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_C 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 VVXXXXXXXX DATA SEQUENCE XXXVSEEFRA 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.835 114.861 115.700 -0.006 0.000 2.588 2 S HA 0.617 5.086 4.470 -0.002 0.000 0.275 2 S C 0.641 175.225 174.600 -0.027 0.000 1.130 2 S CA -0.659 57.544 58.200 0.006 0.000 0.855 2 S CB 1.881 65.103 63.200 0.036 0.000 1.116 2 S HN 0.421 nan 8.310 nan 0.000 0.472 3 I N 2.133 122.694 120.570 -0.014 0.000 2.493 3 I HA 0.140 4.308 4.170 -0.002 0.000 0.254 3 I C 2.040 178.134 176.117 -0.040 0.000 1.160 3 I CA 1.820 63.097 61.300 -0.039 0.000 1.445 3 I CB -0.910 37.080 38.000 -0.018 0.000 1.086 3 I HN 0.940 nan 8.210 nan 0.000 0.433 4 G N 0.055 108.857 108.800 0.004 0.000 2.453 4 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.215 4 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.215 4 G C 1.737 176.626 174.900 -0.018 0.000 1.201 4 G CA 0.762 45.882 45.100 0.033 0.000 0.784 4 G HN 0.548 nan 8.290 nan 0.000 0.545 5 A N 0.981 123.775 122.820 -0.044 0.000 1.930 5 A HA 0.336 4.654 4.320 -0.002 0.000 0.217 5 A C 2.806 180.097 177.584 -0.489 0.000 1.175 5 A CA 2.158 54.001 52.037 -0.324 0.000 0.627 5 A CB -0.761 18.183 19.000 -0.093 0.000 0.815 5 A HN 0.789 nan 8.150 nan 0.000 0.443 6 A N 0.520 123.181 122.820 -0.265 0.000 1.877 6 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 6 A C 2.555 180.017 177.584 -0.203 0.000 1.186 6 A CA 2.567 54.456 52.037 -0.247 0.000 0.620 6 A CB -1.082 17.794 19.000 -0.208 0.000 0.822 6 A HN 1.016 nan 8.150 nan 0.000 0.443 7 S N -1.220 114.390 115.700 -0.151 0.000 2.402 7 S HA -0.113 4.355 4.470 -0.002 0.000 0.229 7 S C 1.991 176.525 174.600 -0.111 0.000 1.021 7 S CA 1.571 59.724 58.200 -0.080 0.000 0.974 7 S CB -0.400 62.761 63.200 -0.066 0.000 0.800 7 S HN 0.366 nan 8.310 nan 0.000 0.484 8 M N 1.578 121.064 119.600 -0.190 0.000 2.132 8 M HA 0.022 4.500 4.480 -0.002 0.000 0.263 8 M C 2.183 178.359 176.300 -0.207 0.000 1.065 8 M CA 1.456 56.636 55.300 -0.200 0.000 1.122 8 M CB -0.920 31.659 32.600 -0.034 0.000 1.365 8 M HN 0.510 nan 8.290 nan 0.000 0.411 9 E N -0.812 119.175 120.200 -0.356 0.000 2.072 9 E HA -0.210 4.138 4.350 -0.002 0.000 0.191 9 E C 1.785 178.341 176.600 -0.074 0.000 0.985 9 E CA 1.121 57.396 56.400 -0.208 0.000 0.801 9 E CB -0.271 29.234 29.700 -0.325 0.000 0.750 9 E HN 0.339 nan 8.360 nan 0.000 0.452 10 F N 1.440 121.250 119.950 -0.233 0.000 2.134 10 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 10 F C 2.430 178.123 175.800 -0.178 0.000 1.097 10 F CA 1.199 59.073 58.000 -0.210 0.000 1.264 10 F CB -0.715 38.139 39.000 -0.242 0.000 1.001 10 F HN 0.096 nan 8.300 nan 0.000 0.479 11 C N 0.206 119.336 119.300 -0.283 0.000 2.413 11 C HA -0.240 4.218 4.460 -0.002 0.000 0.276 11 C C 2.824 177.530 174.990 -0.472 0.000 1.236 11 C CA 1.316 60.088 59.018 -0.409 0.000 1.735 11 C CB -1.808 25.625 27.740 -0.510 0.000 2.031 11 C HN 0.474 nan 8.230 nan 0.000 0.474 12 F N 1.222 121.006 119.950 -0.276 0.000 2.234 12 F HA -0.011 4.514 4.527 -0.002 0.000 0.299 12 F C 2.230 177.962 175.800 -0.114 0.000 1.087 12 F CA 1.852 59.739 58.000 -0.188 0.000 1.340 12 F CB -0.720 38.205 39.000 -0.126 0.000 1.031 12 F HN 0.261 nan 8.300 nan 0.000 0.500 13 D N -0.236 120.140 120.400 -0.040 0.000 2.117 13 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 13 D C 2.556 178.725 176.300 -0.219 0.000 0.982 13 D CA 1.048 54.983 54.000 -0.109 0.000 0.828 13 D CB -0.433 40.282 40.800 -0.142 0.000 0.967 13 D HN 0.069 nan 8.370 nan 0.000 0.464 14 V N 0.807 120.462 119.914 -0.430 0.000 2.343 14 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 14 V C 2.168 178.076 176.094 -0.309 0.000 1.051 14 V CA 1.160 63.137 62.300 -0.538 0.000 1.036 14 V CB -0.545 30.719 31.823 -0.931 0.000 0.654 14 V HN 0.090 nan 8.190 nan 0.000 0.451 15 F N 1.357 121.158 119.950 -0.248 0.000 2.126 15 F HA -0.157 4.368 4.527 -0.002 0.000 0.299 15 F C 2.396 178.197 175.800 0.003 0.000 1.096 15 F CA 1.590 59.577 58.000 -0.021 0.000 1.255 15 F CB -0.267 38.791 39.000 0.096 0.000 0.997 15 F HN -0.000 nan 8.300 nan 0.000 0.479 16 K N 0.184 120.587 120.400 0.004 0.000 2.103 16 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 16 K C 1.995 178.512 176.600 -0.137 0.000 1.048 16 K CA 1.658 57.895 56.287 -0.084 0.000 0.930 16 K CB -0.576 31.919 32.500 -0.008 0.000 0.716 16 K HN 0.351 nan 8.250 nan 0.000 0.444 17 E N 1.385 121.509 120.200 -0.127 0.000 2.072 17 E HA -0.058 4.290 4.350 -0.002 0.000 0.190 17 E C 2.027 178.597 176.600 -0.051 0.000 0.982 17 E CA 0.851 57.200 56.400 -0.086 0.000 0.803 17 E CB -0.248 29.395 29.700 -0.096 0.000 0.755 17 E HN 0.194 nan 8.360 nan 0.000 0.453 18 L N 0.298 121.445 121.223 -0.127 0.000 2.083 18 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 18 L C 2.470 179.357 176.870 0.028 0.000 1.083 18 L CA 1.370 56.203 54.840 -0.012 0.000 0.752 18 L CB -0.407 41.516 42.059 -0.226 0.000 0.899 18 L HN 0.106 nan 8.230 nan 0.000 0.433 19 K N -0.231 120.031 120.400 -0.230 0.000 2.152 19 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 19 K C 2.021 178.528 176.600 -0.155 0.000 1.048 19 K CA 1.128 57.264 56.287 -0.251 0.000 0.933 19 K CB -0.203 32.056 32.500 -0.402 0.000 0.721 19 K HN 0.123 nan 8.250 nan 0.000 0.447 20 V N 0.859 120.656 119.914 -0.195 0.000 2.287 20 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 20 V C 1.697 177.484 176.094 -0.512 0.000 1.053 20 V CA 1.692 63.772 62.300 -0.367 0.000 1.027 20 V CB -0.458 31.059 31.823 -0.509 0.000 0.646 20 V HN 0.405 nan 8.190 nan 0.000 0.447 21 H N -1.495 117.502 119.070 -0.121 0.000 2.549 21 H HA 0.264 4.819 4.556 -0.002 0.000 0.279 21 H C 0.180 175.208 175.328 -0.500 0.000 1.018 21 H CA 0.172 56.048 56.048 -0.285 0.000 1.175 21 H CB 0.277 29.829 29.762 -0.349 0.000 1.485 21 H HN 0.555 nan 8.280 nan 0.000 0.543 22 H N 0.125 119.235 119.070 0.066 0.000 2.624 22 H HA 0.377 4.931 4.556 -0.002 0.000 0.233 22 H C 0.219 175.579 175.328 0.054 0.000 1.376 22 H CA -0.348 55.755 56.048 0.093 0.000 1.137 22 H CB 0.377 30.231 29.762 0.153 0.000 1.867 22 H HN 0.172 nan 8.280 nan 0.000 0.547 23 A N 1.298 124.162 122.820 0.073 0.000 2.498 23 A HA 0.069 4.387 4.320 -0.002 0.000 0.239 23 A C 0.957 178.594 177.584 0.088 0.000 1.068 23 A CA -0.114 51.957 52.037 0.057 0.000 0.766 23 A CB 0.117 19.125 19.000 0.014 0.000 1.003 23 A HN 0.733 nan 8.150 nan 0.000 0.497 24 N N -0.297 118.458 118.700 0.092 0.000 2.708 24 N HA -0.169 4.569 4.740 -0.002 0.000 0.251 24 N C -0.182 175.395 175.510 0.110 0.000 1.123 24 N CA 1.849 54.957 53.050 0.096 0.000 0.739 24 N CB -1.041 37.490 38.487 0.073 0.000 1.113 24 N HN 0.891 nan 8.380 nan 0.000 0.561 25 E N -0.302 119.984 120.200 0.143 0.000 2.299 25 E HA 0.373 4.722 4.350 -0.002 0.000 0.265 25 E C -0.331 176.366 176.600 0.160 0.000 0.911 25 E CA -0.778 55.712 56.400 0.150 0.000 0.789 25 E CB 0.964 30.783 29.700 0.199 0.000 1.246 25 E HN 0.058 nan 8.360 nan 0.000 0.427 26 N N 1.222 120.000 118.700 0.131 0.000 2.479 26 N HA 0.212 4.951 4.740 -0.002 0.000 0.257 26 N C -0.680 174.967 175.510 0.230 0.000 1.232 26 N CA 0.557 53.693 53.050 0.144 0.000 0.920 26 N CB 0.456 38.995 38.487 0.086 0.000 1.105 26 N HN 0.345 nan 8.380 nan 0.000 0.444 27 I N 1.371 122.124 120.570 0.306 0.000 2.582 27 I HA 0.429 4.598 4.170 -0.002 0.000 0.292 27 I C -1.198 175.222 176.117 0.505 0.000 1.066 27 I CA -0.744 60.814 61.300 0.430 0.000 1.053 27 I CB 1.727 40.003 38.000 0.460 0.000 1.241 27 I HN 0.287 nan 8.210 nan 0.000 0.421 28 F N 8.190 128.396 119.950 0.425 0.000 2.623 28 F HA 0.569 5.095 4.527 -0.002 0.000 0.323 28 F C -1.709 174.415 175.800 0.541 0.000 1.158 28 F CA -0.614 57.566 58.000 0.301 0.000 1.030 28 F CB 1.228 40.376 39.000 0.247 0.000 1.280 28 F HN 0.386 nan 8.300 nan 0.000 0.474 29 Y N 2.308 122.424 120.300 -0.307 0.000 2.689 29 Y HA 0.605 5.154 4.550 -0.003 0.000 0.333 29 Y C -1.677 174.143 175.900 -0.133 0.000 1.208 29 Y CA -1.937 56.144 58.100 -0.031 0.000 1.055 29 Y CB 1.136 39.684 38.460 0.147 0.000 1.304 29 Y HN 0.685 nan 8.280 nan 0.000 0.455 30 C N 4.333 123.799 119.300 0.278 0.000 2.242 30 C HA 0.507 4.965 4.460 -0.002 0.000 0.317 30 C C -1.577 173.379 174.990 -0.057 0.000 1.087 30 C CA -2.272 56.640 59.018 -0.177 0.000 1.535 30 C CB -0.266 27.365 27.740 -0.182 0.000 1.893 30 C HN 0.776 nan 8.230 nan 0.000 0.426 31 P HA -0.141 nan 4.420 nan 0.000 0.215 31 P C 1.565 178.909 177.300 0.073 0.000 1.157 31 P CA 1.200 64.365 63.100 0.108 0.000 0.874 31 P CB 0.120 31.862 31.700 0.070 0.000 0.790 32 I N -0.363 120.185 120.570 -0.036 0.000 2.208 32 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 32 I C 2.115 178.254 176.117 0.036 0.000 1.097 32 I CA 1.600 62.886 61.300 -0.024 0.000 1.363 32 I CB -0.967 36.984 38.000 -0.080 0.000 1.051 32 I HN -0.152 nan 8.210 nan 0.000 0.413 33 A N 0.281 123.138 122.820 0.061 0.000 1.902 33 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 33 A C 2.315 179.963 177.584 0.108 0.000 1.181 33 A CA 1.987 54.109 52.037 0.142 0.000 0.623 33 A CB -0.997 18.128 19.000 0.209 0.000 0.818 33 A HN 0.505 nan 8.150 nan 0.000 0.443 34 I N -0.852 119.738 120.570 0.033 0.000 2.252 34 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 34 I C 2.681 178.791 176.117 -0.012 0.000 1.102 34 I CA 1.509 62.817 61.300 0.013 0.000 1.385 34 I CB -0.335 37.676 38.000 0.018 0.000 1.064 34 I HN 0.328 nan 8.210 nan 0.000 0.414 35 M N 0.332 119.886 119.600 -0.076 0.000 2.159 35 M HA -0.184 4.295 4.480 -0.002 0.000 0.263 35 M C 2.572 178.895 176.300 0.039 0.000 1.063 35 M CA 2.135 57.336 55.300 -0.165 0.000 1.110 35 M CB -0.478 32.007 32.600 -0.192 0.000 1.374 35 M HN 0.373 nan 8.290 nan 0.000 0.411 36 S N 0.469 116.211 115.700 0.070 0.000 2.383 36 S HA -0.026 4.443 4.470 -0.002 0.000 0.227 36 S C 2.089 176.643 174.600 -0.077 0.000 1.026 36 S CA 0.875 59.133 58.200 0.097 0.000 0.981 36 S CB -0.559 62.789 63.200 0.246 0.000 0.818 36 S HN 0.436 nan 8.310 nan 0.000 0.472 37 A N 2.264 125.086 122.820 0.002 0.000 1.873 37 A HA 0.156 4.474 4.320 -0.002 0.000 0.215 37 A C 2.303 179.878 177.584 -0.015 0.000 1.186 37 A CA 1.289 53.321 52.037 -0.007 0.000 0.616 37 A CB -0.750 18.303 19.000 0.088 0.000 0.823 37 A HN 0.489 nan 8.150 nan 0.000 0.442 38 L N -0.719 120.523 121.223 0.032 0.000 2.201 38 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 38 L C 2.924 179.910 176.870 0.193 0.000 1.105 38 L CA 1.679 56.570 54.840 0.085 0.000 0.775 38 L CB -1.494 40.570 42.059 0.008 0.000 0.913 38 L HN 0.483 nan 8.230 nan 0.000 0.440 39 A N -0.585 122.311 122.820 0.127 0.000 1.969 39 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 39 A C 2.358 179.946 177.584 0.008 0.000 1.169 39 A CA 1.470 53.488 52.037 -0.031 0.000 0.635 39 A CB -0.359 18.494 19.000 -0.245 0.000 0.810 39 A HN 0.372 nan 8.150 nan 0.000 0.445 40 M N -0.505 118.927 119.600 -0.281 0.000 2.175 40 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 40 M C 1.827 178.183 176.300 0.094 0.000 1.063 40 M CA 1.527 56.667 55.300 -0.267 0.000 1.119 40 M CB -0.099 32.254 32.600 -0.412 0.000 1.377 40 M HN 0.224 nan 8.290 nan 0.000 0.415 41 V N -0.486 119.491 119.914 0.105 0.000 2.323 41 V HA -0.295 3.824 4.120 -0.002 0.000 0.244 41 V C 2.066 178.265 176.094 0.174 0.000 1.041 41 V CA 1.928 64.304 62.300 0.125 0.000 1.025 41 V CB -1.090 30.775 31.823 0.069 0.000 0.656 41 V HN 0.579 nan 8.190 nan 0.000 0.451 42 Y N 0.575 120.935 120.300 0.099 0.000 2.139 42 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 42 Y C 2.265 178.245 175.900 0.132 0.000 1.179 42 Y CA 1.724 59.905 58.100 0.136 0.000 1.161 42 Y CB -0.203 38.394 38.460 0.227 0.000 0.970 42 Y HN 0.159 nan 8.280 nan 0.000 0.511 43 L N -0.702 120.626 121.223 0.175 0.000 2.127 43 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 43 L C 2.270 179.187 176.870 0.079 0.000 1.089 43 L CA 1.384 56.286 54.840 0.103 0.000 0.757 43 L CB -0.703 41.484 42.059 0.212 0.000 0.899 43 L HN 0.435 nan 8.230 nan 0.000 0.434 44 G N -1.289 107.549 108.800 0.064 0.000 3.277 44 G HA2 0.449 4.408 3.960 -0.002 0.000 0.243 44 G HA3 0.449 4.408 3.960 -0.002 0.000 0.243 44 G C 0.305 175.094 174.900 -0.184 0.000 1.107 44 G CA 0.369 45.372 45.100 -0.162 0.000 0.771 44 G HN 0.287 nan 8.290 nan 0.000 0.544 45 A N 0.500 123.232 122.820 -0.147 0.000 2.295 45 A HA 0.832 5.151 4.320 -0.002 0.000 0.318 45 A C -0.091 177.411 177.584 -0.136 0.000 1.134 45 A CA -0.420 51.541 52.037 -0.128 0.000 0.827 45 A CB 1.344 20.305 19.000 -0.066 0.000 1.136 45 A HN 0.094 nan 8.150 nan 0.000 0.493 46 K N 0.657 120.999 120.400 -0.098 0.000 2.433 46 K HA 0.451 4.770 4.320 -0.002 0.000 0.252 46 