131 P HA 0.373 nan 4.420 nan 0.000 0.277 131 P C -0.772 176.494 177.300 -0.056 0.000 1.240 131 P CA -0.375 62.699 63.100 -0.043 0.000 0.798 131 P CB 1.264 32.949 31.700 -0.025 0.000 0.979 132 I N 1.165 121.664 120.570 -0.119 0.000 2.908 132 I HA 0.274 4.424 4.170 -0.033 0.000 0.300 132 I C -1.181 174.729 176.117 -0.346 0.000 1.385 132 I CA -0.943 60.207 61.300 -0.249 0.000 1.004 132 I CB 2.523 40.302 38.000 -0.368 0.000 1.309 132 I HN 0.174 nan 8.210 nan 0.000 0.449 133 N N 5.201 123.742 118.700 -0.265 0.000 2.469 133 N HA 0.261 4.981 4.740 -0.033 0.000 0.239 133 N C -0.404 175.026 175.510 -0.134 0.000 1.053 133 N CA 0.145 53.105 53.050 -0.149 0.000 0.937 133 N CB 0.269 38.721 38.487 -0.059 0.000 1.163 133 N HN 0.435 nan 8.380 nan 0.000 0.509 134 F N 1.257 121.240 119.950 0.054 0.000 2.437 134 F HA 0.191 4.698 4.527 -0.034 0.000 0.288 134 F C 2.145 177.969 175.800 0.039 0.000 1.085 134 F CA 0.234 58.261 58.000 0.045 0.000 1.430 134 F CB -0.178 38.858 39.000 0.060 0.000 1.120 134 F HN 0.490 nan 8.300 nan 0.000 0.556 135 Q N -0.189 119.749 119.800 0.229 0.000 2.112 135 Q HA -0.189 4.132 4.340 -0.033 0.000 0.206 135 Q C 1.619 177.674 176.000 0.092 0.000 0.987 135 Q CA 2.406 58.291 55.803 0.137 0.000 0.858 135 Q CB -0.433 28.361 28.738 0.094 0.000 0.905 135 Q HN 0.477 nan 8.270 nan 0.000 0.420 136 T N -4.894 109.704 114.554 0.074 0.000 3.043 136 T HA 0.566 4.896 4.350 -0.033 0.000 0.272 136 T C 0.380 175.108 174.700 0.047 0.000 0.990 136 T CA 0.138 62.268 62.100 0.051 0.000 0.897 136 T CB 1.133 70.020 68.868 0.032 0.000 1.111 136 T HN 0.136 nan 8.240 nan 0.000 0.529 137 A N 0.486 123.341 122.820 0.060 0.000 3.292 137 A HA 0.870 5.171 4.320 -0.033 0.000 0.231 137 A C 1.478 179.109 177.584 0.078 0.000 0.952 137 A CA 0.073 52.139 52.037 0.048 0.000 1.044 137 A CB -0.344 18.668 19.000 0.020 0.000 1.236 137 A HN 0.433 nan 8.150 nan 0.000 0.525 138 A N 0.021 122.916 122.820 0.126 0.000 1.972 138 A HA -0.092 4.208 4.320 -0.033 0.000 0.219 138 A C 1.585 179.248 177.584 0.131 0.000 1.169 138 A CA 2.028 54.184 52.037 0.199 0.000 0.635 138 A CB -0.266 18.840 19.000 0.177 0.000 0.810 138 A HN 0.471 nan 8.150 nan 0.000 0.446 139 D N -0.955 119.491 120.400 0.077 0.000 2.144 139 D HA -0.131 4.489 4.640 -0.033 0.000 0.200 139 D C 2.074 178.400 176.300 0.043 0.000 0.978 139 D CA 1.651 55.682 54.000 0.052 0.000 0.833 139 D CB -0.281 40.541 40.800 0.036 0.000 0.961 139 D HN 0.522 nan 8.370 nan 0.000 0.470 140 Q N 0.764 120.586 119.800 0.036 0.000 2.119 140 Q HA 0.024 4.345 4.340 -0.033 0.000 0.201 140 Q C 1.883 177.887 176.000 0.007 0.000 0.972 140 Q CA 1.654 57.468 55.803 0.018 0.000 0.847 140 Q CB -0.404 28.340 28.738 0.011 0.000 0.903 140 Q HN 0.164 nan 8.270 nan 0.000 0.433 141 A N 0.525 123.353 122.820 0.013 0.000 1.902 141 A HA -0.212 4.088 4.320 -0.033 0.000 0.217 141 A C 2.172 179.754 177.584 -0.003 0.000 1.181 141 A CA 1.666 53.682 52.037 -0.034 0.000 0.623 141 A CB -0.648 18.336 19.000 -0.028 0.000 0.818 141 A HN 0.418 nan 8.150 nan 0.000 0.443 142 R N -0.230 120.309 120.500 0.065 0.000 2.091 142 R HA -0.203 4.117 4.340 -0.033 0.000 0.238 142 R C 2.256 178.561 176.300 0.008 0.000 1.136 142 R CA 1.887 58.013 56.100 0.044 0.000 0.959 142 R CB -0.286 30.044 30.300 0.050 0.000 0.856 142 R HN 0.760 nan 8.270 nan 0.000 0.437 143 E N 0.341 120.548 120.200 0.013 0.000 2.077 143 E HA -0.206 4.124 4.350 -0.033 0.000 0.193 143 E C 2.029 178.639 176.600 0.016 0.000 0.989 143 E CA 1.237 57.647 56.400 0.015 0.000 0.800 143 E CB -0.096 29.615 29.700 0.017 0.000 0.746 143 E HN 0.397 nan 8.360 nan 0.000 0.452 144 L N 0.644 121.864 121.223 -0.003 0.000 2.017 144 L HA -0.196 4.124 4.340 -0.033 0.000 0.208 144 L C 2.623 179.501 176.870 0.014 0.000 1.073 144 L CA 1.072 55.918 54.840 0.010 0.000 0.745 144 L CB -0.368 41.677 42.059 -0.023 0.000 0.894 144 L HN 0.258 nan 8.230 nan 0.000 0.432 145 I N -0.190 120.300 120.570 -0.134 0.000 2.179 145 I HA -0.285 3.865 4.170 -0.033 0.000 0.242 145 I C 2.239 178.405 176.117 0.081 0.000 1.088 145 I CA 1.164 62.343 61.300 -0.202 0.000 1.357 145 I CB -0.432 37.318 38.000 -0.416 0.000 1.051 145 I HN 0.337 nan 8.210 nan 0.000 0.409 146 N N 0.699 119.427 118.700 0.047 0.000 2.166 146 N HA -0.163 4.557 4.740 -0.033 0.000 0.186 146 N C 2.057 177.614 175.510 0.078 0.000 1.019 146 N CA 1.853 54.942 53.050 0.065 0.000 0.856 146 N CB -0.459 38.049 38.487 0.035 0.000 0.993 146 N HN 0.411 nan 8.380 nan 0.000 0.426 147 S N -0.765 114.987 115.700 0.088 0.000 2.402 147 S HA -0.136 4.315 4.470 -0.033 0.000 0.229 147 S C 1.918 176.594 174.600 0.127 0.000 1.021 147 S CA 0.628 58.879 58.200 0.085 0.000 0.974 147 S CB -0.685 62.563 63.200 0.080 0.000 0.800 147 S HN 0.562 nan 8.310 nan 0.000 0.484 148 W N 2.305 123.632 121.300 0.045 0.000 2.379 148 W HA 0.021 4.681 4.660 0.001 0.000 0.307 148 W C 2.024 178.588 176.519 0.074 0.000 1.200 148 W CA 1.166 58.560 57.345 0.082 0.000 1.297 148 W CB -0.572 28.988 29.460 0.167 0.000 1.140 148 W HN 0.116 nan 8.180 nan 0.000 0.507 149 V N 0.975 120.876 119.914 -0.021 0.000 2.407 149 V HA -0.313 3.788 4.120 -0.033 0.000 0.248 149 V C 2.271 178.224 176.094 -0.235 0.000 1.055 149 V CA 2.422 64.573 62.300 -0.248 0.000 1.049 149 V CB -0.979 30.851 31.823 0.012 0.000 0.662 149 V HN 0.351 nan 8.190 nan 0.000 0.455 150 E N -0.179 119.950 120.200 -0.118 0.000 2.072 150 E HA -0.216 4.115 4.350 -0.033 0.000 0.191 150 E C 2.419 178.938 176.600 -0.135 0.000 0.985 150 E CA 1.400 57.737 56.400 -0.106 0.000 0.801 150 E CB -0.178 29.491 29.700 -0.052 0.000 0.750 150 E HN 0.495 nan 8.360 nan 0.000 0.452 151 S N -0.213 115.404 115.700 -0.137 0.000 2.368 151 S HA -0.132 4.318 4.470 -0.033 0.000 0.225 151 S C 1.933 176.415 174.600 -0.196 0.000 1.030 151 S CA 1.030 59.154 58.200 -0.127 0.000 0.999 151 S CB -0.088 63.070 63.200 -0.070 0.000 0.844 151 S HN 0.294 nan 8.310 nan 0.000 0.459 152 Q N 0.411 119.996 119.800 -0.359 0.000 2.369 152 Q HA 0.006 4.327 4.340 -0.033 0.000 0.206 152 Q C 1.654 177.499 176.000 -0.259 0.000 0.963 152 Q CA 1.335 56.910 55.803 -0.380 0.000 0.894 152 Q CB -0.493 27.812 28.738 -0.720 0.000 0.965 152 Q HN 0.795 nan 8.270 nan 0.000 0.475 153 T N -2.587 111.830 114.554 -0.228 0.000 3.214 153 T HA 0.155 4.486 4.350 -0.033 0.000 0.264 153 T C 0.256 174.870 174.700 -0.144 0.000 1.012 153 T CA -0.478 61.519 62.100 -0.172 0.000 0.901 153 T CB -0.066 68.702 68.868 -0.167 0.000 1.070 153 T HN 0.100 nan 8.240 nan 0.000 0.561 154 N N 1.621 120.245 118.700 -0.127 0.000 2.725 154 N HA -0.213 4.508 4.740 -0.033 0.000 0.251 154 N C 1.182 176.630 175.510 -0.103 0.000 1.031 154 N CA 1.094 54.084 53.050 -0.100 0.000 0.720 154 N CB -1.560 36.875 38.487 -0.086 0.000 0.930 154 N HN 1.039 nan 8.380 nan 0.000 0.543 155 G N -0.849 107.888 108.800 -0.105 0.000 2.189 155 G HA2 -0.349 3.591 3.960 -0.033 0.000 0.267 155 G HA3 -0.349 3.591 3.960 -0.033 0.000 0.267 155 G C 1.076 175.904 174.900 -0.119 0.000 0.975 155 G CA 0.473 45.517 45.100 -0.095 0.000 0.644 155 G HN 0.446 nan 8.290 nan 0.000 0.537 156 I N 0.415 120.886 120.570 -0.164 0.000 2.233 156 I HA 0.133 4.284 4.170 -0.033 0.000 0.243 156 I C 1.755 177.756 176.117 -0.192 0.000 1.093 156 I CA 1.069 62.223 61.300 -0.244 0.000 1.380 156 I CB -0.535 37.233 38.000 -0.388 0.000 1.067 156 I HN 0.211 nan 8.210 nan 0.000 0.413 157 I N 2.990 123.475 120.570 -0.143 0.000 2.306 157 I HA 0.182 4.332 4.170 -0.033 0.000 0.288 157 I C 0.104 176.186 176.117 -0.060 0.000 1.036 157 I CA -0.178 61.072 61.300 -0.083 0.000 1.221 157 I CB 0.328 38.290 38.000 -0.063 0.000 1.385 157 I HN 0.080 nan 8.210 nan 0.000 0.472 158 R N 5.329 125.804 120.500 -0.041 0.000 2.732 158 R HA 0.442 4.763 4.340 -0.033 0.000 0.278 158 R C -0.028 176.268 176.300 -0.007 0.000 0.976 158 R CA -1.029 55.056 56.100 -0.025 0.000 0.963 158 R CB 0.866 31.150 30.300 -0.027 0.000 1.150 158 R HN 0.520 nan 8.270 nan 0.000 0.478 159 N N 0.224 118.926 118.700 0.002 0.000 2.714 159 N HA -0.171 4.549 4.740 -0.033 0.000 0.252 159 N C 0.786 176.305 175.510 0.015 0.000 1.014 159 N CA 0.669 53.725 53.050 0.010 0.000 0.735 159 N CB -0.950 37.540 38.487 0.004 0.000 0.924 159 N HN 0.467 nan 8.380 nan 0.000 0.540 160 V N -0.410 119.519 119.914 0.026 0.000 2.594 160 V HA -0.090 4.010 4.120 -0.033 0.000 0.253 160 V C 1.070 177.188 176.094 0.039 0.000 1.069 160 V CA 1.540 63.862 62.300 0.037 0.000 1.082 160 V CB 0.102 31.962 31.823 0.061 0.000 0.680 160 V HN 0.358 nan 8.190 nan 0.000 0.469 161 L N 2.315 123.560 121.223 0.036 0.000 2.305 161 L HA 0.433 4.753 4.340 -0.033 0.000 