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 3glk_1_A DATA FIRST_RESID 241 DATA SEQUENCE DFTVASPAEF VTRFGGDRVI EKVLIANNGI AAVKCMRSIR RWAYEMFRNE DATA SEQUENCE RAIRFVVMVT PEDLKANAEY IKMADHYVPV PGGPNNNNYA NVELIVDIAK DATA SEQUENCE RIPVQAVWAG WGHASENPKL PELLCKNGVA FLGPPSEAMW XXXDKIASTV DATA SEQUENCE VAQTLQVPTL PWSGSGLTVE WTEDDLXXXX RISVPEDVYD KGCVKDVDEG DATA SEQUENCE LEAAERIGFP LMIKASEGXX XXGIRKAESA EDFPILFRQV QSEIPGSPIF DATA SEQUENCE LMKLAQHARH LEVQILADQY GNAVSLFGRD CSIQXXXQKI VEEAPATIAP DATA SEQUENCE LAIFEFMEQC AIRLAKTVGY VSAGTVEYLY SQDGSFHFLE LNPRLQVEHP DATA SEQUENCE CTEMIADVNL PAAQLQIAMG VPLHRLKDIR LLYGESPWGV TPISFETXXX DATA SEQUENCE XPLARGHVIA ARITXXXXXX XXXXXXGTVQ ELNFRSSKNV WGYFSVXXXX DATA SEQUENCE XXXXXXXXQF GHCFSWGENR EEAISNMVVA LKELSIXXXX RTTVEYLINL DATA SEQUENCE LETESFQNND I 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 241 D HA 0.000 nan 4.640 nan 0.000 0.175 241 D C 0.000 176.278 176.300 -0.036 0.000 2.045 241 D CA 0.000 54.092 54.000 0.153 0.000 0.868 241 D CB 0.000 40.925 40.800 0.208 0.000 0.688 242 F N 2.621 122.187 119.950 -0.639 0.000 2.445 242 F HA 0.557 5.087 4.527 0.005 0.000 0.348 242 F C -0.575 174.831 175.800 -0.656 0.000 1.125 242 F CA -0.550 56.885 58.000 -0.942 0.000 0.983 242 F CB 1.209 39.054 39.000 -1.925 0.000 1.198 242 F HN -0.045 nan 8.300 nan 0.000 0.436 243 T N 3.206 117.649 114.554 -0.185 0.000 2.924 243 T HA 0.781 5.134 4.350 0.005 0.000 0.291 243 T C -0.621 173.930 174.700 -0.248 0.000 1.045 243 T CA -0.643 61.258 62.100 -0.332 0.000 1.015 243 T CB 1.855 70.585 68.868 -0.229 0.000 1.103 243 T HN 0.552 nan 8.240 nan 0.000 0.496 244 V N -1.534 118.240 119.914 -0.233 0.000 3.160 244 V HA 0.914 5.036 4.120 0.005 0.000 0.310 244 V C 1.054 177.208 176.094 0.100 0.000 1.181 244 V CA -0.578 61.702 62.300 -0.034 0.000 1.047 244 V CB 1.076 32.912 31.823 0.021 0.000 1.068 244 V HN 1.184 nan 8.190 nan 0.000 0.441 245 A N 1.278 124.164 122.820 0.110 0.000 2.021 245 A HA 0.535 4.858 4.320 0.005 0.000 0.216 245 A C 1.139 178.765 177.584 0.070 0.000 1.163 245 A CA 1.172 53.257 52.037 0.079 0.000 0.676 245 A CB -0.562 18.461 19.000 0.037 0.000 0.818 245 A HN 2.009 nan 8.150 nan 0.000 0.453 246 S N -3.859 111.901 115.700 0.100 0.000 2.615 246 S HA 0.507 4.980 4.470 0.005 0.000 0.269 246 S C -2.838 171.695 174.600 -0.112 0.000 1.161 246 S CA -0.776 57.338 58.200 -0.144 0.000 0.817 246 S CB 1.047 64.187 63.200 -0.100 0.000 1.131 246 S HN -0.131 nan 8.310 nan 0.000 0.467 247 P HA -0.016 nan 4.420 nan 0.000 0.216 247 P C 1.589 178.990 177.300 0.169 0.000 1.150 247 P CA 2.228 65.282 63.100 -0.076 0.000 0.837 247 P CB -0.215 31.363 31.700 -0.204 0.000 0.786 248 A N -0.062 122.797 122.820 0.064 0.000 1.902 248 A HA -0.208 4.114 4.320 0.005 0.000 0.217 248 A C 2.227 179.884 177.584 0.121 0.000 1.181 248 A CA 1.459 53.546 52.037 0.082 0.000 0.623 248 A CB -1.071 17.948 19.000 0.032 0.000 0.818 248 A HN 0.078 nan 8.150 nan 0.000 0.443 249 E N -0.945 119.336 120.200 0.135 0.000 2.077 249 E HA -0.182 4.171 4.350 0.005 0.000 0.193 249 E C 1.787 178.521 176.600 0.224 0.000 0.989 249 E CA 1.189 57.680 56.400 0.152 0.000 0.800 249 E CB -0.454 29.332 29.700 0.143 0.000 0.746 249 E HN 0.721 nan 8.360 nan 0.000 0.452 250 F N 1.537 121.614 119.950 0.211 0.000 2.069 250 F HA -0.257 4.272 4.527 0.004 0.000 0.298 250 F C 2.268 178.245 175.800 0.296 0.000 1.113 250 F CA 1.319 59.475 58.000 0.260 0.000 1.214 250 F CB -0.187 38.988 39.000 0.291 0.000 0.978 250 F HN -0.205 nan 8.300 nan 0.000 0.474 251 V N -0.041 119.933 119.914 0.100 0.000 2.407 251 V HA -0.317 3.806 4.120 0.005 0.000 0.248 251 V C 2.293 178.364 176.094 -0.039 0.000 1.055 251 V CA 2.346 64.633 62.300 -0.022 0.000 1.049 251 V CB -1.181 30.715 31.823 0.123 0.000 0.662 251 V HN 0.467 nan 8.190 nan 0.000 0.455 252 T N -0.052 114.513 114.554 0.020 0.000 2.701 252 T HA -0.169 4.183 4.350 0.005 0.000 0.263 252 T C 2.041 176.735 174.700 -0.010 0.000 1.040 252 T CA 1.585 63.694 62.100 0.016 0.000 1.147 252 T CB -0.224 68.665 68.868 0.036 0.000 0.865 252 T HN 0.448 nan 8.240 nan 0.000 0.426 253 R N -0.172 120.330 120.500 0.003 0.000 2.189 253 R HA 0.097 4.439 4.340 0.005 0.000 0.218 253 R C 1.334 177.506 176.300 -0.214 0.000 1.074 253 R CA 0.841 56.909 56.100 -0.053 0.000 0.991 253 R CB -0.175 30.135 30.300 0.016 0.000 0.883 253 R HN 0.344 nan 8.270 nan 0.000 0.457 254 F N -0.387 119.403 119.950 -0.267 0.000 2.664 254 F HA 0.296 4.825 4.527 0.005 0.000 0.303 254 F C 1.299 176.974 175.800 -0.208 0.000 1.092 254 F CA 0.303 58.139 58.000 -0.273 0.000 1.305 254 F CB 0.978 39.618 39.000 -0.600 0.000 1.054 254 F HN 0.159 nan 8.300 nan 0.000 0.565 255 G N 0.351 109.121 108.800 -0.050 0.000 2.132 255 G HA2 -0.169 3.794 3.960 0.005 0.000 0.234 255 G HA3 -0.169 3.794 3.960 0.005 0.000 0.234 255 G C 0.648 175.543 174.900 -0.007 0.000 0.989 255 G CA -0.199 44.873 45.100 -0.045 0.000 0.676 255 G HN 0.729 nan 8.290 nan 0.000 0.522 256 G N -0.373 108.431 108.800 0.006 0.000 2.557 256 G HA2 0.569 4.532 3.960 0.005 0.000 0.292 256 G HA3 0.569 4.532 3.960 0.005 0.000 0.292 256 G C 0.486 175.436 174.900 0.083 0.000 1.237 256 G CA 0.524 45.668 45.100 0.074 0.000 0.978 256 G HN 0.605 nan 8.290 nan 0.000 0.498 257 D N -2.578 117.887 120.400 0.108 0.000 2.527 257 D HA 0.099 4.741 4.640 0.005 0.000 0.224 257 D C 0.606 176.952 176.300 0.075 0.000 1.217 257 D CA -0.329 53.725 54.000 0.090 0.000 0.819 257 D CB 0.485 41.349 40.800 0.107 0.000 1.061 257 D HN 0.337 nan 8.370 nan 0.000 0.515 258 R N 0.883 121.433 120.500 0.083 0.000 2.508 258 R HA 0.405 4.748 4.340 0.005 0.000 0.283 258 R C -1.801 174.552 176.300 0.088 0.000 1.120 258 R CA -0.581 55.562 56.100 0.072 0.000 0.958 258 R CB 1.960 32.297 30.300 0.062 0.000 1.215 258 R HN -0.121 nan 8.270 nan 0.000 0.427 259 V N 6.589 126.546 119.914 0.072 0.000 2.455 259 V HA 0.307 4.430 4.120 0.005 0.000 0.273 259 V C 0.422 176.549 176.094 0.054 0.000 1.045 259 V CA 0.022 62.368 62.300 0.077 0.000 0.976 259 V CB 0.992 32.845 31.823 0.049 0.000 0.993 259 V HN 0.585 nan 8.190 nan 0.000 0.475 260 I N 5.449 126.059 120.570 0.066 0.000 2.410 260 I HA 0.384 4.557 4.170 0.005 0.000 0.286 260 I C 0.746 176.853 176.117 -0.016 0.000 1.009 260 I CA -0.111 61.204 61.300 0.024 0.000 1.111 260 I CB 1.571 39.592 38.000 0.035 0.000 1.262 260 I HN 0.821 nan 8.210 nan 0.000 0.443 261 E N 5.290 125.450 120.200 -0.066 0.000 2.676 261 E HA 0.224 4.577 4.350 0.005 0.000 0.225 261 E C -0.064 176.433 176.600 -0.172 0.000 0.944 261 E CA -0.444 55.878 56.400 -0.130 0.000 1.156 261 E CB 1.089 30.706 29.700 -0.138 0.000 1.117 261 E HN 0.443 nan 8.360 nan 0.000 0.523 262 K N 1.288 121.600 120.400 -0.146 0.000 2.553 262 K HA 0.410 4.732 4.320 0.005 0.000 0.250 262 K C -1.854 174.667 176.600 -0.132 0.000 0.953 262 K CA -0.638 55.545 56.287 -0.173 0.000 0.800 262 K CB 2.619 35.058 32.500 -0.102 0.000 1.243 262 K HN -0.027 nan 8.250 nan 0.000 0.435 263 V N 4.590 124.386 119.914 -0.196 0.000 2.604 263 V HA 0.411 4.534 4.120 0.005 0.000 0.305 263 V C -0.710 175.454 176.094 0.117 0.000 1.043 263 V CA -1.029 61.245 62.300 -0.043 0.000 0.888 263 V CB 1.535 33.308 31.823 -0.082 0.000 0.995 263 V HN 0.703 nan 8.190 nan 0.000 0.429 264 L N 6.171 127.494 121.223 0.168 0.000 2.275 264 L HA 0.588 4.931 4.340 0.005 0.000 0.288 264 L C -0.408 176.625 176.870 0.271 0.000 1.046 264 L CA 0.316 55.283 54.840 0.211 0.000 0.805 264 L CB 0.880 43.042 42.059 0.171 0.000 1.193 264 L HN 0.533 nan 8.230 nan 0.000 0.426 265 I N 5.787 126.527 120.570 0.283 0.000 2.297 265 I HA 0.344 4.516 4.170 0.005 0.000 0.291 265 I C 0.391 176.648 176.117 0.233 0.000 1.033 265 I CA -0.398 61.074 61.300 0.286 0.000 1.253 265 I CB 1.472 39.582 38.000 0.183 0.000 1.396 265 I HN 0.816 nan 8.210 nan 0.000 0.476 266 A N 6.404 129.361 122.820 0.228 0.000 3.126 266 A HA 0.432 4.755 4.320 0.005 0.000 0.268 266 A C -0.058 177.570 177.584 0.072 0.000 1.605 266 A CA -0.066 52.093 52.037 0.203 0.000 1.305 266 A CB -0.522 18.589 19.000 0.184 0.000 1.160 266 A HN 0.774 nan 8.150 nan 0.000 0.609 267 N N -0.104 118.515 118.700 -0.135 0.000 3.356 267 N HA 0.212 4.954 4.740 0.005 0.000 0.246 267 N C -1.571 173.432 175.510 -0.845 0.000 1.480 267 N CA -0.203 52.507 53.050 -0.566 0.000 0.877 267 N CB 1.254 39.566 38.487 -0.291 0.000 1.431 267 N HN 0.526 nan 8.380 nan 0.000 0.500 268 N N -0.988 117.153 118.700 -0.931 0.000 3.479 268 N HA 0.605 5.348 4.740 0.005 0.000 0.336 268 N C 0.782 175.839 175.510 -0.754 0.000 1.623 268 N CA 0.517 52.860 53.050 -1.178 0.000 0.759 268 N CB -0.429 37.538 38.487 -0.868 0.000 2.016 268 N HN 0.752 nan 8.380 nan 0.000 0.637 269 G N 0.540 108.995 108.800 -0.575 0.000 2.594 269 G HA2 -0.343 3.619 3.960 0.005 0.000 0.297 269 G HA3 -0.343 3.619 3.960 0.005 0.000 0.297 269 G C 0.737 175.547 174.900 -0.150 0.000 1.273 269 G CA 0.803 45.799 45.100 -0.173 0.000 0.974 269 G HN 0.938 nan 8.290 nan 0.000 0.552 270 I N 1.512 122.050 120.570 -0.053 0.000 2.394 270 I HA 0.165 4.337 4.170 0.005 0.000 0.251 270 I C 3.040 179.141 176.117 -0.026 0.000 1.136 270 I CA 2.555 63.810 61.300 -0.076 0.000 1.425 270 I CB -0.845 37.038 38.000 -0.196 0.000 1.079 270 I HN 0.946 nan 8.210 nan 0.000 0.425 271 A N 0.665 123.412 122.820 -0.121 0.000 1.865 271 A HA -0.178 4.145 4.320 0.005 0.000 0.217 271 A C 2.538 179.994 177.584 -0.214 0.000 1.191 271 A CA 2.240 54.045 52.037 -0.387 0.000 0.623 271 A CB -1.483 16.925 19.000 -0.987 0.000 0.826 271 A HN 0.529 nan 8.150 nan 0.000 0.444 272 A N -0.709 121.941 122.820 -0.284 0.000 1.877 272 A HA -0.022 4.301 4.320 0.005 0.000 0.216 272 A C 2.262 179.673 177.584 -0.288 0.000 1.186 272 A CA 1.926 53.775 52.037 -0.314 0.000 0.620 272 A CB -1.118 17.620 19.000 -0.437 0.000 0.822 272 A HN 0.447 nan 8.150 nan 0.000 0.443 273 V N 0.374 120.180 119.914 -0.181 0.000 2.255 273 V HA -0.288 3.835 4.120 0.005 0.000 0.247 273 V C 2.619 178.611 176.094 -0.171 0.000 1.051 273 V CA 2.600 64.820 62.300 -0.134 0.000 1.018 273 V CB -0.658 31.125 31.823 -0.068 0.000 0.641 273 V HN 0.666 nan 8.190 nan 0.000 0.445 274 K N -0.135 120.194 120.400 -0.120 0.000 2.097 274 K HA -0.151 4.171 4.320 0.005 0.000 0.205 274 K C 2.159 178.633 176.600 -0.211 0.000 1.050 274 K CA 1.893 58.148 56.287 -0.052 0.000 0.938 274 K CB -1.158 31.446 32.500 0.175 0.000 0.718 274 K HN 0.519 nan 8.250 nan 0.000 0.442 275 C N 0.320 119.325 119.300 -0.491 0.000 2.432 275 C HA -0.056 4.406 4.460 0.005 0.000 0.277 275 C C 2.451 177.005 174.990 -0.727 0.000 1.249 275 C CA 1.175 59.655 59.018 -0.897 0.000 1.725 275 C CB -0.815 25.904 27.740 -1.702 0.000 2.028 275 C HN 0.623 nan 8.230 nan 0.000 0.477 276 M N -0.113 119.029 119.600 -0.763 0.000 2.099 276 M HA -0.097 4.386 4.480 0.005 0.000 0.262 276 M C 2.577 178.673 176.300 -0.340 0.000 1.067 276 M CA 1.588 56.401 55.300 -0.813 0.000 1.124 276 M CB -0.570 31.627 32.600 -0.672 0.000 1.353 276 M HN 0.365 nan 8.290 nan 0.000 0.410 277 R N -0.396 119.970 120.500 -0.223 0.000 2.081 277 R HA -0.072 4.271 4.340 0.005 0.000 0.235 277 R C 2.311 178.579 176.300 -0.054 0.000 1.131 277 R CA 1.524 57.562 56.100 -0.103 0.000 0.960 277 R CB -0.628 29.628 30.300 -0.073 0.000 0.856 277 R HN 0.333 nan 8.270 nan 0.000 0.436 278 S N 0.899 116.556 115.700 -0.072 0.000 2.357 278 S HA -0.000 4.472 4.470 0.005 0.000 0.221 278 S C 2.041 176.673 174.600 0.054 0.000 1.031 278 S CA 0.813 59.005 58.200 -0.013 0.000 0.982 278 S CB -0.033 63.150 63.200 -0.027 0.000 0.853 278 S HN 0.193 nan 8.310 nan 0.000 0.458 279 I N 1.050 121.645 120.570 0.043 0.000 2.406 279 I HA -0.089 4.083 4.170 0.005 0.000 0.249 279 I C 2.529 178.842 176.117 0.326 0.000 1.122 279 I CA 0.830 62.265 61.300 0.225 0.000 1.431 279 I CB -0.181 38.008 38.000 0.314 0.000 1.087 279 I HN 0.146 nan 8.210 nan 0.000 0.424 280 R N 0.286 120.924 120.500 0.230 0.000 2.096 280 R HA -0.173 4.170 4.340 0.005 0.000 0.235 280 R C 2.407 