K C -0.665 175.907 176.600 -0.048 0.000 1.015 46 K CA -0.617 55.623 56.287 -0.078 0.000 0.860 46 K CB 1.018 33.474 32.500 -0.073 0.000 1.359 46 K HN 0.766 nan 8.250 nan 0.000 0.452 47 D N 0.375 120.756 120.400 -0.032 0.000 3.287 47 D HA -0.281 4.357 4.640 -0.002 0.000 0.177 47 D C 1.149 177.448 176.300 -0.003 0.000 1.205 47 D CA 1.733 55.724 54.000 -0.016 0.000 1.054 47 D CB -1.110 39.678 40.800 -0.021 0.000 0.550 47 D HN 0.528 nan 8.370 nan 0.000 0.595 48 S N -0.899 114.798 115.700 -0.004 0.000 2.383 48 S HA -0.179 4.290 4.470 -0.002 0.000 0.229 48 S C 1.924 176.527 174.600 0.005 0.000 1.030 48 S CA 2.690 60.892 58.200 0.003 0.000 1.002 48 S CB -0.473 62.727 63.200 -0.001 0.000 0.829 48 S HN 0.476 nan 8.310 nan 0.000 0.467 49 T N 1.612 116.159 114.554 -0.011 0.000 2.684 49 T HA -0.140 4.208 4.350 -0.002 0.000 0.267 49 T C 1.924 176.636 174.700 0.020 0.000 1.036 49 T CA 1.595 63.682 62.100 -0.021 0.000 1.148 49 T CB -0.309 68.527 68.868 -0.052 0.000 0.863 49 T HN 0.439 nan 8.240 nan 0.000 0.436 50 R N 0.332 120.853 120.500 0.034 0.000 2.075 50 R HA -0.095 4.243 4.340 -0.002 0.000 0.232 50 R C 2.485 178.905 176.300 0.200 0.000 1.126 50 R CA 1.629 57.799 56.100 0.116 0.000 0.963 50 R CB -0.544 29.754 30.300 -0.004 0.000 0.858 50 R HN 0.282 nan 8.270 nan 0.000 0.435 51 T N 1.270 115.889 114.554 0.108 0.000 2.665 51 T HA -0.204 4.144 4.350 -0.002 0.000 0.268 51 T C 1.776 176.513 174.700 0.062 0.000 1.035 51 T CA 1.730 63.885 62.100 0.093 0.000 1.151 51 T CB -0.188 68.709 68.868 0.049 0.000 0.862 51 T HN 0.430 nan 8.240 nan 0.000 0.438 52 Q N 0.091 119.913 119.800 0.038 0.000 2.084 52 Q HA -0.040 4.298 4.340 -0.002 0.000 0.202 52 Q C 2.439 178.424 176.000 -0.025 0.000 0.978 52 Q CA 1.274 57.081 55.803 0.007 0.000 0.844 52 Q CB -0.390 28.353 28.738 0.008 0.000 0.898 52 Q HN 0.540 nan 8.270 nan 0.000 0.426 53 I N 1.145 121.716 120.570 0.002 0.000 2.179 53 I HA -0.289 3.879 4.170 -0.002 0.000 0.242 53 I C 2.449 178.405 176.117 -0.268 0.000 1.088 53 I CA 0.943 62.195 61.300 -0.080 0.000 1.357 53 I CB -0.556 37.501 38.000 0.095 0.000 1.051 53 I HN 0.346 nan 8.210 nan 0.000 0.409 54 N N 1.194 119.843 118.700 -0.086 0.000 2.061 54 N HA -0.225 4.513 4.740 -0.002 0.000 0.193 54 N C 1.838 177.200 175.510 -0.247 0.000 1.030 54 N CA 1.443 54.395 53.050 -0.164 0.000 0.856 54 N CB 0.163 38.736 38.487 0.143 0.000 1.023 54 N HN 0.221 nan 8.380 nan 0.000 0.424 55 K N 0.724 121.039 120.400 -0.142 0.000 2.007 55 K HA -0.008 4.311 4.320 -0.002 0.000 0.206 55 K C 2.215 178.708 176.600 -0.178 0.000 1.047 55 K CA 0.619 56.828 56.287 -0.129 0.000 0.937 55 K CB -0.894 31.569 32.500 -0.061 0.000 0.718 55 K HN 0.096 nan 8.250 nan 0.000 0.438 56 V N 1.448 121.260 119.914 -0.171 0.000 2.427 56 V HA -0.133 3.985 4.120 -0.002 0.000 0.248 56 V C 2.139 178.107 176.094 -0.210 0.000 1.051 56 V CA 1.247 63.470 62.300 -0.129 0.000 1.048 56 V CB -0.279 31.508 31.823 -0.060 0.000 0.666 56 V HN -0.040 nan 8.190 nan 0.000 0.456 57 V N 0.410 119.981 119.914 -0.571 0.000 3.633 57 V HA 0.172 4.291 4.120 -0.002 0.000 0.283 57 V C 0.933 176.437 176.094 -0.984 0.000 1.305 57 V CA -0.030 61.652 62.300 -1.031 0.000 1.153 57 V CB -0.823 30.013 31.823 -1.646 0.000 0.950 57 V HN 0.664 nan 8.190 nan 0.000 0.432 58 R N -1.274 118.851 120.500 -0.624 0.000 3.422 58 R HA -0.231 4.108 4.340 -0.002 0.000 0.267 58 R C 0.587 176.626 176.300 -0.435 0.000 1.074 58 R CA 0.713 56.558 56.100 -0.426 0.000 0.718 58 R CB -3.127 26.992 30.300 -0.301 0.000 1.157 58 R HN 0.536 nan 8.270 nan 0.000 0.440 59 F N 0.423 120.060 119.950 -0.522 0.000 2.558 59 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 59 F C 1.880 177.419 175.800 -0.435 0.000 1.119 59 F CA 0.054 57.605 58.000 -0.749 0.000 1.451 59 F CB 0.084 38.556 39.000 -0.880 0.000 1.091 59 F HN 0.086 nan 8.300 nan 0.000 0.563 60 D N 1.065 121.401 120.400 -0.107 0.000 2.689 60 D HA -0.353 4.286 4.640 -0.002 0.000 0.420 60 D C 1.703 177.999 176.300 -0.007 0.000 1.128 60 D CA 1.829 55.806 54.000 -0.039 0.000 1.294 60 D CB -0.351 40.412 40.800 -0.060 0.000 1.419 60 D HN 0.082 nan 8.370 nan 0.000 0.505 61 K N 0.064 120.447 120.400 -0.027 0.000 2.458 61 K HA 0.102 4.421 4.320 -0.002 0.000 0.194 61 K C -0.039 176.565 176.600 0.008 0.000 1.024 61 K CA -0.159 56.130 56.287 0.004 0.000 1.108 61 K CB -0.173 32.328 32.500 0.000 0.000 0.846 61 K HN 0.165 nan 8.250 nan 0.000 0.518 62 L N 3.110 124.307 121.223 -0.043 0.000 2.499 62 L HA 0.067 4.405 4.340 -0.002 0.000 0.273 62 L C -2.127 174.847 176.870 0.174 0.000 1.195 62 L CA -1.607 53.215 54.840 -0.031 0.000 0.882 62 L CB 0.418 42.269 42.059 -0.346 0.000 1.133 62 L HN -0.015 nan 8.230 nan 0.000 0.483 63 P HA 0.105 nan 4.420 nan 0.000 0.271 63 P C 0.568 178.026 177.300 0.263 0.000 1.220 63 P CA 0.484 63.689 63.100 0.175 0.000 0.768 63 P CB 0.975 32.739 31.700 0.107 0.000 0.848 64 G N 1.546 110.452 108.800 0.176 0.000 2.213 64 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.226 64 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.226 64 G C -0.098 174.771 174.900 -0.052 0.000 0.992 64 G CA -0.556 44.568 45.100 0.040 0.000 0.632 64 G HN 0.412 nan 8.290 nan 0.000 0.511 65 F N 0.620 120.624 119.950 0.089 0.000 2.483 65 F HA 0.662 5.188 4.527 -0.002 0.000 0.329 65 F C 1.077 176.946 175.800 0.115 0.000 1.064 65 F CA 0.245 58.318 58.000 0.121 0.000 0.986 65 F CB 1.931 40.924 39.000 -0.011 0.000 1.218 65 F HN 0.940 nan 8.300 nan 0.000 0.484 66 G N 1.042 110.043 108.800 0.335 0.000 2.655 66 G HA2 0.004 3.963 3.960 -0.002 0.000 0.680 66 G HA3 0.004 3.963 3.960 -0.002 0.000 0.680 66 G C -1.153 173.820 174.900 0.122 0.000 1.302 66 G CA -0.863 44.370 45.100 0.222 0.000 0.872 66 G HN 0.805 nan 8.290 nan 0.000 0.540 70 E N 2.485 122.645 120.200 -0.066 0.000 2.347 70 E HA -0.005 4.343 4.350 -0.002 0.000 0.196 70 E C 1.770 178.311 176.600 -0.097 0.000 1.008 70 E CA 1.124 57.459 56.400 -0.109 0.000 0.852 70 E CB 0.291 29.962 29.700 -0.048 0.000 0.783 70 E HN 0.519 nan 8.360 nan 0.000 0.505 71 A N 0.218 122.998 122.820 -0.066 0.000 2.238 71 A HA 0.040 4.358 4.320 -0.002 0.000 0.210 71 A C 1.535 179.082 177.584 -0.061 0.000 1.179 71 A CA 0.031 52.035 52.037 -0.055 0.000 0.827 71 A CB 0.136 19.113 19.000 -0.037 0.000 0.856 71 A HN 0.209 nan 8.150 nan 0.000 0.488 72 Q N -1.494 118.261 119.800 -0.074 0.000 2.246 72 Q HA 0.069 4.408 4.340 -0.002 0.000 0.202 72 Q C 1.453 177.395 176.000 -0.096 0.000 0.883 72 Q CA -0.096 55.663 55.803 -0.073 0.000 0.952 72 Q CB -0.130 28.569 28.738 -0.066 0.000 1.078 72 Q HN 0.699 nan 8.270 nan 0.000 0.493 73 c N 0.021 118.550 118.600 -0.117 0.000 2.446 73 c HA -0.008 4.560 4.570 -0.002 0.000 0.277 73 c C 2.139 176.163 174.090 -0.109 0.000 1.275 73 c CA 1.169 57.413 56.329 -0.143 0.000 1.727 73 c CB -0.908 41.501 42.510 -0.168 0.000 2.010 73 c HN 0.683 nan 8.230 nan 0.000 0.486 74 G N -0.147 108.602 108.800 -0.085 0.000 3.337 74 G HA2 0.255 4.214 3.960 -0.002 0.000 0.226 74 G HA3 0.255 4.214 3.960 -0.002 0.000 0.226 74 G C 0.929 175.794 174.900 -0.060 0.000 1.295 74 G CA 1.217 46.276 45.100 -0.068 0.000 1.427 74 G HN 0.759 nan 8.290 nan 0.000 0.535 75 T N -5.167 109.347 114.554 -0.067 0.000 3.384 75 T HA 0.437 4.786 4.350 -0.002 0.000 0.151 75 T C 0.667 175.330 174.700 -0.061 0.000 0.896 75 T CA 0.786 62.852 62.100 -0.057 0.000 0.896 75 T CB 1.045 69.882 68.868 -0.052 0.000 1.319 75 T HN 0.429 nan 8.240 nan 0.000 0.293 76 S N 0.711 116.371 115.700 -0.068 0.000 3.895 76 S HA 0.355 4.823 4.470 -0.002 0.000 0.096 76 S C -0.704 173.853 174.600 -0.071 0.000 0.858 76 S CA -0.120 58.039 58.200 -0.069 0.000 0.827 76 S CB -0.693 62.474 63.200 -0.054 0.000 1.078 76 S HN 1.367 nan 8.310 nan 0.000 0.717 77 V N 0.521 120.384 119.914 -0.085 0.000 2.769 77 V HA 0.680 4.798 4.120 -0.002 0.000 0.312 77 V C 0.451 176.481 176.094 -0.106 0.000 1.058 77 V CA -0.908 61.343 62.300 -0.082 0.000 0.952 77 V CB 1.752 33.530 31.823 -0.075 0.000 1.019 77 V HN 0.401 nan 8.190 nan 0.000 0.445 78 N N 2.330 120.975 118.700 -0.092 0.000 3.027 78 N HA 0.102 4.841 4.740 -0.002 0.000 0.309 78 N C -0.129 175.301 175.510 -0.132 0.000 1.222 78 N CA 0.139 53.127 53.050 -0.104 0.000 1.187 78 N CB -0.090 38.355 38.487 -0.069 0.000 1.458 78 N HN 0.649 nan 8.380 nan 0.000 0.535 79 V N 1.890 121.686 119.914 -0.197 0.000 2.740 79 V HA -0.036 4.083 4.120 -0.002 0.000 0.303 79 V C 1.010 176.922 176.094 -0.304 0.000 1.054 79 V CA 0.121 62.249 62.300 -0.286 0.000 1.106 79 V CB 0.090 31.668 31.823 -0.407 0.000 0.957 79 V HN 0.736 nan 8.190 nan 0.000 0.486 80 H N 1.435 120.192 119.070 -0.521 0.000 2.861 80 H HA -0.235 4.320 4.556 -0.002 0.000 0.289 80 H C 1.928 177.112 175.328 -0.240 0.000 1.176 80 H CA 0.194 55.817 56.048 -0.709 0.000 1.146 80 H CB -1.015 28.372 29.762 -0.624 0.000 1.330 80 H HN 0.939 nan 8.280 nan 0.000 0.379 81 S N -0.017 115.657 115.700 -0.043 0.000 2.368 81 S HA -0.292 4.176 4.470 -0.002 0.000 0.226 81 S C 2.436 177.061 174.600 0.043 0.000 1.044 81 S CA 1.789 59.983 58.200 -0.009 0.000 1.062 81 S CB -0.624 62.571 63.200 -0.009 0.000 0.931 81 S HN 0.643 nan 8.310 nan 0.000 0.440 82 S N 1.877 117.639 115.700 0.104 0.000 2.407 82 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 82 S C 1.785 176.433 174.600 0.080 0.000 1.036 82 S CA 1.363 59.622 58.200 0.099 0.000 1.013 82 S CB -0.735 62.541 63.200 0.127 0.000 0.820 82 S HN 0.495 nan 8.310 nan 0.000 0.476 83 L N 1.105 122.416 121.223 0.146 0.000 2.189 83 L HA 0.369 4.707 4.340 -0.002 0.000 0.199 83 L C 2.589 179.488 176.870 0.049 0.000 1.074 83 L CA 1.138 56.043 54.840 0.109 0.000 0.783 83 L CB -0.508 41.686 42.059 0.224 0.000 0.955 83 L HN 0.097 nan 8.230 nan 0.000 0.460 84 R N -0.170 120.351 120.500 0.034 0.000 2.189 84 R HA -0.118 4.220 4.340 -0.002 0.000 0.223 84 R C 1.627 177.895 176.300 -0.053 0.000 1.092 84 R CA 1.160 57.235 56.100 -0.042 0.000 0.989 84 R CB -0.377 29.832 30.300 -0.151 0.000 0.876 84 R HN 0.412 nan 8.270 nan 0.000 0.457 85 D N 0.747 121.122 120.400 -0.041 0.000 2.117 85 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 85 D C 1.819 178.075 176.300 -0.074 0.000 0.982 85 D CA 1.049 55.023 54.000 -0.042 0.000 0.828 85 D CB -0.043 40.745 40.800 -0.020 0.000 0.967 85 D HN 0.186 nan 8.370 nan 0.000 0.464 86 I N 0.023 120.513 120.570 -0.134 0.000 2.163 86 I HA -0.237 3.931 4.170 -0.002 0.000 0.240 86 I C 2.206 178.204 176.117 -0.198 0.000 1.081 86 I CA 0.467 61.603 61.300 -0.274 0.000 1.353 86 I CB -0.127 37.644 38.000 -0.382 0.000 1.054 86 I HN -0.009 nan 8.210 nan 0.000 0.407 87 L N 0.948 122.101 121.223 -0.117 0.000 2.012 87 L HA -0.263 4.075 4.340 -0.002 0.000 0.210 87 L C 2.099 178.961 176.870 -0.013 0.000 1.073 87 L CA 2.065 56.877 54.840 -0.047 0.000 0.748 87 L CB -1.092 40.998 42.059 0.053 0.000 0.891 87 L HN 0.272 nan 8.230 nan 0.000 0.431 88 N N -1.601 117.088 118.700 -0.018 0.000 2.120 88 N HA -0.257 4.482 4.740 -0.002 0.000 0.188 88 N C 1.788 177.306 175.510 0.014 0.000 1.024 88 N CA 1.056 54.106 53.050 0.001 0.000 0.852 88 N CB -0.115 38.360 38.487 -0.021 0.000 1.003 88 N HN 0.480 nan 8.380 nan 0.000 0.424 89 Q N 1.445 121.246 119.800 0.001 0.000 2.050 89 Q HA -0.159 4.179 4.340 -0.002 0.000 0.202 89 Q C 2.122 178.170 176.000 0.079 0.000 0.980 89 Q CA 1.440 57.269 55.803 0.042 0.000 0.840 89 Q CB -0.097 28.677 28.738 0.060 0.000 0.898 89 Q HN 0.574 nan 8.270 nan 0.000 0.424 90 I N -1.341 119.232 120.570 0.006 0.000 3.111 90 I HA -0.011 4.157 4.170 -0.002 0.000 0.272 90 I C 1.609 177.830 176.117 0.173 0.000 1.268 90 I CA 1.271 62.599 61.300 0.046 0.000 1.467 90 I CB -0.320 37.414 38.000 -0.443 0.000 1.087 90 I HN 0.096 nan 8.210 nan 0.000 0.467 91 T N -2.237 112.408 114.554 0.152 0.000 3.060 91 T HA 0.228 4.577 4.350 -0.002 0.000 0.249 91 T C 0.775 175.562 174.700 0.145 0.000 1.079 91 T CA -0.250 61.994 62.100 0.241 0.000 1.013 91 T CB -0.178 68.831 68.868 0.235 0.000 0.975 91 T HN 0.273 nan 8.240 nan 0.000 0.518 92 K N 2.812 123.266 120.400 0.091 0.000 2.350 92 K HA 0.321 4.640 4.320 -0.002 0.000 0.279 92 K C -2.649 173.949 176.600 -0.003 0.000 1.027 92 K CA -1.818 54.494 56.287 0.041 0.000 0.969 92 K CB 0.310 32.827 32.500 0.028 0.000 0.954 92 K HN 0.146 nan 8.250 nan 0.000 0.474 93 P HA -0.045 nan 4.420 nan 0.000 0.265 93 P C -1.116 176.127 177.300 -0.095 0.000 1.193 93 P CA 0.079 63.151 63.100 -0.047 0.000 0.765 93 P CB 0.424 32.109 31.700 -0.024 0.000 0.823 94 N N 0.223 118.827 118.700 -0.159 0.000 2.934 94 N HA 0.304 5.042 4.740 -0.002 0.000 0.253 94 N C -0.721 174.690 175.510 -0.165 0.000 1.466 94 N CA -0.760 52.180 53.050 -0.183 0.000 0.858 94 N CB 0.416 38.719 38.487 -0.306 0.000 1.459 94 N HN 0.198 nan 8.380 nan 0.000 0.532 95 D N -0.811 119.518 120.400 -0.118 0.000 2.368 95 D HA 0.057 4.696 4.640 -0.002 0.000 0.218 95 D C 0.835 177.104 176.300 -0.053 0.000 1.112 95 D CA 0.102 54.059 54.000 -0.072 0.000 0.834 95 D CB -0.172 40.608 40.800 -0.033 0.000 0.953 95 D HN 0.428 nan 8.370 nan 0.000 0.505 96 V N -3.097 116.763 119.914 -0.090 0.000 3.539 96 V HA 0.388 4.507 4.120 -0.002 0.000 0.262 96 V C 0.005 176.155 176.094 0.092 0.000 1.381 96 V CA 0.102 62.422 62.300 0.032 0.000 1.060 96 V CB -0.883 31.030 31.823 0.150 0.000 0.842 96 V HN 0.169 nan 8.190 nan 0.000 0.445 97 Y N -0.575 119.728 120.300 0.005 0.000 2.689 97 Y HA 0.865 5.413 4.550 -0.003 0.000 0.333 97 Y C -0.873 175.023 175.900 -0.007 0.000 1.208 97 Y CA -0.781 57.284 58.100 -0.058 0.000 1.055 97 Y CB 0.968 39.429 38.460 0.001 0.000 1.304 97 Y HN 0.118 nan 8.280 nan 0.000 0.455 98 S N 1.213 117.012 115.700 0.165 0.000 2.557 98 S HA 0.747 5.216 4.470 -0.002 0.000 0.291 98 S C -1.835 173.021 174.600 0.426 0.000 1.116 98 S CA -0.492 57.819 58.200 0.184 0.000 0.992 98 S CB 1.630 64.845 63.200 0.026 0.000 1.028 98 S HN 0.843 nan 8.310 nan 0.000 0.484 99 F N 2.349 122.497 119.950 0.330 0.000 2.577 99 F HA 0.580 5.106 4.527 -0.002 0.000 0.344 99 F C -0.603 175.341 175.800 0.240 0.000 1.145 99 F CA -0.150 58.090 58.000 0.400 0.000 0.996 99 F CB 1.641 40.920 39.000 0.466 0.000 1.248 99 F HN 0.673 nan 8.300 nan 0.000 0.447 100 S N 6.421 122.148 115.700 0.044 0.000 2.433 100 S HA 0.631 5.099 4.470 -0.002 0.000 0.310 100 S C -1.231 173.320 174.600 -0.082 0.000 1.097 100 S CA -0.513 57.695 58.200 0.014 0.000 1.103 100 S CB 1.415 64.601 63.200 -0.022 0.000 0.992 100 S HN 0.577 nan 8.310 nan 0.000 0.469 101 L N 3.457 124.693 121.223 0.022 0.000 2.333 101 L HA 0.818 5.156 4.340 -0.002 0.000 0.280 101 L C -0.642 176.260 176.870 0.054 0.000 1.004 101 L CA -0.497 54.369 54.840 0.044 0.000 0.820 101 L CB 1.251 43.423 42.059 0.188 0.000 1.247 101 L HN 0.675 nan 8.230 nan 0.000 0.416 102 A N 3.513 126.351 122.820 0.030 0.000 2.536 102 A HA 0.708 5.027 4.320 -0.002 0.000 0.329 102 A C -0.638 177.120 177.584 0.290 0.000 1.321 102 A CA -0.326 51.710 52.037 -0.001 0.000 0.804 102 A CB 0.592 19.407 19.000 -0.310 0.000 1.126 102 A HN 0.618 nan 8.150 nan 0.000 0.480 103 S N 2.007 117.961 115.700 0.424 0.000 2.605 103 S HA 0.787 5.255 4.470 -0.002 0.000 0.308 103 S C -0.517 174.274 174.600 0.317 0.000 1.113 103 S CA -0.594 57.817 58.200 0.351 0.000 1.049 103 S CB 0.704 64.058 63.200 0.257 0.000 1.001 103 S HN 0.897 nan 8.310 nan 0.000 0.480 104 R N 4.006 124.643 120.500 0.228 0.000 2.629 104 R HA 0.466 4.805 4.340 -0.002 0.000 0.266 104 R C -2.065 174.227 176.300 -0.013 0.000 1.051 104 R CA -0.665 55.423 56.100 -0.020 0.000 0.895 104 R CB 0.947 31.011 30.300 -0.393 0.000 1.246 104 R HN 0.597 nan 8.270 nan 0.000 0.459 105 L N 4.242 125.410 121.223 -0.092 0.000 2.276 105 L HA 0.445 4.784 4.340 -0.002 0.000 0.286 105 L C -1.110 175.709 176.870 -0.085 0.000 1.024 105 L CA -0.686 54.164 54.840 0.017 0.000 0.826 105 L CB 1.060 43.162 42.059 0.071 0.000 1.211 105 L HN 0.592 nan 8.230 nan 0.000 0.422 106 Y N 2.535 122.898 120.300 0.104 0.000 2.327 106 Y HA 0.563 5.112 4.550 -0.002 0.000 0.336 106 Y C 0.501 176.536 175.900 0.224 0.000 1.035 106 Y CA -0.303 57.855 58.100 0.095 0.000 1.165 106 Y CB 1.641 40.186 38.460 0.142 0.000 1.181 106 Y HN 0.574 nan 8.280 nan 0.000 0.494 107 A N 2.809 125.778 122.820 0.249 0.000 2.374 107 A HA 0.475 4.794 4.320 -0.002 0.000 0.317 107 A C -0.653 177.010 177.584 0.132 0.000 1.094 107 A CA -0.950 51.266 52.037 0.298 0.000 0.765 107 A CB 1.027 20.168 19.000 0.235 0.000 1.268 107 A HN 0.580 nan 8.150 nan 0.000 0.438 108 E N 1.397 121.694 120.200 0.161 0.000 2.694 108 E HA -0.085 4.263 4.350 -0.002 0.000 0.250 108 E C 1.258 177.703 176.600 -0.258 0.000 0.963 108 E CA 0.641 56.940 56.400 -0.169 0.000 0.949 108 E CB 0.490 29.816 29.700 -0.624 0.000 0.911 108 E HN 0.771 nan 8.360 nan 0.000 0.500 109 E N 4.556 124.626 120.200 -0.217 0.000 2.267 109 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 109 E C 1.145 177.683 176.600 -0.102 0.000 0.998 109 E CA 0.996 57.316 56.400 -0.134 0.000 0.830 109 E CB -0.051 29.573 29.700 -0.127 0.000 0.751 109 E HN 0.370 nan 8.360 nan 0.000 0.491 110 R N 0.065 120.464 120.500 -0.168 0.000 2.235 110 R HA 0.033 4.371 4.340 -0.002 0.000 0.213 110 R C 0.224 176.549 176.300 0.042 0.000 1.059 110 R CA 0.352 56.401 56.100 -0.085 0.000 0.997 110 R CB -0.128 30.112 30.300 -0.100 0.000 0.884 110 R HN 0.311 nan 8.270 nan 0.000 0.462 111 Y N 2.887 123.203 120.300 0.025 0.000 2.393 111 Y HA 0.146 4.694 4.550 -0.003 0.000 0.338 111 Y C -1.691 174.215 175.900 0.010 0.000 1.029 111 Y CA -2.683 55.428 58.100 0.018 0.000 1.239 111 Y CB 0.485 38.960 38.460 0.025 0.000 1.170 111 Y HN -0.059 nan 8.280 nan 0.000 0.515 112 P HA 0.116 nan 4.420 nan 0.000 0.282 112 P C -0.580 176.763 177.300 0.072 0.000 1.274 112 P CA -0.009 63.144 63.100 0.087 0.000 0.770 112 P CB 1.082 32.817 31.700 0.058 0.000 0.867 113 I N 4.100 124.713 120.570 0.071 0.000 2.440 113 I HA 0.225 4.393 4.170 -0.002 0.000 0.294 113 I C 1.104 177.259 176.117 0.063 0.000 0.995 113 I CA -0.991 60.353 61.300 0.072 0.000 1.306 113 I CB 0.706 38.772 38.000 0.111 0.000 1.407 113 I HN 0.256 nan 8.210 nan 0.000 0.501 114 L N 7.933 129.193 121.223 0.062 0.000 2.410 114 L HA 0.117 4.455 4.340 -0.002 0.000 0.273 114 L C -0.919 176.004 176.870 0.088 0.000 1.152 114 L CA -1.175 53.700 54.840 0.059 0.000 0.855 114 L CB 0.373 42.459 42.059 0.045 0.000 1.129 114 L HN 0.393 nan 8.230 nan 0.000 0.463 115 P HA -0.208 nan 4.420 nan 0.000 0.218 115 P C 1.109 178.425 177.300 0.027 0.000 1.148 115 P CA 1.197 64.317 63.100 0.033 0.000 0.822 115 P CB 0.305 32.013 31.700 0.014 0.000 0.784 116 E N -1.205 119.017 120.200 0.035 0.000 2.106 116 E HA -0.211 4.137 4.350 -0.002 0.000 0.192 116 E C 2.079 178.699 176.600 0.033 0.000 0.984 116 E CA 0.611 57.023 56.400 0.020 0.000 0.806 116 E CB -0.431 29.281 29.700 0.020 0.000 0.750 116 E HN 0.128 nan 8.360 nan 0.000 0.458 117 Y N 1.034 121.315 120.300 -0.033 0.000 2.133 117 Y HA -0.160 4.389 4.550 -0.002 0.000 0.287 117 Y C 1.921 177.807 175.900 -0.023 0.000 1.134 117 Y CA 1.566 59.647 58.100 -0.031 0.000 1.133 117 Y CB -0.387 38.057 38.460 -0.028 0.000 0.987 117 Y HN 0.001 nan 8.280 nan 0.000 0.502 118 L N 0.101 121.292 121.223 -0.053 0.000 2.079 118 L HA -0.308 4.031 4.340 -0.002 0.000 0.210 118 L C 2.526 179.309 176.870 -0.146 0.000 1.081 118 L CA 1.672 56.439 54.840 -0.122 0.000 0.752 118 L CB -0.615 41.437 42.059 -0.012 0.000 0.896 118 L HN 0.374 nan 8.230 nan 0.000 0.433 119 Q N -1.212 118.526 119.800 -0.104 0.000 2.020 119 Q HA -0.273 4.065 4.340 -0.002 0.000 0.202 119 Q C 2.519 178.437 176.000 -0.137 0.000 0.982 119 Q CA 2.029 57.774 55.803 -0.096 0.000 0.838 119 Q CB -0.476 28.222 28.738 -0.068 0.000 0.899 119 Q HN 0.599 nan 8.270 nan 0.000 0.423 120 c N 0.471 118.967 118.600 -0.173 0.000 2.413 120 c HA -0.128 4.441 4.570 -0.002 0.000 0.276 120 c C 2.770 176.736 174.090 -0.206 0.000 1.248 120 c CA 1.202 57.414 56.329 -0.194 0.000 1.742 120 c CB -0.984 41.411 42.510 -0.193 0.000 2.017 120 c HN 0.548 nan 8.230 nan 0.000 0.481 121 V N 1.580 121.313 119.914 -0.302 0.000 2.427 121 V HA -0.132 3.986 4.120 -0.002 0.000 0.248 121 V C 2.571 178.607 176.094 -0.097 0.000 1.051 121 V CA 2.376 64.560 62.300 -0.194 0.000 1.048 121 V CB -1.110 30.515 31.823 -0.330 0.000 0.666 121 V HN 0.643 nan 8.190 nan 0.000 0.456 122 K N 1.386 121.715 120.400 -0.118 0.000 2.283 122 K HA -0.183 4.136 4.320 -0.002 0.000 0.202 122 K C 1.904 178.455 176.600 -0.082 0.000 1.048 122 K CA 2.111 58.350 56.287 -0.079 0.000 0.948 122 K CB -0.176 32.280 32.500 -0.074 0.000 0.742 122 K HN 0.738 nan 8.250 nan 0.000 0.458 123 E N 0.217 120.351 120.200 -0.109 0.000 2.216 123 E HA 0.037 4.386 4.350 -0.002 0.000 0.192 123 E C 1.911 178.406 176.600 -0.176 0.000 0.973 123 E CA 0.155 56.480 56.400 -0.125 0.000 0.851 123 E CB 0.232 29.855 29.700 -0.129 0.000 0.804 123 E HN 0.339 nan 8.360 nan 0.000 0.477 124 L N -0.976 120.111 121.223 -0.226 0.000 2.388 124 L HA 0.128 4.467 4.340 -0.002 0.000 0.209 124 L C 0.395 176.863 176.870 -0.670 0.000 1.061 124 L CA 0.227 54.792 54.840 -0.457 0.000 0.834 124 L CB 0.394 42.136 42.059 -0.529 0.000 1.029 124 L HN 0.058 nan 8.230 nan 0.000 0.473 125 Y N 0.085 120.352 120.300 -0.054 0.000 2.517 125 Y HA 0.333 4.882 4.550 -0.001 0.000 0.330 125 Y C 0.219 176.109 175.900 -0.017 0.000 0.917 125 Y CA -0.921 57.173 58.100 -0.010 0.000 1.131 125 Y CB 0.163 38.627 38.460 0.006 0.000 1.175 125 Y HN -0.047 nan 8.280 nan 0.000 0.620 126 R N 1.256 121.780 120.500 0.041 0.000 2.695 126 R HA -0.029 4.309 4.340 -0.002 0.000 0.304 126 R C 1.197 177.533 176.300 0.059 0.000 0.836 126 R CA 1.900 58.017 56.100 0.028 0.000 1.135 126 R CB -0.327 29.982 30.300 0.016 0.000 0.882 126 R HN 0.960 nan 8.270 nan 0.000 0.413 127 G N 2.375 111.186 108.800 0.017 0.000 2.143 127 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.249 127 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.249 127 G C 0.796 175.666 174.900 -0.049 0.000 0.981 127 G CA 0.350 45.446 45.100 -0.007 0.000 0.665 127 G HN 0.836 nan 8.290 nan 0.000 0.528 128 G N -0.839 107.952 108.800 -0.015 0.000 2.402 128 G HA2 0.214 4.172 3.960 -0.002 0.000 0.216 128 G HA3 0.214 4.172 3.960 -0.002 0.000 0.216 128 G C 0.794 175.629 174.900 -0.108 0.000 1.162 128 G CA 1.162 46.246 45.100 -0.026 0.000 0.777 128 G HN 0.868 nan 8.290 nan 0.000 0.539 129 L N 0.674 121.833 121.223 -0.108 0.000 2.313 129 L HA 0.681 5.020 4.340 -0.002 0.000 0.283 129 L C -1.509 175.245 176.870 -0.193 0.000 1.013 129 L CA -0.578 54.203 54.840 -0.097 0.000 0.816 129 L CB 1.698 43.799 42.059 0.070 0.000 1.236 129 L HN 0.121 nan 8.230 nan 0.000 0.419 130 E N 7.436 127.446 120.200 -0.315 0.000 2.241 130 E HA 0.565 4.913 4.350 -0.002 0.000 0.263 130 E C -2.633 173.868 176.600 -0.164 0.000 0.882 130 E CA -1.972 54.230 56.400 -0.331 0.000 0.769 130 E CB 2.047 31.340 29.700 -0.678 0.000 1.185 130 E HN 0.363 nan 8.360 nan 0.000 0.415 131 P HA 0.269 nan 4.420 nan 0.000 0.275 131 P C -0.679 176.557 177.300 -0.106 0.000 1.228 131 P CA -0.250 62.807 63.100 -0.071 0.000 0.786 131 P CB 1.140 32.806 31.700 -0.057 0.000 0.927 132 I N 1.295 121.731 120.570 -0.224 0.000 2.908 132 I HA 0.265 4.434 4.170 -0.002 0.000 0.300 132 I C -0.999 174.827 176.117 -0.485 0.000 1.385 132 I CA -1.009 60.078 61.300 -0.356 0.000 1.004 132 I CB 2.501 40.218 38.000 -0.471 0.000 1.309 132 I HN 0.140 nan 8.210 nan 0.000 0.449 133 N N 5.383 123.872 118.700 -0.351 0.000 2.555 133 N HA 0.214 4.952 4.740 -0.002 0.000 0.244 133 N C -0.180 175.210 175.510 -0.200 0.000 1.114 133 N CA 0.155 53.061 53.050 -0.239 0.000 0.963 133 N CB 0.028 38.440 38.487 -0.125 0.000 1.276 133 N HN 0.440 nan 8.380 nan 0.000 0.510 134 F N 1.041 120.951 119.950 -0.067 0.000 2.179 134 F HA 0.093 4.618 4.527 -0.002 0.000 0.292 134 F C 2.365 178.134 175.800 -0.051 0.000 1.089 134 F CA 0.552 58.519 58.000 -0.055 0.000 1.295 134 F CB -0.642 38.327 39.000 -0.053 0.000 1.041 134 F HN 0.503 nan 8.300 nan 0.000 0.487 135 Q N 0.101 119.977 119.800 0.127 0.000 2.096 135 Q HA -0.232 4.107 4.340 -0.002 0.000 0.208 135 Q C 1.511 177.533 176.000 0.036 0.000 0.993 135 Q CA 2.665 58.501 55.803 0.056 0.000 0.862 135 Q CB -0.189 28.554 28.738 0.009 0.000 0.915 135 Q HN 0.477 nan 8.270 nan 0.000 0.416 136 T N -4.279 110.286 114.554 0.018 0.000 3.085 136 T HA 0.595 4.943 4.350 -0.002 0.000 0.264 136 T C 0.131 174.837 174.700 0.011 0.000 1.019 136 T CA 0.118 62.225 62.100 0.011 0.000 0.910 136 T CB 1.244 70.111 68.868 -0.001 0.000 1.059 136 T HN 0.215 nan 8.240 nan 0.000 0.542 137 A N 0.248 123.080 122.820 0.020 0.000 3.165 137 A HA 0.860 5.178 4.320 -0.002 0.000 0.212 137 A C 1.519 179.129 177.584 0.043 0.000 0.935 137 A CA 0.056 52.103 52.037 0.016 0.000 1.100 137 A CB -0.475 18.519 19.000 -0.010 0.000 1.260 137 A HN 0.432 nan 8.150 nan 0.000 0.532 138 A N 0.441 123.306 122.820 0.074 0.000 1.869 138 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 138 A C 1.739 179.376 177.584 0.088 0.000 1.203 138 A CA 2.212 54.319 52.037 0.117 0.000 0.638 138 A CB -0.430 18.619 19.000 0.082 0.000 0.831 138 A HN 0.506 nan 8.150 nan 0.000 0.450 139 D N -1.485 118.944 120.400 0.048 0.000 2.218 139 D HA -0.132 4.506 4.640 -0.002 0.000 0.204 139 D C 2.105 178.420 176.300 0.026 0.000 0.976 139 D CA 1.637 55.657 54.000 0.034 0.000 0.853 139 D CB -0.077 40.736 40.800 0.022 0.000 0.939 139 D HN 0.579 nan 8.370 nan 0.000 0.481 140 Q N 0.921 120.732 119.800 0.019 0.000 2.083 140 Q HA -0.024 4.315 4.340 -0.002 0.000 0.198 140 Q