0.284 161 L C -0.052 176.829 176.870 0.017 0.000 1.013 161 L CA -0.537 54.320 54.840 0.028 0.000 0.819 161 L CB 1.614 43.691 42.059 0.031 0.000 1.227 161 L HN 0.307 nan 8.230 nan 0.000 0.417 162 Q N 3.496 123.302 119.800 0.010 0.000 2.199 162 Q HA 0.548 4.869 4.340 -0.033 0.000 0.232 162 Q C -2.708 173.294 176.000 0.005 0.000 0.969 162 Q CA -1.939 53.868 55.803 0.006 0.000 0.925 162 Q CB 0.802 29.542 28.738 0.002 0.000 1.198 162 Q HN 0.230 nan 8.270 nan 0.000 0.494 166 V N 1.410 121.287 119.914 -0.063 0.000 2.823 166 V HA 0.988 5.088 4.120 -0.033 0.000 0.312 166 V C -1.139 174.919 176.094 -0.060 0.000 1.072 166 V CA -0.127 62.097 62.300 -0.126 0.000 0.937 166 V CB 1.550 33.301 31.823 -0.119 0.000 1.013 166 V HN 0.573 nan 8.190 nan 0.000 0.430 167 D N 1.093 121.443 120.400 -0.083 0.000 2.838 167 D HA 0.329 4.950 4.640 -0.033 0.000 0.334 167 D C 0.993 177.306 176.300 0.022 0.000 1.315 167 D CA 0.122 54.117 54.000 -0.007 0.000 0.917 167 D CB 0.832 41.623 40.800 -0.014 0.000 1.435 167 D HN 0.712 nan 8.370 nan 0.000 0.517 168 S N -1.268 114.459 115.700 0.045 0.000 2.440 168 S HA -0.235 4.216 4.470 -0.033 0.000 0.238 168 S C 1.248 175.887 174.600 0.065 0.000 1.010 168 S CA 1.213 59.456 58.200 0.071 0.000 0.972 168 S CB -0.471 62.761 63.200 0.053 0.000 0.774 168 S HN 0.418 nan 8.310 nan 0.000 0.501 169 Q N 1.293 121.107 119.800 0.023 0.000 2.360 169 Q HA 0.317 4.637 4.340 -0.033 0.000 0.202 169 Q C 0.100 176.095 176.000 -0.008 0.000 0.915 169 Q CA 0.201 56.018 55.803 0.022 0.000 0.943 169 Q CB 0.034 28.778 28.738 0.010 0.000 1.064 169 Q HN 0.467 nan 8.270 nan 0.000 0.511 170 T N 0.307 114.801 114.554 -0.099 0.000 2.888 170 T HA 0.276 4.606 4.350 -0.033 0.000 0.301 170 T C 0.904 175.535 174.700 -0.114 0.000 1.001 170 T CA 0.382 62.312 62.100 -0.284 0.000 1.147 170 T CB 1.356 69.735 68.868 -0.816 0.000 0.931 170 T HN 0.308 nan 8.240 nan 0.000 0.541 171 A N 3.792 126.571 122.820 -0.068 0.000 1.944 171 A HA 0.571 4.872 4.320 -0.033 0.000 0.209 171 A C 0.646 178.247 177.584 0.028 0.000 1.328 171 A CA 0.201 52.257 52.037 0.031 0.000 0.693 171 A CB 0.217 19.176 19.000 -0.070 0.000 0.994 171 A HN 0.714 nan 8.150 nan 0.000 0.485 172 M N -0.124 119.466 119.600 -0.017 0.000 2.421 172 M HA 0.549 5.009 4.480 -0.033 0.000 0.287 172 M C -2.327 174.029 176.300 0.092 0.000 1.183 172 M CA -0.403 54.953 55.300 0.092 0.000 0.916 172 M CB 2.412 35.001 32.600 -0.018 0.000 1.701 172 M HN -0.024 nan 8.290 nan 0.000 0.470 173 V N 4.429 124.478 119.914 0.224 0.000 2.540 173 V HA 0.552 4.653 4.120 -0.033 0.000 0.302 173 V C -1.186 175.062 176.094 0.257 0.000 1.035 173 V CA -0.809 61.611 62.300 0.200 0.000 0.873 173 V CB 1.823 33.779 31.823 0.221 0.000 0.992 173 V HN 0.755 nan 8.190 nan 0.000 0.428 174 L N 7.589 128.941 121.223 0.214 0.000 2.272 174 L HA 0.771 5.091 4.340 -0.033 0.000 0.289 174 L C -0.315 176.703 176.870 0.247 0.000 1.032 174 L CA -0.058 54.914 54.840 0.221 0.000 0.810 174 L CB 1.556 43.732 42.059 0.194 0.000 1.205 174 L HN 0.561 nan 8.230 nan 0.000 0.422 175 V N 2.519 122.610 119.914 0.294 0.000 2.555 175 V HA 0.643 4.743 4.120 -0.033 0.000 0.302 175 V C -0.636 175.638 176.094 0.300 0.000 1.038 175 V CA -0.680 61.802 62.300 0.303 0.000 0.887 175 V CB 1.639 33.690 31.823 0.380 0.000 0.991 175 V HN 0.925 nan 8.190 nan 0.000 0.434 176 N N 2.929 121.786 118.700 0.262 0.000 2.640 176 N HA 0.623 5.343 4.740 -0.033 0.000 0.262 176 N C -0.882 174.726 175.510 0.164 0.000 1.174 176 N CA 0.005 53.213 53.050 0.263 0.000 0.791 176 N CB 1.817 40.509 38.487 0.342 0.000 1.279 176 N HN 1.173 nan 8.380 nan 0.000 0.535 177 A N 2.957 125.840 122.820 0.105 0.000 2.365 177 A HA 0.784 5.085 4.320 -0.033 0.000 0.318 177 A C -1.046 176.521 177.584 -0.029 0.000 1.091 177 A CA -0.616 51.420 52.037 -0.001 0.000 0.763 177 A CB 1.339 20.335 19.000 -0.007 0.000 1.248 177 A HN 0.595 nan 8.150 nan 0.000 0.442 178 I N 1.568 122.112 120.570 -0.044 0.000 2.722 178 I HA 0.657 4.808 4.170 -0.033 0.000 0.295 178 I C -1.512 174.622 176.117 0.028 0.000 1.161 178 I CA -0.485 60.770 61.300 -0.075 0.000 1.032 178 I CB 2.309 40.254 38.000 -0.092 0.000 1.244 178 I HN 0.410 nan 8.210 nan 0.000 0.421 179 V N 7.262 127.160 119.914 -0.027 0.000 2.604 179 V HA 0.573 4.674 4.120 -0.033 0.000 0.305 179 V C -1.068 175.111 176.094 0.141 0.000 1.043 179 V CA -0.601 61.755 62.300 0.093 0.000 0.888 179 V CB 1.654 33.487 31.823 0.016 0.000 0.995 179 V HN 0.613 nan 8.190 nan 0.000 0.429 180 F N 4.642 124.606 119.950 0.024 0.000 2.565 180 F HA 0.857 5.371 4.527 -0.021 0.000 0.313 180 F C -0.679 175.096 175.800 -0.042 0.000 1.091 180 F CA -0.775 57.234 58.000 0.015 0.000 0.915 180 F CB 1.950 40.901 39.000 -0.081 0.000 1.208 180 F HN 0.404 nan 8.300 nan 0.000 0.453 181 K N 3.431 123.214 120.400 -1.029 0.000 2.581 181 K HA 0.692 4.993 4.320 -0.033 0.000 0.249 181 K C -1.188 174.742 176.600 -1.116 0.000 0.966 181 K CA -0.464 55.318 56.287 -0.842 0.000 0.811 181 K CB 1.805 34.098 32.500 -0.345 0.000 1.223 181 K HN 0.916 nan 8.250 nan 0.000 0.438 182 G N 2.798 111.003 108.800 -0.991 0.000 2.591 182 G HA2 0.539 4.480 3.960 -0.033 0.000 0.306 182 G HA3 0.539 4.480 3.960 -0.033 0.000 0.306 182 G C -1.758 173.046 174.900 -0.159 0.000 1.334 182 G CA -0.693 44.055 45.100 -0.586 0.000 0.981 182 G HN 0.452 nan 8.290 nan 0.000 0.491 183 L N 1.449 122.695 121.223 0.037 0.000 2.305 183 L HA 0.508 4.829 4.340 -0.033 0.000 0.281 183 L C -0.144 176.879 176.870 0.255 0.000 1.085 183 L CA -0.840 54.051 54.840 0.085 0.000 0.813 183 L CB 0.403 42.527 42.059 0.109 0.000 1.157 183 L HN 0.601 nan 8.230 nan 0.000 0.436 184 W N 3.091 124.546 121.300 0.258 0.000 2.126 184 W HA 0.109 4.760 4.660 -0.015 0.000 0.346 184 W C 1.453 178.037 176.519 0.109 0.000 1.279 184 W CA -0.372 57.047 57.345 0.122 0.000 1.259 184 W CB 0.537 30.035 29.460 0.064 0.000 1.133 184 W HN 0.603 nan 8.180 nan 0.000 0.592 185 E N 1.428 121.851 120.200 0.373 0.000 2.072 185 E HA -0.098 4.232 4.350 -0.033 0.000 0.190 185 E C -0.192 176.491 176.600 0.138 0.000 0.982 185 E CA 1.470 57.995 56.400 0.208 0.000 0.803 185 E CB 0.107 29.894 29.700 0.145 0.000 0.755 185 E HN 0.251 nan 8.360 nan 0.000 0.453 186 K N 0.475 120.941 120.400 0.110 0.000 2.367 186 K HA 0.566 4.866 4.320 -0.033 0.000 0.263 186 K C -0.924 175.646 176.600 -0.051 0.000 1.000 186 K CA -0.389 55.884 56.287 -0.025 0.000 0.891 186 K CB 1.836 34.252 32.500 -0.141 0.000 1.117 186 K HN 0.142 nan 8.250 nan 0.000 0.443 187 A N 3.431 126.264 122.820 0.021 0.000 2.407 187 A HA 0.383 4.684 4.320 -0.033 0.000 0.248 187 A C -0.625 176.934 177.584 -0.042 0.000 1.082 187 A CA -0.187 51.914 52.037 0.106 0.000 0.785 187 A CB 0.016 19.100 19.000 0.140 0.000 1.020 187 A HN 0.576 nan 8.150 nan 0.000 0.489 188 F N 0.954 120.922 119.950 0.030 0.000 2.379 188 F HA 0.349 4.856 4.527 -0.035 0.000 0.332 188 F C 0.934 176.745 175.800 0.018 0.000 1.096 188 F CA 0.066 58.049 58.000 -0.029 0.000 1.105 188 F CB 1.387 40.368 39.000 -0.032 0.000 1.189 188 F HN 0.451 nan 8.300 nan 0.000 0.515 189 K N 1.904 122.415 120.400 0.185 0.000 2.205 189 K HA 0.094 4.394 4.320 -0.033 0.000 0.279 189 K C 0.174 176.856 176.600 0.136 0.000 1.027 189 K CA -0.518 55.846 56.287 0.128 0.000 0.932 189 K CB 0.985 33.536 32.500 0.084 0.000 1.032 189 K HN 0.535 nan 8.250 nan 0.000 0.466 190 D N 2.371 122.835 120.400 0.107 0.000 2.149 190 D HA -0.225 4.396 4.640 -0.033 0.000 0.198 190 D C 1.572 177.918 176.300 0.078 0.000 0.990 190 D CA 1.532 55.583 54.000 0.085 0.000 0.839 190 D CB 0.195 41.033 40.800 0.064 0.000 0.948 190 D HN 0.724 nan 8.370 nan 0.000 0.460 191 E N 0.497 120.742 120.200 0.075 0.000 2.265 191 E HA -0.168 4.162 4.350 -0.033 0.000 0.196 191 E C 0.771 177.423 176.600 0.087 0.000 0.996 191 E CA 0.996 57.437 56.400 0.069 0.000 0.832 191 E CB -0.051 29.684 29.700 0.059 0.000 0.756 191 E HN 0.109 nan 8.360 nan 0.000 0.491 192 D N 0.880 121.352 120.400 0.121 0.000 2.349 192 D HA 0.017 4.638 4.640 -0.033 0.000 0.215 192 D C -0.065 176.332 176.300 0.162 0.000 1.016 192 D CA 0.505 54.608 54.000 0.172 0.000 0.870 192 D CB 0.268 41.229 40.800 0.268 0.000 0.917 192 D HN 0.069 nan 8.370 nan 0.000 0.524 193 T N 1.753 116.378 114.554 0.118 0.000 2.832 193 T HA 0.355 4.685 4.350 -0.033 0.000 0.296 193 T C 0.277 175.018 174.700 0.068 0.000 0.968 193 T CA -0.355 61.798 62.100 0.088 0.000 1.107 193 T CB 1.168 70.066 68.868 0.049 0.000 0.916 193 T HN 0.151 nan 8.240 nan 0.000 0.517 194 Q N 0.946 120.786 119.800 0.068 0.000 2.522 194 Q HA 0.693 5.013 4.340 -0.033 0.000 0.285 194 Q C -1.352 174.677 