178.807 176.300 0.167 0.000 1.127 280 R CA 1.151 57.372 56.100 0.201 0.000 0.968 280 R CB -0.382 29.994 30.300 0.126 0.000 0.861 280 R HN 0.310 nan 8.270 nan 0.000 0.440 281 R N 0.122 120.704 120.500 0.137 0.000 2.073 281 R HA -0.209 4.134 4.340 0.005 0.000 0.234 281 R C 2.013 178.414 176.300 0.170 0.000 1.134 281 R CA 1.871 58.051 56.100 0.132 0.000 0.952 281 R CB -0.343 30.009 30.300 0.087 0.000 0.850 281 R HN 0.329 nan 8.270 nan 0.000 0.433 282 W N 0.981 122.285 121.300 0.006 0.000 2.358 282 W HA -0.107 4.556 4.660 0.005 0.000 0.303 282 W C 1.964 178.427 176.519 -0.093 0.000 1.208 282 W CA 1.821 59.130 57.345 -0.060 0.000 1.274 282 W CB -0.411 28.994 29.460 -0.092 0.000 1.138 282 W HN 0.202 nan 8.180 nan 0.000 0.515 283 A N -0.461 122.309 122.820 -0.084 0.000 1.902 283 A HA -0.266 4.057 4.320 0.005 0.000 0.217 283 A C 1.964 179.467 177.584 -0.134 0.000 1.181 283 A CA 1.744 53.691 52.037 -0.151 0.000 0.623 283 A CB -1.673 17.442 19.000 0.193 0.000 0.818 283 A HN 0.605 nan 8.150 nan 0.000 0.443 284 Y N 0.588 120.811 120.300 -0.129 0.000 2.165 284 Y HA -0.257 4.296 4.550 0.004 0.000 0.286 284 Y C 2.366 178.145 175.900 -0.203 0.000 1.155 284 Y CA 2.238 60.270 58.100 -0.113 0.000 1.164 284 Y CB -0.076 38.349 38.460 -0.059 0.000 0.978 284 Y HN 0.467 nan 8.280 nan 0.000 0.513 285 E N -0.891 119.119 120.200 -0.315 0.000 2.106 285 E HA -0.205 4.147 4.350 0.005 0.000 0.192 285 E C 2.024 178.290 176.600 -0.557 0.000 0.984 285 E CA 1.107 57.279 56.400 -0.379 0.000 0.806 285 E CB -0.065 29.527 29.700 -0.181 0.000 0.750 285 E HN 0.402 nan 8.360 nan 0.000 0.458 286 M N -0.838 118.195 119.600 -0.945 0.000 2.325 286 M HA 0.066 4.548 4.480 0.005 0.000 0.265 286 M C 0.984 176.599 176.300 -1.140 0.000 1.094 286 M CA 1.356 55.884 55.300 -1.287 0.000 1.161 286 M CB 0.050 31.219 32.600 -2.384 0.000 1.358 286 M HN 0.081 nan 8.290 nan 0.000 0.446 287 F N -0.651 118.991 119.950 -0.513 0.000 2.682 287 F HA 0.272 4.801 4.527 0.004 0.000 0.308 287 F C 0.492 176.125 175.800 -0.279 0.000 1.093 287 F CA -0.497 57.294 58.000 -0.347 0.000 1.244 287 F CB 0.261 39.076 39.000 -0.308 0.000 1.052 287 F HN -0.007 nan 8.300 nan 0.000 0.573 288 R N 1.131 121.468 120.500 -0.272 0.000 3.758 288 R HA -0.252 4.091 4.340 0.005 0.000 0.299 288 R C -0.965 175.314 176.300 -0.035 0.000 1.182 288 R CA 0.467 56.367 56.100 -0.333 0.000 0.809 288 R CB -2.920 27.242 30.300 -0.229 0.000 1.249 288 R HN 0.487 nan 8.270 nan 0.000 0.497 289 N N 0.079 118.833 118.700 0.090 0.000 2.571 289 N HA 0.070 4.813 4.740 0.005 0.000 0.286 289 N C 0.830 176.452 175.510 0.186 0.000 1.138 289 N CA -0.110 53.032 53.050 0.153 0.000 0.859 289 N CB 1.168 39.693 38.487 0.064 0.000 1.414 289 N HN 0.241 nan 8.380 nan 0.000 0.529 290 E N 2.111 122.442 120.200 0.218 0.000 2.268 290 E HA -0.066 4.286 4.350 0.005 0.000 0.195 290 E C 0.221 176.890 176.600 0.116 0.000 0.995 290 E CA 0.802 57.298 56.400 0.160 0.000 0.836 290 E CB 0.174 29.907 29.700 0.055 0.000 0.763 290 E HN 0.288 nan 8.360 nan 0.000 0.491 291 R N 0.225 120.770 120.500 0.076 0.000 2.466 291 R HA 0.316 4.659 4.340 0.005 0.000 0.279 291 R C 1.455 177.741 176.300 -0.024 0.000 0.976 291 R CA 0.590 56.718 56.100 0.047 0.000 1.081 291 R CB 0.391 30.710 30.300 0.033 0.000 1.215 291 R HN 0.276 nan 8.270 nan 0.000 0.546 292 A N 1.135 123.923 122.820 -0.053 0.000 1.972 292 A HA -0.039 4.283 4.320 0.005 0.000 0.219 292 A C 1.022 178.452 177.584 -0.257 0.000 1.169 292 A CA 0.868 52.768 52.037 -0.229 0.000 0.635 292 A CB -0.012 18.711 19.000 -0.461 0.000 0.810 292 A HN 0.057 nan 8.150 nan 0.000 0.446 293 I N 1.344 121.823 120.570 -0.151 0.000 2.297 293 I HA 0.300 4.473 4.170 0.005 0.000 0.291 293 I C -0.189 175.708 176.117 -0.365 0.000 1.033 293 I CA -0.455 60.706 61.300 -0.232 0.000 1.253 293 I CB 0.531 38.440 38.000 -0.152 0.000 1.396 293 I HN 0.154 nan 8.210 nan 0.000 0.476 294 R N 5.552 125.832 120.500 -0.367 0.000 2.459 294 R HA 0.534 4.877 4.340 0.005 0.000 0.281 294 R C -0.980 175.031 176.300 -0.483 0.000 1.050 294 R CA -0.471 55.470 56.100 -0.265 0.000 1.055 294 R CB 0.882 31.106 30.300 -0.128 0.000 1.045 294 R HN 0.263 nan 8.270 nan 0.000 0.495 295 F N 0.407 120.379 119.950 0.037 0.000 2.493 295 F HA 0.350 4.880 4.527 0.005 0.000 0.329 295 F C 0.084 175.945 175.800 0.102 0.000 1.126 295 F CA -0.963 57.068 58.000 0.052 0.000 0.937 295 F CB 1.850 40.865 39.000 0.025 0.000 1.146 295 F HN -0.019 nan 8.300 nan 0.000 0.442 296 V N 4.408 124.497 119.914 0.292 0.000 2.435 296 V HA 0.628 4.750 4.120 0.005 0.000 0.290 296 V C -0.350 175.908 176.094 0.273 0.000 1.030 296 V CA -0.849 61.615 62.300 0.273 0.000 0.881 296 V CB 1.613 33.584 31.823 0.247 0.000 0.983 296 V HN 0.592 nan 8.190 nan 0.000 0.445 297 V N 2.632 122.705 119.914 0.266 0.000 2.815 297 V HA 0.693 4.816 4.120 0.005 0.000 0.314 297 V C -0.310 175.962 176.094 0.297 0.000 1.064 297 V CA -0.999 61.479 62.300 0.296 0.000 0.952 297 V CB 1.951 34.008 31.823 0.390 0.000 1.020 297 V HN 0.785 nan 8.190 nan 0.000 0.439 298 M N 3.115 122.912 119.600 0.329 0.000 2.233 298 M HA 0.648 5.131 4.480 0.005 0.000 0.355 298 M C -1.018 175.536 176.300 0.424 0.000 1.191 298 M CA -0.462 55.020 55.300 0.303 0.000 1.101 298 M CB 1.733 34.486 32.600 0.256 0.000 1.592 298 M HN 0.586 nan 8.290 nan 0.000 0.461 299 V N 1.919 121.995 119.914 0.270 0.000 2.525 299 V HA 0.401 4.523 4.120 0.005 0.000 0.299 299 V C 0.130 176.293 176.094 0.116 0.000 1.034 299 V CA -0.922 61.533 62.300 0.259 0.000 0.863 299 V CB 1.844 33.708 31.823 0.069 0.000 0.999 299 V HN 0.969 nan 8.190 nan 0.000 0.423 300 T N 2.721 117.347 114.554 0.121 0.000 2.849 300 T HA 0.334 4.686 4.350 0.005 0.000 0.284 300 T C -1.832 172.892 174.700 0.040 0.000 1.004 300 T CA -1.651 60.464 62.100 0.025 0.000 1.021 300 T CB 1.441 70.323 68.868 0.023 0.000 1.013 300 T HN 0.399 nan 8.240 nan 0.000 0.527 301 P HA -0.070 nan 4.420 nan 0.000 0.215 301 P C 1.252 178.568 177.300 0.026 0.000 1.153 301 P CA 1.020 64.131 63.100 0.019 0.000 0.853 301 P CB 0.027 31.734 31.700 0.013 0.000 0.788 302 E N -0.559 119.667 120.200 0.043 0.000 2.085 302 E HA -0.180 4.172 4.350 0.005 0.000 0.194 302 E C 1.752 178.391 176.600 0.064 0.000 0.994 302 E CA 1.295 57.729 56.400 0.056 0.000 0.801 302 E CB -0.823 28.924 29.700 0.078 0.000 0.743 302 E HN 0.275 nan 8.360 nan 0.000 0.453 303 D N -0.104 120.350 120.400 0.091 0.000 2.123 303 D HA -0.058 4.585 4.640 0.005 0.000 0.200 303 D C 1.989 178.279 176.300 -0.017 0.000 0.976 303 D CA 0.547 54.607 54.000 0.099 0.000 0.831 303 D CB -0.122 40.822 40.800 0.240 0.000 0.974 303 D HN 0.132 nan 8.370 nan 0.000 0.469 304 L N 0.836 122.030 121.223 -0.048 0.000 2.042 304 L HA -0.190 4.153 4.340 0.005 0.000 0.210 304 L C 2.477 179.310 176.870 -0.062 0.000 1.076 304 L CA 1.231 56.011 54.840 -0.102 0.000 0.749 304 L CB -0.247 41.772 42.059 -0.068 0.000 0.893 304 L HN 0.011 nan 8.230 nan 0.000 0.432 305 K N 0.329 120.715 120.400 -0.022 0.000 2.097 305 K HA -0.167 4.156 4.320 0.005 0.000 0.206 305 K C 1.769 178.360 176.600 -0.014 0.000 1.049 305 K CA 1.381 57.661 56.287 -0.012 0.000 0.933 305 K CB -0.047 32.456 32.500 0.005 0.000 0.717 305 K HN 0.286 nan 8.250 nan 0.000 0.442 306 A N 1.025 123.839 122.820 -0.010 0.000 2.238 306 A HA -0.015 4.308 4.320 0.005 0.000 0.208 306 A C 0.493 178.056 177.584 -0.035 0.000 1.177 306 A CA 0.607 52.640 52.037 -0.008 0.000 0.804 306 A CB -0.488 18.522 19.000 0.017 0.000 0.823 306 A HN 0.685 nan 8.150 nan 0.000 0.482 307 N N -1.642 117.018 118.700 -0.066 0.000 2.727 307 N HA -0.182 4.561 4.740 0.005 0.000 0.249 307 N C 0.063 175.498 175.510 -0.125 0.000 1.048 307 N CA 0.725 53.711 53.050 -0.106 0.000 0.714 307 N CB -1.736 36.705 38.487 -0.076 0.000 0.959 307 N HN 0.779 nan 8.380 nan 0.000 0.544 308 A N 0.323 123.063 122.820 -0.134 0.000 2.565 308 A HA 0.091 4.414 4.320 0.005 0.000 0.237 308 A C 1.387 178.863 177.584 -0.180 0.000 1.053 308 A CA 0.601 52.583 52.037 -0.092 0.000 0.755 308 A CB 0.218 19.235 19.000 0.028 0.000 0.980 308 A HN 0.548 nan 8.150 nan 0.000 0.506 309 E N 0.890 121.052 120.200 -0.064 0.000 2.130 309 E HA -0.263 4.090 4.350 0.005 0.000 0.196 309 E C 1.451 177.996 176.600 -0.091 0.000 0.998 309 E CA 2.481 58.839 56.400 -0.070 0.000 0.806 309 E CB -0.500 29.185 29.700 -0.025 0.000 0.738 309 E HN 0.983 nan 8.360 nan 0.000 0.459 310 Y N -0.606 119.638 120.300 -0.093 0.000 2.497 310 Y HA -0.027 4.526 4.550 0.005 0.000 0.292 310 Y C 1.695 177.537 175.900 -0.095 0.000 1.137 310 Y CA 0.530 58.571 58.100 -0.098 0.000 1.285 310 Y CB -0.536 37.863 38.460 -0.101 0.000 0.991 310 Y HN -0.021 nan 8.280 nan 0.000 0.556 311 I N 0.516 120.591 120.570 -0.825 0.000 2.133 311 I HA -0.228 3.945 4.170 0.005 0.000 0.238 311 I C 2.040 177.949 176.117 -0.347 0.000 1.074 311 I CA 1.400 62.255 61.300 -0.742 0.000 1.342 311 I CB -0.345 37.126 38.000 -0.882 0.000 1.053 311 I HN 0.042 nan 8.210 nan 0.000 0.404 312 K N 0.321 120.569 120.400 -0.253 0.000 2.288 312 K HA -0.049 4.274 4.320 0.005 0.000 0.201 312 K C 1.886 178.458 176.600 -0.046 0.000 1.048 312 K CA 1.091 57.313 56.287 -0.108 0.000 0.956 312 K CB -0.502 31.943 32.500 -0.092 0.000 0.746 312 K HN 0.345 nan 8.250 nan 0.000 0.461 313 M N 0.310 119.877 119.600 -0.056 0.000 2.229 313 M HA -0.025 4.458 4.480 0.005 0.000 0.264 313 M C 0.516 176.832 176.300 0.025 0.000 1.063 313 M CA 0.705 55.994 55.300 -0.018 0.000 1.114 313 M CB 0.047 32.631 32.600 -0.026 0.000 1.387 313 M HN -0.007 nan 8.290 nan 0.000 0.420 314 A N 0.717 123.567 122.820 0.050 0.000 2.366 314 A HA 0.046 4.368 4.320 0.005 0.000 0.249 314 A C 0.503 178.183 177.584 0.160 0.000 1.084 314 A CA -0.197 51.920 52.037 0.134 0.000 0.794 314 A CB 0.069 19.173 19.000 0.173 0.000 1.034 314 A HN 0.543 nan 8.150 nan 0.000 0.491 315 D N -0.891 119.631 120.400 0.203 0.000 2.224 315 D HA -0.007 4.636 4.640 0.005 0.000 0.205 315 D C 0.114 176.552 176.300 0.230 0.000 0.965 315 D CA 1.630 55.734 54.000 0.174 0.000 0.852 315 D CB 0.116 41.001 40.800 0.140 0.000 0.947 315 D HN 0.686 nan 8.370 nan 0.000 0.494 316 H N -1.160 117.987 119.070 0.128 0.000 3.046 316 H HA 0.333 4.892 4.556 0.005 0.000 0.361 316 H C -1.571 173.872 175.328 0.193 0.000 1.235 316 H CA -0.994 55.113 56.048 0.099 0.000 1.146 316 H CB 1.166 30.949 29.762 0.034 0.000 1.859 316 H HN -0.110 nan 8.280 nan 0.000 0.548 317 Y N 0.792 120.781 120.300 -0.519 0.000 2.609 317 Y HA 0.739 5.292 4.550 0.005 0.000 0.342 317 Y C -1.970 173.660 175.900 -0.449 0.000 1.058 317 Y CA -1.246 56.655 58.100 -0.333 0.000 1.055 317 Y CB 1.014 39.374 38.460 -0.167 0.000 1.292 317 Y HN 0.372 nan 8.280 nan 0.000 0.476 318 V N 3.477 123.368 119.914 -0.038 0.000 2.482 318 V HA 0.434 4.557 4.120 0.005 0.000 0.295 318 V C -2.473 173.675 176.094 0.089 0.000 1.026 318 V CA -2.012 60.254 62.300 -0.056 0.000 0.856 318 V CB 1.603 33.433 31.823 0.011 0.000 1.001 318 V HN 0.690 nan 8.190 nan 0.000 0.424 319 P HA 0.237 nan 4.420 nan 0.000 0.268 319 P C -0.580 176.736 177.300 0.026 0.000 1.204 319 P CA 0.273 63.428 63.100 0.091 0.000 0.768 319 P CB 1.387 33.134 31.700 0.079 0.000 0.842 320 V N 0.181 120.092 119.914 -0.004 0.000 3.102 320 V HA 0.672 4.795 4.120 0.005 0.000 0.312 320 V C -2.838 173.214 176.094 -0.071 0.000 1.135 320 V CA -3.280 58.986 62.300 -0.057 0.000 1.022 320 V CB 1.220 32.966 31.823 -0.127 0.000 1.056 320 V HN 0.210 nan 8.190 nan 0.000 0.436 321 P HA 0.321 nan 4.420 nan 0.000 0.267 321 P C 0.340 177.590 177.300 -0.083 0.000 1.200 321 P CA 0.790 63.853 63.100 -0.062 0.000 0.772 321 P CB 0.486 32.154 31.700 -0.054 0.000 0.855 322 G N 0.632 109.404 108.800 -0.048 0.000 2.574 322 G HA2 0.579 4.541 3.960 0.005 0.000 0.248 322 G HA3 0.579 4.541 3.960 0.005 0.000 0.248 322 G C 0.180 175.063 174.900 -0.028 0.000 1.422 322 G CA -0.212 44.865 45.100 -0.037 0.000 1.051 322 G HN 0.831 nan 8.290 nan 0.000 0.560 323 G N -1.121 107.679 108.800 -0.001 0.000 2.725 323 G HA2 -0.018 3.945 3.960 0.005 0.000 0.220 323 G HA3 -0.018 3.945 3.960 0.005 0.000 0.220 323 G C -2.696 172.214 174.900 0.018 0.000 1.357 323 G CA -0.235 44.871 45.100 0.010 0.000 0.866 323 G HN 0.744 nan 8.290 nan 0.000 0.548 324 P HA 0.167 nan 4.420 nan 0.000 0.269 324 P C 1.021 178.342 177.300 0.035 0.000 1.217 324 P CA 0.319 63.448 63.100 0.048 0.000 0.783 324 P CB 0.086 31.811 31.700 0.042 0.000 0.898 325 N N 1.538 120.286 118.700 0.079 0.000 2.512 325 N HA -0.157 4.586 4.740 0.005 0.000 0.183 325 N C 0.991 176.515 175.510 0.024 0.000 1.073 325 N CA 0.084 53.172 53.050 0.065 0.000 0.911 325 N CB -0.559 38.073 38.487 0.242 0.000 0.964 325 N HN 0.367 nan 8.380 nan 0.000 0.447 326 N N 1.504 120.223 118.700 0.033 0.000 2.443 326 N HA -0.171 4.572 4.740 0.005 0.000 0.184 326 N C 0.556 176.055 175.510 -0.017 0.000 1.037 326 N CA 0.877 53.935 53.050 0.014 0.000 0.896 326 N CB -0.432 38.067 38.487 0.020 0.000 0.959 326 N HN 0.340 nan 8.380 nan 0.000 0.442 327 N N 0.505 119.184 118.700 -0.036 0.000 2.424 327 N HA -0.034 4.709 4.740 0.005 0.000 0.178 327 N C 0.367 175.807 175.510 -0.116 0.000 1.060 327 N CA 0.727 53.740 53.050 -0.061 0.000 0.901 327 N CB 0.120 38.576 38.487 -0.052 0.000 0.979 327 N HN 0.650 nan 8.380 nan 0.000 0.451 328 N N -0.942 117.651 118.700 -0.179 0.000 2.936 328 N HA 0.027 4.770 4.740 0.005 0.000 0.165 328 N C 1.085 176.397 175.510 -0.330 0.000 1.621 328 N CA -0.332 52.512 53.050 -0.344 0.000 1.214 328 N CB -0.463 37.658 38.487 -0.610 0.000 0.959 328 N HN -0.081 nan 8.380 nan 0.000 0.573 329 Y N 0.310 120.482 120.300 -0.213 0.000 2.333 329 Y HA 0.178 4.731 4.550 0.004 0.000 0.290 329 Y C 1.938 177.747 175.900 -0.151 0.000 1.144 329 Y CA 0.945 58.852 58.100 -0.323 0.000 1.228 329 Y CB -0.000 37.878 38.460 -0.969 0.000 0.985 329 Y HN 0.466 nan 8.280 nan 0.000 0.542 330 A N -0.539 122.308 122.820 0.046 0.000 2.423 330 A HA 0.057 4.380 4.320 0.005 0.000 0.246 330 A C 0.440 178.045 177.584 0.036 0.000 1.278 330 A CA -0.235 51.858 52.037 0.095 0.000 0.903 330 A CB -0.307 18.778 19.000 0.142 0.000 0.997 330 A HN 0.188 nan 8.150 nan 0.000 0.510 331 N N 1.031 119.731 118.700 0.000 0.000 2.521 331 N HA 0.186 4.929 4.740 0.005 0.000 0.236 331 N C 0.928 176.434 175.510 -0.006 0.000 1.067 331 N CA 0.035 53.079 53.050 -0.010 0.000 0.939 331 N CB 1.083 39.550 38.487 -0.032 0.000 1.201 331 N HN -0.020 nan 8.380 nan 0.000 0.511 332 V N 3.711 123.621 119.914 -0.006 0.000 2.343 332 V HA -0.233 3.890 4.120 0.005 0.000 0.247 332 V C 1.608 177.695 176.094 -0.013 0.000 1.051 332 V CA 1.714 64.004 62.300 -0.016 0.000 1.036 332 V CB -0.283 31.523 31.823 -0.028 0.000 0.654 332 V HN 0.574 nan 8.190 nan 0.000 0.451 333 E N 0.124 120.319 120.200 -0.009 0.000 2.077 333 E HA -0.199 4.154 4.350 0.005 0.000 0.193 333 E C 1.906 178.503 176.600 -0.004 0.000 0.989 333 E CA 1.034 57.431 56.400 -0.006 0.000 0.800 333 E CB -0.538 29.159 29.700 -0.005 0.000 0.746 333 E HN 0.484 nan 8.360 nan 0.000 0.452 334 L N 0.514 121.733 121.223 -0.007 0.000 2.046 334 L HA -0.085 4.257 4.340 0.005 0.000 0.208 334 L C 1.939 178.813 176.870 0.007 0.000 1.077 334 L CA 1.519 56.355 54.840 -0.007 0.000 0.747 334 L CB -0.318 41.727 42.059 -0.023 0.000 0.896 334 L HN 0.123 nan 8.230 nan 0.000 0.432 335 I N -1.429 119.148 120.570 0.012 0.000 2.163 335 I HA -0.296 3.877 4.170 0.005 0.000 0.243 335 I C 2.341 178.479 176.117 0.035 0.000 1.085 335 I CA 1.414 62.736 61.300 0.036 0.000 1.347 335 I CB -0.431 37.594 38.000 0.042 0.000 1.044 335 I HN 0.091 nan 8.210 nan 0.000 0.408 336 V N 0.626 120.549 119.914 0.016 0.000 2.343 336 V HA -0.296 3.827 4.120 0.005 0.000 0.247 336 V C 2.099 178.205 176.094 0.019 0.000 1.051 336 V CA 1.967 64.276 62.300 0.014 0.000 1.036 336 V CB -0.689 31.133 31.823 -0.001 0.000 0.654 336 V HN 0.401 nan 8.190 nan 0.000 0.451 337 D N 0.130 120.539 120.400 0.015 0.000 2.104 337 D HA -0.136 4.507 4.640 0.005 0.000 0.194 337 D C 2.090 178.404 176.300 0.024 0.000 0.994 337 D CA 1.463 55.472 54.000 0.015 0.000 0.830 337 D CB -0.249 40.557 40.800 0.010 0.000 0.959 337 D HN 0.395 nan 8.370 nan 0.000 0.452 338 I N 1.179 121.768 120.570 0.031 0.000 2.208 338 I HA -0.289 3.884 4.170 0.005 0.000 0.245 338 I C 2.473 178.621 176.117 0.052 0.000 1.097 338 I CA 1.192 62.520 61.300 0.045 0.000 1.363 338 I CB -0.230 37.805 38.000 0.058 0.000 1.051 338 I HN -0.069 nan 8.210 nan 0.000 0.413 339 A N 0.794 123.647 122.820 0.054 0.000 1.933 339 A HA -0.214 4.109 4.320 0.005 0.000 0.218 339 A C 2.277 179.885 177.584 0.040 0.000 1.175 339 A CA 1.658 53.730 52.037 0.057 0.000 0.628 339 A CB -0.390 18.648 19.000 0.062 0.000 0.814 339 A HN 0.361 nan 8.150 nan 0.000 0.444 340 K N -0.461 119.957 120.400 0.030 0.000 2.155 340 K HA -0.111 4.212 4.320 0.005 0.000 0.203 340 K C 2.212 178.821 176.600 0.017 0.000 1.052 340 K CA 1.421 57.720 56.287 0.020 0.000 0.948 340 K CB -0.128 32.381 32.500 0.015 0.000 0.728 340 K HN 0.678 nan 8.250 nan 0.000 0.448 341 R N 0.945 121.457 120.500 0.020 0.000 2.119 341 R HA 0.022 4.365 4.340 0.005 0.000 0.222 341 R C 1.919 178.226 176.300 0.012 0.000 1.088 341 R CA 0.783 56.892 56.100 0.015 0.000 0.984 341 R CB -0.311 30.000 30.300 0.017 0.000 0.884 341 R HN -0.028 nan 8.270 nan 0.000 0.447 342 I N 2.100 122.683 120.570 0.022 0.000 2.099 342 I HA -0.054 4.119 4.170 0.005 0.000 0.239 342 I C -0.790 175.318 176.117 -0.015 0.000 1.066 342 I CA 0.858 62.165 61.300 0.011 0.000 1.324 342 I CB -2.118 35.904 38.000 0.035 0.000 1.037 342 I HN 0.315 nan 8.210 nan 0.000 0.401 343 P HA 0.344 nan 4.420 nan 0.000 0.285 343 P C -0.614 176.689 177.300 0.006 0.000 1.269 343 P CA -0.115 62.988 63.100 0.006 0.000 0.844 343 P CB 2.251 33.953 31.700 0.003 0.000 1.094 344 V N -1.042 118.885 119.914 0.020 0.000 3.103 344 V HA 0.436 4.559 4.120 0.005 0.000 0.318 344 V C 0.697 176.803 176.094 0.019 0.000 1.114 344 V CA -0.571 61.739 62.300 0.017 0.000 1.020 344 V CB 1.569 33.416 31.823 0.041 0.000 1.085 344 V HN 0.335 nan 8.190 nan 0.000 0.446 345 Q N 1.073 120.879 119.800 0.011 0.000 2.356 345 Q HA 0.714 5.057 4.340 0.005 0.000 0.205 345 Q C 0.398 176.423 176.000 0.042 0.000 0.901 345 Q CA 1.034 56.849 55.803 0.020 0.000 0.938 345 Q CB 0.954 29.698 28.738 0.009 0.000 1.081 345 Q HN 1.211 nan 8.270 nan 0.000 0.517 346 A N -0.881 121.972 122.820 0.056 0.000 2.599 346 A HA 0.651 4.974 4.320 0.005 0.000 0.294 346 A C -1.552 176.115 177.584 0.138 0.000 1.055 346 A CA -0.647 51.446 52.037 0.093 0.000 0.683 346 A CB 1.195 20.239 19.000 0.072 0.000 1.278 346 A HN -0.067 nan 8.150 nan 0.000 0.412 347 V N 0.396 120.435 119.914 0.208 0.000 2.628 347 V HA 0.652 4.775 4.120 0.005 0.000 0.306 347 V C -0.913 175.372 176.094 0.318 0.000 1.045 347 V CA -0.291 62.174 62.300 0.275 0.000 0.905 347 V CB 1.804 33.804 31.823 0.295 0.000 0.997 347 V HN 0.969 nan 8.190 nan 0.000 0.436 348 W N 3.718 125.069 121.300 0.084 0.000 2.587 348 W HA 0.675 5.339 4.660 0.005 0.000 0.324 348 W C 0.277 176.815 176.519 0.032 0.000 1.040 348 W CA -0.257 57.075 57.345 -0.022 0.000 1.222 348 W CB 2.111 31.556 29.460 -0.025 0.000 1.381 348 W HN 0.632 nan 8.180 nan 0.000 0.483 349 A N 4.644 127.289 122.820 -0.292 0.000 2.324 349 A HA 0.511 4.834 4.320 0.005 0.000 0.220 349 A C 1.368 178.452 177.584 -0.834 0.000 1.209 349 A CA 0.831 52.711 52.037 -0.262 0.000 0.918 349 A CB -0.728 18.303 19.000 0.051 0.000 0.959 349 A HN 1.522 nan 8.150 nan 0.000 0.507 350 G N -0.091 107.576 108.800 -1.888 0.000 2.622 350 G HA2 -0.306 3.657 3.960 0.005 0.000 0.307 350 G HA3 -0.306 3.657 3.960 0.005 0.000 0.307 350 G C 0.104 174.656 174.900 -0.579 0.000 1.226 350 G CA 0.907 44.888 45.100 -1.865 0.000 0.997 350 G HN 1.560 nan 8.290 nan 0.000 0.551 351 W N -0.624 120.460 121.300 -0.359 0.000 2.736 351 W HA 0.712 5.375 4.660 0.005 0.000 0.355 351 W C 0.674 177.080 176.519 -0.189 0.000 1.102 351 W CA -0.448 56.780 57.345 -0.195 0.000 1.164 351 W CB 0.800 30.198 29.460 -0.103 0.000 1.422 351 W HN 2.390 nan 8.180 nan 0.000 0.572 352 G N 0.560 109.386 108.800 0.043 0.000 2.693 352 G HA2 -0.090 3.873 3.960 0.005 0.000 0.226 352 G HA3 -0.090 3.873 3.960 0.005 0.000 0.226 352 G C 0.178 174.982 174.900 -0.159 0.000 1.354 352 G CA 0.170 45.172 45.100 -0.164 0.000 0.873 352 G HN 1.503 nan 8.290 nan 0.000 0.562 353 H N -2.197 116.885 119.070 0.019 0.000 1.452 353 H HA -0.249 4.310 4.556 0.005 0.000 0.090 353 H C 2.273 177.617 175.328 0.027 0.000 1.010 353 H CA 2.510 58.580 56.048 0.038 0.000 1.901 353 H CB -1.586 28.206 29.762 0.050 0.000 2.257 353 H HN 1.999 nan 8.280 nan 0.000 0.961 354 A N 0.753 123.685 122.820 0.188 0.000 2.235 354 A HA 0.046 4.369 4.320 0.005 0.000 0.208 354 A C 2.202 179.811 177.584 0.042 0.000 1.172 354 A CA 1.343 53.428 52.037 0.080 0.000 0.786 354 A CB -0.660 18.369 19.000 0.049 0.000 0.804 354 A HN 0.664 nan 8.150 nan 0.000 0.479 355 S N 0.208 115.944 115.700 0.060 0.000 2.420 355 S HA -0.189 4.284 4.470 0.005 0.000 0.237 355 S C 1.049 175.700 174.600 0.085 0.000 1.023 355 S CA 1.611 59.859 58.200 0.079 0.000 0.991 355 S CB -0.303 62.902 63.200 0.009 0.000 0.792 355 S HN 0.687 nan 8.310 nan 0.000 0.488 356 E N 0.924 121.155 120.200 0.051 0.000 2.499 356 E HA 0.241 4.593 4.350 0.005 0.000 0.199 356 E C -0.436 176.179 176.600 0.025 0.000 1.016 356 E CA -0.344 56.085 56.400 0.048 0.000 0.933 356 E CB 0.170 29.899 29.700 0.048 0.000 1.050 356 E HN 0.364 nan 8.360 nan 0.000 0.462 357 N N 1.493 120.188 118.700 -0.007 0.000 2.457 357 N HA 0.118 4.860 4.740 0.005 0.000 0.250 357 N C -2.056 173.403 175.510 -0.085 0.000 0.982 357 N CA -2.322 50.716 53.050 -0.019 0.000 0.941 357 N CB 1.422 39.900 38.487 -0.016 0.000 1.120 357 N HN -0.194 nan 8.380 nan 0.000 0.505 358 P HA -0.063 nan 4.420 nan 0.000 0.220 358 P C 0.734 177.960 177.300 -0.123 0.000 1.148 358 P CA 1.204 64.218 63.100 -0.142 0.000 0.803 358 P CB 0.436 32.123 31.700 -0.021 0.000 0.782 359 K N -1.087 119.303 120.400 -0.016 0.000 2.280 359 K HA -0.109 4.214 4.320 0.005 0.000 0.202 359 K C 1.803 178.337 176.600 -0.109 0.000 1.047 359 K CA 0.579 56.860 56.287 -0.009 0.000 0.942 359 K CB -0.568 31.947 32.500 0.026 0.000 0.739 359 K HN 0.070 nan 8.250 nan 0.000 0.457 360 L N 1.608 122.705 121.223 -0.210 0.000 2.007 360 L HA -0.049 4.294 4.340 0.005 0.000 0.205 360 L C -1.339 175.271 176.870 -0.432 0.000 1.073 360 L CA 1.583 56.235 54.840 -0.314 0.000 0.744 360 L CB -0.852 40.962 42.059 -0.408 0.000 0.898 360 L HN 0.029 nan 8.230 nan 0.000 0.435 361 P HA -0.223 nan 4.420 nan 0.000 0.217 361 P C 1.402 178.557 177.300 -0.243 0.000 1.150 361 P CA 1.629 64.434 63.100 -0.492 0.000 0.832 361 P CB -0.046 31.375 31.700 -0.465 0.000 0.787 362 E N 0.105 120.176 120.200 -0.215 0.000 2.031 362 E HA -0.149 4.204 4.350 0.005 0.000 0.193 362 E C 2.201 178.768 176.600 -0.054 0.000 0.994 362 E CA 0.941 57.278 56.400 -0.105 0.000 0.800 362 E CB -0.565 29.123 29.700 -0.020 0.000 0.752 362 E HN 0.138 nan 8.360 nan 0.000 0.447 363 L N 0.620 121.808 121.223 -0.059 0.000 2.093 363 L HA -0.164 4.179 4.340 0.005 0.000 0.208 363 L C 2.598 179.445 176.870 -0.037 0.000 1.085 363 L CA 0.621 55.441 54.840 -0.035 0.000 0.755 363 L CB -0.197 41.843 42.059 -0.033 0.000 0.904 363 L HN 0.279 nan 8.230 nan 0.000 0.435 364 L N -1.239 119.945 121.223 -0.065 0.000 2.017 364 L HA -0.322 4.021 4.340 0.005 0.000 0.208 364 L C 2.857 179.720 176.870 -0.012 0.000 1.073 364 L CA 1.361 56.182 54.840 -0.031 0.000 0.745 364 L CB -0.663 41.378 42.059 -0.031 0.000 0.894 364 L HN 0.465 nan 8.230 nan 0.000 0.432 365 C N 0.362 119.646 119.300 -0.027 0.000 2.429 365 C HA -0.207 4.255 4.460 0.005 0.000 0.277 365 C C 2.933 177.922 174.990 -0.002 0.000 1.262 365 C CA 1.199 60.209 59.018 -0.012 0.000 1.733 365 C CB -0.609 27.113 27.740 -0.030 0.000 2.010 365 C HN 0.444 nan 8.230 nan 0.000 0.483 366 K N 0.177 120.576 120.400 -0.002 0.000 2.160 366 K HA -0.130 4.193 4.320 0.005 0.000 0.206 366 K C 1.294 