C 1.908 177.901 176.000 -0.010 0.000 0.969 140 Q CA 1.801 57.605 55.803 0.002 0.000 0.838 140 Q CB -0.398 28.336 28.738 -0.006 0.000 0.900 140 Q HN 0.132 nan 8.270 nan 0.000 0.436 141 A N 0.757 123.573 122.820 -0.007 0.000 1.902 141 A HA -0.215 4.103 4.320 -0.002 0.000 0.217 141 A C 2.192 179.760 177.584 -0.026 0.000 1.181 141 A CA 1.691 53.698 52.037 -0.051 0.000 0.623 141 A CB -0.693 18.294 19.000 -0.022 0.000 0.818 141 A HN 0.442 nan 8.150 nan 0.000 0.443 142 R N -0.117 120.408 120.500 0.042 0.000 2.073 142 R HA -0.200 4.139 4.340 -0.002 0.000 0.234 142 R C 2.274 178.575 176.300 0.001 0.000 1.134 142 R CA 1.878 57.996 56.100 0.030 0.000 0.952 142 R CB -0.363 29.961 30.300 0.040 0.000 0.850 142 R HN 0.735 nan 8.270 nan 0.000 0.433 143 E N 0.516 120.719 120.200 0.005 0.000 2.085 143 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 143 E C 2.092 178.697 176.600 0.008 0.000 0.994 143 E CA 1.341 57.746 56.400 0.009 0.000 0.801 143 E CB -0.139 29.567 29.700 0.010 0.000 0.743 143 E HN 0.438 nan 8.360 nan 0.000 0.453 144 L N 0.590 121.802 121.223 -0.017 0.000 2.017 144 L HA -0.210 4.128 4.340 -0.002 0.000 0.208 144 L C 2.680 179.546 176.870 -0.007 0.000 1.073 144 L CA 1.198 56.029 54.840 -0.013 0.000 0.745 144 L CB -0.356 41.665 42.059 -0.064 0.000 0.894 144 L HN 0.265 nan 8.230 nan 0.000 0.432 145 I N -0.183 120.301 120.570 -0.142 0.000 2.163 145 I HA -0.316 3.852 4.170 -0.002 0.000 0.243 145 I C 2.219 178.400 176.117 0.107 0.000 1.085 145 I CA 1.207 62.401 61.300 -0.176 0.000 1.347 145 I CB -0.453 37.321 38.000 -0.378 0.000 1.044 145 I HN 0.348 nan 8.210 nan 0.000 0.408 146 N N 0.514 119.253 118.700 0.064 0.000 2.149 146 N HA -0.144 4.594 4.740 -0.002 0.000 0.188 146 N C 2.016 177.581 175.510 0.092 0.000 1.019 146 N CA 1.437 54.535 53.050 0.080 0.000 0.857 146 N CB -0.351 38.163 38.487 0.045 0.000 0.997 146 N HN 0.199 nan 8.380 nan 0.000 0.426 147 S N -0.263 115.496 115.700 0.097 0.000 2.383 147 S HA -0.114 4.355 4.470 -0.002 0.000 0.227 147 S C 1.571 176.255 174.600 0.141 0.000 1.026 147 S CA 0.628 58.884 58.200 0.094 0.000 0.981 147 S CB -0.210 63.041 63.200 0.085 0.000 0.818 147 S HN 0.556 nan 8.310 nan 0.000 0.472 148 W N 2.345 123.671 121.300 0.044 0.000 2.354 148 W HA -0.135 4.524 4.660 -0.003 0.000 0.315 148 W C 1.926 178.493 176.519 0.080 0.000 1.206 148 W CA 1.006 58.400 57.345 0.082 0.000 1.290 148 W CB -0.742 28.814 29.460 0.160 0.000 1.152 148 W HN -0.010 nan 8.180 nan 0.000 0.489 149 V N 0.987 120.942 119.914 0.068 0.000 2.287 149 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 149 V C 2.325 178.299 176.094 -0.201 0.000 1.053 149 V CA 2.487 64.679 62.300 -0.180 0.000 1.027 149 V CB -1.135 30.725 31.823 0.061 0.000 0.646 149 V HN 0.344 nan 8.190 nan 0.000 0.447 150 E N -0.194 119.954 120.200 -0.087 0.000 2.051 150 E HA -0.248 4.100 4.350 -0.002 0.000 0.192 150 E C 2.448 178.976 176.600 -0.121 0.000 0.991 150 E CA 1.565 57.915 56.400 -0.084 0.000 0.799 150 E CB -0.205 29.473 29.700 -0.035 0.000 0.748 150 E HN 0.508 nan 8.360 nan 0.000 0.449 151 S N -0.121 115.505 115.700 -0.124 0.000 2.370 151 S HA -0.154 4.314 4.470 -0.002 0.000 0.226 151 S C 1.918 176.400 174.600 -0.197 0.000 1.033 151 S CA 1.112 59.238 58.200 -0.124 0.000 1.011 151 S CB -0.098 63.058 63.200 -0.073 0.000 0.852 151 S HN 0.313 nan 8.310 nan 0.000 0.457 152 Q N 0.091 119.676 119.800 -0.359 0.000 2.436 152 Q HA -0.007 4.332 4.340 -0.002 0.000 0.209 152 Q C 1.410 177.261 176.000 -0.247 0.000 0.965 152 Q CA 1.306 56.881 55.803 -0.380 0.000 0.910 152 Q CB -0.099 28.205 28.738 -0.723 0.000 0.980 152 Q HN 0.786 nan 8.270 nan 0.000 0.491 153 T N -3.853 110.576 114.554 -0.208 0.000 3.215 153 T HA 0.211 4.560 4.350 -0.002 0.000 0.271 153 T C 0.042 174.658 174.700 -0.139 0.000 1.012 153 T CA -0.358 61.647 62.100 -0.158 0.000 0.899 153 T CB -0.302 68.476 68.868 -0.150 0.000 1.089 153 T HN 0.293 nan 8.240 nan 0.000 0.552 154 N N 0.995 119.623 118.700 -0.120 0.000 2.754 154 N HA -0.204 4.535 4.740 -0.002 0.000 0.248 154 N C 0.984 176.435 175.510 -0.099 0.000 1.093 154 N CA 0.342 53.333 53.050 -0.098 0.000 0.699 154 N CB -1.383 37.047 38.487 -0.095 0.000 1.016 154 N HN 0.892 nan 8.380 nan 0.000 0.552 155 G N -0.928 107.815 108.800 -0.096 0.000 2.184 155 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.264 155 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.264 155 G C 0.855 175.696 174.900 -0.099 0.000 0.975 155 G CA 0.620 45.672 45.100 -0.081 0.000 0.642 155 G HN 0.508 nan 8.290 nan 0.000 0.536 156 I N 0.099 120.583 120.570 -0.142 0.000 2.235 156 I HA 0.154 4.323 4.170 -0.002 0.000 0.241 156 I C 1.435 177.474 176.117 -0.131 0.000 1.085 156 I CA 0.946 62.127 61.300 -0.200 0.000 1.378 156 I CB -0.054 37.723 38.000 -0.373 0.000 1.076 156 I HN 0.130 nan 8.210 nan 0.000 0.415 157 I N 2.387 122.897 120.570 -0.100 0.000 2.287 157 I HA 0.195 4.364 4.170 -0.002 0.000 0.290 157 I C -0.053 176.045 176.117 -0.032 0.000 1.069 157 I CA -0.070 61.203 61.300 -0.044 0.000 1.237 157 I CB 0.286 38.267 38.000 -0.032 0.000 1.418 157 I HN 0.121 nan 8.210 nan 0.000 0.481 158 R N 4.325 124.815 120.500 -0.016 0.000 2.668 158 R HA 0.413 4.751 4.340 -0.002 0.000 0.279 158 R C 0.050 176.354 176.300 0.008 0.000 0.976 158 R CA -0.938 55.159 56.100 -0.006 0.000 0.978 158 R CB 0.916 31.210 30.300 -0.010 0.000 1.133 158 R HN 0.559 nan 8.270 nan 0.000 0.484 159 N N -0.353 118.356 118.700 0.015 0.000 2.714 159 N HA -0.210 4.529 4.740 -0.002 0.000 0.252 159 N C 0.722 176.248 175.510 0.026 0.000 1.014 159 N CA 0.297 53.359 53.050 0.020 0.000 0.735 159 N CB -0.778 37.717 38.487 0.014 0.000 0.924 159 N HN 0.345 nan 8.380 nan 0.000 0.540 160 V N -0.362 119.575 119.914 0.038 0.000 2.469 160 V HA -0.126 3.992 4.120 -0.002 0.000 0.251 160 V C 0.792 176.917 176.094 0.051 0.000 1.064 160 V CA 1.636 63.965 62.300 0.048 0.000 1.066 160 V CB -0.004 31.864 31.823 0.075 0.000 0.667 160 V HN 0.370 nan 8.190 nan 0.000 0.461 161 L N 1.033 122.285 121.223 0.049 0.000 2.287 161 L HA 0.428 4.767 4.340 -0.002 0.000 0.287 161 L C -0.198 176.688 176.870 0.027 0.000 1.022 161 L CA -0.743 54.121 54.840 0.041 0.000 0.814 161 L CB 1.618 43.703 42.059 0.043 0.000 1.217 161 L HN 0.245 nan 8.230 nan 0.000 0.420 162 Q N 3.510 123.322 119.800 0.020 0.000 2.382 162 Q HA 0.421 4.759 4.340 -0.002 0.000 0.229 162 Q C -2.300 173.706 176.000 0.010 0.000 1.006 162 Q CA -1.568 54.243 55.803 0.013 0.000 0.916 162 Q CB -0.354 28.390 28.738 0.010 0.000 1.235 162 Q HN 0.289 nan 8.270 nan 0.000 0.512 166 V N 3.472 123.362 119.914 -0.039 0.000 2.540 166 V HA 0.794 4.912 4.120 -0.002 0.000 0.302 166 V C -0.995 175.076 176.094 -0.039 0.000 1.035 166 V CA 0.012 62.269 62.300 -0.073 0.000 0.873 166 V CB 1.774 33.591 31.823 -0.009 0.000 0.992 166 V HN 0.688 nan 8.190 nan 0.000 0.428 167 D N 1.766 122.126 120.400 -0.067 0.000 2.752 167 D HA 0.279 4.917 4.640 -0.002 0.000 0.313 167 D C 0.981 177.277 176.300 -0.005 0.000 1.225 167 D CA -0.047 53.941 54.000 -0.020 0.000 0.976 167 D CB 1.277 42.064 40.800 -0.021 0.000 1.443 167 D HN 0.200 nan 8.370 nan 0.000 0.515 168 S N -1.439 114.271 115.700 0.015 0.000 2.400 168 S HA -0.222 4.247 4.470 -0.002 0.000 0.232 168 S C 1.189 175.804 174.600 0.025 0.000 1.025 168 S CA 1.639 59.858 58.200 0.032 0.000 0.993 168 S CB -0.438 62.776 63.200 0.024 0.000 0.808 168 S HN 0.477 nan 8.310 nan 0.000 0.478 169 Q N 0.452 120.252 119.800 -0.000 0.000 2.360 169 Q HA 0.134 4.473 4.340 -0.002 0.000 0.202 169 Q C -0.050 175.931 176.000 -0.032 0.000 0.915 169 Q CA 0.006 55.811 55.803 0.004 0.000 0.943 169 Q CB 0.239 28.981 28.738 0.007 0.000 1.064 169 Q HN 0.350 nan 8.270 nan 0.000 0.511 170 T N 0.798 115.274 114.554 -0.130 0.000 2.902 170 T HA 0.123 4.472 4.350 -0.002 0.000 0.301 170 T C 0.844 175.403 174.700 -0.234 0.000 1.012 170 T CA 0.187 62.090 62.100 -0.328 0.000 1.151 170 T CB 1.256 69.655 68.868 -0.782 0.000 0.946 170 T HN 0.301 nan 8.240 nan 0.000 0.542 171 A N 4.062 126.834 122.820 -0.080 0.000 1.919 171 A HA 0.546 4.865 4.320 -0.002 0.000 0.211 171 A C 0.694 178.443 177.584 0.276 0.000 1.310 171 A CA 0.280 52.447 52.037 0.218 0.000 0.651 171 A CB 0.195 19.356 19.000 0.269 0.000 0.996 171 A HN 0.705 nan 8.150 nan 0.000 0.479 172 M N -0.284 119.404 119.600 0.147 0.000 2.484 172 M HA 0.557 5.036 4.480 -0.002 0.000 0.289 172 M C -2.239 174.150 176.300 0.148 0.000 1.206 172 M CA -0.456 54.988 55.300 0.240 0.000 0.892 172 M CB 2.592 35.314 32.600 0.204 0.000 1.712 172 M HN 0.005 nan 8.290 nan 0.000 0.462 173 V N 4.122 124.201 119.914 0.275 0.000 2.531 173 V HA 0.524 4.643 4.120 -0.002 0.000 0.301 173 V C -1.325 174.950 176.094 0.302 0.000 1.034 173 V CA -0.793 61.652 62.300 0.242 0.000 0.865 173 V CB 1.868 33.844 31.823 0.255 0.000 0.995 173 V HN 0.710 nan 8.190 nan 0.000 0.424 174 L N 7.518 128.889 121.223 0.247 0.000 2.282 174 L HA 0.791 5.130 4.340 -0.002 0.000 0.288 174 L C -0.314 176.716 176.870 0.266 0.000 1.033 174 L CA -0.105 54.880 54.840 0.242 0.000 0.807 174 L CB 1.636 43.820 42.059 0.207 0.000 1.209 174 L HN 0.569 nan 8.230 nan 0.000 0.423 175 V N 2.503 122.601 119.914 0.307 0.000 2.604 175 V HA 0.660 4.779 4.120 -0.002 0.000 0.305 175 V C -0.685 175.599 176.094 0.316 0.000 1.043 175 V CA -0.678 61.815 62.300 0.322 0.000 0.888 175 V CB 1.694 33.764 31.823 0.412 0.000 0.995 175 V HN 0.914 nan 8.190 nan 0.000 0.429 176 N N 2.858 121.729 118.700 0.285 0.000 2.621 176 N HA 0.622 5.361 4.740 -0.002 0.000 0.271 176 N C -0.945 174.694 175.510 0.215 0.000 1.181 176 N CA 0.031 53.256 53.050 0.293 0.000 0.805 176 N CB 1.909 40.607 38.487 0.351 0.000 1.351 176 N HN 1.195 nan 8.380 nan 0.000 0.539 177 A N 3.742 126.644 122.820 0.137 0.000 2.365 177 A HA 0.780 5.099 4.320 -0.002 0.000 0.318 177 A C -0.978 176.608 177.584 0.003 0.000 1.091 177 A CA -0.677 51.374 52.037 0.023 0.000 0.763 177 A CB 1.310 20.318 19.000 0.014 0.000 1.248 177 A HN 0.648 nan 8.150 nan 0.000 0.442 178 I N 1.853 122.413 120.570 -0.017 0.000 2.722 178 I HA 0.631 4.799 4.170 -0.002 0.000 0.295 178 I C -1.722 174.417 176.117 0.037 0.000 1.161 178 I CA -0.776 60.498 61.300 -0.043 0.000 1.032 178 I CB 2.173 40.136 38.000 -0.061 0.000 1.244 178 I HN 0.417 nan 8.210 nan 0.000 0.421 179 V N 7.081 126.982 119.914 -0.023 0.000 2.656 179 V HA 0.544 4.663 4.120 -0.002 0.000 0.307 179 V C -1.116 175.040 176.094 0.104 0.000 1.051 179 V CA -0.569 61.773 62.300 0.070 0.000 0.893 179 V CB 1.869 33.678 31.823 -0.023 0.000 0.999 179 V HN 0.537 nan 8.190 nan 0.000 0.426 180 F N 4.958 124.906 119.950 -0.003 0.000 2.578 180 F HA 0.864 5.389 4.527 -0.003 0.000 0.311 180 F C -0.768 175.013 175.800 -0.031 0.000 1.094 180 F CA -0.826 57.170 58.000 -0.006 0.000 0.923 180 F CB 1.965 40.897 39.000 -0.114 0.000 1.230 180 F HN 0.422 nan 8.300 nan 0.000 0.450 181 K N 3.489 123.260 120.400 -1.048 0.000 2.565 181 K HA 0.719 5.037 4.320 -0.002 0.000 0.251 181 K C -1.364 174.569 176.600 -1.111 0.000 0.956 181 K CA -0.375 55.383 56.287 -0.881 0.000 0.809 181 K CB 1.753 34.041 32.500 -0.353 0.000 1.267 181 K HN 0.974 nan 8.250 nan 0.000 0.438 182 G N 3.164 111.364 108.800 -1.001 0.000 2.612 182 G HA2 0.523 4.482 3.960 -0.002 0.000 0.298 182 G HA3 0.523 4.482 3.960 -0.002 0.000 0.298 182 G C -1.673 173.142 174.900 -0.141 0.000 1.336 182 G CA -0.703 44.096 45.100 -0.502 0.000 0.953 182 G HN 0.380 nan 8.290 nan 0.000 0.482 183 L N 0.845 122.098 121.223 0.049 0.000 2.326 183 L HA 0.421 4.759 4.340 -0.002 0.000 0.278 183 L C -0.066 176.916 176.870 0.187 0.000 1.092 183 L CA -0.591 54.291 54.840 0.070 0.000 0.810 183 L CB 0.850 42.974 42.059 0.108 0.000 1.153 183 L HN 0.626 nan 8.230 nan 0.000 0.439 184 W N 1.959 123.390 121.300 0.219 0.000 2.126 184 W HA 0.077 4.735 4.660 -0.002 0.000 0.346 184 W C 1.481 178.044 176.519 0.073 0.000 1.279 184 W CA -0.444 56.949 57.345 0.080 0.000 1.259 184 W CB 0.613 30.084 29.460 0.019 0.000 1.133 184 W HN 0.583 nan 8.180 nan 0.000 0.592 185 E N 1.228 121.618 120.200 0.317 0.000 2.046 185 E HA -0.090 4.258 4.350 -0.002 0.000 0.190 185 E C -0.044 176.609 176.600 0.089 0.000 0.982 185 E CA 1.454 57.951 56.400 0.161 0.000 0.800 185 E CB 0.078 29.834 29.700 0.092 0.000 0.756 185 E HN 0.207 nan 8.360 nan 0.000 0.449 186 K N 0.840 121.260 120.400 0.034 0.000 2.299 186 K HA 0.498 4.816 4.320 -0.002 0.000 0.268 186 K C -0.735 175.791 176.600 -0.124 0.000 1.075 186 K CA -0.337 55.888 56.287 -0.103 0.000 0.936 186 K CB 1.551 33.902 32.500 -0.248 0.000 1.228 186 K HN 0.154 nan 8.250 nan 0.000 0.454 187 A N 3.367 126.173 122.820 -0.024 0.000 2.425 187 A HA 0.324 4.643 4.320 -0.002 0.000 0.242 187 A C -0.536 176.984 177.584 -0.106 0.000 1.077 187 A CA -0.047 52.027 52.037 0.063 0.000 0.781 187 A CB 0.063 19.130 19.000 0.113 0.000 1.020 187 A HN 0.573 nan 8.150 nan 0.000 0.494 188 F N 1.105 121.074 119.950 0.031 0.000 2.399 188 F HA 0.340 4.865 4.527 -0.002 0.000 0.334 188 F C 0.878 176.688 175.800 0.017 0.000 1.097 188 F CA -0.313 57.669 58.000 -0.031 0.000 1.076 188 F CB 1.461 40.435 39.000 -0.044 0.000 1.162 188 F HN 0.343 nan 8.300 nan 0.000 0.495 189 K N 2.242 122.751 120.400 0.181 0.000 2.276 189 K HA 0.090 4.408 4.320 -0.002 0.000 0.283 189 K C 0.329 177.012 176.600 0.138 0.000 1.044 189 K CA -0.159 56.204 56.287 0.128 0.000 0.944 189 K CB 0.973 33.526 32.500 0.088 0.000 1.012 189 K HN 0.575 nan 8.250 nan 0.000 0.472 190 D N 2.139 122.603 120.400 0.108 0.000 2.158 190 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 190 D C 1.487 177.834 176.300 0.079 0.000 0.995 190 D CA 1.472 55.523 54.000 0.087 0.000 0.846 190 D CB 0.294 41.133 40.800 0.065 0.000 0.941 190 D HN 0.696 nan 8.370 nan 0.000 0.456 191 E N 0.423 120.669 120.200 0.076 0.000 2.268 191 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 191 E C 0.783 177.436 176.600 0.088 0.000 0.995 191 E CA 0.912 57.353 56.400 0.069 0.000 0.836 191 E CB -0.055 29.680 29.700 0.060 0.000 0.763 191 E HN 0.109 nan 8.360 nan 0.000 0.491 192 D N 0.914 121.389 120.400 0.125 0.000 2.349 192 D HA 0.024 4.663 4.640 -0.002 0.000 0.215 192 D C -0.086 176.315 176.300 0.169 0.000 1.016 192 D CA 0.469 54.576 54.000 0.179 0.000 0.870 192 D CB 0.292 41.259 40.800 0.278 0.000 0.917 192 D HN 0.046 nan 8.370 nan 0.000 0.524 193 T N 2.069 116.694 114.554 0.118 0.000 2.832 193 T HA 0.268 4.617 4.350 -0.002 0.000 0.296 193 T C 0.240 174.980 174.700 0.067 0.000 0.968 193 T CA -0.310 61.840 62.100 0.084 0.000 1.107 193 T CB 1.386 70.281 68.868 0.045 0.000 0.916 193 T HN -0.111 nan 8.240 nan 0.000 0.517 194 Q N 0.954 120.794 119.800 0.066 0.000 2.421 194 Q HA 0.577 4.916 4.340 -0.002 0.000 0.280 194 Q C -0.817 175.206 176.000 0.039 0.000 1.085 194 Q CA -0.933 54.898 55.803 0.047 0.000 0.807 194 Q CB 2.297 31.061 28.738 0.043 0.000 1.405 194 Q HN 0.752 nan 8.270 nan 0.000 0.419 195 A N 2.834 125.669 122.820 0.026 0.000 2.491 195 A HA 0.530 4.848 4.320 -0.002 0.000 0.261 195 A C -0.159 177.438 177.584 0.022 0.000 1.101 195 A CA 0.422 52.472 52.037 0.022 0.000 0.772 195 A CB -0.160 18.849 19.000 0.015 0.000 1.043 195 A HN 0.634 nan 8.150 nan 0.000 0.501 196 M N 3.891 123.510 119.600 0.033 0.000 2.575 196 M HA 0.434 4.912 4.480 -0.002 0.000 0.284 196 M C -2.723 173.608 176.300 0.051 0.000 1.253 196 M CA -1.893 53.422 55.300 0.026 0.000 0.861 196 M CB 2.824 35.435 32.600 0.017 0.000 1.733 196 M HN 0.410 nan 8.290 nan 0.000 0.462 197 P HA 0.252 nan 4.420 nan 0.000 0.278 197 P C -1.579 175.792 177.300 0.119 0.000 1.238 197 P CA -0.056 63.083 63.100 0.064 0.000 0.794 197 P CB 0.759 32.468 31.700 0.015 0.000 0.955 198 F N 3.304 123.259 119.950 0.009 0.000 2.445 198 F HA 0.393 4.918 4.527 -0.002 0.000 0.348 198 F C 0.187 176.008 175.800 0.035 0.000 1.125 198 F CA -1.139 56.879 58.000 0.030 0.000 0.983 198 F CB 1.290 40.307 39.000 0.028 0.000 1.198 198 F HN 0.057 nan 8.300 nan 0.000 0.436 199 R N 5.199 125.570 120.500 -0.215 0.000 2.351 199 R HA 0.203 4.542 4.340 -0.002 0.000 0.321 199 R C 0.758 177.020 176.300 -0.063 0.000 1.182 199 R CA -0.067 55.970 56.100 -0.105 0.000 1.011 199 R CB -0.096 30.123 30.300 -0.136 0.000 1.048 199 R HN 0.642 nan 8.270 nan 0.000 0.490 200 V N 0.886 120.861 119.914 0.101 0.000 2.270 200 V HA -0.132 3.986 4.120 -0.002 0.000 0.245 200 V C 1.145 177.288 176.094 0.083 0.000 1.043 200 V CA 2.254 64.651 62.300 0.161 0.000 1.014 200 V CB -0.371 31.553 31.823 0.169 0.000 0.645 200 V HN 0.851 nan 8.190 nan 0.000 0.447 201 T N -3.755 110.828 114.554 0.048 0.000 2.887 201 T HA 0.375 4.723 4.350 -0.002 0.000 0.292 201 T C 0.482 175.182 174.700 0.001 0.000 1.087 201 T CA -0.605 61.511 62.100 0.026 0.000 1.009 201 T CB 1.989 70.876 68.868 0.032 0.000 1.203 201 T HN 0.236 nan 8.240 nan 0.000 0.518 202 E N 0.259 120.453 120.200 -0.012 0.000 2.267 202 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 202 E C 1.952 178.540 176.600 -0.020 0.000 0.998 202 E CA 1.613 57.997 56.400 -0.027 0.000 0.830 202 E CB -0.066 29.616 29.700 -0.029 0.000 0.751 202 E HN 0.807 nan 8.360 nan 0.000 0.491 203 Q N 0.834 120.630 119.800 -0.006 0.000 2.390 203 Q HA 0.085 4.423 4.340 -0.002 0.000 0.216 203 Q C 0.900 176.903 176.000 0.005 0.000 0.916 203 Q CA 0.085 55.886 55.803 -0.002 0.000 0.911 203 Q CB 0.047 28.786 28.738 0.001 0.000 1.035 203 Q HN 0.043 nan 8.270 nan 0.000 0.541 204 E N 1.974 122.183 120.200 0.016 0.000 2.229 204 E HA 0.211 4.560 4.350 -0.002 0.000 0.283 204 E C -1.178 175.444 176.600 0.038 0.000 1.030 204 E CA -0.367 56.051 56.400 0.029 0.000 0.836 204 E CB 0.972 30.696 29.700 0.041 0.000 1.068 204 E HN 0.315 nan 8.360 nan 0.000 0.401 205 S N 4.519 120.242 115.700 0.039 0.000 2.774 205 S HA 0.298 4.767 4.470 -0.002 0.000 0.297 205 S C -0.645 173.997 174.600 0.069 0.000 1.143 205 S CA -1.072 57.159 58.200 0.051 0.000 1.090 205 S CB 1.233 64.445 63.200 0.020 0.000 1.019 205 S HN 0.515 nan 8.310 nan 0.000 0.482 206 K N 3.723 124.193 120.400 0.116 0.000 2.172 206 K HA 0.430 4.749 4.320 -0.002 0.000 0.276 206 K C -2.598 174.057 176.600 0.093 0.000 1.013 206 K CA -2.152 54.192 56.287 0.096 0.000 0.913 206 K CB 0.796 33.356 32.500 0.099 0.000 1.055 206 K HN 0.379 nan 8.250 nan 0.000 0.461 207 P HA 0.021 nan 4.420 nan 0.000 0.276 207 P C -0.745 176.575 177.300 0.033 0.000 1.243 207 P CA -0.316 62.809 63.100 0.042 0.000 0.768 207 P CB 0.993 32.707 31.700 0.023 0.000 0.856 208 V N 0.687 120.626 119.914 0.043 0.000 3.130 208 V HA 0.451 4.569 4.120 -0.002 0.000 0.310 208 V C -0.578 175.526 176.094 0.017 0.000 1.158 208 V CA -1.047 61.260 62.300 0.012 0.000 1.029 208 V CB 2.303 34.124 31.823 -0.002 0.000 1.057 208 V HN 0.219 nan 8.190 nan 0.000 0.436 209 Q N 2.326 122.122 119.800 -0.007 0.000 2.344 209 Q HA 0.436 4.775 4.340 -0.002 0.000 0.253 209 Q C -0.704 175.296 176.000 0.000 0.000 1.050 209 Q CA -0.061 55.741 55.803 -0.001 0.000 0.912 209 Q CB 1.116 29.845 28.738 -0.016 0.000 1.258 209 Q HN 0.845 nan 8.270 nan 0.000 0.443 210 M N 4.044 123.665 119.600 0.035 0.000 2.063 210 M HA 0.294 4.773 4.480 -0.002 0.000 0.348 210 M C -0.662 175.669 176.300 0.051 0.000 1.180 210 M CA 0.121 55.458 55.300 0.060 0.000 1.059 210 M CB 0.557 33.234 32.600 0.129 0.000 1.544 210 M HN 0.486 nan 8.290 nan 0.000 0.447 211 M N 4.065 123.610 119.600 -0.092 0.000 2.240 211 M HA 0.274 4.753 4.480 -0.002 0.000 0.333 211 M C -0.990 175.290 176.300 -0.032 0.000 1.110 211 M CA -0.077 55.100 55.300 -0.204 0.000 1.173 211 M CB 0.593 32.712 32.600 -0.802 0.000 1.458 211 M HN 0.675 nan 8.290 nan 0.000 0.458 212 Y N 1.559 121.870 120.300 0.019 0.000 2.513 212 Y HA 0.504 5.053 4.550 -0.002 0.000 0.340 212 Y C -1.371 174.608 175.900 0.132 0.000 1.055 212 Y CA -0.691 57.391 58.100 -0.031 0.000 1.020 212 Y CB 1.665 40.027 38.460 -0.164 0.000 1.301 212 Y HN 0.743 nan 8.280 nan 0.000 0.453 213 Q N 6.544 125.702 119.800 -1.070 0.000 2.545 213 Q HA 0.486 4.825 4.340 -0.002 0.000 0.273 213 Q C -2.569 172.885 176.000 -0.910 0.000 0.975 213 Q CA -1.023 54.204 55.803 -0.960 0.000 0.876 213 Q CB 2.269 30.614 28.738 -0.655 0.000 1.472 213 Q HN 0.792 nan 8.270 nan 0.000 0.389 214 I N 1.551 121.772 120.570 -0.582 0.000 2.433 214 I HA 0.937 5.106 4.170 -0.002 0.000 0.292 214 I C -0.619 175.422 176.117 -0.126 0.000 1.001 214 I CA 0.192 61.327 61.300 -0.275 0.000 1.119 214 I CB 1.175 39.088 38.000 -0.144 0.000 1.289 214 I HN 0.996 nan 8.210 nan 0.000 0.438 215 G N 6.270 115.065 108.800 -0.007 0.000 2.340 215 G HA2 0.301 4.259 3.960 -0.002 0.000 0.299 215 G HA3 0.301 4.259 3.960 -0.002 0.000 0.299 215 G C -2.184 172.653 174.900 -0.104 0.000 1.291 215 G CA -0.843 44.199 45.100 -0.096 0.000 0.841 215 G HN 0.540 nan 8.290 nan 0.000 0.500 216 L N 0.566 121.585 121.223 -0.340 0.000 2.278 216 L HA 0.805 5.144 4.340 -0.002 0.000 0.287 216 L C -1.293 175.216 176.870 -0.601 0.000 1.072 216 L CA -0.318 54.336 54.840 -0.312 0.000 0.819 216 L CB -0.226 41.681 42.059 -0.254 0.000 1.176 216 L HN 0.345 nan 8.230 nan 0.000 0.435 217 F N 3.260 123.123 119.950 -0.145 0.000 2.599 217 F HA 0.557 5.083 4.527 -0.002 0.000 0.311 217 F C 0.139 175.860 175.800 -0.131 0.000 1.076 217 F CA -0.904 56.996 58.000 -0.166 0.000 0.937 217 F CB 1.507 40.369 39.000 -0.231 0.000 1.282 217 F HN 0.227 nan 8.300 nan 0.000 0.460 218 R N 1.601 122.142 120.500 0.069 0.000 2.347 218 R HA 0.659 4.997 4.340 -0.002 0.000 0.304 218 R C -1.291 175.006 176.300 -0.006 0.000 1.072 218 R CA -0.325 55.788 56.100 0.021 0.000 0.980 218 R CB 0.946 31.256 30.300 0.015 0.000 0.986 218 R HN 0.392 nan 8.270 nan 0.000 0.448 219 V N 1.180 121.088 119.914 -0.010 0.000 2.971 219 V HA 0.710 4.828 4.120 -0.002 0.000 0.309 219 V C -0.828 175.269 176.094 0.006 0.000 1.130 219 V CA -1.060 61.219 62.300 -0.035 0.000 0.964 219 V CB 2.155 33.957 31.823 -0.035 0.000 1.029 219 V HN 0.881 nan 8.190 nan 0.000 0.427 220 A N 1.606 124.434 122.820 0.014 0.000 2.393 220 A HA 0.858 5.177 4.320 -0.002 0.000 0.306 220 A C -0.506 177.089 177.584 0.018 0.000 1.050 220 A CA -0.508 51.544 52.037 0.026 0.000 0.724 220 A CB 1.855 20.880 19.000 0.041 0.000 1.248 220 A HN 0.710 nan 8.150 nan 0.000 0.424 221 S N 2.774 118.481 115.700 0.013 0.000 2.498 221 S HA 0.420 4.889 4.470 -0.002 0.000 0.324 221 S C -0.261 174.323 174.600 -0.027 0.000 1.071 221 S CA -0.477 57.722 58.200 -0.001 0.000 1.113 221 S CB 0.609 63.819 63.200 0.015 0.000 0.976 221 S HN 0.593 nan 8.310 nan 0.000 0.462 222 M N 3.355 122.902 119.600 -0.088 0.000 3.117 222 M HA 0.290 4.769 4.480 -0.002 0.000 0.292 222 M C 1.335 177.596 176.300 -0.064 0.000 1.357 222 M CA -0.674 54.565 55.300 -0.103 0.000 1.463 222 M CB -0.756 31.661 32.600 -0.305 0.000 1.105 222 M HN 0.743 nan 8.290 nan 0.000 0.553 223 A N 2.055 124.863 122.820 -0.020 0.000 1.915 223 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 223 A C 2.317 179.902 177.584 0.000 0.000 1.198 223 A CA 2.834 54.866 52.037 -0.008 0.000 0.647 223 A CB -0.698 18.305 19.000 0.005 0.000 0.825 223 A HN 0.745 nan 8.150 nan 0.000 0.456 224 S N 0.381 116.093 115.700 0.021 0.000 2.359 224 S HA -0.214 4.255 4.470 -0.002 0.000 0.222 224 S C 1.386 176.011 174.600 0.040 0.000 1.038 224 S CA 1.564 59.789 58.200 0.042 0.000 1.051 224 S CB -0.608 62.639 63.200 0.078 0.000 0.944 224 S HN 0.650 nan 8.310 nan 0.000 0.433 225 E N 1.569 121.787 120.200 0.029 0.000 2.502 225 E HA 0.113 4.461 4.350 -0.002 0.000 0.194 225 E C -0.165 176.413 176.600 -0.036 0.000 1.062 225 E CA 0.056 56.466 56.400 0.016 0.000 0.867 225 E CB -0.490 29.198 29.700 -0.020 0.000 0.888 225 E HN 0.656 nan 8.360 nan 0.000 0.510 226 K N 0.616 120.992 120.400 -0.040 0.000 3.419 226 K HA -0.212 4.107 4.320 -0.002 0.000 0.272 226 K C -0.010 176.552 176.600 -0.063 0.000 0.973 226 K CA 0.820 57.083 56.287 -0.041 0.000 0.749 226 K CB -1.879 30.610 32.500 -0.019 0.000 1.403 226 K HN 0.336 nan 8.250 nan 0.000 0.456 227 M N -2.332 117.202 119.600 -0.109 0.000 2.773 227 M HA 0.548 5.027 4.480 -0.002 0.000 0.270 227 M C -1.638 174.593 176.300 -0.115 0.000 1.238 227 M CA -0.933 54.293 55.300 -0.124 0.000 0.832 227 M CB 2.024 34.499 32.600 -0.210 0.000 1.672 227 M HN -0.059 nan 8.290 nan 0.000 0.480 228 K N 0.671 121.046 120.400 -0.042 0.000 2.435 228 K HA 0.813 5.131 4.320 -0.002 0.000 0.251 228 K C -1.871 174.840 176.600 0.186 0.000 0.954 228 K CA -0.910 55.421 56.287 0.074 0.000 0.820 228 K CB 3.135 35.751 32.500 0.192 0.000 1.292 228 K HN 0.758 nan 8.250 nan 0.000 0.436 229 I N 1.927 122.581 120.570 0.140 0.000 2.545 229 I HA 0.417 4.586 4.170 -0.002 0.000 0.292 229 I C -1.892 174.163 176.117 -0.103 0.000 1.040 229 I CA -1.002 60.354 61.300 0.094 0.000 1.068 229 I CB 1.629 39.666 38.000 0.062 0.000 1.251 229 I HN 0.543 nan 8.210 nan 0.000 0.424 230 L N 6.960 127.954 121.223 -0.382 0.000 2.365 230 L HA 0.642 4.981 4.340 -0.002 0.000 0.273 230 L C -0.940 175.734 176.870 -0.327 0.000 1.000 230 L CA -0.122 54.313 54.840 -0.674 0.000 0.819 230 L CB 1.704 42.757 42.059 -1.676 0.000 1.284 230 L HN 0.763 nan 8.230 nan 0.000 0.418 231 E N 4.796 124.882 120.200 -0.191 0.000 2.145 231 E HA 0.485 4.834 4.350 -0.002 0.000 0.270 231 E C -1.756 174.827 176.600 -0.029 0.000 0.906 231 E CA -0.560 55.809 56.400 -0.051 0.000 0.761 231 E CB 1.099 30.814 29.700 0.024 0.000 1.116 231 E HN 0.698 nan 8.360 nan 0.000 0.408 232 L N 6.662 127.863 121.223 -0.037 0.000 2.316 232 L HA 0.451 4.790 4.340 -0.002 0.000 0.280 232 L C -2.319 174.591 176.870 0.067 0.000 1.006 232 