176.000 0.047 0.000 0.982 194 Q CA -1.406 54.427 55.803 0.049 0.000 0.805 194 Q CB 1.496 30.259 28.738 0.043 0.000 1.457 194 Q HN 0.620 nan 8.270 nan 0.000 0.394 195 A N 2.862 125.703 122.820 0.034 0.000 2.548 195 A HA 0.441 4.741 4.320 -0.033 0.000 0.247 195 A C -0.335 177.271 177.584 0.036 0.000 1.067 195 A CA 0.385 52.441 52.037 0.033 0.000 0.757 195 A CB -0.174 18.839 19.000 0.022 0.000 0.996 195 A HN 0.669 nan 8.150 nan 0.000 0.504 196 M N 3.934 123.564 119.600 0.050 0.000 2.484 196 M HA 0.378 4.839 4.480 -0.033 0.000 0.289 196 M C -2.673 173.666 176.300 0.065 0.000 1.206 196 M CA -1.844 53.480 55.300 0.040 0.000 0.892 196 M CB 2.842 35.463 32.600 0.034 0.000 1.712 196 M HN 0.440 nan 8.290 nan 0.000 0.462 197 P HA 0.173 nan 4.420 nan 0.000 0.271 197 P C -1.472 175.897 177.300 0.116 0.000 1.216 197 P CA 0.079 63.221 63.100 0.069 0.000 0.776 197 P CB 0.520 32.233 31.700 0.021 0.000 0.881 198 F N 3.486 123.444 119.950 0.013 0.000 2.460 198 F HA 0.408 4.917 4.527 -0.031 0.000 0.341 198 F C 0.560 176.383 175.800 0.039 0.000 1.130 198 F CA -1.403 56.619 58.000 0.036 0.000 0.962 198 F CB 1.523 40.546 39.000 0.038 0.000 1.171 198 F HN 0.114 nan 8.300 nan 0.000 0.436 199 R N 5.271 125.707 120.500 -0.107 0.000 2.441 199 R HA 0.278 4.599 4.340 -0.033 0.000 0.300 199 R C -0.094 176.271 176.300 0.108 0.000 1.284 199 R CA 0.146 56.243 56.100 -0.005 0.000 1.069 199 R CB -0.207 30.040 30.300 -0.087 0.000 1.087 199 R HN 0.684 nan 8.270 nan 0.000 0.519 200 V N 2.470 122.537 119.914 0.255 0.000 2.307 200 V HA -0.101 4.000 4.120 -0.033 0.000 0.245 200 V C 1.184 177.364 176.094 0.143 0.000 1.045 200 V CA 2.127 64.586 62.300 0.265 0.000 1.024 200 V CB -0.559 31.382 31.823 0.197 0.000 0.651 200 V HN 0.963 nan 8.190 nan 0.000 0.449 201 T N -4.294 110.314 114.554 0.091 0.000 2.612 201 T HA 0.267 4.598 4.350 -0.033 0.000 0.296 201 T C 0.663 175.380 174.700 0.030 0.000 1.148 201 T CA 0.054 62.187 62.100 0.055 0.000 1.077 201 T CB 1.990 70.888 68.868 0.050 0.000 1.591 201 T HN 0.061 nan 8.240 nan 0.000 0.479 202 E N -0.143 120.068 120.200 0.018 0.000 2.152 202 E HA -0.092 4.239 4.350 -0.033 0.000 0.192 202 E C 1.665 178.270 176.600 0.009 0.000 0.983 202 E CA 1.024 57.427 56.400 0.005 0.000 0.818 202 E CB 0.022 29.723 29.700 0.002 0.000 0.758 202 E HN 0.522 nan 8.360 nan 0.000 0.467 203 Q N 0.081 119.891 119.800 0.017 0.000 2.384 203 Q HA 0.148 4.468 4.340 -0.033 0.000 0.207 203 Q C -0.288 175.726 176.000 0.024 0.000 0.904 203 Q CA 0.281 56.094 55.803 0.017 0.000 0.933 203 Q CB 0.934 29.682 28.738 0.016 0.000 1.077 203 Q HN 0.094 nan 8.270 nan 0.000 0.522 204 E N 0.133 120.354 120.200 0.035 0.000 2.191 204 E HA 0.413 4.743 4.350 -0.033 0.000 0.263 204 E C -1.275 175.362 176.600 0.063 0.000 0.881 204 E CA -0.397 56.031 56.400 0.047 0.000 0.757 204 E CB 1.179 30.913 29.700 0.057 0.000 1.147 204 E HN -0.102 nan 8.360 nan 0.000 0.414 205 S N 4.984 120.718 115.700 0.056 0.000 2.622 205 S HA 0.249 4.699 4.470 -0.033 0.000 0.283 205 S C -0.922 173.723 174.600 0.075 0.000 1.197 205 S CA -0.790 57.449 58.200 0.065 0.000 1.146 205 S CB 0.385 63.604 63.200 0.032 0.000 1.007 205 S HN 0.500 nan 8.310 nan 0.000 0.478 206 K N 4.827 125.297 120.400 0.118 0.000 2.211 206 K HA 0.513 4.813 4.320 -0.033 0.000 0.275 206 K C -2.849 173.809 176.600 0.098 0.000 1.024 206 K CA -2.153 54.189 56.287 0.092 0.000 0.887 206 K CB 0.789 33.336 32.500 0.078 0.000 1.084 206 K HN 0.277 nan 8.250 nan 0.000 0.463 207 P HA 0.033 nan 4.420 nan 0.000 0.276 207 P C -1.199 176.123 177.300 0.037 0.000 1.235 207 P CA -0.491 62.639 63.100 0.051 0.000 0.772 207 P CB 1.093 32.811 31.700 0.029 0.000 0.871 208 V N 0.652 120.597 119.914 0.050 0.000 3.078 208 V HA 0.475 4.576 4.120 -0.033 0.000 0.311 208 V C -0.812 175.298 176.094 0.028 0.000 1.138 208 V CA -1.057 61.252 62.300 0.016 0.000 1.007 208 V CB 2.256 34.071 31.823 -0.012 0.000 1.045 208 V HN 0.150 nan 8.190 nan 0.000 0.432 209 Q N 2.483 122.285 119.800 0.003 0.000 2.307 209 Q HA 0.406 4.727 4.340 -0.033 0.000 0.261 209 Q C -0.638 175.373 176.000 0.018 0.000 1.051 209 Q CA 0.125 55.934 55.803 0.010 0.000 0.911 209 Q CB 1.036 29.770 28.738 -0.008 0.000 1.227 209 Q HN 0.836 nan 8.270 nan 0.000 0.418 210 M N 3.924 123.556 119.600 0.054 0.000 2.149 210 M HA 0.338 4.799 4.480 -0.033 0.000 0.342 210 M C -0.824 175.519 176.300 0.072 0.000 1.068 210 M CA 0.044 55.396 55.300 0.086 0.000 0.991 210 M CB 0.856 33.551 32.600 0.159 0.000 1.596 210 M HN 0.508 nan 8.290 nan 0.000 0.439 211 M N 4.074 123.647 119.600 -0.046 0.000 2.255 211 M HA 0.361 4.821 4.480 -0.033 0.000 0.336 211 M C -1.163 175.192 176.300 0.091 0.000 1.135 211 M CA -0.401 54.820 55.300 -0.131 0.000 1.145 211 M CB 1.027 33.199 32.600 -0.712 0.000 1.473 211 M HN 0.686 nan 8.290 nan 0.000 0.462 212 Y N 1.725 122.090 120.300 0.108 0.000 2.513 212 Y HA 0.518 5.048 4.550 -0.033 0.000 0.340 212 Y C -1.443 174.524 175.900 0.112 0.000 1.055 212 Y CA -0.654 57.445 58.100 -0.001 0.000 1.020 212 Y CB 1.667 40.019 38.460 -0.179 0.000 1.301 212 Y HN 0.761 nan 8.280 nan 0.000 0.453 213 Q N 4.967 124.228 119.800 -0.899 0.000 2.647 213 Q HA 0.596 4.917 4.340 -0.033 0.000 0.283 213 Q C -2.345 173.143 176.000 -0.853 0.000 0.943 213 Q CA -0.971 54.297 55.803 -0.892 0.000 0.813 213 Q CB 2.090 30.427 28.738 -0.668 0.000 1.477 213 Q HN 0.731 nan 8.270 nan 0.000 0.393 214 I N 1.081 121.303 120.570 -0.580 0.000 2.433 214 I HA 0.851 5.002 4.170 -0.033 0.000 0.292 214 I C 0.012 175.991 176.117 -0.230 0.000 1.001 214 I CA -0.623 60.486 61.300 -0.318 0.000 1.119 214 I CB 1.978 39.850 38.000 -0.213 0.000 1.289 214 I HN 0.862 nan 8.210 nan 0.000 0.438 215 G N 5.041 113.748 108.800 -0.154 0.000 2.645 215 G HA2 0.535 4.476 3.960 -0.033 0.000 0.292 215 G HA3 0.535 4.476 3.960 -0.033 0.000 0.292 215 G C -2.148 172.439 174.900 -0.522 0.000 1.415 215 G CA -0.680 44.179 45.100 -0.401 0.000 0.785 215 G HN 0.339 nan 8.290 nan 0.000 0.483 216 L N 0.551 121.321 121.223 -0.755 0.000 2.257 216 L HA 0.819 5.140 4.340 -0.033 0.000 0.290 216 L C -1.427 174.944 176.870 -0.832 0.000 1.044 216 L CA -0.678 53.837 54.840 -0.541 0.000 0.810 216 L CB -0.273 41.566 42.059 -0.366 0.000 1.193 216 L HN 0.343 nan 8.230 nan 0.000 0.425 217 F N 3.230 123.090 119.950 -0.149 0.000 2.599 217 F HA 0.580 5.086 4.527 -0.034 0.000 0.311 217 F C 0.193 175.917 175.800 -0.127 0.000 1.076 217 F CA -1.032 56.870 58.000 -0.163 0.000 0.937 217 F CB 1.459 40.319 39.000 -0.234 0.000 1.282 217 F HN 0.207 nan 8.300 nan 0.000 0.460 218 R N 1.412 121.969 120.500 0.095 0.000 2.389 218 R HA 0.587 4.908 4.340 -0.033 0.000 0.295 218 R C -1.018 175.284 176.300 0.002 0.000 1.075 218 R CA -0.438 55.682 56.100 0.033 0.000 1.005 218 R CB 1.592 31.909 30.300 0.029 0.000 0.987 218 R HN 0.490 nan 8.270 nan 0.000 0.452 219 V N 0.948 120.862 119.914 0.001 0.000 3.049 219 V HA 0.795 4.895 4.120 -0.033 0.000 0.309 219 V C -1.575 174.530 176.094 0.017 0.000 1.148 219 V CA -0.566 61.724 62.300 -0.018 0.000 0.990 219 V CB 2.258 34.078 31.823 -0.005 0.000 1.039 219 V HN 0.906 nan 8.190 nan 0.000 0.430 220 A N 3.181 126.017 122.820 0.026 0.000 2.422 220 A HA 0.825 5.125 4.320 -0.033 0.000 0.302 220 A C -0.652 176.946 177.584 0.024 0.000 1.041 220 A CA -0.242 51.814 52.037 0.031 0.000 0.708 220 A CB 2.091 21.118 19.000 0.045 0.000 1.257 220 A HN 1.153 nan 8.150 nan 0.000 0.414 221 S N 2.228 117.935 115.700 0.012 0.000 2.406 221 S HA 0.426 4.877 4.470 -0.033 0.000 0.224 221 S C -0.528 174.050 174.600 -0.037 0.000 1.426 221 S CA -0.394 57.803 58.200 -0.004 0.000 1.179 221 S CB -0.649 62.561 63.200 0.016 0.000 1.042 221 S HN 0.576 nan 8.310 nan 0.000 0.479 222 M N 3.779 123.322 119.600 -0.095 0.000 2.455 222 M HA 0.276 4.736 4.480 -0.033 0.000 0.331 222 M C 1.293 177.535 176.300 -0.096 0.000 1.481 222 M CA -0.141 55.089 55.300 -0.117 0.000 1.362 222 M CB 0.712 33.155 32.600 -0.260 0.000 1.564 222 M HN 0.642 nan 8.290 nan 0.000 0.458 223 A N 1.606 124.397 122.820 -0.049 0.000 1.969 223 A HA -0.117 4.184 4.320 -0.033 0.000 0.218 223 A C 2.244 179.809 177.584 -0.031 0.000 1.169 223 A CA 1.814 53.829 52.037 -0.036 0.000 0.635 223 A CB -0.597 18.392 19.000 -0.019 0.000 0.810 223 A HN 0.804 nan 8.150 nan 0.000 0.445 224 S N 0.179 115.866 115.700 -0.021 0.000 2.399 224 S HA -0.139 4.312 4.470 -0.033 0.000 0.231 224 S C 1.310 175.905 174.600 -0.009 0.000 1.022 224 S CA 1.358 59.557 58.200 -0.001 0.000 0.983 224 S CB -0.295 62.920 63.200 0.025 0.000 0.803 224 S HN 0.588 nan 8.310 nan 0.000 0.480 225 E N 1.075 121.241 120.200 -0.056 