177.899 176.600 0.008 0.000 1.047 366 K CA 1.698 57.990 56.287 0.008 0.000 0.930 366 K CB -0.174 32.332 32.500 0.010 0.000 0.720 366 K HN 0.567 nan 8.250 nan 0.000 0.450 367 N N -0.804 117.899 118.700 0.006 0.000 2.235 367 N HA 0.053 4.796 4.740 0.005 0.000 0.209 367 N C 0.228 175.746 175.510 0.013 0.000 1.122 367 N CA 0.832 53.888 53.050 0.009 0.000 0.845 367 N CB 1.405 39.898 38.487 0.009 0.000 1.004 367 N HN 0.407 nan 8.380 nan 0.000 0.499 368 G N 0.387 109.196 108.800 0.014 0.000 2.143 368 G HA2 -0.249 3.714 3.960 0.005 0.000 0.249 368 G HA3 -0.249 3.714 3.960 0.005 0.000 0.249 368 G C -0.101 174.813 174.900 0.023 0.000 0.981 368 G CA 0.120 45.230 45.100 0.017 0.000 0.665 368 G HN 0.171 nan 8.290 nan 0.000 0.528 369 V N 0.785 120.715 119.914 0.028 0.000 2.435 369 V HA 0.801 4.924 4.120 0.005 0.000 0.290 369 V C 0.883 177.013 176.094 0.060 0.000 1.030 369 V CA -0.422 61.904 62.300 0.043 0.000 0.881 369 V CB 1.510 33.362 31.823 0.049 0.000 0.983 369 V HN 1.044 nan 8.190 nan 0.000 0.445 370 A N 4.364 127.227 122.820 0.072 0.000 2.386 370 A HA 0.657 4.980 4.320 0.005 0.000 0.248 370 A C -0.840 176.851 177.584 0.178 0.000 1.082 370 A CA 0.012 52.105 52.037 0.092 0.000 0.789 370 A CB 0.239 19.277 19.000 0.063 0.000 1.025 370 A HN 0.746 nan 8.150 nan 0.000 0.490 371 F N 1.738 121.675 119.950 -0.021 0.000 2.507 371 F HA 0.473 5.002 4.527 0.004 0.000 0.325 371 F C -0.329 175.459 175.800 -0.020 0.000 1.116 371 F CA -1.306 56.680 58.000 -0.022 0.000 0.930 371 F CB 1.442 40.404 39.000 -0.064 0.000 1.146 371 F HN 0.375 nan 8.300 nan 0.000 0.447 372 L N 7.042 127.951 121.223 -0.524 0.000 2.399 372 L HA 0.512 4.854 4.340 0.005 0.000 0.257 372 L C 0.389 176.742 176.870 -0.862 0.000 1.236 372 L CA -0.044 54.532 54.840 -0.440 0.000 1.144 372 L CB -1.225 40.808 42.059 -0.043 0.000 1.379 372 L HN 0.858 nan 8.230 nan 0.000 0.414 373 G N 2.508 110.842 108.800 -0.777 0.000 2.322 373 G HA2 0.302 4.264 3.960 0.005 0.000 0.295 373 G HA3 0.302 4.264 3.960 0.005 0.000 0.295 373 G C -3.277 171.461 174.900 -0.270 0.000 1.369 373 G CA -0.628 44.071 45.100 -0.668 0.000 0.821 373 G HN 0.035 nan 8.290 nan 0.000 0.536 374 P HA 0.323 nan 4.420 nan 0.000 0.274 374 P C -2.563 174.658 177.300 -0.132 0.000 1.231 374 P CA -1.097 61.760 63.100 -0.406 0.000 0.790 374 P CB 0.816 32.075 31.700 -0.735 0.000 0.951 375 P HA 0.006 nan 4.420 nan 0.000 0.274 375 P C 1.090 178.182 177.300 -0.346 0.000 1.237 375 P CA -0.055 62.926 63.100 -0.198 0.000 0.793 375 P CB 0.303 31.894 31.700 -0.182 0.000 0.977 376 S N 0.982 116.388 115.700 -0.490 0.000 2.387 376 S HA -0.228 4.245 4.470 0.005 0.000 0.230 376 S C 1.501 175.248 174.600 -1.422 0.000 1.035 376 S CA 1.268 58.905 58.200 -0.938 0.000 1.014 376 S CB -1.041 61.573 63.200 -0.976 0.000 0.836 376 S HN 0.607 nan 8.310 nan 0.000 0.466 377 E N 2.858 122.510 120.200 -0.914 0.000 2.106 377 E HA -0.032 4.321 4.350 0.005 0.000 0.192 377 E C 2.252 178.750 176.600 -0.170 0.000 0.984 377 E CA 1.130 57.255 56.400 -0.459 0.000 0.806 377 E CB -1.019 28.632 29.700 -0.082 0.000 0.750 377 E HN 0.613 nan 8.360 nan 0.000 0.458 378 A N 2.608 125.316 122.820 -0.187 0.000 1.834 378 A HA -0.129 4.194 4.320 0.005 0.000 0.216 378 A C 2.452 180.022 177.584 -0.023 0.000 1.203 378 A CA 2.039 54.040 52.037 -0.060 0.000 0.621 378 A CB -0.827 18.122 19.000 -0.085 0.000 0.841 378 A HN 0.206 nan 8.150 nan 0.000 0.446 379 M N -1.172 118.357 119.600 -0.118 0.000 2.617 379 M HA -0.133 4.350 4.480 0.005 0.000 0.258 379 M C 0.252 176.560 176.300 0.013 0.000 1.067 379 M CA 0.466 55.736 55.300 -0.050 0.000 1.057 379 M CB -0.349 32.178 32.600 -0.122 0.000 1.397 379 M HN 0.498 nan 8.290 nan 0.000 0.499 385 K N -0.259 120.111 120.400 -0.050 0.000 2.148 385 K HA 0.092 4.414 4.320 0.005 0.000 0.204 385 K C 1.810 178.136 176.600 -0.456 0.000 1.050 385 K CA 1.126 57.261 56.287 -0.255 0.000 0.942 385 K CB -0.154 32.148 32.500 -0.331 0.000 0.724 385 K HN 0.466 nan 8.250 nan 0.000 0.446 386 I N 0.427 120.762 120.570 -0.393 0.000 2.233 386 I HA -0.211 3.962 4.170 0.005 0.000 0.243 386 I C 2.426 178.454 176.117 -0.147 0.000 1.093 386 I CA 1.112 62.172 61.300 -0.400 0.000 1.380 386 I CB -0.320 37.378 38.000 -0.503 0.000 1.067 386 I HN 0.185 nan 8.210 nan 0.000 0.413 387 A N 0.848 123.685 122.820 0.030 0.000 1.898 387 A HA -0.201 4.122 4.320 0.005 0.000 0.216 387 A C 2.512 180.117 177.584 0.036 0.000 1.181 387 A CA 2.105 54.219 52.037 0.128 0.000 0.620 387 A CB -0.873 18.265 19.000 0.230 0.000 0.819 387 A HN 0.511 nan 8.150 nan 0.000 0.442 388 S N -0.837 114.871 115.700 0.013 0.000 2.383 388 S HA -0.137 4.336 4.470 0.005 0.000 0.227 388 S C 1.813 176.402 174.600 -0.018 0.000 1.026 388 S CA 1.878 60.088 58.200 0.016 0.000 0.981 388 S CB -1.135 62.131 63.200 0.110 0.000 0.818 388 S HN 0.475 nan 8.310 nan 0.000 0.472 389 T N 2.200 116.712 114.554 -0.069 0.000 2.821 389 T HA 0.025 4.378 4.350 0.005 0.000 0.267 389 T C 1.882 176.574 174.700 -0.013 0.000 1.046 389 T CA 1.257 63.277 62.100 -0.133 0.000 1.139 389 T CB -0.548 67.905 68.868 -0.691 0.000 0.871 389 T HN 0.278 nan 8.240 nan 0.000 0.454 390 V N 1.264 121.224 119.914 0.077 0.000 2.407 390 V HA -0.141 3.982 4.120 0.005 0.000 0.248 390 V C 2.641 178.741 176.094 0.010 0.000 1.055 390 V CA 1.247 63.627 62.300 0.133 0.000 1.049 390 V CB -0.612 31.296 31.823 0.141 0.000 0.662 390 V HN 0.316 nan 8.190 nan 0.000 0.455 391 V N 0.190 120.066 119.914 -0.064 0.000 2.358 391 V HA -0.245 3.878 4.120 0.005 0.000 0.246 391 V C 2.711 178.679 176.094 -0.210 0.000 1.047 391 V CA 1.911 64.118 62.300 -0.155 0.000 1.035 391 V CB -1.116 30.593 31.823 -0.189 0.000 0.658 391 V HN 0.561 nan 8.190 nan 0.000 0.452 392 A N -0.569 122.073 122.820 -0.297 0.000 1.892 392 A HA -0.350 3.973 4.320 0.005 0.000 0.218 392 A C 2.163 179.649 177.584 -0.164 0.000 1.188 392 A CA 2.350 54.152 52.037 -0.391 0.000 0.631 392 A CB -0.582 17.986 19.000 -0.719 0.000 0.822 392 A HN 0.641 nan 8.150 nan 0.000 0.447 393 Q N -1.191 118.577 119.800 -0.053 0.000 2.124 393 Q HA -0.116 4.226 4.340 0.005 0.000 0.202 393 Q C 2.135 178.145 176.000 0.016 0.000 0.977 393 Q CA 1.783 57.602 55.803 0.026 0.000 0.850 393 Q CB -0.410 28.392 28.738 0.108 0.000 0.901 393 Q HN 0.673 nan 8.270 nan 0.000 0.429 394 T N 1.146 115.697 114.554 -0.005 0.000 2.803 394 T HA -0.092 4.260 4.350 0.005 0.000 0.269 394 T C 1.285 175.995 174.700 0.017 0.000 1.052 394 T CA 0.902 63.008 62.100 0.010 0.000 1.136 394 T CB -0.008 68.843 68.868 -0.028 0.000 0.864 394 T HN 0.205 nan 8.240 nan 0.000 0.467 395 L N 0.694 121.896 121.223 -0.034 0.000 2.791 395 L HA 0.240 4.583 4.340 0.005 0.000 0.239 395 L C 0.277 177.147 176.870 0.001 0.000 1.203 395 L CA -0.137 54.694 54.840 -0.016 0.000 1.002 395 L CB -0.291 41.719 42.059 -0.081 0.000 1.295 395 L HN 0.140 nan 8.230 nan 0.000 0.504 396 Q N -1.216 118.597 119.800 0.020 0.000 2.461 396 Q HA -0.169 4.173 4.340 0.005 0.000 0.273 396 Q C -0.347 175.683 176.000 0.050 0.000 1.163 396 Q CA 0.557 56.387 55.803 0.046 0.000 0.929 396 Q CB -2.091 26.691 28.738 0.072 0.000 1.334 396 Q HN 0.275 nan 8.270 nan 0.000 0.499 397 V N 1.567 121.486 119.914 0.010 0.000 2.465 397 V HA 0.398 4.520 4.120 0.005 0.000 0.279 397 V C -1.488 174.627 176.094 0.036 0.000 1.045 397 V CA -1.511 60.815 62.300 0.044 0.000 0.938 397 V CB 0.976 32.782 31.823 -0.028 0.000 0.986 397 V HN 0.103 nan 8.190 nan 0.000 0.467 398 P HA 0.229 nan 4.420 nan 0.000 0.271 398 P C -0.379 176.985 177.300 0.106 0.000 1.216 398 P CA 0.133 63.180 63.100 -0.089 0.000 0.776 398 P CB 0.727 32.123 31.700 -0.506 0.000 0.881 399 T N -0.177 114.508 114.554 0.218 0.000 2.906 399 T HA 0.533 4.886 4.350 0.005 0.000 0.295 399 T C 0.198 175.067 174.700 0.282 0.000 1.075 399 T CA -1.033 61.227 62.100 0.266 0.000 1.005 399 T CB 0.698 69.670 68.868 0.174 0.000 1.136 399 T HN 0.136 nan 8.240 nan 0.000 0.498 400 L N 2.452 123.716 121.223 0.068 0.000 2.483 400 L HA 0.301 4.644 4.340 0.005 0.000 0.275 400 L C -1.777 175.166 176.870 0.121 0.000 1.220 400 L CA -1.831 52.930 54.840 -0.132 0.000 0.833 400 L CB 0.100 42.055 42.059 -0.174 0.000 1.102 400 L HN 0.515 nan 8.230 nan 0.000 0.490 401 P HA -0.058 nan 4.420 nan 0.000 0.261 401 P C -1.081 176.376 177.300 0.261 0.000 1.183 401 P CA 0.297 63.481 63.100 0.140 0.000 0.761 401 P CB 0.183 31.897 31.700 0.023 0.000 0.785 402 W N 1.312 122.600 121.300 -0.020 0.000 2.961 402 W HA 0.252 4.914 4.660 0.004 0.000 0.368 402 W C 0.335 176.861 176.519 0.013 0.000 1.213 402 W CA -0.715 56.641 57.345 0.018 0.000 1.173 402 W CB -0.018 29.471 29.460 0.049 0.000 1.487 402 W HN 0.302 nan 8.180 nan 0.000 0.585 403 S N -0.307 115.371 115.700 -0.037 0.000 2.507 403 S HA 0.078 4.551 4.470 0.005 0.000 0.235 403 S C 1.298 175.440 174.600 -0.763 0.000 0.988 403 S CA 1.275 59.316 58.200 -0.265 0.000 0.944 403 S CB -0.533 62.666 63.200 -0.001 0.000 0.762 403 S HN 0.892 nan 8.310 nan 0.000 0.526 404 G N 0.515 108.134 108.800 -1.969 0.000 3.453 404 G HA2 0.329 4.291 3.960 0.005 0.000 0.263 404 G HA3 0.329 4.291 3.960 0.005 0.000 0.263 404 G C -0.016 173.991 174.900 -1.489 0.000 1.060 404 G CA -0.491 43.322 45.100 -2.144 0.000 0.793 404 G HN 0.398 nan 8.290 nan 0.000 0.532 405 S N 0.097 115.065 115.700 -1.221 0.000 2.558 405 S HA 0.383 4.856 4.470 0.005 0.000 0.293 405 S C 1.610 176.085 174.600 -0.208 0.000 1.292 405 S CA 1.152 59.124 58.200 -0.379 0.000 1.063 405 S CB 0.727 63.822 63.200 -0.174 0.000 0.831 405 S HN 1.283 nan 8.310 nan 0.000 0.499 406 G N 2.063 110.835 108.800 -0.047 0.000 2.225 406 G HA2 -0.230 3.733 3.960 0.005 0.000 0.254 406 G HA3 -0.230 3.733 3.960 0.005 0.000 0.254 406 G C 0.085 174.968 174.900 -0.028 0.000 0.988 406 G CA -0.152 44.929 45.100 -0.032 0.000 0.625 406 G HN 0.605 nan 8.290 nan 0.000 0.527 407 L N 2.223 123.415 121.223 -0.052 0.000 2.455 407 L HA 0.505 4.848 4.340 0.005 0.000 0.272 407 L C 1.172 178.065 176.870 0.037 0.000 1.174 407 L CA 0.869 55.697 54.840 -0.020 0.000 0.869 407 L CB 0.700 42.731 42.059 -0.046 0.000 1.130 407 L HN 0.515 nan 8.230 nan 0.000 0.474 408 T N 0.148 114.723 114.554 0.036 0.000 2.838 408 T HA 0.746 5.099 4.350 0.005 0.000 0.292 408 T C -0.538 174.196 174.700 0.056 0.000 1.113 408 T CA -0.767 61.363 62.100 0.050 0.000 1.008 408 T CB 2.099 70.999 68.868 0.053 0.000 1.259 408 T HN 0.189 nan 8.240 nan 0.000 0.520 409 V N 0.339 120.295 119.914 0.069 0.000 3.074 409 V HA 0.421 4.544 4.120 0.005 0.000 0.314 409 V C -0.388 175.793 176.094 0.144 0.000 1.117 409 V CA -1.248 61.106 62.300 0.090 0.000 1.014 409 V CB 1.961 33.826 31.823 0.070 0.000 1.057 409 V HN 1.058 nan 8.190 nan 0.000 0.438 410 E N 3.114 123.409 120.200 0.157 0.000 2.603 410 E HA -0.048 4.305 4.350 0.005 0.000 0.242 410 E C -0.838 175.981 176.600 0.366 0.000 1.083 410 E CA 0.710 57.226 56.400 0.192 0.000 0.950 410 E CB 0.297 30.088 29.700 0.150 0.000 0.952 410 E HN 0.534 nan 8.360 nan 0.000 0.498 411 W N 3.771 125.082 121.300 0.019 0.000 2.642 411 W HA 0.154 4.817 4.660 0.005 0.000 0.304 411 W C -1.010 175.518 176.519 0.015 0.000 1.023 411 W CA -0.542 56.813 57.345 0.018 0.000 1.290 411 W CB 1.475 30.945 29.460 0.016 0.000 1.190 411 W HN 0.323 nan 8.180 nan 0.000 0.374 412 T N 1.610 115.938 114.554 -0.376 0.000 3.948 412 T HA 0.027 4.379 4.350 0.005 0.000 0.303 412 T C 0.556 174.930 174.700 -0.542 0.000 0.942 412 T CA -0.241 61.597 62.100 -0.437 0.000 1.028 412 T CB 0.271 69.029 68.868 -0.183 0.000 1.154 412 T HN 0.399 nan 8.240 nan 0.000 0.471 413 E N 1.424 121.061 120.200 -0.938 0.000 2.479 413 E HA 0.102 4.455 4.350 0.005 0.000 0.193 413 E C -0.245 175.957 176.600 -0.664 0.000 1.049 413 E CA -0.231 55.761 56.400 -0.680 0.000 0.870 413 E CB 0.217 29.547 29.700 -0.616 0.000 0.944 413 E HN 0.395 nan 8.360 nan 0.000 0.492 414 D N 1.844 121.748 120.400 -0.827 0.000 10.448 414 D HA -0.131 4.512 4.640 0.005 0.000 0.360 414 D C -0.328 175.865 176.300 -0.179 0.000 3.024 414 D