L CA -2.292 52.516 54.840 -0.054 0.000 0.836 232 L CB 1.459 43.271 42.059 -0.411 0.000 1.221 232 L HN 0.420 nan 8.230 nan 0.000 0.418 233 P HA 0.203 nan 4.420 nan 0.000 0.276 233 P C -0.757 176.658 177.300 0.191 0.000 1.230 233 P CA -0.048 63.139 63.100 0.144 0.000 0.776 233 P CB 0.498 32.255 31.700 0.096 0.000 0.888 234 F N 1.166 121.294 119.950 0.297 0.000 2.378 234 F HA 0.523 5.049 4.527 -0.002 0.000 0.325 234 F C 1.344 177.262 175.800 0.197 0.000 1.097 234 F CA -0.314 57.838 58.000 0.254 0.000 1.079 234 F CB 0.499 39.599 39.000 0.167 0.000 1.240 234 F HN 0.301 nan 8.300 nan 0.000 0.519 238 T N -2.179 112.424 114.554 0.081 0.000 2.990 238 T HA 0.555 4.904 4.350 -0.002 0.000 0.249 238 T C 0.809 175.471 174.700 -0.064 0.000 1.039 238 T CA 0.210 62.295 62.100 -0.025 0.000 1.036 238 T CB 0.385 69.269 68.868 0.027 0.000 0.994 238 T HN 0.154 nan 8.240 nan 0.000 0.489 239 M N 1.363 121.002 119.600 0.065 0.000 2.631 239 M HA 0.637 5.115 4.480 -0.002 0.000 0.288 239 M C -1.243 175.281 176.300 0.373 0.000 1.260 239 M CA -0.838 54.540 55.300 0.131 0.000 0.842 239 M CB 2.849 35.443 32.600 -0.011 0.000 1.743 239 M HN 0.221 nan 8.290 nan 0.000 0.461 240 S N 1.018 116.961 115.700 0.405 0.000 2.550 240 S HA 0.765 5.233 4.470 -0.002 0.000 0.270 240 S C -1.206 173.663 174.600 0.447 0.000 1.145 240 S CA -1.011 57.436 58.200 0.412 0.000 0.852 240 S CB 2.026 65.360 63.200 0.222 0.000 1.119 240 S HN 0.873 nan 8.310 nan 0.000 0.465 241 M N 2.718 122.551 119.600 0.387 0.000 2.238 241 M HA 0.573 5.051 4.480 -0.002 0.000 0.350 241 M C -1.972 174.473 176.300 0.242 0.000 1.138 241 M CA -0.810 54.735 55.300 0.409 0.000 1.040 241 M CB 0.852 33.742 32.600 0.484 0.000 1.639 241 M HN 0.765 nan 8.290 nan 0.000 0.451 242 L N 5.403 126.776 121.223 0.250 0.000 2.307 242 L HA 0.622 4.961 4.340 -0.002 0.000 0.284 242 L C -1.082 175.910 176.870 0.203 0.000 1.023 242 L CA -0.985 53.960 54.840 0.176 0.000 0.810 242 L CB 1.913 44.093 42.059 0.202 0.000 1.231 242 L HN 0.461 nan 8.230 nan 0.000 0.423 243 V N 4.695 124.674 119.914 0.109 0.000 2.409 243 V HA 0.357 4.476 4.120 -0.002 0.000 0.291 243 V C -0.342 175.905 176.094 0.254 0.000 1.020 243 V CA -0.521 61.885 62.300 0.176 0.000 0.848 243 V CB 1.834 33.667 31.823 0.017 0.000 0.990 243 V HN 0.405 nan 8.190 nan 0.000 0.430 244 L N 6.316 127.712 121.223 0.289 0.000 2.264 244 L HA 0.545 4.884 4.340 -0.002 0.000 0.287 244 L C -0.516 176.481 176.870 0.212 0.000 1.039 244 L CA 0.002 54.981 54.840 0.231 0.000 0.829 244 L CB 1.220 43.424 42.059 0.241 0.000 1.211 244 L HN 0.530 nan 8.230 nan 0.000 0.427 245 L N 6.850 128.142 121.223 0.116 0.000 2.319 245 L HA 0.710 5.049 4.340 -0.002 0.000 0.281 245 L C -2.472 174.390 176.870 -0.014 0.000 1.005 245 L CA -1.675 53.147 54.840 -0.030 0.000 0.828 245 L CB 1.663 43.473 42.059 -0.414 0.000 1.227 245 L HN 0.275 nan 8.230 nan 0.000 0.415 246 P HA 0.179 nan 4.420 nan 0.000 0.271 246 P C -0.376 176.996 177.300 0.119 0.000 1.218 246 P CA -0.100 63.050 63.100 0.084 0.000 0.780 246 P CB 0.743 32.521 31.700 0.129 0.000 0.901 247 D N 0.824 121.237 120.400 0.020 0.000 2.144 247 D HA -0.099 4.540 4.640 -0.002 0.000 0.199 247 D C 0.145 176.384 176.300 -0.102 0.000 0.984 247 D CA 1.385 55.371 54.000 -0.023 0.000 0.834 247 D CB 0.056 40.831 40.800 -0.043 0.000 0.955 247 D HN 0.536 nan 8.370 nan 0.000 0.465 248 E N -0.234 119.908 120.200 -0.097 0.000 2.266 248 E HA 0.178 4.527 4.350 -0.002 0.000 0.277 248 E C 1.349 177.786 176.600 -0.273 0.000 1.018 248 E CA -0.477 55.817 56.400 -0.177 0.000 0.840 248 E CB 2.372 32.019 29.700 -0.089 0.000 1.082 248 E HN -0.241 nan 8.360 nan 0.000 0.395 249 V N 1.831 121.501 119.914 -0.407 0.000 2.363 249 V HA -0.289 3.830 4.120 -0.002 0.000 0.254 249 V C 1.377 177.399 176.094 -0.120 0.000 1.074 249 V CA 2.331 64.388 62.300 -0.405 0.000 1.069 249 V CB -0.723 30.937 31.823 -0.272 0.000 0.659 249 V HN 0.776 nan 8.190 nan 0.000 0.455 250 S N -0.924 114.738 115.700 -0.064 0.000 2.751 250 S HA 0.422 4.891 4.470 -0.002 0.000 0.247 250 S C 1.111 175.729 174.600 0.031 0.000 1.103 250 S CA 0.160 58.364 58.200 0.007 0.000 1.090 250 S CB 0.685 63.884 63.200 -0.001 0.000 0.928 250 S HN 0.462 nan 8.310 nan 0.000 0.502 251 G N 0.986 109.811 108.800 0.041 0.000 2.985 251 G HA2 0.151 4.109 3.960 -0.002 0.000 0.209 251 G HA3 0.151 4.109 3.960 -0.002 0.000 0.209 251 G C 0.963 175.922 174.900 0.098 0.000 1.165 251 G CA -0.006 45.127 45.100 0.055 0.000 0.776 251 G HN 0.473 nan 8.290 nan 0.000 0.541 252 L N 0.663 121.962 121.223 0.126 0.000 2.046 252 L HA 0.033 4.372 4.340 -0.002 0.000 0.208 252 L C 2.527 179.495 176.870 0.162 0.000 1.077 252 L CA 1.890 56.828 54.840 0.164 0.000 0.747 252 L CB -0.351 41.817 42.059 0.181 0.000 0.896 252 L HN 0.155 nan 8.230 nan 0.000 0.432 253 E N -0.642 119.633 120.200 0.126 0.000 2.070 253 E HA -0.298 4.051 4.350 -0.002 0.000 0.197 253 E C 2.180 178.849 176.600 0.115 0.000 1.004 253 E CA 1.579 58.047 56.400 0.113 0.000 0.805 253 E CB -0.246 29.501 29.700 0.077 0.000 0.744 253 E HN 0.611 nan 8.360 nan 0.000 0.451 254 Q N -0.057 119.803 119.800 0.100 0.000 2.084 254 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 254 Q C 2.050 178.131 176.000 0.134 0.000 0.978 254 Q CA 1.283 57.144 55.803 0.097 0.000 0.844 254 Q CB -0.501 28.282 28.738 0.074 0.000 0.898 254 Q HN 0.352 nan 8.270 nan 0.000 0.426 255 L N 0.843 122.158 121.223 0.154 0.000 2.079 255 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 255 L C 1.778 178.808 176.870 0.267 0.000 1.081 255 L CA 2.039 57.002 54.840 0.204 0.000 0.752 255 L CB -0.511 41.662 42.059 0.190 0.000 0.896 255 L HN 0.333 nan 8.230 nan 0.000 0.433 256 E N -0.857 119.505 120.200 0.270 0.000 2.204 256 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 256 E C 1.890 178.633 176.600 0.237 0.000 0.989 256 E CA 1.124 57.725 56.400 0.336 0.000 0.824 256 E CB -0.156 29.751 29.700 0.346 0.000 0.756 256 E HN 0.705 nan 8.360 nan 0.000 0.477 257 S N -0.309 115.488 115.700 0.162 0.000 2.650 257 S HA 0.098 4.567 4.470 -0.002 0.000 0.219 257 S C 1.460 176.112 174.600 0.088 0.000 0.960 257 S CA 0.176 58.438 58.200 0.104 0.000 0.925 257 S CB -0.006 63.239 63.200 0.076 0.000 0.775 257 S HN 0.195 nan 8.310 nan 0.000 0.525 258 I N -0.471 120.170 120.570 0.118 0.000 4.922 258 I HA 0.395 4.564 4.170 -0.002 0.000 0.331 258 I C 0.627 176.753 176.117 0.015 0.000 1.260 258 I CA -0.346 61.004 61.300 0.083 0.000 1.366 258 I CB 0.395 38.484 38.000 0.148 0.000 1.386 258 I HN 0.268 nan 8.210 nan 0.000 0.483 259 I N 3.383 124.006 120.570 0.088 0.000 2.813 259 I HA -0.002 4.166 4.170 -0.002 0.000 0.287 259 I C -0.349 175.465 176.117 -0.507 0.000 1.196 259 I CA 0.525 61.765 61.300 -0.100 0.000 1.421 259 I CB 0.287 38.417 38.000 0.217 0.000 1.365 259 I HN 0.441 nan 8.210 nan 0.000 0.591 260 N N 4.646 122.792 118.700 -0.923 0.000 3.339 260 N HA 0.043 4.782 4.740 -0.002 0.000 0.275 260 N C 0.001 174.913 175.510 -0.995 0.000 1.514 260 N CA -0.634 51.655 53.050 -1.269 0.000 0.879 260 N CB 0.053 38.220 38.487 -0.533 0.000 1.557 260 N HN 0.517 nan 8.380 nan 0.000 0.524 261 F N 0.427 120.051 119.950 -0.544 0.000 2.091 261 F HA -0.196 4.330 4.527 -0.003 0.000 0.299 261 F C 1.944 177.659 175.800 -0.141 0.000 1.103 261 F CA 1.705 59.687 58.000 -0.031 0.000 1.228 261 F CB 0.130 39.160 39.000 0.051 0.000 0.984 261 F HN 0.468 nan 8.300 nan 0.000 0.477 262 E N 0.979 120.914 120.200 -0.443 0.000 2.005 262 E HA -0.215 4.134 4.350 -0.002 0.000 0.198 262 E C 2.206 178.480 176.600 -0.544 0.000 1.010 262 E CA 1.257 57.337 56.400 -0.534 0.000 0.825 262 E CB -0.446 29.046 29.700 -0.346 0.000 0.769 262 E HN 0.310 nan 8.360 nan 0.000 0.456 263 K N 0.852 120.876 120.400 -0.626 0.000 2.044 263 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 263 K C 2.137 178.057 176.600 -1.133 0.000 1.049 263 K CA 0.443 56.120 56.287 -1.017 0.000 0.927 263 K CB -0.877 30.864 32.500 -1.265 0.000 0.713 263 K HN 0.178 nan 8.250 nan 0.000 0.443 264 L N 1.736 122.559 121.223 -0.666 0.000 1.971 264 L HA -0.229 4.109 4.340 -0.002 0.000 0.215 264 L C 1.927 178.778 176.870 -0.032 0.000 1.072 264 L CA 2.172 56.941 54.840 -0.119 0.000 0.758 264 L CB -1.442 40.773 42.059 0.261 0.000 0.889 264 L HN 0.221 nan 8.230 nan 0.000 0.433 265 T N 0.006 114.488 114.554 -0.121 0.000 2.624 265 T HA -0.300 4.049 4.350 -0.002 0.000 0.268 265 T C 1.719 176.380 174.700 -0.065 0.000 1.041 265 T CA 2.020 64.066 62.100 -0.090 0.000 1.159 265 T CB -0.260 68.453 68.868 -0.259 0.000 0.863 265 T HN 0.513 nan 8.240 nan 0.000 0.434 266 E N -0.456 119.642 120.200 -0.169 0.000 2.058 266 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 266 E C 2.014 178.678 176.600 0.107 0.000 0.997 266 E CA 1.387 57.735 56.400 -0.087 0.000 0.801 266 E CB -0.119 29.468 29.700 -0.188 0.000 0.746 266 E HN 0.577 nan 8.360 nan 0.000 0.450 267 W N 0.809 122.121 121.300 0.021 0.000 2.402 267 W HA -0.067 4.591 4.660 -0.002 0.000 0.286 267 W C 2.345 178.896 176.519 0.054 0.000 1.221 267 W CA 1.774 59.146 57.345 0.045 0.000 1.257 267 W CB -1.196 28.305 29.460 0.069 0.000 1.120 267 W HN 0.266 nan 8.180 nan 0.000 0.551 268 T N -2.870 111.861 114.554 0.295 0.000 3.188 268 T HA 0.140 4.488 4.350 -0.002 0.000 0.250 268 T C 0.839 175.618 174.700 0.132 0.000 1.077 268 T CA 0.183 62.403 62.100 0.200 0.000 0.967 268 T CB -0.106 68.882 68.868 0.200 0.000 1.006 268 T HN -0.084 nan 8.240 nan 0.000 0.552 269 S N 0.591 116.361 115.700 0.116 0.000 2.562 269 S HA 0.174 4.643 4.470 -0.002 0.000 0.281 269 S C 1.426 176.067 174.600 0.068 0.000 1.333 269 S CA -0.427 57.819 58.200 0.077 0.000 1.052 269 S CB 0.614 63.850 63.200 0.059 0.000 0.884 269 S HN 0.360 nan 8.310 nan 0.000 0.506 270 S N 3.507 119.238 115.700 0.052 0.000 2.500 270 S HA -0.054 4.414 4.470 -0.002 0.000 0.239 270 S C 1.488 176.111 174.600 0.038 0.000 0.989 270 S CA 0.887 59.112 58.200 0.042 0.000 0.951 270 S CB -0.533 62.687 63.200 0.033 0.000 0.759 270 S HN 0.817 nan 8.310 nan 0.000 0.523 271 N N 0.676 119.401 118.700 0.041 0.000 2.446 271 N HA -0.024 4.715 4.740 -0.002 0.000 0.179 271 N C 1.448 176.985 175.510 0.046 0.000 1.054 271 N CA 1.107 54.179 53.050 0.037 0.000 0.905 271 N CB 0.259 38.766 38.487 0.033 0.000 0.973 271 N HN 0.427 nan 8.380 nan 0.000 0.448 272 V N -2.994 116.956 119.914 0.060 0.000 3.484 272 V HA 0.311 4.430 4.120 -0.002 0.000 0.252 272 V C 0.679 176.808 176.094 0.059 0.000 1.282 272 V CA -0.027 62.313 62.300 0.068 0.000 1.104 272 V CB 0.176 32.062 31.823 0.104 0.000 0.868 272 V HN 0.014 nan 8.190 nan 0.000 0.457 273 M N 2.410 122.045 119.600 0.058 0.000 2.188 273 M HA 0.602 5.080 4.480 -0.002 0.000 0.357 273 M C -0.780 175.538 176.300 0.030 0.000 1.204 273 M CA 0.138 55.465 55.300 0.045 0.000 1.095 273 M CB 1.376 34.006 32.600 0.050 0.000 1.604 273 M HN 0.477 nan 8.290 nan 0.000 0.464 274 E N 1.145 121.358 120.200 0.022 0.000 2.383 274 E HA 0.423 4.772 4.350 -0.002 0.000 0.275 274 E C -1.487 175.117 176.600 0.007 0.000 0.918 274 E CA -0.956 55.452 56.400 0.013 0.000 0.764 274 E CB 0.956 30.664 29.700 0.014 0.000 1.252 274 E HN 0.439 nan 8.360 nan 0.000 0.449 275 E N 1.730 121.928 120.200 -0.004 0.000 2.316 275 E HA 0.464 4.813 4.350 -0.002 0.000 0.275 275 E C -0.360 176.235 176.600 -0.009 0.000 1.029 275 E CA -0.352 56.039 56.400 -0.015 0.000 0.871 275 E CB 0.870 30.547 29.700 -0.038 0.000 1.022 275 E HN 0.254 nan 8.360 nan 0.000 0.418 276 R N 1.892 122.393 120.500 0.001 0.000 2.707 276 R HA 0.261 4.600 4.340 -0.002 0.000 0.272 276 R C -0.796 175.514 176.300 0.016 0.000 1.011 276 R CA -0.995 55.110 56.100 0.008 0.000 0.893 276 R CB 2.004 32.316 30.300 0.021 0.000 1.233 276 R HN 0.342 nan 8.270 nan 0.000 0.464 277 K N 3.588 123.994 120.400 0.009 0.000 2.349 277 K HA 0.306 4.625 4.320 -0.002 0.000 0.288 277 K C -0.533 176.092 176.600 0.043 0.000 1.058 277 K CA -0.017 56.277 56.287 0.012 0.000 0.953 277 K CB 0.219 32.717 32.500 -0.004 0.000 0.997 277 K HN 0.556 nan 8.250 nan 0.000 0.477 278 I N 0.040 120.653 120.570 0.072 0.000 2.994 278 I HA 0.419 4.588 4.170 -0.002 0.000 0.306 278 I C -1.287 174.843 176.117 0.022 0.000 1.195 278 I CA -1.204 60.133 61.300 0.062 0.000 1.001 278 I CB 2.030 40.065 38.000 0.059 0.000 1.244 278 I HN 0.308 nan 8.210 nan 0.000 0.437 279 K N 3.021 123.447 120.400 0.043 0.000 2.285 279 K HA 0.582 4.901 4.320 -0.002 0.000 0.286 279 K C -1.147 175.419 176.600 -0.056 0.000 1.072 279 K CA -0.578 55.712 56.287 0.005 0.000 0.913 279 K CB 1.710 34.353 32.500 0.239 0.000 1.067 279 K HN 0.434 nan 8.250 nan 0.000 0.479 280 V N 4.794 124.526 119.914 -0.304 0.000 2.398 280 V HA 0.286 4.405 4.120 -0.002 0.000 0.286 280 V C -1.017 174.937 176.094 -0.233 0.000 1.026 