0.000 2.474 225 E HA 0.108 4.439 4.350 -0.033 0.000 0.194 225 E C -0.181 176.358 176.600 -0.101 0.000 1.041 225 E CA 0.049 56.393 56.400 -0.094 0.000 0.874 225 E CB -0.125 29.406 29.700 -0.282 0.000 0.914 225 E HN 0.479 nan 8.360 nan 0.000 0.498 226 K N 0.264 120.616 120.400 -0.080 0.000 3.150 226 K HA -0.196 4.104 4.320 -0.033 0.000 0.267 226 K C 0.124 176.679 176.600 -0.076 0.000 1.028 226 K CA 0.904 57.155 56.287 -0.061 0.000 0.753 226 K CB -2.443 30.036 32.500 -0.034 0.000 1.288 226 K HN 0.398 nan 8.250 nan 0.000 0.473 227 M N -2.804 116.726 119.600 -0.116 0.000 2.643 227 M HA 0.509 4.969 4.480 -0.033 0.000 0.276 227 M C -1.445 174.792 176.300 -0.104 0.000 1.200 227 M CA -0.993 54.239 55.300 -0.114 0.000 0.863 227 M CB 2.059 34.554 32.600 -0.176 0.000 1.711 227 M HN -0.044 nan 8.290 nan 0.000 0.492 228 K N 1.320 121.708 120.400 -0.021 0.000 2.318 228 K HA 0.848 5.148 4.320 -0.033 0.000 0.249 228 K C -1.527 175.203 176.600 0.217 0.000 0.942 228 K CA -0.630 55.716 56.287 0.098 0.000 0.808 228 K CB 2.780 35.404 32.500 0.207 0.000 1.189 228 K HN 0.654 nan 8.250 nan 0.000 0.428 229 I N 2.964 123.628 120.570 0.157 0.000 2.465 229 I HA 0.303 4.453 4.170 -0.033 0.000 0.291 229 I C -1.267 174.795 176.117 -0.093 0.000 1.014 229 I CA -1.118 60.241 61.300 0.099 0.000 1.093 229 I CB 1.701 39.750 38.000 0.081 0.000 1.267 229 I HN 0.329 nan 8.210 nan 0.000 0.431 230 L N 6.596 127.578 121.223 -0.402 0.000 2.346 230 L HA 0.501 4.821 4.340 -0.033 0.000 0.276 230 L C -0.466 176.170 176.870 -0.390 0.000 1.006 230 L CA -0.021 54.401 54.840 -0.697 0.000 0.817 230 L CB 1.697 42.740 42.059 -1.694 0.000 1.272 230 L HN 0.623 nan 8.230 nan 0.000 0.421 231 E N 5.497 125.542 120.200 -0.258 0.000 2.129 231 E HA 0.428 4.758 4.350 -0.033 0.000 0.268 231 E C -1.755 174.745 176.600 -0.167 0.000 0.900 231 E CA -0.558 55.767 56.400 -0.125 0.000 0.755 231 E CB 1.009 30.703 29.700 -0.010 0.000 1.117 231 E HN 0.725 nan 8.360 nan 0.000 0.410 232 L N 6.774 127.870 121.223 -0.213 0.000 2.294 232 L HA 0.436 4.757 4.340 -0.033 0.000 0.283 232 L C -2.299 174.547 176.870 -0.040 0.000 1.015 232 L CA -2.264 52.395 54.840 -0.301 0.000 0.831 232 L CB 1.481 43.076 42.059 -0.773 0.000 1.217 232 L HN 0.430 nan 8.230 nan 0.000 0.420 233 P HA 0.165 nan 4.420 nan 0.000 0.275 233 P C -0.729 176.699 177.300 0.213 0.000 1.227 233 P CA -0.035 63.160 63.100 0.158 0.000 0.781 233 P CB 0.514 32.306 31.700 0.152 0.000 0.906 234 F N 1.015 121.174 119.950 0.348 0.000 2.378 234 F HA 0.512 5.026 4.527 -0.021 0.000 0.325 234 F C 1.318 177.268 175.800 0.249 0.000 1.097 234 F CA -0.287 57.905 58.000 0.320 0.000 1.079 234 F CB 0.389 39.528 39.000 0.230 0.000 1.240 234 F HN 0.287 nan 8.300 nan 0.000 0.519 238 T N -2.203 112.431 114.554 0.133 0.000 2.990 238 T HA 0.568 4.898 4.350 -0.033 0.000 0.250 238 T C 0.778 175.486 174.700 0.014 0.000 1.041 238 T CA 0.161 62.287 62.100 0.043 0.000 1.010 238 T CB 0.356 69.296 68.868 0.121 0.000 1.003 238 T HN 0.158 nan 8.240 nan 0.000 0.499 239 M N 1.315 121.002 119.600 0.144 0.000 2.575 239 M HA 0.618 5.079 4.480 -0.033 0.000 0.284 239 M C -1.357 175.204 176.300 0.435 0.000 1.253 239 M CA -0.839 54.581 55.300 0.201 0.000 0.861 239 M CB 2.822 35.463 32.600 0.067 0.000 1.733 239 M HN 0.228 nan 8.290 nan 0.000 0.462 240 S N 1.016 116.983 115.700 0.445 0.000 2.570 240 S HA 0.756 5.206 4.470 -0.033 0.000 0.270 240 S C -1.254 173.598 174.600 0.420 0.000 1.149 240 S CA -1.008 57.438 58.200 0.410 0.000 0.837 240 S CB 2.145 65.475 63.200 0.217 0.000 1.124 240 S HN 0.869 nan 8.310 nan 0.000 0.465 241 M N 2.413 122.199 119.600 0.309 0.000 2.268 241 M HA 0.563 5.023 4.480 -0.033 0.000 0.344 241 M C -1.970 174.439 176.300 0.181 0.000 1.106 241 M CA -0.861 54.643 55.300 0.340 0.000 1.010 241 M CB 0.861 33.703 32.600 0.404 0.000 1.649 241 M HN 0.763 nan 8.290 nan 0.000 0.443 242 L N 5.328 126.680 121.223 0.215 0.000 2.307 242 L HA 0.622 4.943 4.340 -0.033 0.000 0.284 242 L C -1.054 175.921 176.870 0.175 0.000 1.023 242 L CA -0.945 53.984 54.840 0.148 0.000 0.810 242 L CB 1.849 44.029 42.059 0.201 0.000 1.231 242 L HN 0.428 nan 8.230 nan 0.000 0.423 243 V N 4.740 124.690 119.914 0.059 0.000 2.378 243 V HA 0.366 4.466 4.120 -0.033 0.000 0.288 243 V C -0.363 175.856 176.094 0.208 0.000 1.016 243 V CA -0.475 61.890 62.300 0.108 0.000 0.840 243 V CB 1.796 33.544 31.823 -0.124 0.000 0.994 243 V HN 0.417 nan 8.190 nan 0.000 0.431 244 L N 6.281 127.680 121.223 0.293 0.000 2.262 244 L HA 0.547 4.868 4.340 -0.033 0.000 0.288 244 L C -0.511 176.511 176.870 0.253 0.000 1.035 244 L CA -0.045 54.951 54.840 0.260 0.000 0.820 244 L CB 1.295 43.514 42.059 0.266 0.000 1.204 244 L HN 0.521 nan 8.230 nan 0.000 0.424 245 L N 6.906 128.234 121.223 0.175 0.000 2.298 245 L HA 0.693 5.013 4.340 -0.033 0.000 0.284 245 L C -2.422 174.453 176.870 0.008 0.000 1.013 245 L CA -1.679 53.168 54.840 0.013 0.000 0.824 245 L CB 1.460 43.306 42.059 -0.356 0.000 1.221 245 L HN 0.279 nan 8.230 nan 0.000 0.418 246 P HA 0.160 nan 4.420 nan 0.000 0.271 246 P C -0.394 176.994 177.300 0.148 0.000 1.216 246 P CA -0.111 63.050 63.100 0.103 0.000 0.776 246 P CB 0.758 32.546 31.700 0.146 0.000 0.881 247 D N 1.228 121.650 120.400 0.037 0.000 2.084 247 D HA -0.096 4.525 4.640 -0.033 0.000 0.196 247 D C 0.104 176.363 176.300 -0.069 0.000 0.985 247 D CA 1.330 55.329 54.000 -0.002 0.000 0.826 247 D CB -0.168 40.610 40.800 -0.036 0.000 0.978 247 D HN 0.542 nan 8.370 nan 0.000 0.456 248 E N 0.794 120.950 120.200 -0.073 0.000 2.344 248 E HA 0.162 4.492 4.350 -0.033 0.000 0.270 248 E C -0.193 176.276 176.600 -0.219 0.000 1.021 248 E CA -0.342 55.979 56.400 -0.131 0.000 0.887 248 E CB 1.975 31.635 29.700 -0.067 0.000 0.997 248 E HN -0.151 nan 8.360 nan 0.000 0.429 249 V N 4.258 123.957 119.914 -0.358 0.000 2.673 249 V HA -0.058 4.043 4.120 -0.033 0.000 0.303 249 V C 0.406 176.418 176.094 -0.137 0.000 1.046 249 V CA 1.106 63.152 62.300 -0.423 0.000 1.126 249 V CB 0.541 32.146 31.823 -0.364 0.000 0.934 249 V HN 1.033 nan 8.190 nan 0.000 0.487 250 S N 2.911 118.596 115.700 -0.025 0.000 3.641 250 S HA -0.150 4.300 4.470 -0.033 0.000 0.346 250 S C 0.783 175.406 174.600 0.039 0.000 1.074 250 S CA 0.908 59.129 58.200 0.035 0.000 1.026 250 S CB -2.082 61.127 63.200 0.015 0.000 0.908 250 S HN 2.177 nan 8.310 nan 0.000 0.479 251 G N -0.580 108.252 108.800 0.052 0.000 3.434 251 G HA2 0.450 4.390 3.960 -0.033 0.000 0.258 251 G HA3 0.450 4.390 3.960 -0.033 0.000 0.258 251 G C 0.735 175.692 174.900 0.096 0.000 1.128 251 G CA 0.241 45.373 45.100 0.052 0.000 0.792 251 G HN 0.588 nan 8.290 nan 0.000 0.539 252 L N 0.126 121.425 121.223 0.126 0.000 2.093 252 L HA 0.067 4.388 4.340 -0.033 0.000 0.208 252 L C 2.474 179.441 176.870 0.163 0.000 1.085 252 L CA 1.508 56.447 54.840 0.165 0.000 0.755 252 L CB -0.068 42.099 42.059 0.181 0.000 0.904 252 L HN 0.119 nan 8.230 nan 0.000 0.435 253 E N -0.201 120.074 120.200 0.125 0.000 2.048 253 E HA -0.300 4.030 4.350 -0.033 0.000 0.202 253 E C 2.107 178.777 176.600 0.116 0.000 1.021 253 E CA 1.976 58.442 56.400 0.111 0.000 0.825 253 E CB -0.226 29.519 29.700 0.075 0.000 0.756 253 E HN 0.654 nan 8.360 nan 0.000 0.454 254 Q N -0.082 119.777 119.800 0.098 0.000 2.061 254 Q HA -0.188 4.133 4.340 -0.033 0.000 0.204 254 Q C 2.361 178.441 176.000 0.133 0.000 0.984 254 Q CA 1.311 57.172 55.803 0.096 0.000 0.846 254 Q CB -0.286 28.495 28.738 0.071 0.000 0.902 254 Q HN 0.168 nan 8.270 nan 0.000 0.421 255 L N 1.371 122.685 121.223 0.150 0.000 2.042 255 L HA -0.210 4.110 4.340 -0.033 0.000 0.210 255 L C 1.788 178.820 176.870 0.269 0.000 1.076 255 L CA 1.892 56.851 54.840 0.199 0.000 0.749 255 L CB -0.334 41.834 42.059 0.182 0.000 0.893 255 L HN 0.159 nan 8.230 nan 0.000 0.432 256 E N -1.101 119.270 120.200 0.285 0.000 2.150 256 E HA -0.140 4.190 4.350 -0.033 0.000 0.193 256 E C 2.102 178.867 176.600 0.274 0.000 0.985 256 E CA 1.119 57.750 56.400 0.385 0.000 0.814 256 E CB -0.049 29.899 29.700 0.413 0.000 0.752 256 E HN 0.506 nan 8.360 nan 0.000 0.466 257 S N 0.918 116.726 115.700 0.181 0.000 2.423 257 S HA -0.092 4.358 4.470 -0.033 0.000 0.231 257 S C 1.813 176.474 174.600 0.102 0.000 1.014 257 S CA 0.867 59.138 58.200 0.119 0.000 0.965 257 S CB 0.021 63.273 63.200 0.086 0.000 0.785 257 S HN 0.381 nan 8.310 nan 0.000 0.495 258 I N -1.147 119.499 120.570 0.127 0.000 4.139 258 I HA 0.434 4.585 4.170 -0.033 0.000 0.335 258 I C 0.321 176.455 176.117 0.028 0.000 1.327 258 I CA -0.307 61.045 61.300 0.086 0.000 1.112 258 I CB -0.858 37.216 38.000 0.124 0.000 