CA 1.447 55.220 54.000 -0.378 0.000 2.424 414 D CB -0.145 40.511 40.800 -0.240 0.000 1.149 414 D HN 0.255 nan 8.370 nan 0.000 1.024 415 D N 0.367 120.733 120.400 -0.057 0.000 2.519 415 D HA 0.111 4.754 4.640 0.005 0.000 0.238 415 D C 1.194 177.501 176.300 0.012 0.000 1.192 415 D CA -0.154 53.861 54.000 0.026 0.000 0.835 415 D CB -0.303 40.525 40.800 0.047 0.000 0.975 415 D HN 0.253 nan 8.370 nan 0.000 0.490 422 I N 1.074 121.474 120.570 -0.282 0.000 2.993 422 I HA 0.109 4.281 4.170 0.005 0.000 0.286 422 I C -0.322 175.697 176.117 -0.164 0.000 1.215 422 I CA 1.035 61.964 61.300 -0.619 0.000 1.393 422 I CB 0.895 38.225 38.000 -1.117 0.000 1.371 422 I HN 0.513 nan 8.210 nan 0.000 0.602 423 S N 4.275 119.928 115.700 -0.078 0.000 2.543 423 S HA 0.452 4.925 4.470 0.005 0.000 0.271 423 S C -1.173 173.440 174.600 0.022 0.000 1.148 423 S CA -0.599 57.605 58.200 0.007 0.000 0.914 423 S CB 1.618 64.854 63.200 0.060 0.000 1.096 423 S HN 0.380 nan 8.310 nan 0.000 0.471 424 V N 5.768 125.706 119.914 0.039 0.000 2.364 424 V HA 0.402 4.525 4.120 0.005 0.000 0.272 424 V C -2.092 174.053 176.094 0.084 0.000 1.036 424 V CA -1.578 60.768 62.300 0.076 0.000 0.880 424 V CB 0.972 32.873 31.823 0.129 0.000 0.991 424 V HN 0.694 nan 8.190 nan 0.000 0.460 425 P HA 0.217 nan 4.420 nan 0.000 0.271 425 P C 0.819 178.171 177.300 0.086 0.000 1.216 425 P CA -0.293 62.848 63.100 0.068 0.000 0.776 425 P CB 0.719 32.458 31.700 0.065 0.000 0.881 426 E N 0.921 121.145 120.200 0.039 0.000 2.147 426 E HA -0.243 4.110 4.350 0.005 0.000 0.199 426 E C 0.796 177.456 176.600 0.101 0.000 1.005 426 E CA 1.459 57.876 56.400 0.029 0.000 0.810 426 E CB -0.212 29.475 29.700 -0.021 0.000 0.736 426 E HN 0.518 nan 8.360 nan 0.000 0.460 427 D N 0.015 120.462 120.400 0.079 0.000 2.224 427 D HA -0.077 4.566 4.640 0.005 0.000 0.205 427 D C 1.931 178.283 176.300 0.087 0.000 0.965 427 D CA 0.586 54.631 54.000 0.075 0.000 0.852 427 D CB 0.026 40.855 40.800 0.050 0.000 0.947 427 D HN 0.069 nan 8.370 nan 0.000 0.494 428 V N 0.163 120.139 119.914 0.104 0.000 2.599 428 V HA -0.161 3.961 4.120 0.005 0.000 0.245 428 V C 2.049 178.213 176.094 0.115 0.000 1.046 428 V CA 0.584 62.935 62.300 0.086 0.000 1.065 428 V CB -0.572 31.299 31.823 0.079 0.000 0.703 428 V HN 0.109 nan 8.190 nan 0.000 0.464 429 Y N 1.754 122.079 120.300 0.042 0.000 2.139 429 Y HA -0.332 4.222 4.550 0.007 0.000 0.282 429 Y C 2.377 178.315 175.900 0.064 0.000 1.179 429 Y CA 2.279 60.417 58.100 0.064 0.000 1.161 429 Y CB -0.125 38.368 38.460 0.056 0.000 0.970 429 Y HN 0.334 nan 8.280 nan 0.000 0.511 430 D N -0.074 120.482 120.400 0.261 0.000 2.144 430 D HA -0.152 4.490 4.640 0.005 0.000 0.200 430 D C 1.852 178.184 176.300 0.054 0.000 0.978 430 D CA 1.342 55.447 54.000 0.175 0.000 0.833 430 D CB -0.250 40.638 40.800 0.146 0.000 0.961 430 D HN 0.439 nan 8.370 nan 0.000 0.470 431 K N 0.360 120.767 120.400 0.012 0.000 2.360 431 K HA -0.028 4.295 4.320 0.005 0.000 0.201 431 K C 1.886 178.403 176.600 -0.138 0.000 1.046 431 K CA 0.818 57.074 56.287 -0.051 0.000 0.945 431 K CB -0.053 32.412 32.500 -0.058 0.000 0.750 431 K HN 0.090 nan 8.250 nan 0.000 0.464 432 G N 0.406 109.105 108.800 -0.168 0.000 2.813 432 G HA2 -0.056 3.907 3.960 0.005 0.000 0.209 432 G HA3 -0.056 3.907 3.960 0.005 0.000 0.209 432 G C 0.275 175.123 174.900 -0.086 0.000 1.150 432 G CA -0.168 44.753 45.100 -0.298 0.000 0.785 432 G HN 0.186 nan 8.290 nan 0.000 0.535 433 C N 0.611 119.910 119.300 -0.002 0.000 2.366 433 C HA 0.621 5.083 4.460 0.005 0.000 0.345 433 C C 0.423 175.490 174.990 0.129 0.000 1.209 433 C CA -1.121 57.969 59.018 0.120 0.000 2.050 433 C CB 1.086 28.912 27.740 0.144 0.000 2.359 433 C HN 0.290 nan 8.230 nan 0.000 0.527 434 V N 2.141 122.181 119.914 0.210 0.000 2.370 434 V HA 0.461 4.584 4.120 0.005 0.000 0.283 434 V C 0.409 176.685 176.094 0.303 0.000 1.023 434 V CA -0.302 62.131 62.300 0.222 0.000 0.857 434 V CB 0.943 32.936 31.823 0.282 0.000 0.985 434 V HN 0.886 nan 8.190 nan 0.000 0.443 435 K N 2.529 123.055 120.400 0.211 0.000 2.099 435 K HA 0.181 4.504 4.320 0.005 0.000 0.203 435 K C 0.064 176.822 176.600 0.265 0.000 1.047 435 K CA 0.835 57.253 56.287 0.218 0.000 0.963 435 K CB 0.293 32.871 32.500 0.131 0.000 0.759 435 K HN 0.826 nan 8.250 nan 0.000 0.451 436 D N -0.332 120.148 120.400 0.134 0.000 2.268 436 D HA 0.094 4.736 4.640 0.005 0.000 0.249 436 D C 1.153 177.311 176.300 -0.236 0.000 1.008 436 D CA -0.324 53.706 54.000 0.049 0.000 0.939 436 D CB 2.209 43.016 40.800 0.012 0.000 1.170 436 D HN -0.356 nan 8.370 nan 0.000 0.468 437 V N 1.161 120.910 119.914 -0.275 0.000 2.392 437 V HA -0.234 3.889 4.120 0.005 0.000 0.249 437 V C 1.332 177.303 176.094 -0.205 0.000 1.059 437 V CA 1.725 63.759 62.300 -0.443 0.000 1.051 437 V CB -0.357 31.404 31.823 -0.104 0.000 0.658 437 V HN 0.582 nan 8.190 nan 0.000 0.455 438 D N 0.169 120.501 120.400 -0.114 0.000 2.084 438 D HA -0.166 4.476 4.640 0.005 0.000 0.196 438 D C 2.257 178.496 176.300 -0.102 0.000 0.985 438 D CA 1.714 55.667 54.000 -0.079 0.000 0.826 438 D CB -0.223 40.553 40.800 -0.041 0.000 0.978 438 D HN 0.791 nan 8.370 nan 0.000 0.456 439 E N 0.255 120.401 120.200 -0.090 0.000 2.216 439 E HA -0.025 4.327 4.350 0.005 0.000 0.192 439 E C 2.160 178.691 176.600 -0.116 0.000 0.988 439 E CA 1.015 57.366 56.400 -0.081 0.000 0.834 439 E CB -0.555 29.123 29.700 -0.036 0.000 0.772 439 E HN 0.150 nan 8.360 nan 0.000 0.479 440 G N 2.339 111.044 108.800 -0.159 0.000 2.553 440 G HA2 -0.301 3.662 3.960 0.005 0.000 0.218 440 G HA3 -0.301 3.662 3.960 0.005 0.000 0.218 440 G C 1.614 176.258 174.900 -0.427 0.000 1.195 440 G CA 1.265 46.270 45.100 -0.158 0.000 0.779 440 G HN 0.224 nan 8.290 nan 0.000 0.577 441 L N 0.104 121.042 121.223 -0.476 0.000 2.131 441 L HA -0.045 4.298 4.340 0.005 0.000 0.210 441 L C 2.994 179.669 176.870 -0.325 0.000 1.092 441 L CA 0.994 55.500 54.840 -0.555 0.000 0.759 441 L CB -0.215 41.679 42.059 -0.275 0.000 0.903 441 L HN 0.217 nan 8.230 nan 0.000 0.435 442 E N -0.052 120.017 120.200 -0.217 0.000 2.072 442 E HA -0.181 4.171 4.350 0.005 0.000 0.191 442 E C 2.310 178.807 176.600 -0.171 0.000 0.985 442 E CA 1.300 57.608 56.400 -0.154 0.000 0.801 442 E CB -0.124 29.511 29.700 -0.108 0.000 0.750 442 E HN 0.483 nan 8.360 nan 0.000 0.452 443 A N 1.551 124.262 122.820 -0.183 0.000 1.933 443 A HA -0.071 4.251 4.320 0.005 0.000 0.218 443 A C 2.387 179.836 177.584 -0.226 0.000 1.175 443 A CA 1.830 53.767 52.037 -0.167 0.000 0.628 443 A CB -0.461 18.469 19.000 -0.117 0.000 0.814 443 A HN 0.257 nan 8.150 nan 0.000 0.444 444 A N -0.714 121.901 122.820 -0.342 0.000 2.015 444 A HA -0.091 4.232 4.320 0.005 0.000 0.219 444 A C 1.912 179.212 177.584 -0.474 0.000 1.163 444 A CA 1.386 53.120 52.037 -0.505 0.000 0.646 444 A CB -0.308 18.237 19.000 -0.758 0.000 0.806 444 A HN 0.529 nan 8.150 nan 0.000 0.448 445 E N -0.368 119.678 120.200 -0.257 0.000 2.216 445 E HA -0.070 4.283 4.350 0.005 0.000 0.192 445 E C 2.130 178.656 176.600 -0.123 0.000 0.988 445 E CA 0.315 56.639 56.400 -0.126 0.000 0.834 445 E CB -0.129 29.533 29.700 -0.063 0.000 0.772 445 E HN 0.555 nan 8.360 nan 0.000 0.479 446 R N 0.226 120.642 120.500 -0.141 0.000 2.090 446 R HA 0.010 4.353 4.340 0.005 0.000 0.228 446 R C 2.365 178.589 176.300 -0.126 0.000 1.110 446 R CA 0.748 56.779 56.100 -0.115 0.000 0.973 446 R CB -0.068 30.165 30.300 -0.113 0.000 0.869 446 R HN 0.154 nan 8.270 nan 0.000 0.440 447 I N -0.310 120.153 120.570 -0.178 0.000 2.333 447 I HA 0.005 4.178 4.170 0.005 0.000 0.246 447 I C 0.987 176.997 176.117 -0.179 0.000 1.106 447 I CA 0.771 61.974 61.300 -0.163 0.000 1.411 447 I CB -0.138 37.759 38.000 -0.172 0.000 1.082 447 I HN 0.293 nan 8.210 nan 0.000 0.420 448 G N 0.432 109.060 108.800 -0.286 0.000 2.663 448 G HA2 -0.161 3.801 3.960 0.005 0.000 0.686 448 G HA3 -0.161 3.801 3.960 0.005 0.000 0.686 448 G C -0.804 173.876 174.900 -0.366 0.000 1.246 448 G CA -0.940 44.025 45.100 -0.226 0.000 0.795 448 G HN 0.015 nan 8.290 nan 0.000 0.627 449 F N 1.357 121.306 119.950 -0.002 0.000 2.507 449 F HA 0.706 5.207 4.527 -0.044 0.000 0.327 449 F C -1.164 174.641 175.800 0.008 0.000 1.068 449 F CA -1.563 56.446 58.000 0.013 0.000 0.965 449 F CB 1.847 40.857 39.000 0.017 0.000 1.192 449 F HN 0.474 nan 8.300 nan 0.000 0.476 450 P HA 0.519 nan 4.420 nan 0.000 0.276 450 P C -1.484 175.893 177.300 0.128 0.000 1.244 450 P CA -0.438 62.817 63.100 0.258 0.000 0.801 450 P CB 1.089 32.888 31.700 0.165 0.000 1.006 451 L N -1.652 119.663 121.223 0.153 0.000 2.409 451 L HA 0.668 5.011 4.340 0.005 0.000 0.255 451 L C -0.544 176.397 176.870 0.120 0.000 1.027 451 L CA -1.055 53.829 54.840 0.074 0.000 0.834 451 L CB 0.968 43.008 42.059 -0.032 0.000 1.426 451 L HN 0.046 nan 8.230 nan 0.000 0.411 452 M N 2.214 121.864 119.600 0.083 0.000 2.277 452 M HA 0.513 4.996 4.480 0.005 0.000 0.350 452 M C -0.563 175.754 176.300 0.028 0.000 1.180 452 M CA -0.285 55.043 55.300 0.047 0.000 1.103 452 M CB 1.179 33.785 32.600 0.009 0.000 1.577 452 M HN 0.573 nan 8.290 nan 0.000 0.459 453 I N 2.793 123.355 120.570 -0.012 0.000 2.321 453 I HA 0.320 4.493 4.170 0.005 0.000 0.291 453 I C -0.021 175.948 176.117 -0.247 0.000 0.998 453 I CA -0.578 60.676 61.300 -0.077 0.000 1.227 453 I CB 1.030 38.988 38.000 -0.070 0.000 1.368 453 I HN 0.496 nan 8.210 nan 0.000 0.466 454 K N 5.853 125.966 120.400 -0.478 0.000 2.507 454 K HA 0.658 4.981 4.320 0.005 0.000 0.252 454 K C -0.899 175.381 176.600 -0.533 0.000 0.943 454 K CA -0.409 55.520 56.287 -0.597 0.000 0.808 454 K CB 1.824 33.781 32.500 -0.906 0.000 1.142 454 K HN 0.616 nan 8.250 nan 0.000 0.426 455 A N 3.004 125.663 122.820 -0.268 0.000 2.444 455 A HA 0.227 4.549 4.320 0.005 0.000 0.273 455 A C 1.052 178.634 177.584 -0.002 0.000 1.136 455 A CA 0.398 52.362 52.037 -0.122 0.000 0.799 455 A CB -0.123 18.819 19.000 -0.096 0.000 1.081 455 A HN 0.976 nan 8.150 nan 0.000 0.509 456 S N 2.070 117.861 115.700 0.152 0.000 2.442 456 S HA -0.148 4.325 4.470 0.005 0.000 0.236 456 S C 0.677 175.378 174.600 0.168 0.000 1.007 456 S CA 1.558 59.932 58.200 0.290 0.000 0.965 456 S CB -0.298 63.122 63.200 0.366 0.000 0.773 456 S HN 0.773 nan 8.310 nan 0.000 0.504 457 E N 1.784 122.048 120.200 0.107 0.000 2.303 457 E HA 0.343 4.696 4.350 0.005 0.000 0.211 457 E C 0.716 177.341 176.600 0.042 0.000 1.223 457 E CA -0.286 56.157 56.400 0.072 0.000 1.344 457 E CB 0.053 29.785 29.700 0.054 0.000 1.299 457 E HN 0.629 nan 8.360 nan 0.000 0.441 464 I N 0.705 121.215 120.570 -0.100 0.000 2.656 464 I HA 0.746 4.919 4.170 0.005 0.000 0.292 464 I C -1.365 174.701 176.117 -0.085 0.000 1.144 464 I CA -1.107 60.127 61.300 -0.110 0.000 1.038 464 I CB 1.831 39.779 38.000 -0.087 0.000 1.244 464 I HN 0.151 nan 8.210 nan 0.000 0.420 465 R N 5.509 125.956 120.500 -0.088 0.000 2.750 465 R HA 0.443 4.785 4.340 0.005 0.000 0.281 465 R C -1.214 175.077 176.300 -0.015 0.000 0.972 465 R CA -0.959 55.109 56.100 -0.054 0.000 0.912 465 R CB 2.165 32.422 30.300 -0.072 0.000 1.187 465 R HN 0.576 nan 8.270 nan 0.000 0.464 466 K N 1.202 121.610 120.400 0.013 0.000 2.211 466 K HA 0.570 4.892 4.320 0.005 0.000 0.275 466 K C -1.092 175.564 176.600 0.093 0.000 1.024 466 K CA -0.312 56.008 56.287 0.055 0.000 0.887 466 K CB 1.270 33.797 32.500 0.045 0.000 1.084 466 K HN 0.692 nan 8.250 nan 0.000 0.463 467 A N 3.907 126.836 122.820 0.182 0.000 2.318 467 A HA 0.270 4.593 4.320 0.005 0.000 0.317 467 A C -0.013 177.771 177.584 0.334 0.000 1.159 467 A CA -0.632 51.566 52.037 0.268 0.000 0.799 467 A CB 1.408 20.691 19.000 0.471 0.000 1.194 467 A HN 0.945 nan 8.150 nan 0.000 0.479 468 E N 0.737 121.020 120.200 0.138 0.000 2.276 468 E HA 0.110 4.463 4.350 0.005 0.000 0.193 468 E C 0.567 177.012 176.600 -0.258 0.000 0.983 468 E CA 1.276 57.701 56.400 0.043 0.000 0.861 468 E CB 0.314 30.011 29.700 -0.004 0.000 0.817 468 E HN 0.820 nan 8.360 nan 0.000 0.485 469 S N -2.560 112.774 115.700 -0.609 0.000 2.643 469 S HA 0.615 5.088 4.470 0.005 0.000 0.270 469 S C 0.603 174.525 174.600 -1.131 0.000 1.166 469 S CA -0.438 57.063 58.200 -1.165 0.000 0.815 469 S CB 0.849 63.760 63.200 -0.482 0.000 1.139 469 S HN -0.046 nan 8.310 nan 0.000 0.472 470 A N 0.136 122.431 122.820 -0.875 0.000 2.121 470 A HA 0.091 4.414 4.320 0.005 0.000 0.218 470 A C 1.637 179.179 177.584 -0.071 0.000 1.154 470 A CA 1.371 53.256 52.037 -0.253 0.000 0.679 470 A CB -0.840 18.099 19.000 -0.101 0.000 0.795 470 A HN 0.843 nan 8.150 nan 0.000 0.458 471 E N -0.301 119.825 120.200 -0.122 0.000 2.140 471 E HA -0.085 4.268 4.350 0.005 0.000 0.191 471 E C 0.890 177.492 176.600 0.002 0.000 0.973 471 E CA 0.754 57.129 56.400 -0.041 0.000 0.829 471 E CB -0.059 29.605 29.700 -0.061 0.000 0.781 471 E HN 0.439 nan 8.360 nan 0.000 0.466 472 D N 0.371 120.759 120.400 -0.019 0.000 2.312 472 D HA -0.106 4.537 4.640 0.005 0.000 0.211 472 D C 1.422 177.780 176.300 0.097 0.000 0.964 472 D CA 0.430 54.443 54.000 0.022 0.000 0.877 472 D CB -0.110 40.689 40.800 -0.002 0.000 0.924 472 D HN 0.085 nan 8.370 nan 0.000 0.515 473 F N 2.186 122.141 119.950 0.008 0.000 2.113 473 F HA -0.073 4.474 4.527 0.034 0.000 0.297 473 F C -0.884 174.984 175.800 0.113 0.000 1.103 473 F CA 0.965 59.028 58.000 0.104 0.000 1.248 473 F CB -0.886 38.210 39.000 0.159 0.000 0.999 473 F HN -0.033 nan 8.300 nan 0.000 0.475 474 P HA -0.180 nan 4.420 nan 0.000 0.217 474 P C 2.049 179.372 177.300 0.037 0.000 1.150 474 P CA 1.511 64.678 63.100 0.111 0.000 0.832 474 P CB -0.212 31.569 31.700 0.134 0.000 0.787 475 I N -0.491 120.093 120.570 0.023 0.000 2.179 475 I HA -0.171 4.002 4.170 0.005 0.000 0.242 475 I C 2.593 178.693 176.117 -0.028 0.000 1.088 475 I CA 1.260 62.563 61.300 0.004 0.000 1.357 475 I CB -1.518 36.484 38.000 0.002 0.000 1.051 475 I HN -0.057 nan 8.210 nan 0.000 0.409 476 L N -0.917 120.267 121.223 -0.064 0.000 2.093 476 L HA -0.208 4.135 4.340 0.005 0.000 0.208 476 L C 2.574 179.350 176.870 -0.157 0.000 1.085 476 L CA 1.051 55.830 54.840 -0.101 0.000 0.755 476 L CB -0.613 41.389 42.059 -0.094 0.000 0.904 476 L HN 0.100 nan 8.230 nan 0.000 0.435 477 F N 1.031 120.736 119.950 -0.409 0.000 2.113 477 F HA -0.191 4.345 4.527 0.015 0.000 0.297 477 F C 2.711 178.392 175.800 -0.198 0.000 1.103 477 F CA 1.442 59.193 58.000 -0.414 0.000 1.248 477 F CB -0.105 38.520 39.000 -0.626 0.000 0.999 477 F HN -0.161 nan 8.300 nan 0.000 0.475 478 R N -0.014 120.516 120.500 0.049 0.000 2.117 478 R HA -0.220 4.123 4.340 0.005 0.000 0.243 478 R C 2.213 178.460 176.300 -0.087 0.000 1.143 478 R CA 1.971 58.071 56.100 -0.000 0.000 0.968 478 R CB -0.550 29.777 30.300 0.044 0.000 0.863 478 R HN 0.481 nan 8.270 nan 0.000 0.444 479 Q N -0.129 119.613 119.800 -0.097 0.000 2.124 479 Q HA -0.116 4.227 4.340 0.005 0.000 0.202 479 Q C 2.192 178.107 176.000 -0.141 0.000 0.977 479 Q CA 1.400 57.143 55.803 -0.099 0.000 0.850 479 Q CB 0.046 28.735 28.738 -0.081 0.000 0.901 479 Q HN 0.186 nan 8.270 nan 0.000 0.429 480 V N 1.057 120.841 119.914 -0.218 0.000 2.343 480 V HA -0.281 3.841 4.120 0.005 0.000 0.247 480 V C 2.095 178.042 176.094 -0.245 0.000 1.051 480 V CA 1.837 63.987 62.300 -0.251 0.000 1.036 480 V CB -0.508 31.104 31.823 -0.353 0.000 0.654 480 V HN 0.380 nan 8.190 nan 0.000 0.451 481 Q N -0.332 119.289 119.800 -0.299 0.000 2.124 481 Q HA -0.156 4.186 4.340 0.005 0.000 0.202 481 Q C 2.449 178.380 176.000 -0.115 0.000 0.977 481 Q CA 1.792 57.467 55.803 -0.214 0.000 0.850 481 Q CB -0.220 28.401 28.738 -0.195 0.000 0.901 481 Q HN 0.567 nan 8.270 nan 0.000 0.429 482 S N 0.551 116.193 115.700 -0.097 0.000 2.428 482 S HA -0.135 4.338 4.470 0.005 0.000 0.230 482 S C 1.655 176.219 174.600 -0.059 0.000 1.014 482 S CA 0.788 58.951 58.200 -0.061 0.000 0.957 482 S CB -0.005 63.166 63.200 -0.048 0.000 0.784 482 S HN 0.345 nan 8.310 nan 0.000 0.499 483 E N 0.198 120.352 120.200 -0.076 0.000 2.190 483 E HA 0.124 4.477 4.350 0.005 0.000 0.191 483 E C 0.493 177.061 176.600 -0.053 0.000 0.978 483 E CA 0.434 56.797 56.400 -0.062 0.000 0.839 483 E CB 0.323 29.982 29.700 -0.070 0.000 0.787 483 E HN 0.449 nan 8.360 nan 0.000 0.473 484 I N 1.638 122.169 120.570 -0.064 0.000 2.719 484 I HA 0.284 4.457 4.170 0.005 0.000 0.275 484 I C -2.716 173.374 176.117 -0.044 0.000 1.228 484 I CA -2.535 58.738 61.300 -0.045 0.000 1.035 484 I CB 1.431 39.408 38.000 -0.038 0.000 1.286 484 I HN -0.200 nan 8.210 nan 0.000 0.531 485 P HA 0.214 nan 4.420 nan 0.000 0.269 485 P C 0.882 178.175 177.300 -0.012 0.000 1.209 485 P CA 1.320 64.403 63.100 -0.027 0.000 0.776 485 P CB 1.059 32.748 31.700 -0.019 0.000 0.876 486 G N 1.089 109.886 108.800 -0.004 0.000 2.284 486 G HA2 -0.282 3.681 3.960 0.005 0.000 0.247 486 G HA3 -0.282 3.681 3.960 0.005 0.000 0.247 486 G C 0.535 175.449 174.900 0.023 0.000 1.012 486 G CA 0.411 45.518 45.100 0.011 0.000 0.618 486 G HN 0.842 nan 8.290 nan 0.000 0.521 487 S N 2.298 118.006 115.700 0.013 0.000 2.562 487 S HA 0.520 4.992 4.470 0.005 0.000 0.281 487 S C -1.825 172.816 174.600 0.069 0.000 1.333 487 S CA -0.450 57.773 58.200 0.039 0.000 1.052 487 S CB 0.714 63.925 63.200 0.018 0.000 0.884 487 S HN 0.247 nan 8.310 nan 0.000 0.506 488 P HA 0.216 nan 4.420 nan 0.000 0.265 488 P C -0.872 176.521 177.300 0.155 0.000 1.193 488 P CA 0.180 63.397 63.100 0.195 0.000 0.765 488 P CB 0.213 32.115 31.700 0.336 0.000 0.823 489 I N 3.860 124.511 120.570 0.134 0.000 2.441 489 I HA 0.465 4.638 4.170 0.005 0.000 0.295 489 I C 0.059 176.313 176.117 0.228 0.000 0.994 489 I CA -0.885 60.455 61.300 0.066 0.000 1.144 489 I CB 0.929 38.887 38.000 -0.069 0.000 1.314 489 I HN 0.306 nan 8.210 nan 0.000 0.445 490 F N 5.236 125.270 119.950 0.141 0.000 2.593 490 F HA 0.816 5.345 4.527 0.004 0.000 0.320 490 F C -1.574 174.361 175.800 0.225 0.000 1.060 490 F CA -1.135 56.990 58.000 0.208 0.000 0.940 490 F CB 1.073 40.237 39.000 0.274 0.000 1.268 490 F HN 0.105 nan 8.300 nan 0.000 0.475 491 L N 3.361 124.852 121.223 0.446 0.000 2.334 491 L HA 0.671 5.014 4.340 0.005 0.000 0.276 491 L C -0.553 176.597 176.870 0.467 0.000 1.014 491 L CA -0.789 54.241 54.840 0.317 0.000 0.815 491 L CB 1.889 44.093 42.059 0.242 0.000 1.268 491 L HN 0.870 nan 8.230 nan 0.000 0.428 492 M N 2.698 122.492 119.600 0.323 0.000 2.433 492 M HA 0.387 4.870 4.480 0.005 0.000 0.290 492 M C -0.988 175.393 176.300 0.135 0.000 1.173 492 M CA -0.800 54.682 55.300 0.304 0.000 0.905 492 M CB 2.582 35.380 32.600 0.330 0.000 1.692 492 M HN 0.440 nan 8.290 nan 0.000 0.462 493 K N 3.278 123.727 120.400 0.081 0.000 2.326 493 K HA 0.418 4.741 4.320 0.005 0.000 0.275 493 K C -1.183 175.414 176.600 -0.004 0.000 1.018 493 K CA -0.150 56.140 56.287 0.005 0.000 0.962 493 K CB 0.535 33.017 32.500 -0.031 0.000 0.953 493 K HN 0.744 nan 8.250 nan 0.000 0.475 494 L N 2.946 124.167 121.223 -0.002 0.000 2.467 494 L HA 0.251 4.594 4.340 0.005 0.000 0.270 494 L C 0.410 177.249 176.870 -0.052 0.000 1.205 494 L CA -0.401 54.432 54.840 -0.012 0.000 0.828 494 L CB 0.908 42.971 42.059 0.005 0.000 1.101 494 L HN 0.836 nan 8.230 nan 0.000 0.479 495 A N 2.722 125.505 122.820 -0.063 0.000 2.282 495 A HA 0.599 4.921 4.320 0.005 0.000 0.319 495 A C -0.718 176.806 177.584 -0.100 0.000 1.121 495 A CA -0.541 51.444 52.037 -0.087 0.000 0.836 495 A CB 1.028 19.982 19.000 -0.076 0.000 1.146 495 A HN 0.748 nan 8.150 nan 0.000 0.494 496 Q N -0.220 119.498 119.800 -0.135 0.000 2.345 496 Q HA 0.458 4.801 4.340 0.005 0.000 0.268 496 Q C -1.184 174.662 176.000 -0.256 0.000 1.054 496 Q CA -0.950 54.667 55.803 -0.310 0.000 0.835 496 Q CB 1.375 29.846 28.738 -0.444 0.000 1.339 496 Q HN 0.890 nan 8.270 nan 0.000 0.447 497 H N -0.996 118.080 119.070 0.011 0.000 2.527 497 H HA -0.136 4.423 4.556 0.005 0.000 0.321 497 H C -0.820 174.512 175.328 0.007 0.000 1.092 497 H CA 0.407 56.461 56.048 0.011 0.000 1.118 497 H CB -1.343 28.420 29.762 0.001 0.000 1.536 497 H HN 0.621 nan 8.280 nan 0.000 0.407 498 A N 0.793 123.648 122.820 0.059 0.000 2.430 498 A HA 0.859 5.182 4.320 0.005 0.000 0.300 498 A C -0.103 177.523 177.584 0.070 0.000 1.124 498 A CA -0.803 51.264 52.037 0.049 0.000 0.766 498 A CB 1.874 20.877 19.000 0.004 0.000 1.328 498 A HN 0.353 nan 8.150 nan 0.000 0.424 499 R N 0.371 120.930 120.500 0.098 0.000 2.621 499 R HA 0.414 4.757 4.340 0.005 0.000 0.284 499 R C -1.407 174.958 176.300 0.108 0.000 0.998 499 R CA -0.375 55.811 56.100 0.143 0.000 0.895 499 R CB 0.866 31.297 30.300 0.219 0.000 1.195 499 R HN 0.854 nan 8.270 nan 0.000 0.450 500 H N 5.032 124.197 119.070 0.157 0.000 2.767 500 H HA 0.321 4.880 4.556 0.005 0.000 0.316 500 H C -0.337 175.091 175.328 0.167 0.000 1.059 500 H CA 0.350 56.490 56.048 0.153 0.000 1.461 500 H CB 0.657 30.480 29.762 0.101 0.000 1.475 500 H HN 0.331 nan 8.280 nan 0.000 0.531 501 L N 2.640 124.047 121.223 0.307 0.000 2.350 501 L HA 0.473 4.815 4.340 0.005 0.000 0.260 501 L C -0.186 176.880 176.870 0.326 0.000 1.015 501 L CA -0.855 54.159 54.840 0.290 0.000 0.821 501 L CB 2.524 44.761 42.059 0.296 0.000 1.370 501 L HN 0.538 nan 8.230 nan 0.000 0.416 502 E N 0.406 120.794 120.200 0.312 0.000 2.340 502 E HA 0.541 4.894 4.350 0.005 0.000 0.273 502 E C -1.553 175.267 176.600 0.367 0.000 0.891 502 E CA -0.824 55.741 56.400 0.275 0.000 0.757 502 E CB 3.301 33.093 29.700 0.154 0.000 1.231 502 E HN 0.137 nan 8.360 nan 0.000 0.439 503 V N 2.518 122.602 119.914 0.284 0.000 2.394 503 V HA 0.175 4.298 4.120 0.005 0.000 0.282 503 V C -0.412 175.765 176.094 0.138 0.000 1.031 503 V CA -0.757 61.695 62.300 0.253 0.000 0.881 503 V CB 1.317 33.214 31.823 0.122 0.000 0.982 503 V HN 0.607 nan 8.190 nan 0.000 0.451 504 Q N 3.869 123.760 119.800 0.151 0.000 2.286 504 Q HA 0.588 4.931 4.340 0.005 0.000 0.257 504 Q C -0.450 175.571 176.000 0.035 0.000 0.941 504 Q CA 0.106 55.958 55.803 0.081 0.000 0.912 504 Q CB 1.204 30.004 28.738 0.104 0.000 1.192 504 Q HN 0.752 nan 8.270 nan 0.000 0.410 505 I N -0.693 119.872 120.570 -0.009 0.000 2.740 505 I HA 0.740 4.913 4.170 0.005 0.000 0.303 505 I C -1.305 174.814 176.117 0.003 0.000 1.044 505 I CA -1.343 59.938 61.300 -0.030 0.000 1.064 505 I CB 1.567 39.518 38.000 -0.083 0.000 1.249 505 I HN 0.376 nan 8.210 nan 0.000 0.433 506 L N 4.352 125.569 121.223 -0.010 0.000 2.439 506 L HA 0.923 5.265 4.340 0.005 0.000 0.270 506 L C -0.795 176.077 176.870 0.004 0.000 0.972 506 L CA -0.292 54.554 54.840 0.010 0.000 0.836 506 L CB 1.514 43.554 42.059 -0.033 0.000 1.255 506 L HN 0.991 nan 8.230 nan 0.000 0.404 507 A N 2.943 125.806 122.820 0.073 0.000 2.401 507 A HA 0.778 5.100 4.320 0.005 0.000 0.310 507 A C -1.094 176.507 177.584 0.029 0.000 1.075 507 A CA -0.533 51.544 52.037 0.066 0.000 0.746 507 A CB 1.098 20.190 19.000 0.152 0.000 1.277 507 A HN 0.751 nan 8.150 nan 0.000 0.425 508 D N 0.141 120.567 120.400 0.043 0.000 2.539 508 D HA 0.252 4.894 4.640 0.005 0.000 0.276 508 D C 0.341 176.585 176.300 -0.093 0.000 1.206 508 D CA -0.286 53.729 54.000 0.024 0.000 1.081 508 D CB 0.324 41.225 40.800 0.168 0.000 1.142 508 D HN 0.430 nan 8.370 nan 0.000 0.595 509 Q N -1.617 117.999 119.800 -0.307 0.000 2.320 509 Q HA 0.086 4.429 4.340 0.005 0.000 0.201 509 Q C -0.143 175.418 176.000 -0.731 0.000 0.910 509 Q CA 0.169 55.661 55.803 -0.518 0.000 0.946 509 Q CB 0.005 28.383 28.738 -0.600 0.000 1.062 509 Q HN 0.485 nan 8.270 nan 0.000 0.503 510 Y N -1.353 118.981 120.300 0.056 0.000 2.636 510 Y HA 0.323 4.876 4.550 0.005 0.000 0.260 510 Y C 1.394 177.338 175.900 0.074 0.000 1.177 510 Y CA -0.035 58.105 58.100 0.067 0.000 1.209 510 Y CB 1.027 39.538 38.460 0.085 0.000 1.166 510 Y HN 0.153 nan 8.280 nan 0.000 0.531 511 G N 0.176 109.047 108.800 0.118 0.000 2.179 511 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 511 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 511 G C -0.065 174.921 174.900 0.144 0.000 0.977 511 G CA -0.244 44.929 45.100 