280 V CA -0.819 61.340 62.300 -0.235 0.000 0.868 280 V CB 0.609 32.125 31.823 -0.512 0.000 0.982 280 V HN 0.574 nan 8.190 nan 0.000 0.443 281 Y N 5.312 125.677 120.300 0.107 0.000 2.326 281 Y HA 0.735 5.284 4.550 -0.002 0.000 0.331 281 Y C -0.372 175.512 175.900 -0.026 0.000 0.962 281 Y CA -0.655 57.497 58.100 0.088 0.000 1.167 281 Y CB 1.891 40.404 38.460 0.089 0.000 1.148 281 Y HN 0.521 nan 8.280 nan 0.000 0.463 282 L N 7.244 128.449 121.223 -0.031 0.000 2.436 282 L HA 0.708 5.047 4.340 -0.002 0.000 0.268 282 L C -2.788 173.999 176.870 -0.139 0.000 0.974 282 L CA -2.367 52.390 54.840 -0.138 0.000 0.826 282 L CB 2.380 44.260 42.059 -0.299 0.000 1.291 282 L HN 0.249 nan 8.230 nan 0.000 0.406 283 P HA 0.228 nan 4.420 nan 0.000 0.277 283 P C -1.029 176.208 177.300 -0.103 0.000 1.240 283 P CA -0.414 62.664 63.100 -0.036 0.000 0.798 283 P CB 0.743 32.442 31.700 -0.001 0.000 0.979 284 R N 2.112 122.547 120.500 -0.108 0.000 2.491 284 R HA 0.399 4.738 4.340 -0.002 0.000 0.283 284 R C 0.377 176.603 176.300 -0.123 0.000 1.072 284 R CA 0.196 56.235 56.100 -0.101 0.000 1.048 284 R CB 0.113 30.367 30.300 -0.076 0.000 0.983 284 R HN 0.542 nan 8.270 nan 0.000 0.450 285 M N 1.811 121.328 119.600 -0.138 0.000 2.457 285 M HA 0.325 4.803 4.480 -0.002 0.000 0.300 285 M C -0.577 175.589 176.300 -0.222 0.000 1.141 285 M CA -0.546 54.631 55.300 -0.205 0.000 0.901 285 M CB 2.723 35.161 32.600 -0.269 0.000 1.687 285 M HN 0.273 nan 8.290 nan 0.000 0.449 286 K N 3.152 123.403 120.400 -0.248 0.000 2.592 286 K HA 0.453 4.772 4.320 -0.002 0.000 0.212 286 K C -1.380 174.998 176.600 -0.370 0.000 1.013 286 K CA -0.370 55.744 56.287 -0.288 0.000 1.034 286 K CB 0.976 33.369 32.500 -0.178 0.000 1.292 286 K HN 0.588 nan 8.250 nan 0.000 0.521 287 M N 2.278 121.568 119.600 -0.517 0.000 2.188 287 M HA 0.279 4.758 4.480 -0.002 0.000 0.357 287 M C -0.399 175.638 176.300 -0.437 0.000 1.204 287 M CA 0.103 55.101 55.300 -0.503 0.000 1.095 287 M CB 0.945 33.034 32.600 -0.852 0.000 1.604 287 M HN 0.480 nan 8.290 nan 0.000 0.464 288 E N 2.336 122.443 120.200 -0.154 0.000 2.313 288 E HA 0.337 4.685 4.350 -0.002 0.000 0.280 288 E C -1.463 175.174 176.600 0.062 0.000 0.898 288 E CA -0.252 56.151 56.400 0.004 0.000 0.803 288 E CB 1.664 31.373 29.700 0.016 0.000 1.286 288 E HN 0.531 nan 8.360 nan 0.000 0.401 289 E N 2.680 122.945 120.200 0.107 0.000 2.367 289 E HA 0.437 4.786 4.350 -0.002 0.000 0.273 289 E C -1.263 175.181 176.600 -0.261 0.000 0.903 289 E CA -0.782 55.560 56.400 -0.097 0.000 0.764 289 E CB 2.527 32.194 29.700 -0.055 0.000 1.252 289 E HN 0.385 nan 8.360 nan 0.000 0.446 290 K N 1.424 121.530 120.400 -0.490 0.000 2.422 290 K HA 0.543 4.862 4.320 -0.002 0.000 0.251 290 K C -1.654 174.583 176.600 -0.604 0.000 0.933 290 K CA -0.518 55.544 56.287 -0.376 0.000 0.798 290 K CB 1.182 33.595 32.500 -0.145 0.000 1.238 290 K HN 0.376 nan 8.250 nan 0.000 0.428 291 Y N 0.743 121.098 120.300 0.093 0.000 2.512 291 Y HA 0.272 4.820 4.550 -0.002 0.000 0.348 291 Y C -0.109 175.838 175.900 0.078 0.000 0.990 291 Y CA -1.187 56.962 58.100 0.082 0.000 1.033 291 Y CB 1.684 40.183 38.460 0.064 0.000 1.259 291 Y HN 0.550 nan 8.280 nan 0.000 0.461 292 N N 2.776 121.602 118.700 0.210 0.000 2.415 292 N HA 0.112 4.851 4.740 -0.002 0.000 0.250 292 N C 0.431 175.982 175.510 0.068 0.000 1.127 292 N CA 0.371 53.479 53.050 0.097 0.000 0.945 292 N CB 0.475 38.981 38.487 0.032 0.000 1.196 292 N HN 0.855 nan 8.380 nan 0.000 0.499 293 L N 2.105 123.382 121.223 0.089 0.000 2.191 293 L HA -0.150 4.188 4.340 -0.002 0.000 0.212 293 L C 1.828 178.654 176.870 -0.073 0.000 1.103 293 L CA 0.952 55.830 54.840 0.063 0.000 0.769 293 L CB -0.336 41.816 42.059 0.155 0.000 0.908 293 L HN 0.489 nan 8.230 nan 0.000 0.438 294 T N -1.360 113.052 114.554 -0.237 0.000 2.652 294 T HA -0.237 4.111 4.350 -0.002 0.000 0.267 294 T C 2.134 176.514 174.700 -0.534 0.000 1.039 294 T CA 1.851 63.484 62.100 -0.778 0.000 1.153 294 T CB -0.233 68.194 68.868 -0.736 0.000 0.863 294 T HN 0.260 nan 8.240 nan 0.000 0.428 295 S N 0.204 115.730 115.700 -0.289 0.000 2.359 295 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 295 S C 2.166 176.675 174.600 -0.152 0.000 1.035 295 S CA 1.308 59.384 58.200 -0.206 0.000 1.018 295 S CB -0.530 62.574 63.200 -0.159 0.000 0.876 295 S HN 0.301 nan 8.310 nan 0.000 0.448 296 V N 2.018 121.864 119.914 -0.113 0.000 2.307 296 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 296 V C 2.359 178.409 176.094 -0.073 0.000 1.045 296 V CA 1.766 64.008 62.300 -0.097 0.000 1.024 296 V CB -0.700 31.044 31.823 -0.131 0.000 0.651 296 V HN 0.460 nan 8.190 nan 0.000 0.449 297 L N -1.137 120.068 121.223 -0.030 0.000 2.093 297 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 297 L C 2.533 179.457 176.870 0.089 0.000 1.085 297 L CA 1.519 56.406 54.840 0.078 0.000 0.755 297 L CB -0.479 41.731 42.059 0.252 0.000 0.904 297 L HN 0.313 nan 8.230 nan 0.000 0.435 298 M N -0.470 119.138 119.600 0.012 0.000 2.117 298 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 298 M C 2.507 178.814 176.300 0.011 0.000 1.065 298 M CA 1.812 57.131 55.300 0.032 0.000 1.114 298 M CB -0.498 32.066 32.600 -0.059 0.000 1.361 298 M HN 0.302 nan 8.290 nan 0.000 0.408 299 A N -0.010 122.797 122.820 -0.021 0.000 2.019 299 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 299 A C 2.011 179.590 177.584 -0.007 0.000 1.164 299 A CA 1.370 53.401 52.037 -0.011 0.000 0.644 299 A CB -0.591 18.404 19.000 -0.008 0.000 0.805 299 A HN 0.499 nan 8.150 nan 0.000 0.449 300 M N -1.841 117.754 119.600 -0.008 0.000 2.556 300 M HA 0.182 4.660 4.480 -0.002 0.000 0.245 300 M C 1.335 177.640 176.300 0.009 0.000 1.128 300 M CA 0.939 56.233 55.300 -0.011 0.000 1.069 300 M CB 0.459 33.045 32.600 -0.023 0.000 1.469 300 M HN 0.592 nan 8.290 nan 0.000 0.494 301 G N 0.963 109.780 108.800 0.028 0.000 2.227 301 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.168 301 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.168 301 G C 0.001 174.932 174.900 0.051 0.000 1.006 301 G CA -0.746 44.372 45.100 0.030 0.000 0.684 301 G HN 0.359 nan 8.290 nan 0.000 0.489 302 I N 2.837 123.465 120.570 0.097 0.000 2.306 302 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 302 I C 1.370 177.634 176.117 0.246 0.000 1.036 302 I CA 0.356 61.733 61.300 0.128 0.000 1.221 302 I CB 1.476 39.563 38.000 0.144 0.000 1.385 302 I HN 0.241 nan 8.210 nan 0.000 0.472 303 T N -1.250 113.402 114.554 0.164 0.000 3.010 303 T HA 0.056 4.404 4.350 -0.002 0.000 0.252 303 T C 1.098 175.880 174.700 0.138 0.000 0.963 303 T CA -0.096 62.138 62.100 0.222 0.000 0.952 303 T CB 0.114 69.056 68.868 0.124 0.000 1.182 303 T HN 0.274 nan 8.240 nan 0.000 0.495 304 D N 1.714 122.136 120.400 0.036 0.000 2.144 304 D HA -0.041 4.598 4.640 -0.002 0.000 0.199 304 D C 2.084 178.343 176.300 -0.069 0.000 0.984 304 D CA 0.807 54.803 54.000 -0.006 0.000 0.834 304 D CB -0.434 40.354 40.800 -0.020 0.000 0.955 304 D HN 0.271 nan 8.370 nan 0.000 0.465 305 V N -0.005 119.791 119.914 -0.196 0.000 2.720 305 V HA -0.198 3.920 4.120 -0.002 0.000 0.256 305 V C 1.198 177.065 176.094 -0.378 0.000 1.082 305 V CA 1.244 63.337 62.300 -0.345 0.000 1.101 305 V CB -0.411 31.107 31.823 -0.510 0.000 0.693 305 V HN 0.037 nan 8.190 nan 0.000 0.479 306 F N 0.351 120.304 119.950 0.004 0.000 2.727 306 F HA 0.309 4.835 4.527 -0.002 0.000 0.302 306 F C 1.283 177.080 175.800 -0.004 0.000 1.097 306 F CA 0.319 58.321 58.000 0.002 0.000 1.330 306 F CB -0.326 38.676 39.000 0.003 0.000 1.084 306 F HN 0.251 nan 8.300 nan 0.000 0.578 307 S N -2.087 113.680 115.700 0.113 0.000 2.704 307 S HA 0.333 4.802 4.470 -0.002 0.000 0.305 307 S C 1.087 175.703 174.600 0.027 0.000 1.107 307 S CA -0.484 57.759 58.200 0.071 0.000 0.993 307 S CB 1.563 64.797 63.200 0.058 0.000 1.110 307 S HN -0.092 nan 8.310 nan 0.000 0.534 308 S N 0.791 116.502 115.700 0.019 0.000 2.507 308 S HA -0.040 4.428 4.470 -0.002 0.000 0.235 308 S C 1.682 176.275 174.600 -0.013 0.000 0.988 308 S CA 1.060 59.261 58.200 0.002 0.000 0.944 308 S CB -0.607 62.596 63.200 0.004 0.000 0.762 308 S HN 0.885 nan 8.310 nan 0.000 0.526 309 S N 0.914 116.609 115.700 -0.009 0.000 2.605 309 S HA 0.485 4.953 4.470 -0.002 0.000 0.217 309 S C 0.617 175.198 174.600 -0.031 0.000 0.958 309 S CA -0.124 58.066 58.200 -0.017 0.000 0.919 309 S CB -0.156 63.039 63.200 -0.008 0.000 0.780 309 S HN 0.404 nan 8.310 nan 0.000 0.507 310 A N 1.980 124.776 122.820 -0.041 0.000 2.520 310 A HA 0.278 4.597 4.320 -0.002 0.000 0.235 310 A C 0.305 177.844 177.584 -0.075 0.000 1.065 310 A CA -0.121 51.877 52.037 -0.066 0.000 0.764 310 A CB -0.278 18.671 19.000 -0.085 0.000 1.002 310 A HN 0.707 nan 8.150 nan 0.000 0.502 311 N N 1.828 120.480 118.700 -0.081 0.000 2.696 311 N HA 0.470 5.209 4.740 -0.002 0.000 0.246 311 N C -0.737 174.708 175.510 -0.108 0.000 1.057 311 N CA -0.371 52.628 53.050 -0.086 0.000 0.867 311 N CB 0.230 38.676 38.487 -0.067 0.000 1.141 311 N HN 0.582 nan 8.380 nan 0.000 0.517 312 L N 2.881 124.023 121.223 -0.134 0.000 3.154 312 L HA 0.184 4.523 4.340 -0.002 0.000 0.266 312 L C 1.548 178.305 176.870 -0.189 0.000 1.300 312 L CA -0.166 54.570 54.840 -0.172 0.000 1.028 312 L CB 0.323 42.270 42.059 -0.187 0.000 1.412 312 L HN 0.533 nan 8.230 nan 0.000 0.564 313 S N -1.726 113.885 115.700 -0.148 0.000 2.555 313 S HA -0.061 4.407 4.470 -0.002 0.000 0.230 313 S C 1.762 176.282 174.600 -0.134 0.000 0.978 313 S CA 0.721 58.840 58.200 -0.133 0.000 0.934 313 S CB -0.097 63.044 63.200 -0.098 0.000 0.766 313 S HN 0.495 nan 8.310 nan 0.000 0.533 314 G N 0.934 109.637 108.800 -0.161 0.000 2.712 314 G HA2 0.255 4.214 3.960 -0.002 0.000 0.212 314 G HA3 0.255 4.214 3.960 -0.002 0.000 0.212 314 G C 1.166 175.921 174.900 -0.241 0.000 1.142 314 G CA 0.275 45.288 45.100 -0.145 0.000 0.789 314 G HN 0.593 nan 8.290 nan 0.000 0.535 315 I N -0.970 119.373 120.570 -0.378 0.000 2.947 315 I HA 0.207 4.376 4.170 -0.002 0.000 0.263 315 I C 0.905 176.882 176.117 -0.234 0.000 1.130 315 I CA 0.368 61.328 61.300 -0.566 0.000 1.448 315 I CB 0.587 38.173 38.000 -0.689 0.000 1.222 315 I HN 0.139 nan 8.210 nan 0.000 0.453 316 S N -0.671 114.915 115.700 -0.189 0.000 2.547 316 S HA 0.221 4.690 4.470 -0.002 0.000 0.270 316 S C 0.455 174.976 174.600 -0.132 0.000 1.150 316 S CA -0.189 57.937 58.200 -0.123 0.000 0.850 316 S CB 1.534 64.662 63.200 -0.118 0.000 1.118 316 S HN 0.206 nan 8.310 nan 0.000 0.461 317 S N 2.000 117.643 115.700 -0.094 0.000 2.593 317 S HA 0.380 4.849 4.470 -0.002 0.000 0.217 317 S C 0.853 175.387 174.600 -0.110 0.000 0.966 317 S CA 0.284 58.431 58.200 -0.087 0.000 0.914 317 S CB -0.351 62.818 63.200 -0.051 0.000 0.776 317 S HN 1.202 nan 8.310 nan 0.000 0.523 318 A N 1.768 124.493 122.820 -0.159 0.000 2.546 318 A HA 0.312 4.631 4.320 -0.002 0.000 0.243 318 A C 0.433 177.861 177.584 -0.260 0.000 1.063 318 A CA -0.212 51.691 52.037 -0.224 0.000 0.757 318 A CB -0.127 18.614 19.000 -0.432 0.000 0.991 318 A HN 0.662 nan 8.150 nan 0.000 0.503 322 K N 3.780 124.162 120.400 -0.030 0.000 2.615 322 K HA 0.629 4.947 4.320 -0.002 0.000 0.291 322 K C -1.540 175.076 176.600 0.027 0.000 1.017 322 K CA -1.007 55.267 56.287 -0.022 0.000 0.882 322 K CB 1.412 33.913 32.500 0.002 0.000 1.522 322 K HN 0.448 nan 8.250 nan 0.000 0.412 323 I N 2.594 123.173 120.570 0.015 0.000 2.322 323 I HA 0.064 4.233 4.170 -0.002 0.000 0.292 323 I C 0.533 176.774 176.117 0.207 0.000 1.060 323 I CA -0.354 61.006 61.300 0.100 0.000 1.309 323 I CB 1.481 39.514 38.000 0.054 0.000 1.415 323 I HN 0.729 nan 8.210 nan 0.000 0.492 324 S N 4.684 120.455 115.700 0.119 0.000 2.425 324 S HA 0.085 4.554 4.470 -0.002 0.000 0.225 324 S C 0.504 175.139 174.600 0.059 0.000 1.024 324 S CA 0.478 58.714 58.200 0.061 0.000 0.951 324 S CB 0.106 63.270 63.200 -0.060 0.000 0.796 324 S HN 0.606 nan 8.310 nan 0.000 0.498 325 Q N -0.766 119.085 119.800 0.086 0.000 2.391 325 Q HA 0.693 5.032 4.340 -0.002 0.000 0.279 325 Q C -1.611 174.481 176.000 0.154 0.000 1.028 325 Q CA -0.461 55.388 55.803 0.077 0.000 0.836 325 Q CB 2.304 31.058 28.738 0.028 0.000 1.414 325 Q HN 0.173 nan 8.270 nan 0.000 0.397 326 A N 1.031 123.942 122.820 0.152 0.000 2.429 326 A HA 0.691 5.009 4.320 -0.002 0.000 0.289 326 A C -1.513 176.172 177.584 0.169 0.000 1.043 326 A CA -0.607 51.554 52.037 0.207 0.000 0.722 326 A CB 1.634 20.822 19.000 0.313 0.000 1.243 326 A HN 0.358 nan 8.150 nan 0.000 0.415 327 V N 2.888 122.917 119.914 0.192 0.000 2.735 327 V HA 0.763 4.881 4.120 -0.002 0.000 0.310 327 V C -1.298 174.952 176.094 0.259 0.000 1.061 327 V CA -0.551 61.864 62.300 0.192 0.000 0.913 327 V CB 2.064 33.972 31.823 0.142 0.000 1.005 