1.058 258 I HN 0.117 nan 8.210 nan 0.000 0.396 259 I N 4.330 124.939 120.570 0.064 0.000 2.634 259 I HA 0.142 4.293 4.170 -0.033 0.000 0.284 259 I C -0.338 175.443 176.117 -0.561 0.000 1.124 259 I CA 0.279 61.483 61.300 -0.160 0.000 1.417 259 I CB 0.284 38.317 38.000 0.056 0.000 1.396 259 I HN 0.623 nan 8.210 nan 0.000 0.571 260 N N 4.792 122.925 118.700 -0.944 0.000 3.261 260 N HA 0.059 4.779 4.740 -0.033 0.000 0.248 260 N C 0.039 175.061 175.510 -0.813 0.000 1.498 260 N CA -0.712 51.720 53.050 -1.030 0.000 0.884 260 N CB 0.155 38.405 38.487 -0.396 0.000 1.428 260 N HN 0.490 nan 8.380 nan 0.000 0.517 261 F N 0.689 120.401 119.950 -0.397 0.000 2.043 261 F HA -0.235 4.273 4.527 -0.032 0.000 0.297 261 F C 1.796 177.477 175.800 -0.198 0.000 1.118 261 F CA 2.079 60.020 58.000 -0.099 0.000 1.202 261 F CB 0.059 39.070 39.000 0.017 0.000 0.965 261 F HN 0.625 nan 8.300 nan 0.000 0.482 262 E N 0.806 120.647 120.200 -0.599 0.000 2.058 262 E HA -0.221 4.109 4.350 -0.033 0.000 0.194 262 E C 2.054 178.279 176.600 -0.625 0.000 0.997 262 E CA 1.579 57.566 56.400 -0.689 0.000 0.801 262 E CB -0.269 29.183 29.700 -0.414 0.000 0.746 262 E HN 0.311 nan 8.360 nan 0.000 0.450 263 K N 0.151 120.139 120.400 -0.685 0.000 2.026 263 K HA -0.126 4.174 4.320 -0.033 0.000 0.208 263 K C 2.201 178.000 176.600 -1.335 0.000 1.048 263 K CA 0.777 56.408 56.287 -1.093 0.000 0.929 263 K CB -0.639 31.110 32.500 -1.251 0.000 0.713 263 K HN 0.140 nan 8.250 nan 0.000 0.439 264 L N 1.674 122.381 121.223 -0.858 0.000 2.042 264 L HA -0.152 4.169 4.340 -0.033 0.000 0.210 264 L C 2.042 178.826 176.870 -0.143 0.000 1.076 264 L CA 1.917 56.560 54.840 -0.328 0.000 0.749 264 L CB -0.901 41.173 42.059 0.026 0.000 0.893 264 L HN 0.145 nan 8.230 nan 0.000 0.432 265 T N -0.767 113.643 114.554 -0.240 0.000 2.777 265 T HA -0.217 4.113 4.350 -0.033 0.000 0.266 265 T C 1.686 176.311 174.700 -0.125 0.000 1.040 265 T CA 1.496 63.503 62.100 -0.155 0.000 1.141 265 T CB -0.195 68.490 68.868 -0.305 0.000 0.868 265 T HN 0.561 nan 8.240 nan 0.000 0.444 266 E N -0.121 119.938 120.200 -0.235 0.000 2.031 266 E HA -0.183 4.148 4.350 -0.033 0.000 0.193 266 E C 1.812 178.457 176.600 0.075 0.000 0.994 266 E CA 1.299 57.623 56.400 -0.126 0.000 0.800 266 E CB -0.129 29.441 29.700 -0.218 0.000 0.752 266 E HN 0.541 nan 8.360 nan 0.000 0.447 267 W N 1.025 122.316 121.300 -0.014 0.000 2.421 267 W HA -0.051 4.589 4.660 -0.034 0.000 0.270 267 W C 1.897 178.431 176.519 0.026 0.000 1.233 267 W CA 1.646 58.999 57.345 0.013 0.000 1.226 267 W CB -0.915 28.563 29.460 0.029 0.000 1.121 267 W HN 0.257 nan 8.180 nan 0.000 0.579 268 T N -2.817 111.876 114.554 0.233 0.000 3.266 268 T HA 0.232 4.563 4.350 -0.033 0.000 0.278 268 T C 0.570 175.332 174.700 0.103 0.000 1.010 268 T CA -0.085 62.113 62.100 0.162 0.000 0.909 268 T CB -0.428 68.540 68.868 0.166 0.000 1.122 268 T HN -0.073 nan 8.240 nan 0.000 0.536 269 S N 0.517 116.268 115.700 0.085 0.000 2.592 269 S HA 0.332 4.782 4.470 -0.033 0.000 0.271 269 S C 1.332 175.963 174.600 0.052 0.000 1.326 269 S CA -0.524 57.708 58.200 0.054 0.000 1.024 269 S CB 1.299 64.520 63.200 0.036 0.000 0.921 269 S HN 0.191 nan 8.310 nan 0.000 0.527 270 S N 1.934 117.658 115.700 0.040 0.000 2.440 270 S HA -0.150 4.301 4.470 -0.033 0.000 0.238 270 S C 1.536 176.155 174.600 0.031 0.000 1.010 270 S CA 1.631 59.851 58.200 0.034 0.000 0.972 270 S CB -0.753 62.463 63.200 0.026 0.000 0.774 270 S HN 0.835 nan 8.310 nan 0.000 0.501 271 N N 0.397 119.117 118.700 0.032 0.000 2.250 271 N HA -0.019 4.701 4.740 -0.033 0.000 0.181 271 N C 1.497 177.029 175.510 0.037 0.000 1.017 271 N CA 0.991 54.059 53.050 0.030 0.000 0.866 271 N CB -0.028 38.475 38.487 0.027 0.000 0.985 271 N HN 0.170 nan 8.380 nan 0.000 0.429 272 V N 1.312 121.257 119.914 0.051 0.000 2.446 272 V HA 0.010 4.111 4.120 -0.033 0.000 0.244 272 V C 1.063 177.189 176.094 0.053 0.000 1.039 272 V CA 0.863 63.200 62.300 0.062 0.000 1.045 272 V CB -0.180 31.702 31.823 0.098 0.000 0.681 272 V HN 0.300 nan 8.190 nan 0.000 0.459 273 M N 1.288 120.921 119.600 0.054 0.000 2.228 273 M HA 0.309 4.770 4.480 -0.033 0.000 0.351 273 M C -0.054 176.264 176.300 0.030 0.000 1.233 273 M CA 0.799 56.125 55.300 0.044 0.000 1.129 273 M CB 0.465 33.094 32.600 0.048 0.000 1.604 273 M HN 0.370 nan 8.290 nan 0.000 0.457 274 E N 1.990 122.204 120.200 0.023 0.000 2.292 274 E HA 0.259 4.590 4.350 -0.033 0.000 0.272 274 E C -1.229 175.376 176.600 0.009 0.000 0.881 274 E CA -0.463 55.946 56.400 0.015 0.000 0.754 274 E CB 1.936 31.645 29.700 0.015 0.000 1.201 274 E HN 0.605 nan 8.360 nan 0.000 0.425 275 E N 3.273 123.471 120.200 -0.003 0.000 2.344 275 E HA 0.246 4.577 4.350 -0.033 0.000 0.270 275 E C -0.448 176.140 176.600 -0.020 0.000 1.021 275 E CA 0.256 56.645 56.400 -0.018 0.000 0.887 275 E CB 1.054 30.730 29.700 -0.039 0.000 0.997 275 E HN 0.313 nan 8.360 nan 0.000 0.429 276 R N 1.897 122.385 120.500 -0.020 0.000 2.643 276 R HA 0.245 4.565 4.340 -0.033 0.000 0.269 276 R C -1.024 175.259 176.300 -0.029 0.000 1.037 276 R CA -1.051 55.039 56.100 -0.016 0.000 0.894 276 R CB 1.476 31.783 30.300 0.011 0.000 1.238 276 R HN 0.156 nan 8.270 nan 0.000 0.459 277 K N 3.582 123.959 120.400 -0.039 0.000 2.316 277 K HA 0.353 4.654 4.320 -0.033 0.000 0.289 277 K C 0.019 176.617 176.600 -0.002 0.000 1.070 277 K CA 0.064 56.319 56.287 -0.053 0.000 0.928 277 K CB 0.043 32.507 32.500 -0.060 0.000 1.039 277 K HN 0.547 nan 8.250 nan 0.000 0.480 278 I N -1.463 119.124 120.570 0.027 0.000 2.994 278 I HA 0.449 4.599 4.170 -0.033 0.000 0.306 278 I C -0.616 175.528 176.117 0.045 0.000 1.195 278 I CA -1.318 60.020 61.300 0.064 0.000 1.001 278 I CB 2.169 40.230 38.000 0.101 0.000 1.244 278 I HN 0.123 nan 8.210 nan 0.000 0.437 279 K N 2.727 123.172 120.400 0.074 0.000 2.258 279 K HA 0.586 4.886 4.320 -0.033 0.000 0.284 279 K C -1.105 175.516 176.600 0.034 0.000 1.051 279 K CA -0.571 55.734 56.287 0.031 0.000 0.923 279 K CB 1.905 34.560 32.500 0.257 0.000 1.046 279 K HN 0.398 nan 8.250 nan 0.000 0.474 280 V N 4.600 124.419 119.914 -0.160 0.000 2.448 280 V HA 0.272 4.372 4.120 -0.033 0.000 0.295 280 V C -1.163 174.901 176.094 -0.051 0.000 1.025 280 V CA -0.873 61.395 62.300 -0.054 0.000 0.859 280 V CB 0.689 32.355 31.823 -0.262 0.000 0.988 280 V HN 0.591 nan 8.190 nan 0.000 0.431 281 Y N 5.395 125.812 120.300 0.194 0.000 2.334 281 Y HA 0.723 5.254 4.550 -0.033 0.000 0.336 281 Y C -0.295 175.638 175.900 0.055 0.000 0.960 281 Y CA -0.605 57.598 58.100 0.173 0.000 1.164 281 Y CB 1.820 40.358 38.460 0.130 0.000 1.155 281 Y HN 0.523 nan 8.280 nan 0.000 0.478 282 L N 7.314 128.579 121.223 0.070 0.000 2.408 282 L HA 0.714 5.034 4.340 -0.033 0.000 0.268 282 L C -2.746 174.075 176.870 -0.082 0.000 0.986 282 L CA -2.423 52.377 54.840 -0.066 0.000 0.820 282 L CB 2.325 44.256 42.059 -0.212 0.000 1.303 282 L HN 0.255 nan 8.230 nan 0.000 0.411 283 P HA 0.208 nan 4.420 nan 0.000 0.277 283 P C -0.979 176.277 177.300 -0.074 0.000 1.240 283 P CA -0.486 62.621 63.100 0.013 0.000 0.798 283 P CB 0.819 32.574 31.700 0.093 0.000 0.979 284 R N 2.294 122.741 120.500 -0.088 0.000 2.590 284 R HA 0.347 4.667 4.340 -0.033 0.000 0.274 284 R C 0.229 176.465 176.300 -0.106 0.000 1.061 284 R CA 0.333 56.375 56.100 -0.097 0.000 1.081 284 R CB 0.016 30.271 30.300 -0.076 0.000 0.984 284 R HN 0.579 nan 8.270 nan 0.000 0.448 285 M N 1.907 121.432 119.600 -0.126 0.000 2.386 285 M HA 0.342 4.803 4.480 -0.033 0.000 0.293 285 M C -0.738 175.437 176.300 -0.209 0.000 1.120 285 M CA -0.560 54.633 55.300 -0.178 0.000 0.909 285 M CB 2.910 35.372 32.600 -0.230 0.000 1.661 285 M HN 0.197 nan 8.290 nan 0.000 0.452 286 K N 2.907 123.174 120.400 -0.221 0.000 2.521 286 K HA 0.618 4.918 4.320 -0.033 0.000 0.248 286 K C -1.693 174.714 176.600 -0.322 0.000 0.978 286 K CA -0.334 55.794 56.287 -0.265 0.000 0.947 286 K CB 0.948 33.358 32.500 -0.150 0.000 1.165 286 K HN 0.589 nan 8.250 nan 0.000 0.445 287 M N 2.638 121.938 119.600 -0.499 0.000 2.157 287 M HA 0.363 4.823 4.480 -0.033 0.000 0.354 287 M C -0.728 175.329 176.300 -0.406 0.000 1.170 287 M CA -0.084 54.909 55.300 -0.513 0.000 1.060 287 M CB 1.521 33.509 32.600 -1.019 0.000 1.615 287 M HN 0.403 nan 8.290 nan 0.000 0.460 288 E N 1.935 122.077 120.200 -0.096 0.000 2.343 288 E HA 0.451 4.781 4.350 -0.033 0.000 0.288 288 E C -1.703 174.959 176.600 0.103 0.000 0.907 288 E CA -0.428 56.021 56.400 0.081 0.000 0.792 288 E CB 1.404 31.181 29.700 0.128 0.000 1.275 288 E HN 0.600 nan 8.360 nan 0.000 0.402 289 E N 2.817 123.097 120.200 0.134 0.000 