0.121 0.000 0.641 511 G HN 0.312 nan 8.290 nan 0.000 0.533 512 N N 1.057 119.868 118.700 0.185 0.000 2.529 512 N HA 0.633 5.376 4.740 0.005 0.000 0.278 512 N C 0.116 175.699 175.510 0.122 0.000 1.146 512 N CA 0.870 54.041 53.050 0.202 0.000 0.980 512 N CB 1.660 40.330 38.487 0.305 0.000 1.124 512 N HN 0.970 nan 8.380 nan 0.000 0.458 513 A N 0.961 123.828 122.820 0.079 0.000 2.520 513 A HA 0.603 4.925 4.320 0.005 0.000 0.298 513 A C -1.077 176.420 177.584 -0.145 0.000 1.051 513 A CA -0.675 51.352 52.037 -0.017 0.000 0.690 513 A CB 1.575 20.589 19.000 0.024 0.000 1.281 513 A HN 0.408 nan 8.150 nan 0.000 0.402 514 V N 1.754 121.508 119.914 -0.267 0.000 2.914 514 V HA 0.820 4.943 4.120 0.005 0.000 0.314 514 V C 0.133 176.129 176.094 -0.163 0.000 1.084 514 V CA 0.067 62.158 62.300 -0.348 0.000 0.963 514 V CB 2.438 33.790 31.823 -0.785 0.000 1.025 514 V HN 1.573 nan 8.190 nan 0.000 0.432 515 S N 5.604 121.243 115.700 -0.102 0.000 2.610 515 S HA 0.645 5.117 4.470 0.005 0.000 0.273 515 S C -0.394 174.145 174.600 -0.102 0.000 1.274 515 S CA -0.679 57.481 58.200 -0.067 0.000 1.023 515 S CB 1.165 64.341 63.200 -0.041 0.000 0.962 515 S HN 0.704 nan 8.310 nan 0.000 0.523 516 L N 2.781 123.976 121.223 -0.046 0.000 2.825 516 L HA 0.424 4.767 4.340 0.005 0.000 0.236 516 L C -0.596 176.333 176.870 0.099 0.000 1.301 516 L CA -0.538 54.276 54.840 -0.043 0.000 0.977 516 L CB -1.100 40.999 42.059 0.066 0.000 1.300 516 L HN 0.828 nan 8.230 nan 0.000 0.486 517 F N -0.264 119.765 119.950 0.130 0.000 1.604 517 F HA -0.276 4.254 4.527 0.004 0.000 0.166 517 F C 1.317 177.263 175.800 0.245 0.000 0.130 517 F CA 1.458 59.553 58.000 0.159 0.000 0.510 517 F CB -1.416 37.575 39.000 -0.015 0.000 2.118 517 F HN 0.363 nan 8.300 nan 0.000 0.584 518 G N -1.036 107.935 108.800 0.284 0.000 2.650 518 G HA2 0.726 4.689 3.960 0.005 0.000 0.310 518 G HA3 0.726 4.689 3.960 0.005 0.000 0.310 518 G C -1.851 173.071 174.900 0.037 0.000 1.270 518 G CA -1.075 44.185 45.100 0.267 0.000 0.810 518 G HN 0.593 nan 8.290 nan 0.000 0.493 519 R N -0.295 120.254 120.500 0.081 0.000 2.771 519 R HA 0.528 4.871 4.340 0.005 0.000 0.274 519 R C -1.994 174.336 176.300 0.050 0.000 0.987 519 R CA -0.809 55.303 56.100 0.020 0.000 0.908 519 R CB 2.565 32.895 30.300 0.050 0.000 1.213 519 R HN 0.562 nan 8.270 nan 0.000 0.468 520 D N 0.873 121.284 120.400 0.018 0.000 2.502 520 D HA 0.120 4.763 4.640 0.005 0.000 0.249 520 D C -1.037 175.314 176.300 0.086 0.000 1.092 520 D CA -0.508 53.527 54.000 0.057 0.000 0.839 520 D CB 1.631 42.431 40.800 -0.000 0.000 1.264 520 D HN 0.501 nan 8.370 nan 0.000 0.511 521 C N 4.504 123.881 119.300 0.129 0.000 2.289 521 C HA 0.421 4.884 4.460 0.005 0.000 0.340 521 C C 1.593 176.669 174.990 0.143 0.000 1.152 521 C CA 0.090 59.185 59.018 0.128 0.000 1.650 521 C CB -1.675 26.144 27.740 0.132 0.000 2.203 521 C HN 0.590 nan 8.230 nan 0.000 0.511 522 S N 4.449 120.238 115.700 0.149 0.000 2.524 522 S HA 0.320 4.793 4.470 0.005 0.000 0.216 522 S C 0.193 174.923 174.600 0.216 0.000 0.987 522 S CA 0.109 58.411 58.200 0.169 0.000 0.909 522 S CB -0.118 63.176 63.200 0.157 0.000 0.781 522 S HN 0.743 nan 8.310 nan 0.000 0.521 523 I N 1.572 122.249 120.570 0.178 0.000 2.534 523 I HA 0.352 4.525 4.170 0.005 0.000 0.286 523 I C -0.458 175.715 176.117 0.093 0.000 1.094 523 I CA -0.431 60.944 61.300 0.126 0.000 1.055 523 I CB 2.076 40.113 38.000 0.062 0.000 1.225 523 I HN 0.071 nan 8.210 nan 0.000 0.435 529 K N 1.811 122.196 120.400 -0.025 0.000 2.383 529 K HA 0.224 4.547 4.320 0.005 0.000 0.286 529 K C 0.553 177.162 176.600 0.015 0.000 1.051 529 K CA 0.245 56.535 56.287 0.005 0.000 0.974 529 K CB 0.765 33.273 32.500 0.013 0.000 0.968 529 K HN 0.456 nan 8.250 nan 0.000 0.475 530 I N 1.496 122.083 120.570 0.027 0.000 2.512 530 I HA -0.059 4.114 4.170 0.005 0.000 0.247 530 I C 0.481 176.598 176.117 -0.000 0.000 1.094 530 I CA 0.524 61.836 61.300 0.019 0.000 1.427 530 I CB 0.409 38.446 38.000 0.062 0.000 1.149 530 I HN 0.212 nan 8.210 nan 0.000 0.438 531 V N 1.266 121.193 119.914 0.022 0.000 2.604 531 V HA 0.362 4.485 4.120 0.005 0.000 0.305 531 V C -0.653 175.489 176.094 0.081 0.000 1.043 531 V CA -0.613 61.708 62.300 0.035 0.000 0.888 531 V CB 2.068 33.919 31.823 0.047 0.000 0.995 531 V HN 0.200 nan 8.190 nan 0.000 0.429 532 E N 2.738 122.979 120.200 0.069 0.000 2.288 532 E HA 0.668 5.021 4.350 0.005 0.000 0.268 532 E C -1.280 175.360 176.600 0.065 0.000 0.885 532 E CA -0.605 55.836 56.400 0.068 0.000 0.767 532 E CB 2.249 31.977 29.700 0.047 0.000 1.220 532 E HN 0.777 nan 8.360 nan 0.000 0.427 533 E N 0.927 121.151 120.200 0.040 0.000 2.314 533 E HA 0.680 5.033 4.350 0.005 0.000 0.272 533 E C -1.620 174.904 176.600 -0.128 0.000 0.884 533 E CA -1.152 55.240 56.400 -0.014 0.000 0.753 533 E CB 2.134 31.865 29.700 0.051 0.000 1.213 533 E HN 0.448 nan 8.360 nan 0.000 0.432 534 A N 3.039 125.697 122.820 -0.271 0.000 2.393 534 A HA 0.690 5.013 4.320 0.005 0.000 0.306 534 A C -2.654 174.545 177.584 -0.642 0.000 1.050 534 A CA -1.578 50.267 52.037 -0.320 0.000 0.724 534 A CB 1.309 20.227 19.000 -0.138 0.000 1.248 534 A HN 0.320 nan 8.150 nan 0.000 0.424 535 P HA 0.326 nan 4.420 nan 0.000 0.274 535 P C -0.059 177.004 177.300 -0.394 0.000 1.256 535 P CA -0.154 62.687 63.100 -0.433 0.000 0.795 535 P CB 0.791 32.216 31.700 -0.458 0.000 1.038 536 A N 0.969 123.511 122.820 -0.464 0.000 2.785 536 A HA 0.221 4.544 4.320 0.005 0.000 0.294 536 A C 1.415 178.801 177.584 -0.330 0.000 1.597 536 A CA 0.112 51.925 52.037 -0.373 0.000 1.283 536 A CB -1.429 17.310 19.000 -0.434 0.000 1.088 536 A HN 0.597 nan 8.150 nan 0.000 0.568 537 T N 0.059 114.511 114.554 -0.170 0.000 3.085 537 T HA -0.086 4.266 4.350 0.005 0.000 0.263 537 T C 1.532 176.156 174.700 -0.126 0.000 1.127 537 T CA 0.919 62.944 62.100 -0.127 0.000 1.103 537 T CB -0.391 68.455 68.868 -0.036 0.000 0.921 537 T HN 0.414 nan 8.240 nan 0.000 0.510 538 I N 2.313 122.808 120.570 -0.125 0.000 2.423 538 I HA 0.184 4.357 4.170 0.005 0.000 0.254 538 I C 1.197 177.216 176.117 -0.164 0.000 1.151 538 I CA -0.136 61.109 61.300 -0.092 0.000 1.421 538 I CB -0.768 37.215 38.000 -0.028 0.000 1.079 538 I HN 0.391 nan 8.210 nan 0.000 0.431 539 A N 1.123 123.748 122.820 -0.325 0.000 2.290 539 A HA 0.636 4.959 4.320 0.005 0.000 0.310 539 A C -2.346 175.147 177.584 -0.152 0.000 1.202 539 A CA -1.464 50.299 52.037 -0.457 0.000 0.837 539 A CB -0.355 18.232 19.000 -0.687 0.000 1.139 539 A HN 0.110 nan 8.150 nan 0.000 0.509 540 P HA -0.040 nan 4.420 nan 0.000 0.264 540 P C 0.984 178.300 177.300 0.026 0.000 1.179 540 P CA -0.234 62.869 63.100 0.005 0.000 0.763 540 P CB 0.434 32.160 31.700 0.042 0.000 0.806 541 L N 4.155 125.400 121.223 0.036 0.000 2.043 541 L HA -0.241 4.102 4.340 0.005 0.000 0.212 541 L C 2.216 179.147 176.870 0.101 0.000 1.075 541 L CA 2.441 57.330 54.840 0.081 0.000 0.752 541 L CB -1.459 40.640 42.059 0.067 0.000 0.891 541 L HN 0.487 nan 8.230 nan 0.000 0.432 542 A N -0.689 122.174 122.820 0.072 0.000 1.933 542 A HA -0.187 4.136 4.320 0.005 0.000 0.218 542 A C 2.269 179.899 177.584 0.076 0.000 1.175 542 A CA 2.008 54.090 52.037 0.075 0.000 0.628 542 A CB -0.739 18.292 19.000 0.053 0.000 0.814 542 A HN 0.491 nan 8.150 nan 0.000 0.444 543 I N -2.329 118.271 120.570 0.049 0.000 2.252 543 I HA -0.184 3.989 4.170 0.005 0.000 0.245 543 I C 2.338 178.391 176.117 -0.106 0.000 1.102 543 I CA 1.349 62.651 61.300 0.004 0.000 1.385 543 I CB -0.368 37.659 38.000 0.045 0.000 1.064 543 I HN 0.388 nan 8.210 nan 0.000 0.414 544 F N 1.964 121.817 119.950 -0.162 0.000 2.171 544 F HA -0.200 4.330 4.527 0.004 0.000 0.300 544 F C 2.391 178.121 175.800 -0.117 0.000 1.090 544 F CA 1.681 59.562 58.000 -0.198 0.000 1.293 544 F CB -0.130 38.785 39.000 -0.143 0.000 1.013 544 F HN 0.035 nan 8.300 nan 0.000 0.486 545 E N -0.902 119.316 120.200 0.030 0.000 2.150 545 E HA -0.223 4.130 4.350 0.005 0.000 0.193 545 E C 2.014 178.577 176.600 -0.062 0.000 0.985 545 E CA 1.154 57.557 56.400 0.005 0.000 0.814 545 E CB -0.369 29.383 29.700 0.087 0.000 0.752 545 E HN 0.472 nan 8.360 nan 0.000 0.466 546 F N 0.888 120.735 119.950 -0.172 0.000 2.146 546 F HA -0.154 4.375 4.527 0.004 0.000 0.298 546 F C 2.106 177.739 175.800 -0.279 0.000 1.096 546 F CA 1.318 59.230 58.000 -0.147 0.000 1.275 546 F CB 0.030 38.987 39.000 -0.073 0.000 1.008 546 F HN -0.050 nan 8.300 nan 0.000 0.480 547 M N -0.161 119.153 119.600 -0.477 0.000 2.117 547 M HA -0.230 4.253 4.480 0.005 0.000 0.262 547 M C 2.038 178.066 176.300 -0.454 0.000 1.065 547 M CA 1.868 56.678 55.300 -0.817 0.000 1.114 547 M CB -0.512 31.239 32.600 -1.415 0.000 1.361 547 M HN 0.156 nan 8.290 nan 0.000 0.408 548 E N -0.039 119.879 120.200 -0.469 0.000 2.051 548 E HA -0.270 4.083 4.350 0.005 0.000 0.192 548 E C 2.038 178.544 176.600 -0.156 0.000 0.991 548 E CA 1.277 57.526 56.400 -0.253 0.000 0.799 548 E CB -0.260 29.338 29.700 -0.170 0.000 0.748 548 E HN 0.550 nan 8.360 nan 0.000 0.449 549 Q N 0.541 120.222 119.800 -0.198 0.000 2.119 549 Q HA -0.177 4.166 4.340 0.005 0.000 0.201 549 Q C 2.251 178.139 176.000 -0.187 0.000 0.972 549 Q CA 1.500 57.192 55.803 -0.186 0.000 0.847 549 Q CB -0.099 28.487 28.738 -0.254 0.000 0.903 549 Q HN 0.331 nan 8.270 nan 0.000 0.433 550 C N 0.457 119.623 119.300 -0.224 0.000 2.413 550 C HA -0.120 4.343 4.460 0.005 0.000 0.276 550 C C 2.881 177.868 174.990 -0.005 0.000 1.248 550 C CA 0.937 59.905 59.018 -0.082 0.000 1.742 550 C CB -1.354 26.436 27.740 0.084 0.000 2.017 550 C HN 0.706 nan 8.230 nan 0.000 0.481 551 A N 0.316 123.157 122.820 0.036 0.000 1.873 551 A HA -0.103 4.220 4.320 0.005 0.000 0.215 551 A C 2.024 179.580 177.584 -0.047 0.000 1.186 551 A CA 1.552 53.599 52.037 0.018 0.000 0.616 551 A CB -0.591 18.432 19.000 0.038 0.000 0.823 551 A HN 0.583 nan 8.150 nan 0.000 0.442 552 I N -1.057 119.485 120.570 -0.047 0.000 2.226 552 I HA -0.266 3.907 4.170 0.005 0.000 0.245 552 I C 2.731 178.834 176.117 -0.024 0.000 1.100 552 I CA 1.743 63.021 61.300 -0.036 0.000 1.374 552 I CB -0.255 37.729 38.000 -0.027 0.000 1.057 552 I HN 0.359 nan 8.210 nan 0.000 0.413 553 R N 0.698 121.177 120.500 -0.035 0.000 2.081 553 R HA -0.207 4.136 4.340 0.005 0.000 0.235 553 R C 2.334 178.611 176.300 -0.038 0.000 1.131 553 R CA 1.397 57.485 56.100 -0.020 0.000 0.960 553 R CB -0.254 30.026 30.300 -0.033 0.000 0.856 553 R HN 0.202 nan 8.270 nan 0.000 0.436 554 L N 0.699 121.871 121.223 -0.085 0.000 1.989 554 L HA -0.107 4.236 4.340 0.005 0.000 0.211 554 L C 2.249 179.066 176.870 -0.088 0.000 1.071 554 L CA 2.281 57.041 54.840 -0.135 0.000 0.749 554 L CB -0.910 41.025 42.059 -0.207 0.000 0.890 554 L HN 0.255 nan 8.230 nan 0.000 0.431 555 A N -0.518 122.260 122.820 -0.070 0.000 1.883 555 A HA -0.272 4.051 4.320 0.005 0.000 0.217 555 A C 2.319 179.942 177.584 0.065 0.000 1.186 555 A CA 2.252 54.280 52.037 -0.015 0.000 0.624 555 A CB -0.604 18.377 19.000 -0.033 0.000 0.822 555 A HN 0.557 nan 8.150 nan 0.000 0.444 556 K N -1.063 119.368 120.400 0.051 0.000 2.097 556 K HA -0.089 4.233 4.320 0.005 0.000 0.206 556 K C 2.003 178.657 176.600 0.089 0.000 1.049 556 K CA 1.686 58.023 56.287 0.083 0.000 0.933 556 K CB -0.394 32.159 32.500 0.088 0.000 0.717 556 K HN 0.483 nan 8.250 nan 0.000 0.442 557 T N 1.010 115.592 114.554 0.047 0.000 2.904 557 T HA -0.066 4.286 4.350 0.005 0.000 0.267 557 T C 1.806 176.476 174.700 -0.050 0.000 1.059 557 T CA 1.330 63.439 62.100 0.015 0.000 1.137 557 T CB -0.001 68.781 68.868 -0.142 0.000 0.879 557 T HN 0.181 nan 8.240 nan 0.000 0.467 558 V N -1.110 118.787 119.914 -0.028 0.000 3.649 558 V HA 0.556 4.679 4.120 0.005 0.000 0.275 558 V C 1.428 177.552 176.094 0.051 0.000 1.281 558 V CA 0.144 62.440 62.300 -0.007 0.000 1.143 558 V CB -1.016 30.813 31.823 0.010 0.000 0.892 558 V HN 0.483 nan 8.190 nan 0.000 0.441 559 G N -0.379 108.464 108.800 0.072 0.000 2.225 559 G HA2 -0.351 3.612 3.960 