327 V HN 1.133 nan 8.190 nan 0.000 0.428 328 H N 4.627 123.797 119.070 0.167 0.000 2.489 328 H HA 0.857 5.412 4.556 -0.002 0.000 0.343 328 H C -0.473 174.957 175.328 0.169 0.000 1.086 328 H CA 0.313 56.472 56.048 0.186 0.000 1.198 328 H CB 1.796 31.690 29.762 0.221 0.000 1.490 328 H HN 1.018 nan 8.280 nan 0.000 0.504 329 A N 3.680 126.294 122.820 -0.343 0.000 2.374 329 A HA 0.827 5.146 4.320 -0.002 0.000 0.305 329 A C -1.348 176.064 177.584 -0.288 0.000 1.053 329 A CA -0.114 51.787 52.037 -0.227 0.000 0.726 329 A CB 0.988 19.952 19.000 -0.060 0.000 1.229 329 A HN 0.935 nan 8.150 nan 0.000 0.431 330 A N 1.702 124.472 122.820 -0.084 0.000 2.422 330 A HA 0.774 5.093 4.320 -0.002 0.000 0.302 330 A C -1.080 176.750 177.584 0.409 0.000 1.041 330 A CA -0.381 51.739 52.037 0.138 0.000 0.708 330 A CB 1.012 20.069 19.000 0.095 0.000 1.257 330 A HN 1.342 nan 8.150 nan 0.000 0.414 331 H N 0.684 119.949 119.070 0.325 0.000 2.759 331 H HA 0.746 5.300 4.556 -0.002 0.000 0.354 331 H C -0.664 174.763 175.328 0.165 0.000 1.074 331 H CA 0.221 56.396 56.048 0.211 0.000 1.226 331 H CB 1.597 31.399 29.762 0.066 0.000 1.648 331 H HN 1.115 nan 8.280 nan 0.000 0.529 332 A N 4.202 126.883 122.820 -0.232 0.000 2.574 332 A HA 0.456 4.774 4.320 -0.002 0.000 0.297 332 A C -1.376 176.001 177.584 -0.346 0.000 1.062 332 A CA -0.784 51.161 52.037 -0.153 0.000 0.686 332 A CB 1.746 20.649 19.000 -0.162 0.000 1.285 332 A HN 0.771 nan 8.150 nan 0.000 0.403 333 E N 1.354 121.448 120.200 -0.176 0.000 2.210 333 E HA 0.625 4.974 4.350 -0.002 0.000 0.266 333 E C -1.730 174.787 176.600 -0.139 0.000 0.883 333 E CA -0.571 55.727 56.400 -0.170 0.000 0.761 333 E CB 1.142 30.801 29.700 -0.069 0.000 1.156 333 E HN 0.439 nan 8.360 nan 0.000 0.412 334 I N 5.001 125.500 120.570 -0.119 0.000 2.362 334 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 334 I C -0.298 175.827 176.117 0.013 0.000 0.994 334 I CA -0.283 61.002 61.300 -0.025 0.000 1.158 334 I CB 1.153 39.174 38.000 0.035 0.000 1.315 334 I HN 0.640 nan 8.210 nan 0.000 0.451 335 N N 3.246 121.991 118.700 0.075 0.000 3.479 335 N HA 0.342 5.081 4.740 -0.002 0.000 0.336 335 N C 0.307 175.972 175.510 0.258 0.000 1.623 335 N CA -0.712 52.392 53.050 0.089 0.000 0.759 335 N CB 0.395 38.898 38.487 0.028 0.000 2.016 335 N HN 0.220 nan 8.380 nan 0.000 0.637 336 E N 0.079 120.398 120.200 0.200 0.000 2.152 336 E HA 0.214 4.562 4.350 -0.002 0.000 0.192 336 E C 0.198 177.070 176.600 0.453 0.000 0.983 336 E CA 0.967 57.578 56.400 0.352 0.000 0.818 336 E CB -0.479 29.358 29.700 0.228 0.000 0.758 336 E HN 0.675 nan 8.360 nan 0.000 0.467 337 A N 1.152 124.129 122.820 0.262 0.000 2.592 337 A HA 0.345 4.664 4.320 -0.002 0.000 0.250 337 A C 0.679 178.421 177.584 0.264 0.000 1.017 337 A CA 1.189 53.341 52.037 0.192 0.000 0.794 337 A CB -0.319 18.725 19.000 0.074 0.000 0.917 337 A HN 0.220 nan 8.150 nan 0.000 0.515 338 G N 1.050 109.988 108.800 0.231 0.000 2.695 338 G HA2 0.481 4.440 3.960 -0.002 0.000 0.290 338 G HA3 0.481 4.440 3.960 -0.002 0.000 0.290 338 G C 0.445 175.430 174.900 0.141 0.000 1.410 338 G CA -0.280 44.965 45.100 0.241 0.000 0.844 338 G HN 0.730 nan 8.290 nan 0.000 0.478 339 R N -0.712 119.866 120.500 0.129 0.000 2.090 339 R HA 0.134 4.473 4.340 -0.002 0.000 0.228 339 R C 0.349 176.681 176.300 0.054 0.000 1.110 339 R CA 1.304 57.455 56.100 0.084 0.000 0.973 339 R CB 0.071 30.422 30.300 0.084 0.000 0.869 339 R HN 0.638 nan 8.270 nan 0.000 0.440 340 E N -1.188 119.037 120.200 0.043 0.000 2.445 340 E HA 0.256 4.605 4.350 -0.002 0.000 0.279 340 E C -1.752 174.843 176.600 -0.010 0.000 1.018 340 E CA -0.849 55.559 56.400 0.013 0.000 0.816 340 E CB 2.775 32.472 29.700 -0.004 0.000 1.356 340 E HN -0.174 nan 8.360 nan 0.000 0.462 341 V N 2.165 122.066 119.914 -0.022 0.000 2.347 341 V HA 0.303 4.422 4.120 -0.002 0.000 0.280 341 V C -0.043 176.013 176.094 -0.064 0.000 1.021 341 V CA -0.460 61.812 62.300 -0.047 0.000 0.847 341 V CB 1.135 32.942 31.823 -0.026 0.000 0.990 341 V HN 0.388 nan 8.190 nan 0.000 0.444 355 S N 3.521 119.257 115.700 0.060 0.000 2.619 355 S HA 0.281 4.749 4.470 -0.002 0.000 0.238 355 S C 0.499 175.141 174.600 0.071 0.000 1.068 355 S CA 0.724 58.961 58.200 0.060 0.000 0.926 355 S CB 0.027 63.251 63.200 0.040 0.000 0.864 355 S HN 0.930 nan 8.310 nan 0.000 0.493 356 E N 2.316 122.557 120.200 0.068 0.000 2.299 356 E HA 0.158 4.507 4.350 -0.002 0.000 0.272 356 E C -0.295 176.370 176.600 0.109 0.000 1.043 356 E CA -0.014 56.431 56.400 0.076 0.000 0.895 356 E CB 0.324 30.062 29.700 0.063 0.000 1.011 356 E HN 0.600 nan 8.360 nan 0.000 0.432 357 E N 3.763 124.040 120.200 0.129 0.000 2.369 357 E HA 0.404 4.752 4.350 -0.002 0.000 0.270 357 E C -1.392 175.335 176.600 0.212 0.000 0.909 357 E CA -1.020 55.494 56.400 0.191 0.000 0.775 357 E CB 1.148 30.998 29.700 0.251 0.000 1.270 357 E HN 0.427 nan 8.360 nan 0.000 0.445 358 F N 1.787 121.771 119.950 0.056 0.000 2.513 358 F HA 0.402 4.928 4.527 -0.002 0.000 0.358 358 F C -0.863 174.970 175.800 0.056 0.000 1.118 358 F CA -0.672 57.324 58.000 -0.007 0.000 1.037 358 F CB 1.254 40.192 39.000 -0.103 0.000 1.276 358 F HN 0.474 nan 8.300 nan 0.000 0.446 359 R N 4.926 125.349 120.500 -0.127 0.000 2.278 359 R HA 0.622 4.960 4.340 -0.002 0.000 0.322 359 R C -0.656 175.480 176.300 -0.273 0.000 1.058 359 R CA -0.367 55.705 56.100 -0.046 0.000 0.991 359 R CB 0.934 31.174 30.300 -0.101 0.000 1.140 359 R HN 0.695 nan 8.270 nan 0.000 0.518 360 A N 4.348 127.021 122.820 -0.244 0.000 3.063 360 A HA 0.061 4.379 4.320 -0.002 0.000 0.263 360 A C -0.002 177.544 177.584 -0.063 0.000 1.736 360 A CA -0.396 51.433 52.037 -0.348 0.000 1.408 360 A CB -0.318 18.414 19.000 -0.446 0.000 1.108 360 A HN 0.818 nan 8.150 nan 0.000 0.621 361 D N -0.028 120.243 120.400 -0.216 0.000 2.501 361 D HA 0.066 4.705 4.640 -0.002 0.000 0.226 361 D C 0.176 175.964 176.300 -0.854 0.000 1.198 361 D CA -0.059 53.782 54.000 -0.266 0.000 0.830 361 D CB -0.248 40.486 40.800 -0.111 0.000 1.014 361 D HN 0.628 nan 8.370 nan 0.000 0.496 362 H N -3.111 115.413 119.070 -0.910 0.000 3.016 362 H HA 0.476 5.031 4.556 -0.002 0.000 0.362 362 H C -3.265 171.894 175.328 -0.282 0.000 1.233 362 H CA -2.127 53.408 56.048 -0.855 0.000 1.124 362 H CB 0.061 29.593 29.762 -0.382 0.000 1.850 362 H HN -0.331 nan 8.280 nan 0.000 0.549 363 P HA -0.074 nan 4.420 nan 0.000 0.259 363 P C -0.831 176.607 177.300 0.229 0.000 1.155 363 P CA 1.015 64.239 63.100 0.207 0.000 0.759 363 P CB -0.185 31.625 31.700 0.184 0.000 0.753 364 F N 1.527 121.589 119.950 0.187 0.000 2.662 364 F HA 0.679 5.205 4.527 -0.003 0.000 0.312 364 F C -1.656 174.278 175.800 0.222 0.000 1.113 364 F CA -1.540 56.547 58.000 0.145 0.000 0.951 364 F CB 0.838 39.883 39.000 0.075 0.000 1.344 364 F HN -0.054 nan 8.300 nan 0.000 0.462 365 L N 1.950 123.437 121.223 0.441 0.000 2.334 365 L HA 0.741 5.080 4.340 -0.002 0.000 0.270 365 L C -0.948 176.151 176.870 0.381 0.000 1.018 365 L CA -0.977 53.980 54.840 0.195 0.000 0.811 365 L CB 1.801 43.895 42.059 0.057 0.000 1.271 365 L HN 0.817 nan 8.230 nan 0.000 0.443 366 F N -0.093 119.775 119.950 -0.137 0.000 2.668 366 F HA 0.720 5.245 4.527 -0.003 0.000 0.309 366 F C -1.014 174.642 175.800 -0.240 0.000 1.117 366 F CA -1.436 56.564 58.000 0.000 0.000 0.951 366 F CB 1.233 40.388 39.000 0.259 0.000 1.323 366 F HN 0.490 nan 8.300 nan 0.000 0.451 367 C N 3.536 122.875 119.300 0.066 0.000 2.686 367 C HA 0.796 5.255 4.460 -0.002 0.000 0.318 367 C C -1.034 174.124 174.990 0.281 0.000 1.160 367 C CA -0.672 58.392 59.018 0.077 0.000 1.396 367 C CB 0.722 28.588 27.740 0.211 0.000 1.924 367 C HN 0.851 nan 8.230 nan 0.000 0.471 368 I N 6.116 126.869 120.570 0.305 0.000 2.339 368 I HA 0.392 4.560 4.170 -0.002 0.000 0.290 368 I C -0.070 176.178 176.117 0.220 0.000 0.994 368 I CA -0.134 61.370 61.300 0.340 0.000 1.191 368 I CB 1.181 39.395 38.000 0.358 0.000 1.343 368 I HN 0.721 nan 8.210 nan 0.000 0.458 369 K N 5.619 126.143 120.400 0.208 0.000 2.267 369 K HA 0.439 4.758 4.320 -0.002 0.000 0.246 369 K C -0.628 176.056 176.600 0.141 0.000 0.954 369 K CA -0.811 55.568 56.287 0.154 0.000 0.824 369 K CB 2.080 34.674 32.500 0.157 0.000 1.167 369 K HN 0.507 nan 8.250 nan 0.000 0.431 370 H N 3.894 122.971 119.070 0.010 0.000 2.723 370 H HA 0.161 4.716 4.556 -0.003 0.000 0.294 370 H C 0.622 175.969 175.328 0.031 0.000 1.079 370 H CA -0.238 55.803 56.048 -0.012 0.000 1.411 370 H CB 0.724 30.456 29.762 -0.049 0.000 1.439 370 H HN 0.732 nan 8.280 nan 0.000 0.474 371 I N 4.098 124.554 120.570 -0.190 0.000 2.226 371 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 371 I C 2.536 178.586 176.117 -0.111 0.000 1.100 371 I CA 1.299 62.538 61.300 -0.103 0.000 1.374 371 I CB -0.296 37.663 38.000 -0.068 0.000 1.057 371 I HN 0.633 nan 8.210 nan 0.000 0.413 372 A N 0.403 123.063 122.820 -0.267 0.000 2.019 372 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 372 A C 2.245 179.867 177.584 0.064 0.000 1.164 372 A CA 2.270 54.254 52.037 -0.088 0.000 0.644 372 A CB -0.765 18.178 19.000 -0.094 0.000 0.805 372 A HN 0.546 nan 8.150 nan 0.000 0.449 373 T N -6.047 108.619 114.554 0.186 0.000 3.003 373 T HA 0.214 4.562 4.350 -0.002 0.000 0.261 373 T C 0.534 175.323 174.700 0.148 0.000 1.003 373 T CA 0.623 62.840 62.100 0.195 0.000 0.917 373 T CB -0.235 68.778 68.868 0.242 0.000 1.084 373 T HN 0.430 nan 8.240 nan 0.000 0.522 374 N N 0.812 119.598 118.700 0.142 0.000 2.828 374 N HA -0.132 4.607 4.740 -0.002 0.000 0.248 374 N C 0.143 175.726 175.510 0.122 0.000 1.044 374 N CA 0.670 53.795 53.050 0.126 0.000 0.851 374 N CB -1.592 36.968 38.487 0.122 0.000 1.136 374 N HN 0.896 nan 8.380 nan 0.000 0.572 375 A N -0.004 122.891 122.820 0.124 0.000 2.425 375 A HA 0.474 4.792 4.320 -0.002 0.000 0.249 375 A C 0.571 178.181 177.584 0.043 0.000 1.084 375 A CA -0.141 51.929 52.037 0.054 0.000 0.781 375 A CB 0.599 19.596 19.000 -0.006 0.000 1.019 375 A HN 0.106 nan 8.150 nan 0.000 0.490 376 V N 4.450 124.360 119.914 -0.006 0.000 2.408 376 V HA 0.094 4.212 4.120 -0.002 0.000 0.267 376 V C 1.079 177.121 176.094 -0.087 0.000 1.047 376 V CA 0.185 62.471 62.300 -0.023 0.000 0.937 376 V CB 0.542 32.317 31.823 -0.080 0.000 0.999 376 V HN 0.865 nan 8.190 nan 0.000 0.472 377 L N 4.384 125.552 121.223 -0.092 0.000 2.221 377 L HA 0.344 4.682 4.340 -0.002 0.000 0.202 377 L C 0.016 176.523 176.870 -0.605 0.000 1.074 377 L CA 1.094 55.766 54.840 -0.281 0.000 0.795 377 L CB 0.087 42.033 42.059 -0.187 0.000 0.960 377 L HN 0.425 nan 8.230 nan 0.000 0.458 378 F N -1.920 117.985 119.950 -0.075 0.000 2.613 378 F HA 0.494 5.020 4.527 -0.002 0.000 0.310 378 F C -0.734 174.934 175.800 -0.221 0.000 1.085 378 F CA -0.793 57.099 58.000 -0.180 0.000 0.945 378 F CB 2.266 41.249 39.000 -0.028 0.000 1.298 378 F HN -0.357 nan 8.300 nan 0.000 0.455 379 F N 0.510 120.142 119.950 -0.530 0.000 2.601 379 F HA 0.847 5.372 4.527 -0.003 0.000 0.309 379 F C -0.390 174.918 175.800 -0.819 0.000 1.089 379 F CA -0.555 57.010 58.000 -0.726 0.000 0.940 379 F CB 2.235 40.698 39.000 -0.896 0.000 1.273 379 F HN 0.596 nan 8.300 nan 0.000 0.450 380 G N 3.515 111.378 108.800 -1.561 0.000 2.559 380 G HA2 0.521 4.480 3.960 -0.002 0.000 0.291 380 G HA3 0.521 4.480 3.960 -0.002 0.000 0.291 380 G C -2.342 172.123 174.900 -0.724 0.000 1.424 380 G CA -1.058 43.484 45.100 -0.929 0.000 0.786 380 G HN 0.715 nan 8.290 nan 0.000 0.485 381 R N -0.701 119.782 120.500 -0.028 0.000 2.532 381 R HA 0.541 4.880 4.340 -0.002 0.000 0.297 381 R C -1.532 174.854 176.300 0.144 0.000 0.984 381 R CA -0.530 55.643 56.100 0.122 0.000 0.884 381 R CB 1.547 32.031 30.300 0.305 0.000 1.182 381 R HN 0.657 nan 8.270 nan 0.000 0.442 382 C N 6.410 125.650 119.300 -0.100 0.000 2.239 382 C HA 0.380 4.839 4.460 -0.002 0.000 0.323 382 C C 1.374 176.217 174.990 -0.246 0.000 1.205 382 C CA -0.476 58.334 59.018 -0.347 0.000 1.584 382 C CB -0.136 27.006 27.740 -0.998 0.000 2.201 382 C HN 0.733 nan 8.230 nan 0.000 0.475 383 V N 2.901 122.777 119.914 -0.063 0.000 3.661 383 V HA 0.422 4.540 4.120 -0.002 0.000 0.271 383 V C 0.554 176.700 176.094 0.086 0.000 1.315 383 V CA 0.681 63.045 62.300 0.106 0.000 1.072 383 V CB 0.175 32.068 31.823 0.116 0.000 0.830 383 V HN 0.787 nan 8.190 nan 0.000 0.443 384 S N 1.469 117.072 115.700 -0.162 0.000 2.382 384 S HA 0.574 5.042 4.470 -0.002 0.000 0.228 384 S C -2.724 171.658 174.600 -0.363 0.000 0.996 384 S CA -0.637 57.414 58.200 -0.248 0.000 1.094 384 S CB 1.105 64.263 63.200 -0.070 0.000 1.209 384 S HN 0.316 nan 8.310 nan 0.000 0.420 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 62.828 63.100 -0.453 0.000 0.800 385 P CB 0.000 31.370 31.700 -0.550 0.000 0.726