2.390 289 E HA 0.477 4.807 4.350 -0.033 0.000 0.277 289 E C -1.267 175.208 176.600 -0.209 0.000 0.939 289 E CA -0.831 55.523 56.400 -0.077 0.000 0.769 289 E CB 2.236 31.912 29.700 -0.039 0.000 1.251 289 E HN 0.396 nan 8.360 nan 0.000 0.450 290 K N 1.237 121.371 120.400 -0.444 0.000 2.422 290 K HA 0.596 4.896 4.320 -0.033 0.000 0.251 290 K C -1.271 174.999 176.600 -0.549 0.000 0.933 290 K CA -0.637 55.463 56.287 -0.311 0.000 0.798 290 K CB 1.846 34.273 32.500 -0.120 0.000 1.238 290 K HN 0.375 nan 8.250 nan 0.000 0.428 291 Y N 0.112 120.482 120.300 0.117 0.000 2.512 291 Y HA 0.244 4.774 4.550 -0.034 0.000 0.348 291 Y C -0.005 175.945 175.900 0.083 0.000 0.990 291 Y CA -1.197 56.962 58.100 0.098 0.000 1.033 291 Y CB 1.664 40.173 38.460 0.081 0.000 1.259 291 Y HN 0.490 nan 8.280 nan 0.000 0.461 292 N N 2.814 121.635 118.700 0.202 0.000 2.439 292 N HA 0.120 4.840 4.740 -0.033 0.000 0.243 292 N C 0.315 175.862 175.510 0.061 0.000 1.088 292 N CA 0.316 53.417 53.050 0.086 0.000 0.940 292 N CB 0.530 39.026 38.487 0.016 0.000 1.180 292 N HN 0.833 nan 8.380 nan 0.000 0.505 293 L N 2.046 123.316 121.223 0.079 0.000 2.275 293 L HA -0.125 4.195 4.340 -0.033 0.000 0.215 293 L C 1.831 178.648 176.870 -0.088 0.000 1.119 293 L CA 0.863 55.730 54.840 0.046 0.000 0.790 293 L CB -0.306 41.834 42.059 0.134 0.000 0.919 293 L HN 0.475 nan 8.230 nan 0.000 0.443 294 T N -0.626 113.769 114.554 -0.264 0.000 2.708 294 T HA -0.172 4.159 4.350 -0.033 0.000 0.266 294 T C 2.130 176.518 174.700 -0.521 0.000 1.037 294 T CA 1.774 63.393 62.100 -0.801 0.000 1.146 294 T CB -0.190 68.209 68.868 -0.782 0.000 0.865 294 T HN 0.553 nan 8.240 nan 0.000 0.435 295 S N 1.300 116.834 115.700 -0.277 0.000 2.383 295 S HA -0.065 4.386 4.470 -0.033 0.000 0.227 295 S C 2.204 176.731 174.600 -0.121 0.000 1.026 295 S CA 0.849 58.936 58.200 -0.189 0.000 0.981 295 S CB -0.903 62.201 63.200 -0.160 0.000 0.818 295 S HN 0.301 nan 8.310 nan 0.000 0.472 296 V N 2.352 122.210 119.914 -0.094 0.000 2.307 296 V HA -0.075 4.026 4.120 -0.033 0.000 0.245 296 V C 2.536 178.598 176.094 -0.053 0.000 1.045 296 V CA 1.635 63.889 62.300 -0.077 0.000 1.024 296 V CB -0.855 30.894 31.823 -0.124 0.000 0.651 296 V HN 0.445 nan 8.190 nan 0.000 0.449 297 L N -1.165 120.052 121.223 -0.011 0.000 2.093 297 L HA -0.162 4.159 4.340 -0.033 0.000 0.208 297 L C 2.539 179.484 176.870 0.126 0.000 1.085 297 L CA 1.468 56.369 54.840 0.102 0.000 0.755 297 L CB -0.458 41.763 42.059 0.270 0.000 0.904 297 L HN 0.319 nan 8.230 nan 0.000 0.435 298 M N -0.475 119.165 119.600 0.067 0.000 2.132 298 M HA -0.161 4.299 4.480 -0.033 0.000 0.263 298 M C 2.494 178.818 176.300 0.041 0.000 1.065 298 M CA 1.779 57.128 55.300 0.081 0.000 1.122 298 M CB -0.499 32.099 32.600 -0.004 0.000 1.365 298 M HN 0.301 nan 8.290 nan 0.000 0.411 299 A N -0.096 122.729 122.820 0.008 0.000 2.019 299 A HA -0.104 4.196 4.320 -0.033 0.000 0.219 299 A C 2.015 179.602 177.584 0.004 0.000 1.164 299 A CA 1.343 53.385 52.037 0.008 0.000 0.644 299 A CB -0.562 18.445 19.000 0.011 0.000 0.805 299 A HN 0.487 nan 8.150 nan 0.000 0.449 300 M N -2.019 117.586 119.600 0.007 0.000 2.541 300 M HA 0.166 4.627 4.480 -0.033 0.000 0.252 300 M C 1.383 177.695 176.300 0.021 0.000 1.125 300 M CA 1.011 56.312 55.300 0.002 0.000 1.091 300 M CB 0.466 33.063 32.600 -0.005 0.000 1.420 300 M HN 0.598 nan 8.290 nan 0.000 0.486 301 G N 0.734 109.559 108.800 0.041 0.000 2.227 301 G HA2 -0.111 3.830 3.960 -0.033 0.000 0.168 301 G HA3 -0.111 3.830 3.960 -0.033 0.000 0.168 301 G C 0.048 174.984 174.900 0.060 0.000 1.006 301 G CA -0.737 44.388 45.100 0.041 0.000 0.684 301 G HN 0.346 nan 8.290 nan 0.000 0.489 302 I N 3.086 123.716 120.570 0.101 0.000 2.307 302 I HA 0.378 4.528 4.170 -0.033 0.000 0.287 302 I C 1.452 177.702 176.117 0.221 0.000 1.054 302 I CA 0.396 61.766 61.300 0.116 0.000 1.218 302 I CB 1.273 39.346 38.000 0.122 0.000 1.398 302 I HN 0.239 nan 8.210 nan 0.000 0.475 303 T N -1.185 113.457 114.554 0.147 0.000 3.028 303 T HA 0.061 4.392 4.350 -0.033 0.000 0.250 303 T C 1.107 175.884 174.700 0.128 0.000 0.979 303 T CA -0.012 62.213 62.100 0.208 0.000 1.004 303 T CB 0.094 69.037 68.868 0.125 0.000 1.120 303 T HN 0.273 nan 8.240 nan 0.000 0.482 304 D N 1.720 122.137 120.400 0.029 0.000 2.144 304 D HA -0.037 4.583 4.640 -0.033 0.000 0.199 304 D C 2.085 178.337 176.300 -0.080 0.000 0.984 304 D CA 0.737 54.731 54.000 -0.010 0.000 0.834 304 D CB -0.569 40.220 40.800 -0.018 0.000 0.955 304 D HN 0.252 nan 8.370 nan 0.000 0.465 305 V N -0.150 119.632 119.914 -0.221 0.000 2.720 305 V HA -0.212 3.889 4.120 -0.033 0.000 0.256 305 V C 1.066 176.925 176.094 -0.391 0.000 1.082 305 V CA 1.325 63.402 62.300 -0.371 0.000 1.101 305 V CB -0.410 31.075 31.823 -0.563 0.000 0.693 305 V HN 0.084 nan 8.190 nan 0.000 0.479 306 F N 0.419 120.367 119.950 -0.004 0.000 2.727 306 F HA 0.315 4.822 4.527 -0.034 0.000 0.302 306 F C 1.210 177.003 175.800 -0.011 0.000 1.097 306 F CA 0.337 58.332 58.000 -0.008 0.000 1.330 306 F CB -0.400 38.597 39.000 -0.004 0.000 1.084 306 F HN 0.294 nan 8.300 nan 0.000 0.578 307 S N -1.709 114.056 115.700 0.109 0.000 2.810 307 S HA 0.344 4.795 4.470 -0.033 0.000 0.315 307 S C 1.129 175.750 174.600 0.034 0.000 1.138 307 S CA -0.044 58.200 58.200 0.073 0.000 0.889 307 S CB 1.175 64.416 63.200 0.068 0.000 1.236 307 S HN 0.015 nan 8.310 nan 0.000 0.548 308 S N 0.661 116.380 115.700 0.031 0.000 2.442 308 S HA -0.072 4.379 4.470 -0.033 0.000 0.236 308 S C 1.438 176.046 174.600 0.014 0.000 1.007 308 S CA 1.083 59.297 58.200 0.024 0.000 0.965 308 S CB -0.935 62.279 63.200 0.024 0.000 0.773 308 S HN 0.649 nan 8.310 nan 0.000 0.504 309 S N 1.959 117.666 115.700 0.012 0.000 2.561 309 S HA 0.433 4.884 4.470 -0.033 0.000 0.225 309 S C 1.023 175.617 174.600 -0.011 0.000 0.977 309 S CA 0.267 58.469 58.200 0.003 0.000 0.926 309 S CB -0.480 62.725 63.200 0.007 0.000 0.769 309 S HN 0.792 nan 8.310 nan 0.000 0.533 310 A N 2.805 125.613 122.820 -0.020 0.000 2.561 310 A HA 0.173 4.473 4.320 -0.033 0.000 0.234 310 A C 0.470 178.026 177.584 -0.048 0.000 1.055 310 A CA 0.068 52.075 52.037 -0.050 0.000 0.756 310 A CB -0.065 18.893 19.000 -0.071 0.000 0.986 310 A HN 0.291 nan 8.150 nan 0.000 0.505 311 N N 2.328 120.991 118.700 -0.061 0.000 2.623 311 N HA 0.362 5.082 4.740 -0.033 0.000 0.256 311 N C -0.924 174.533 175.510 -0.089 0.000 1.045 311 N CA -0.251 52.762 53.050 -0.061 0.000 0.863 311 N CB 0.607 39.065 38.487 -0.048 0.000 1.182 311 N HN 0.554 nan 8.380 nan 0.000 0.523 312 L N 2.273 123.433 121.223 -0.106 0.000 3.154 312 L HA 0.160 4.480 4.340 -0.033 0.000 0.266 312 L C 1.599 178.377 176.870 -0.153 0.000 1.300 312 L CA -0.124 54.623 54.840 -0.155 0.000 1.028 312 L CB 0.185 42.127 42.059 -0.193 0.000 1.412 312 L HN 0.408 nan 8.230 nan 0.000 0.564 313 S N -1.364 114.273 115.700 -0.105 0.000 2.493 313 S HA -0.116 4.335 4.470 -0.033 0.000 0.243 313 S C 1.822 176.362 174.600 -0.099 0.000 0.991 313 S CA 0.983 59.135 58.200 -0.080 0.000 0.957 313 S CB -0.263 62.906 63.200 -0.052 0.000 0.756 313 S HN 0.530 nan 8.310 nan 0.000 0.521 314 G N 0.909 109.624 108.800 -0.141 0.000 2.623 314 G HA2 0.254 4.195 3.960 -0.033 0.000 0.214 314 G HA3 0.254 4.195 3.960 -0.033 0.000 0.214 314 G C 1.214 175.967 174.900 -0.245 0.000 1.138 314 G CA 0.287 45.303 45.100 -0.139 0.000 0.794 314 G HN 0.583 nan 8.290 nan 0.000 0.535 315 I N -0.609 119.724 120.570 -0.395 0.000 2.729 315 I HA 0.161 4.311 4.170 -0.033 0.000 0.256 315 I C 0.948 176.909 176.117 -0.261 0.000 1.115 315 I CA 0.420 61.330 61.300 -0.650 0.000 1.446 315 I CB 0.421 37.965 38.000 -0.759 0.000 1.176 315 I HN 0.133 nan 8.210 nan 0.000 0.446 316 S N -0.380 115.230 115.700 -0.150 0.000 2.541 316 S HA 0.255 4.705 4.470 -0.033 0.000 0.280 316 S C 0.649 175.254 174.600 0.008 0.000 1.112 316 S CA -0.556 57.632 58.200 -0.020 0.000 0.925 316 S CB 1.593 64.837 63.200 0.073 0.000 1.067 316 S HN 0.224 nan 8.310 nan 0.000 0.479 317 S N 2.343 118.059 115.700 0.025 0.000 2.607 317 S HA 0.348 4.798 4.470 -0.033 0.000 0.224 317 S C 0.714 175.334 174.600 0.034 0.000 0.969 317 S CA 0.094 58.305 58.200 0.018 0.000 0.927 317 S CB -0.244 62.962 63.200 0.010 0.000 0.772 317 S HN 0.963 nan 8.310 nan 0.000 0.533 318 A N 1.971 124.840 122.820 0.081 0.000 2.306 318 A HA 0.623 4.924 4.320 -0.033 0.000 0.314 318 A C 0.254 177.928 177.584 0.150 0.000 1.164 318 A CA -0.828 51.260 52.037 0.084 0.000 0.822 318 A CB 0.635 19.661 19.000 0.044 0.000 1.130 318 A HN 0.492 nan 8.150 nan 0.000 0.496 322 K N 3.725 124.030 120.400 -0.159 0.000 2.533 322 K HA 0.670 4.970 4.320 -0.033 0.000 0.284 322 K C -1.344 175.210 176.600 -0.077 0.000 1.025 322 K CA -1.002 55.226 56.287 -0.098 0.000 0.900 322 K CB 1.754 34.235 32.500 -0.032 0.000 1.519 322 K HN 0.412 nan 8.250 nan 0.000 0.432 323 I N 2.495 123.042 120.570 -0.037 0.000 2.301 323 I HA 0.053 4.204 4.170 -0.033 0.000 0.292 323 I C 0.567 176.787 176.117 0.171 0.000 1.046 323 I CA -0.285 61.053 61.300 0.063 0.000 1.282 323 I CB 1.467 39.514 38.000 0.077 0.000 1.409 323 I HN 0.721 nan 8.210 nan 0.000 0.484 324 S N 4.657 120.398 115.700 0.068 0.000 2.446 324 S HA 0.078 4.529 4.470 -0.033 0.000 0.225 324 S C 0.520 175.135 174.600 0.024 0.000 1.016 324 S CA 0.527 58.741 58.200 0.023 0.000 0.943 324 S CB 0.074 63.219 63.200 -0.091 0.000 0.786 324 S HN 0.598 nan 8.310 nan 0.000 0.508 325 Q N -0.917 118.914 119.800 0.052 0.000 2.391 325 Q HA 0.691 5.011 4.340 -0.033 0.000 0.279 325 Q C -1.640 174.431 176.000 0.119 0.000 1.028 325 Q CA -0.495 55.334 55.803 0.043 0.000 0.836 325 Q CB 2.269 31.009 28.738 0.003 0.000 1.414 325 Q HN 0.147 nan 8.270 nan 0.000 0.397 326 A N 0.958 123.845 122.820 0.112 0.000 2.497 326 A HA 0.627 4.927 4.320 -0.033 0.000 0.280 326 A C -1.517 176.155 177.584 0.147 0.000 1.065 326 A CA -0.562 51.579 52.037 0.173 0.000 0.781 326 A CB 1.402 20.560 19.000 0.263 0.000 1.289 326 A HN 0.336 nan 8.150 nan 0.000 0.415 327 V N 3.161 123.180 119.914 0.175 0.000 2.604 327 V HA 0.741 4.842 4.120 -0.033 0.000 0.305 327 V C -1.112 175.130 176.094 0.247 0.000 1.043 327 V CA -0.533 61.874 62.300 0.178 0.000 0.888 327 V CB 1.858 33.758 31.823 0.129 0.000 0.995 327 V HN 1.069 nan 8.190 nan 0.000 0.429 328 H N 4.977 124.146 119.070 0.165 0.000 2.505 328 H HA 0.841 5.379 4.556 -0.029 0.000 0.338 328 H C -0.424 175.013 175.328 0.181 0.000 1.057 328 H CA 0.333 56.497 56.048 0.193 0.000 1.202 328 H CB 1.735 31.638 29.762 0.234 0.000 1.466 328 H HN 0.999 nan 8.280 nan 0.000 0.499 329 A N 3.812 126.469 122.820 -0.272 0.000 2.398 329 A HA 0.815 5.116 4.320 -0.033 0.000 0.301 329 A C -1.327 176.132 177.584 -0.209 0.000 1.041 329 A CA -0.112 51.828 52.037 -0.161 0.000 0.711 329 A CB 0.954 19.930 19.000 -0.041 0.000 1.240 329 A HN 0.917 nan 8.150 nan 0.000 0.420 330 A N 1.751 124.558 122.820 -0.021 0.000 2.393 330 A HA 0.790 5.090 4.320 -0.033 0.000 0.306 330 A C -1.062 176.775 177.584 0.421 0.000 1.050 330 A CA -0.403 51.737 52.037 0.172 0.000 0.724 330 A CB 1.054 20.128 19.000 0.124 0.000 1.248 330 A HN 1.409 nan 8.150 nan 0.000 0.424 331 H N 0.596 119.856 119.070 0.316 0.000 2.759 331 H HA 0.746 5.284 4.556 -0.031 0.000 0.354 331 H C -0.722 174.691 175.328 0.143 0.000 1.074 331 H CA 0.314 56.478 56.048 0.194 0.000 1.226 331 H CB 1.623 31.420 29.762 0.058 0.000 1.648 331 H HN 1.106 nan 8.280 nan 0.000 0.529 332 A N 4.165 126.710 122.820 -0.458 0.000 2.549 332 A HA 0.511 4.811 4.320 -0.033 0.000 0.297 332 A C -1.294 175.996 177.584 -0.489 0.000 1.061 332 A CA -0.827 51.019 52.037 -0.318 0.000 0.690 332 A CB 1.752 20.612 19.000 -0.235 0.000 1.287 332 A HN 0.771 nan 8.150 nan 0.000 0.402 333 E N 1.374 121.412 120.200 -0.270 0.000 2.199 333 E HA 0.470 4.800 4.350 -0.033 0.000 0.265 333 E C -1.208 175.296 176.600 -0.159 0.000 0.882 333 E CA -0.705 55.562 56.400 -0.222 0.000 0.759 333 E CB 1.884 31.517 29.700 -0.112 0.000 1.148 333 E HN 0.448 nan 8.360 nan 0.000 0.412 334 I N 4.378 124.864 120.570 -0.140 0.000 2.330 334 I HA 0.262 4.412 4.170 -0.033 0.000 0.289 334 I C 0.183 176.289 176.117 -0.019 0.000 1.001 334 I CA -0.397 60.871 61.300 -0.053 0.000 1.193 334 I CB 0.025 38.012 38.000 -0.021 0.000 1.345 334 I HN 0.634 nan 8.210 nan 0.000 0.461 335 N N 3.523 122.240 118.700 0.029 0.000 3.387 335 N HA 0.374 5.094 4.740 -0.033 0.000 0.322 335 N C 0.021 175.651 175.510 0.199 0.000 1.588 335 N CA -0.603 52.475 53.050 0.046 0.000 0.778 335 N CB 1.146 39.636 38.487 0.006 0.000 1.883 335 N HN 0.137 nan 8.380 nan 0.000 0.628 336 E N 0.355 120.648 120.200 0.155 0.000 2.204 336 E HA 0.081 4.412 4.350 -0.033 0.000 0.194 336 E C 0.362 177.225 176.600 0.439 0.000 0.989 336 E CA 0.573 57.160 56.400 0.311 0.000 0.824 336 E CB -0.293 29.526 29.700 0.198 0.000 0.756 336 E HN 0.587 nan 8.360 nan 0.000 0.477 337 A N 1.107 124.083 122.820 0.260 0.000 2.580 337 A HA 0.414 4.714 4.320 -0.033 0.000 0.244 337 A C 0.666 178.421 177.584 0.285 0.000 1.045 337 A CA 1.054 53.212 52.037 0.201 0.000 0.761 337 A CB -0.136 18.911 19.000 0.078 0.000 0.962 337 A HN 0.214 nan 8.150 nan 0.000 0.512 338 G N 0.931 109.880 108.800 0.248 0.000 2.695 338 G HA2 0.480 4.420 3.960 -0.033 0.000 0.290 338 G HA3 0.480 4.420 3.960 -0.033 0.000 0.290 338 G C 0.376 175.370 174.900 0.157 0.000 1.410 338 G CA -0.210 45.048 45.100 0.263 0.000 0.844 338 G HN 0.754 nan 8.290 nan 0.000 0.478 339 R N -0.687 119.900 120.500 0.144 0.000 2.080 339 R HA 0.130 4.450 4.340 -0.033 0.000 0.222 339 R C 0.045 176.382 176.300 0.061 0.000 1.107 339 R CA 0.974 57.130 56.100 0.094 0.000 0.980 339 R CB 0.077 30.435 30.300 0.096 0.000 0.879 339 R HN 0.505 nan 8.270 nan 0.000 0.439 340 E N 0.445 120.675 120.200 0.049 0.000 2.244 340 E HA 0.308 4.638 4.350 -0.033 0.000 0.266 340 E C -1.476 175.122 176.600 -0.004 0.000 0.914 340 E CA -0.739 55.668 56.400 0.013 0.000 0.794 340 E CB 2.445 32.138 29.700 -0.011 0.000 1.210 340 E HN -0.031 nan 8.360 nan 0.000 0.414 341 V N 1.136 121.039 119.914 -0.017 0.000 2.876 341 V HA 0.317 4.418 4.120 -0.033 0.000 0.312 341 V C -0.509 175.554 176.094 -0.052 0.000 1.085 341 V CA -0.933 61.347 62.300 -0.033 0.000 0.945 341 V CB 2.128 33.948 31.823 -0.005 0.000 1.017 341 V HN 0.550 nan 8.190 nan 0.000 0.428 342 V N 4.132 123.999 119.914 -0.078 0.000 2.655 342 V HA 0.712 4.813 4.120 -0.033 0.000 0.300 342 V C 0.823 176.888 176.094 -0.049 0.000 1.044 342 V CA 0.644 62.897 62.300 -0.079 0.000 1.095 342 V CB 0.252 32.012 31.823 -0.104 0.000 0.952 342 V HN 1.126 nan 8.190 nan 0.000 0.485 346 E N 0.911 121.093 120.200 -0.030 0.000 2.150 346 E HA -0.032 4.298 4.350 -0.033 0.000 0.193 346 E C 1.956 178.531 176.600 -0.040 0.000 0.985 346 E CA 1.399 57.775 56.400 -0.041 0.000 0.814 346 E CB -0.144 29.522 29.700 -0.057 0.000 0.752 346 E HN 0.658 nan 8.360 nan 0.000 0.466 347 A N 0.677 123.477 122.820 -0.035 0.000 1.933 347 A HA -0.094 4.206 4.320 -0.033 0.000 0.218 347 A C 2.383 179.961 177.584 -0.009 0.000 1.175 347 A CA 1.644 53.664 52.037 -0.027 0.000 0.628 347 A CB -1.118 17.872 19.000 -0.016 0.000 0.814 347 A HN 0.447 nan 8.150 nan 0.000 0.444 348 G N -0.753 108.043 108.800 -0.007 0.000 2.408 348 G HA2 -0.065 3.876 3.960 -0.033 0.000 0.217 348 G HA3 -0.065 3.876 3.960 -0.033 0.000 0.217 348 G C 1.487 176.386 174.900 -0.002 0.000 1.150 348 G CA 1.173 46.273 45.100 0.000 0.000 0.776 348 G HN 0.309 nan 8.290 nan 0.000 0.542 349 V N 1.206 121.113 119.914 -0.011 0.000 2.358 349 V HA -0.121 3.980 4.120 -0.033 0.000 0.246 349 V C 2.574 178.661 176.094 -0.011 0.000 1.047 349 V CA 2.026 64.319 62.300 -0.012 0.000 1.035 349 V CB -0.366 31.445 31.823 -0.020 0.000 0.658 349 V HN 0.241 nan 8.190 nan 0.000 0.452 350 D N 0.759 121.147 120.400 -0.019 0.000 2.116 350 D HA -0.176 4.444 4.640 -0.033 0.000 0.193 350 D C 2.230 178.534 176.300 0.007 0.000 0.998 350 D CA 1.798 55.786 54.000 -0.019 0.000 0.836 350 D CB -0.415 40.360 40.800 -0.042 0.000 0.951 350 D HN 0.431 nan 8.370 nan 0.000 0.449 351 A N 0.622 123.453 122.820 0.019 0.000 1.978 351 A HA -0.063 4.237 4.320 -0.033 0.000 0.220 351 A C 2.197 179.800 177.584 0.031 0.000 1.170 351 A CA 2.225 54.286 52.037 0.040 0.000 0.636 351 A CB -0.427 18.598 19.000 0.041 0.000 0.810 351 A HN 0.262 nan 8.150 nan 0.000 0.448 352 A N -0.680 122.150 122.820 0.018 0.000 2.147 352 A HA 0.207 4.507 4.320 -0.033 0.000 0.211 352 A C 2.199 179.790 177.584 0.013 0.000 1.160 352 A CA 1.510 53.555 52.037 0.015 0.000 0.781 352 A CB -0.291 18.714 19.000 0.008 0.000 0.842 352 A HN 0.891 nan 8.150 nan 0.000 0.475 353 S N -1.548 114.157 115.700 0.010 0.000 2.506 353 S HA 0.242 4.693 4.470 -0.033 0.000 0.219 353 S C 0.224 174.831 174.600 0.012 0.000 1.031 353 S CA 0.110 58.313 58.200 0.006 0.000 0.911 353 S CB -0.133 63.064 63.200 -0.004 0.000 0.812 353 S HN 0.052 nan 8.310 nan 0.000 0.497 354 V N 3.571 123.497 119.914 0.019 0.000 2.383 354 V HA 0.497 4.598 4.120 -0.033 0.000 0.275 354 V C 0.865 176.990 176.094 0.051 0.000 1.036 354 V CA 0.199 62.517 62.300 0.030 0.000 0.889 354 V CB 1.170 33.007 31.823 0.023 0.000 0.985 354 V HN 0.613 nan 8.190 nan 0.000 0.459 355 S N 1.927 117.657 115.700 0.051 0.000 2.575 355 S HA 0.183 4.633 4.470 -0.033 0.000 0.230 355 S C 0.561 175.205 174.600 0.074 0.000 1.062 355 S CA -0.285 57.952 58.200 0.060 0.000 0.913 355 S CB 0.084 63.309 63.200 0.041 0.000 0.837 355 S HN 0.706 nan 8.310 nan 0.000 0.487 356 E N 2.270 122.511 120.200 0.068 0.000 2.398 356 E HA 0.206 4.536 4.350 -0.033 0.000 0.263 356 E C -0.311 176.361 176.600 0.119 0.000 1.046 356 E CA 0.011 56.458 56.400 0.079 0.000 0.908 356 E CB 0.468 30.207 29.700 0.066 0.000 0.963 356 E HN 0.655 nan 8.360 nan 0.000 0.431 357 E N 2.861 123.143 120.200 0.137 0.000 2.433 357 E HA 0.385 4.716 4.350 -0.033 0.000 0.278 357 E C -1.531 175.196 176.600 0.211 0.000 0.976 357 E CA -0.906 55.616 56.400 0.203 0.000 0.793 357 E CB 1.033 30.892 29.700 0.265 0.000 1.311 357 E HN 0.372 nan 8.360 nan 0.000 0.460 358 F N 1.686 121.691 119.950 0.092 0.000 2.610 358 F HA 0.422 4.930 4.527 -0.033 0.000 0.355 358 F C -0.873 174.976 175.800 0.081 0.000 1.140 358 F CA -0.604 57.410 58.000 0.023 0.000 1.037 358 F CB 1.335 40.299 39.000 -0.059 0.000 1.287 358 F HN 0.472 nan 8.300 nan 0.000 0.457 359 R N 4.883 125.285 120.500 -0.163 0.000 2.287 359 R HA 0.596 4.916 4.340 -0.033 0.000 0.316 359 R C -0.596 175.536 176.300 -0.281 0.000 1.050 359 R CA -0.393 55.668 56.100 -0.065 0.000 0.983 359 R CB 0.934 31.149 30.300 -0.141 0.000 1.140 359 R HN 0.697 nan 8.270 nan 0.000 0.528 360 A N 4.150 126.844 122.820 -0.210 0.000 3.048 360 A HA 0.033 4.334 4.320 -0.033 0.000 0.264 360 A C 0.046 177.565 177.584 -0.108 0.000 1.796 360 A CA -0.266 51.596 52.037 -0.291 0.000 1.445 360 A CB -0.377 18.413 19.000 -0.351 0.000 1.074 360 A HN 0.787 nan 8.150 nan 0.000 0.621 361 D N 0.138 120.356 120.400 -0.304 0.000 2.559 361 D HA 0.074 4.695 4.640 -0.033 0.000 0.234 361 D C 0.146 175.849 176.300 -0.995 0.000 1.226 361 D CA -0.102 53.636 54.000 -0.437 0.000 0.830 361 D CB -0.308 40.377 40.800 -0.191 0.000 1.028 361 D HN 0.655 nan 8.370 nan 0.000 0.492 362 H N -3.119 115.348 119.070 -1.005 0.000 3.037 362 H HA 0.471 5.008 4.556 -0.032 0.000 0.355 362 H C -3.280 171.905 175.328 -0.239 0.000 1.263 362 H CA -2.071 53.490 56.048 -0.812 0.000 1.129 362 H CB 0.144 29.698 29.762 -0.348 0.000 1.861 362 H HN -0.323 nan 8.280 nan 0.000 0.546 363 P HA -0.063 nan 4.420 nan 0.000 0.261 363 P C -0.820 176.614 177.300 0.225 0.000 1.165 363 P CA 0.923 64.166 63.100 0.238 0.000 0.759 363 P CB -0.157 31.671 31.700 0.213 0.000 0.772 364 F N 1.444 121.513 119.950 0.198 0.000 2.664 364 F HA 0.691 5.197 4.527 -0.035 0.000 0.317 364 F C -1.544 174.390 175.800 0.223 0.000 1.108 364 F CA -1.545 56.549 58.000 0.155 0.000 0.957 364 F CB 0.798 39.856 39.000 0.095 0.000 1.365 364 F HN -0.041 nan 8.300 nan 0.000 0.475 365 L N 1.701 123.197 121.223 0.455 0.000 2.332 365 L HA 0.750 5.071 4.340 -0.033 0.000 0.269 365 L C -0.953 176.190 176.870 0.456 0.000 1.016 365 L CA -1.004 53.974 54.840 0.229 0.000 0.809 365 L CB 1.845 43.958 42.059 0.089 0.000 1.280 365 L HN 0.832 nan 8.230 nan 0.000 0.447 366 F N -0.318 119.569 119.950 -0.106 0.000 2.668 366 F HA 0.706 5.211 4.527 -0.037 0.000 0.309 366 F C -1.042 174.664 175.800 -0.156 0.000 1.117 366 F CA -1.448 56.568 58.000 0.028 0.000 0.951 366 F CB 1.221 40.366 39.000 0.242 0.000 1.323 366 F HN 0.514 nan 8.300 nan 0.000 0.451 367 C N 3.399 122.815 119.300 0.193 0.000 2.782 367 C HA 0.805 5.245 4.460 -0.033 0.000 0.328 367 C C -1.194 173.981 174.990 0.308 0.000 1.145 367 C CA -0.653 58.469 59.018 0.174 0.000 1.358 367 C CB 0.705 28.621 27.740 0.294 0.000 1.841 367 C HN 0.866 nan 8.230 nan 0.000 0.477 368 I N 6.155 126.908 120.570 0.305 0.000 2.339 368 I HA 0.417 4.568 4.170 -0.033 0.000 0.290 368 I C -0.034 176.195 176.117 0.187 0.000 0.994 368 I CA -0.135 61.358 61.300 0.321 0.000 1.191 368 I CB 1.246 39.441 38.000 0.326 0.000 1.343 368 I HN 0.732 nan 8.210 nan 0.000 0.458 369 K N 5.182 125.695 120.400 0.187 0.000 2.281 369 K HA 0.461 4.762 4.320 -0.033 0.000 0.242 369 K C -0.675 176.001 176.600 0.127 0.000 0.971 369 K CA -0.860 55.504 56.287 0.128 0.000 0.834 369 K CB 2.073 34.657 32.500 0.140 0.000 1.181 369 K HN 0.504 nan 8.250 nan 0.000 0.435 370 H N 2.958 122.019 119.070 -0.014 0.000 2.723 370 H HA 0.175 4.711 4.556 -0.034 0.000 0.294 370 H C 0.611 175.953 175.328 0.024 0.000 1.079 370 H CA -0.284 55.747 56.048 -0.027 0.000 1.411 370 H CB 0.693 30.412 29.762 -0.072 0.000 1.439 370 H HN 0.690 nan 8.280 nan 0.000 0.474 371 I N 3.981 124.432 120.570 -0.199 0.000 2.226 371 I HA -0.255 3.896 4.170 -0.033 0.000 0.245 371 I C 2.492 178.525 176.117 -0.140 0.000 1.100 371 I CA 1.277 62.508 61.300 -0.114 0.000 1.374 371 I CB -0.235 37.729 38.000 -0.060 0.000 1.057 371 I HN 0.624 nan 8.210 nan 0.000 0.413 372 A N 0.319 122.951 122.820 -0.313 0.000 2.067 372 A HA -0.158 4.142 4.320 -0.033 0.000 0.219 372 A C 2.216 179.809 177.584 0.015 0.000 1.158 372 A CA 2.135 54.093 52.037 -0.132 0.000 0.661 372 A CB -0.704 18.217 19.000 -0.132 0.000 0.801 372 A HN 0.542 nan 8.150 nan 0.000 0.452 373 T N -6.325 108.294 114.554 0.108 0.000 2.975 373 T HA 0.149 4.479 4.350 -0.033 0.000 0.261 373 T C 0.665 175.433 174.700 0.115 0.000 0.984 373 T CA 0.512 62.703 62.100 0.152 0.000 0.911 373 T CB -0.057 68.947 68.868 0.225 0.000 1.127 373 T HN 0.363 nan 8.240 nan 0.000 0.514 374 N N 1.216 119.983 118.700 0.112 0.000 2.828 374 N HA -0.135 4.585 4.740 -0.033 0.000 0.248 374 N C 0.283 175.851 175.510 0.097 0.000 1.044 374 N CA 0.826 53.941 53.050 0.109 0.000 0.851 374 N CB -1.517 37.044 38.487 0.123 0.000 1.136 374 N HN 0.875 nan 8.380 nan 0.000 0.572 375 A N 0.353 123.225 122.820 0.086 0.000 2.407 375 A HA 0.450 4.751 4.320 -0.033 0.000 0.248 375 A C 0.760 178.344 177.584 0.000 0.000 1.082 375 A CA -0.093 51.950 52.037 0.010 0.000 0.785 375 A CB 0.738 19.715 19.000 -0.038 0.000 1.020 375 A HN 0.053 nan 8.150 nan 0.000 0.489 376 V N 3.933 123.813 119.914 -0.056 0.000 2.432 376 V HA 0.137 4.238 4.120 -0.033 0.000 0.275 376 V C 1.062 177.060 176.094 -0.161 0.000 1.043 376 V CA 0.050 62.303 62.300 -0.077 0.000 0.925 376 V CB 0.797 32.539 31.823 -0.135 0.000 0.985 376 V HN 0.862 nan 8.190 nan 0.000 0.466 377 L N 3.990 125.100 121.223 -0.189 0.000 2.221 377 L HA 0.346 4.667 4.340 -0.033 0.000 0.202 377 L C -0.038 176.381 176.870 -0.751 0.000 1.074 377 L CA 1.099 55.679 54.840 -0.432 0.000 0.795 377 L CB 0.070 41.891 42.059 -0.397 0.000 0.960 377 L HN 0.422 nan 8.230 nan 0.000 0.458 378 F N -1.690 118.173 119.950 -0.145 0.000 2.588 378 F HA 0.503 5.005 4.527 -0.041 0.000 0.310 378 F C -0.701 174.946 175.800 -0.256 0.000 1.082 378 F CA -0.843 57.010 58.000 -0.245 0.000 0.929 378 F CB 2.219 41.160 39.000 -0.097 0.000 1.254 378 F HN -0.335 nan 8.300 nan 0.000 0.455 379 F N 0.589 120.207 119.950 -0.554 0.000 2.601 379 F HA 0.852 5.359 4.527 -0.034 0.000 0.309 379 F C -0.477 174.857 175.800 -0.777 0.000 1.089 379 F CA -0.585 56.996 58.000 -0.699 0.000 0.940 379 F CB 2.200 40.675 39.000 -0.876 0.000 1.273 379 F HN 0.595 nan 8.300 nan 0.000 0.450 380 G N 3.708 111.532 108.800 -1.627 0.000 2.623 380 G HA2 0.535 4.475 3.960 -0.033 0.000 0.290 380 G HA3 0.535 4.475 3.960 -0.033 0.000 0.290 380 G C -2.353 171.996 174.900 -0.919 0.000 1.437 380 G CA -1.076 43.362 45.100 -1.103 0.000 0.798 380 G HN 0.746 nan 8.290 nan 0.000 0.488 381 R N -0.649 119.761 120.500 -0.149 0.000 2.513 381 R HA 0.562 4.882 4.340 -0.033 0.000 0.301 381 R C -1.527 174.844 176.300 0.119 0.000 0.968 381 R CA -0.535 55.600 56.100 0.058 0.000 0.872 381 R CB 1.563 32.022 30.300 0.265 0.000 1.177 381 R HN 0.647 nan 8.270 nan 0.000 0.444 382 C N 6.336 125.581 119.300 -0.091 0.000 2.271 382 C HA 0.415 4.856 4.460 -0.033 0.000 0.323 382 C C 1.323 176.177 174.990 -0.227 0.000 1.245 382 C CA -0.476 58.369 59.018 -0.289 0.000 1.548 382 C CB 0.069 27.297 27.740 -0.854 0.000 2.214 382 C HN 0.753 nan 8.230 nan 0.000 0.477 383 V N 3.213 123.081 119.914 -0.077 0.000 3.523 383 V HA 0.392 4.492 4.120 -0.033 0.000 0.255 383 V C 0.553 176.637 176.094 -0.018 0.000 1.226 383 V CA 0.915 63.246 62.300 0.052 0.000 1.092 383 V CB -0.145 31.732 31.823 0.090 0.000 0.817 383 V HN 0.974 nan 8.190 nan 0.000 0.458 384 S N -0.066 115.500 115.700 -0.224 0.000 2.446 384 S HA 0.619 5.070 4.470 -0.033 0.000 0.230 384 S C -2.688 171.676 174.600 -0.393 0.000 1.051 384 S CA -0.854 57.129 58.200 -0.363 0.000 1.113 384 S CB 1.218 64.332 63.200 -0.144 0.000 1.184 384 S HN 0.219 nan 8.310 nan 0.000 0.435 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 62.864 63.100 -0.393 0.000 0.800 385 P CB 0.000 31.441 31.700 -0.432 0.000 0.726