0.005 0.000 0.264 559 G HA3 -0.351 3.612 3.960 0.005 0.000 0.264 559 G C -0.200 174.726 174.900 0.044 0.000 1.060 559 G CA 0.343 45.478 45.100 0.058 0.000 0.833 559 G HN 0.794 nan 8.290 nan 0.000 0.498 560 Y N -0.434 119.852 120.300 -0.024 0.000 2.578 560 Y HA 0.384 4.937 4.550 0.005 0.000 0.339 560 Y C 0.702 176.580 175.900 -0.036 0.000 1.231 560 Y CA 0.650 58.732 58.100 -0.031 0.000 1.461 560 Y CB 0.819 39.264 38.460 -0.026 0.000 1.323 560 Y HN 0.246 nan 8.280 nan 0.000 0.590 561 V N 4.980 124.541 119.914 -0.588 0.000 2.925 561 V HA 0.579 4.702 4.120 0.005 0.000 0.311 561 V C -0.016 175.810 176.094 -0.446 0.000 1.104 561 V CA -0.319 61.775 62.300 -0.343 0.000 0.954 561 V CB 1.454 33.119 31.823 -0.264 0.000 1.022 561 V HN 1.052 nan 8.190 nan 0.000 0.427 562 S N 1.257 116.863 115.700 -0.157 0.000 3.880 562 S HA 0.002 4.475 4.470 0.005 0.000 0.634 562 S C 0.001 174.665 174.600 0.106 0.000 1.968 562 S CA 0.425 58.574 58.200 -0.085 0.000 2.335 562 S CB -1.171 61.913 63.200 -0.193 0.000 0.326 562 S HN 2.388 nan 8.310 nan 0.000 1.596 563 A N 0.453 123.335 122.820 0.103 0.000 2.295 563 A HA 0.852 5.175 4.320 0.005 0.000 0.318 563 A C 0.583 178.324 177.584 0.262 0.000 1.134 563 A CA 0.529 52.653 52.037 0.146 0.000 0.827 563 A CB 0.965 19.999 19.000 0.056 0.000 1.136 563 A HN 2.098 nan 8.150 nan 0.000 0.493 564 G N -0.690 108.185 108.800 0.125 0.000 2.576 564 G HA2 0.559 4.522 3.960 0.005 0.000 0.290 564 G HA3 0.559 4.522 3.960 0.005 0.000 0.290 564 G C -1.175 173.671 174.900 -0.090 0.000 1.442 564 G CA -0.336 44.754 45.100 -0.017 0.000 0.792 564 G HN 0.778 nan 8.290 nan 0.000 0.491 565 T N 0.202 114.693 114.554 -0.105 0.000 2.824 565 T HA 0.547 4.899 4.350 0.005 0.000 0.282 565 T C -0.431 174.196 174.700 -0.120 0.000 0.993 565 T CA -0.334 61.723 62.100 -0.072 0.000 0.967 565 T CB 1.784 70.637 68.868 -0.025 0.000 0.960 565 T HN 0.469 nan 8.240 nan 0.000 0.441 566 V N 4.421 124.267 119.914 -0.113 0.000 2.364 566 V HA 0.295 4.418 4.120 0.005 0.000 0.272 566 V C 0.287 176.226 176.094 -0.259 0.000 1.036 566 V CA -0.740 61.446 62.300 -0.190 0.000 0.880 566 V CB 1.020 32.717 31.823 -0.209 0.000 0.991 566 V HN 0.778 nan 8.190 nan 0.000 0.460 567 E N 4.676 124.697 120.200 -0.299 0.000 2.249 567 E HA 0.486 4.838 4.350 0.005 0.000 0.280 567 E C -1.375 175.057 176.600 -0.281 0.000 1.016 567 E CA -0.218 56.070 56.400 -0.186 0.000 0.830 567 E CB 1.832 31.453 29.700 -0.131 0.000 1.081 567 E HN 0.625 nan 8.360 nan 0.000 0.395 568 Y N 0.579 120.943 120.300 0.106 0.000 2.576 568 Y HA 0.308 4.860 4.550 0.003 0.000 0.346 568 Y C -0.295 175.680 175.900 0.125 0.000 1.018 568 Y CA -1.313 56.882 58.100 0.157 0.000 1.050 568 Y CB 1.480 40.082 38.460 0.237 0.000 1.280 568 Y HN 0.236 nan 8.280 nan 0.000 0.474 569 L N 2.111 123.526 121.223 0.319 0.000 2.322 569 L HA 0.357 4.699 4.340 0.005 0.000 0.279 569 L C -1.002 176.073 176.870 0.342 0.000 1.036 569 L CA -0.979 53.973 54.840 0.186 0.000 0.807 569 L CB 0.950 43.051 42.059 0.069 0.000 1.226 569 L HN 0.644 nan 8.230 nan 0.000 0.433 570 Y N 1.239 121.631 120.300 0.154 0.000 2.391 570 Y HA 0.584 5.138 4.550 0.006 0.000 0.341 570 Y C -0.285 175.693 175.900 0.130 0.000 0.965 570 Y CA -0.463 57.733 58.100 0.161 0.000 1.067 570 Y CB 1.897 40.436 38.460 0.131 0.000 1.199 570 Y HN 0.673 nan 8.280 nan 0.000 0.450 571 S N 4.181 119.602 115.700 -0.464 0.000 2.689 571 S HA 0.199 4.672 4.470 0.005 0.000 0.306 571 S C 0.661 174.999 174.600 -0.437 0.000 1.104 571 S CA -0.884 57.149 58.200 -0.279 0.000 0.973 571 S CB 1.817 64.973 63.200 -0.073 0.000 1.121 571 S HN 0.899 nan 8.310 nan 0.000 0.523 572 Q N 0.894 120.615 119.800 -0.131 0.000 2.248 572 Q HA -0.218 4.124 4.340 0.005 0.000 0.208 572 Q C 0.751 176.689 176.000 -0.104 0.000 0.984 572 Q CA 1.962 57.721 55.803 -0.073 0.000 0.875 572 Q CB -0.197 28.527 28.738 -0.022 0.000 0.910 572 Q HN 0.770 nan 8.270 nan 0.000 0.433 573 D N -2.181 118.149 120.400 -0.118 0.000 2.349 573 D HA 0.054 4.697 4.640 0.005 0.000 0.224 573 D C 1.065 177.304 176.300 -0.101 0.000 1.029 573 D CA 0.867 54.821 54.000 -0.077 0.000 0.879 573 D CB 0.100 40.877 40.800 -0.037 0.000 0.906 573 D HN 0.394 nan 8.370 nan 0.000 0.528 574 G N 0.011 108.668 108.800 -0.239 0.000 2.194 574 G HA2 -0.271 3.692 3.960 0.005 0.000 0.236 574 G HA3 -0.271 3.692 3.960 0.005 0.000 0.236 574 G C 0.376 175.203 174.900 -0.121 0.000 0.987 574 G CA 0.258 45.267 45.100 -0.151 0.000 0.635 574 G HN 0.791 nan 8.290 nan 0.000 0.520 575 S N 0.311 115.903 115.700 -0.180 0.000 2.580 575 S HA 0.762 5.235 4.470 0.005 0.000 0.274 575 S C -0.156 174.379 174.600 -0.108 0.000 1.329 575 S CA 0.092 58.212 58.200 -0.133 0.000 1.036 575 S CB 1.363 64.513 63.200 -0.083 0.000 0.919 575 S HN 1.642 nan 8.310 nan 0.000 0.515 576 F N -0.963 118.776 119.950 -0.351 0.000 2.603 576 F HA 0.837 5.368 4.527 0.006 0.000 0.317 576 F C -0.975 174.491 175.800 -0.556 0.000 1.066 576 F CA -1.207 56.646 58.000 -0.245 0.000 0.941 576 F CB 1.111 40.061 39.000 -0.083 0.000 1.291 576 F HN 0.656 nan 8.300 nan 0.000 0.472 577 H N 1.504 120.730 119.070 0.260 0.000 2.865 577 H HA 0.347 4.907 4.556 0.007 0.000 0.362 577 H C -1.650 173.967 175.328 0.482 0.000 1.114 577 H CA -0.794 55.379 56.048 0.209 0.000 1.208 577 H CB 1.992 31.806 29.762 0.087 0.000 1.727 577 H HN 0.825 nan 8.280 nan 0.000 0.534 578 F N 3.497 123.682 119.950 0.392 0.000 2.504 578 F HA 0.148 4.677 4.527 0.004 0.000 0.369 578 F C -0.195 175.619 175.800 0.024 0.000 1.082 578 F CA 0.080 58.181 58.000 0.169 0.000 1.216 578 F CB 0.406 39.444 39.000 0.064 0.000 1.108 578 F HN 0.503 nan 8.300 nan 0.000 0.554 579 L N 3.683 124.437 121.223 -0.782 0.000 2.265 579 L HA 0.244 4.587 4.340 0.005 0.000 0.195 579 L C -0.035 176.096 176.870 -1.231 0.000 1.083 579 L CA 0.445 54.849 54.840 -0.728 0.000 0.798 579 L CB 0.018 41.880 42.059 -0.328 0.000 0.989 579 L HN 0.789 nan 8.230 nan 0.000 0.472 580 E N -0.805 118.569 120.200 -1.377 0.000 2.403 580 E HA 0.245 4.597 4.350 0.005 0.000 0.280 580 E C -1.643 174.725 176.600 -0.386 0.000 1.101 580 E CA -0.832 55.055 56.400 -0.855 0.000 0.856 580 E CB 1.505 30.989 29.700 -0.360 0.000 1.303 580 E HN -0.151 nan 8.360 nan 0.000 0.441 581 L N 2.682 123.888 121.223 -0.029 0.000 2.262 581 L HA 0.475 4.818 4.340 0.005 0.000 0.288 581 L C -0.962 175.873 176.870 -0.060 0.000 1.035 581 L CA -0.594 54.224 54.840 -0.037 0.000 0.820 581 L CB 0.543 42.592 42.059 -0.017 0.000 1.204 581 L HN 0.676 nan 8.230 nan 0.000 0.424 582 N N 7.564 126.217 118.700 -0.079 0.000 2.415 582 N HA 0.327 5.070 4.740 0.005 0.000 0.246 582 N C -2.212 173.303 175.510 0.008 0.000 1.078 582 N CA -1.968 51.063 53.050 -0.031 0.000 0.942 582 N CB 1.059 39.522 38.487 -0.039 0.000 1.140 582 N HN 0.415 nan 8.380 nan 0.000 0.501 583 P HA 0.114 nan 4.420 nan 0.000 0.235 583 P C -0.893 176.538 177.300 0.217 0.000 1.725 583 P CA 0.105 63.353 63.100 0.245 0.000 0.894 583 P CB -0.349 31.507 31.700 0.260 0.000 1.704 584 R N -1.629 118.949 120.500 0.130 0.000 2.733 584 R HA 0.526 4.869 4.340 0.005 0.000 0.272 584 R C -1.276 175.055 176.300 0.051 0.000 1.029 584 R CA -1.303 54.836 56.100 0.065 0.000 0.888 584 R CB 0.134 30.463 30.300 0.048 0.000 1.251 584 R HN -0.176 nan 8.270 nan 0.000 0.464 585 L N 1.129 122.368 121.223 0.025 0.000 2.461 585 L HA 0.222 4.565 4.340 0.005 0.000 0.272 585 L C -0.266 176.651 176.870 0.078 0.000 1.197 585 L CA 0.696 55.565 54.840 0.048 0.000 0.836 585 L CB 0.828 42.920 42.059 0.056 0.000 1.105 585 L HN 0.660 nan 8.230 nan 0.000 0.477 586 Q N 0.980 120.753 119.800 -0.046 0.000 2.297 586 Q HA 0.294 4.637 4.340 0.005 0.000 0.269 586 Q C 0.491 176.116 176.000 -0.625 0.000 1.051 586 Q CA -0.414 55.223 55.803 -0.277 0.000 0.869 586 Q CB 1.959 30.602 28.738 -0.157 0.000 1.346 586 Q HN 0.553 nan 8.270 nan 0.000 0.457 587 V N 1.713 120.933 119.914 -1.157 0.000 2.759 587 V HA -0.178 3.945 4.120 0.005 0.000 0.256 587 V C 0.533 176.332 176.094 -0.493 0.000 1.080 587 V CA 1.931 63.529 62.300 -1.169 0.000 1.101 587 V CB -0.043 31.294 31.823 -0.810 0.000 0.698 587 V HN 0.750 nan 8.190 nan 0.000 0.477 588 E N -0.253 119.747 120.200 -0.333 0.000 2.494 588 E HA -0.069 4.283 4.350 0.005 0.000 0.193 588 E C 1.813 178.351 176.600 -0.104 0.000 1.074 588 E CA 0.515 56.827 56.400 -0.147 0.000 0.867 588 E CB -0.355 29.291 29.700 -0.089 0.000 0.924 588 E HN 0.910 nan 8.360 nan 0.000 0.502 589 H N -1.234 117.766 119.070 -0.117 0.000 2.457 589 H HA 0.014 4.573 4.556 0.004 0.000 0.297 589 H C -1.033 174.268 175.328 -0.044 0.000 1.092 589 H CA 0.620 56.637 56.048 -0.052 0.000 1.309 589 H CB -1.405 28.343 29.762 -0.023 0.000 1.382 589 H HN 0.147 nan 8.280 nan 0.000 0.535 590 P HA -0.086 nan 4.420 nan 0.000 0.219 590 P C 1.582 178.809 177.300 -0.122 0.000 1.146 590 P CA 1.306 64.186 63.100 -0.367 0.000 0.808 590 P CB -0.218 31.034 31.700 -0.747 0.000 0.779 591 C N -1.274 117.978 119.300 -0.080 0.000 2.393 591 C HA -0.152 4.310 4.460 0.005 0.000 0.276 591 C C 2.699 177.738 174.990 0.081 0.000 1.215 591 C CA 1.883 60.946 59.018 0.076 0.000 1.743 591 C CB -1.898 25.895 27.740 0.087 0.000 2.044 591 C HN 0.290 nan 8.230 nan 0.000 0.464 592 T N 0.530 115.130 114.554 0.078 0.000 2.777 592 T HA -0.153 4.200 4.350 0.005 0.000 0.266 592 T C 1.639 176.413 174.700 0.123 0.000 1.040 592 T CA 1.414 63.583 62.100 0.114 0.000 1.141 592 T CB -0.340 68.608 68.868 0.133 0.000 0.868 592 T HN 0.653 nan 8.240 nan 0.000 0.444 593 E N 0.617 120.880 120.200 0.105 0.000 2.110 593 E HA -0.101 4.252 4.350 0.005 0.000 0.193 593 E C 2.267 178.904 176.600 0.061 0.000 0.988 593 E CA 0.910 57.363 56.400 0.087 0.000 0.804 593 E CB -0.137 29.608 29.700 0.076 0.000 0.745 593 E HN 0.342 nan 8.360 nan 0.000 0.458 594 M N 0.425 120.070 119.600 0.076 0.000 2.099 594 M HA -0.106 4.377 4.480 0.005 0.000 0.262 594 M C 2.624 178.985 176.300 0.102 0.000 1.067 594 M CA 1.316 56.660 55.300 0.073 0.000 1.124 594 M CB -0.763 31.979 32.600 0.236 0.000 1.353 594 M HN 0.208 nan 8.290 nan 0.000 0.410 595 I N -2.654 117.990 120.570 0.122 0.000 2.761 595 I HA 0.061 4.233 4.170 0.005 0.000 0.261 595 I C 1.911 178.064 176.117 0.060 0.000 1.198 595 I CA 1.051 62.390 61.300 0.065 0.000 1.482 595 I CB -0.533 37.400 38.000 -0.113 0.000 1.100 595 I HN 0.062 nan 8.210 nan 0.000 0.445 596 A N 0.347 123.259 122.820 0.153 0.000 2.348 596 A HA 0.064 4.387 4.320 0.005 0.000 0.224 596 A C 0.859 178.528 177.584 0.142 0.000 1.227 596 A CA 0.323 52.512 52.037 0.253 0.000 0.885 596 A CB -0.259 18.928 19.000 0.313 0.000 0.933 596 A HN 0.483 nan 8.150 nan 0.000 0.506 597 D N -0.382 120.065 120.400 0.078 0.000 2.697 597 D HA -0.132 4.511 4.640 0.005 0.000 0.235 597 D C -0.745 175.581 176.300 0.042 0.000 1.167 597 D CA 0.864 54.883 54.000 0.031 0.000 0.656 597 D CB -1.399 39.409 40.800 0.013 0.000 1.025 597 D HN 0.170 nan 8.370 nan 0.000 0.419 598 V N 1.916 121.863 119.914 0.055 0.000 2.487 598 V HA 0.296 4.418 4.120 0.005 0.000 0.298 598 V C 0.539 176.655 176.094 0.037 0.000 1.028 598 V CA -1.092 61.236 62.300 0.046 0.000 0.860 598 V CB 1.821 33.680 31.823 0.061 0.000 0.991 598 V HN 0.289 nan 8.190 nan 0.000 0.427 599 N N 4.523 123.232 118.700 0.016 0.000 2.402 599 N HA 0.234 4.976 4.740 0.005 0.000 0.252 599 N C 0.674 176.174 175.510 -0.017 0.000 1.118 599 N CA 0.110 53.165 53.050 0.009 0.000 0.945 599 N CB 1.046 39.538 38.487 0.009 0.000 1.147 599 N HN 0.680 nan 8.380 nan 0.000 0.495 600 L N 5.027 126.266 121.223 0.027 0.000 2.095 600 L HA 0.035 4.378 4.340 0.005 0.000 0.204 600 L C -0.681 176.171 176.870 -0.030 0.000 1.080 600 L CA 0.869 55.712 54.840 0.005 0.000 0.759 600 L CB -0.867 41.213 42.059 0.035 0.000 0.914 600 L HN 0.433 nan 8.230 nan 0.000 0.439 601 P HA -0.148 nan 4.420 nan 0.000 0.217 601 P C 1.341 178.556 177.300 -0.141 0.000 1.150 601 P CA 1.583 64.650 63.100 -0.055 0.000 0.832 601 P CB 0.030 31.640 31.700 -0.151 0.000 0.787 602 A N -0.186 122.514 122.820 -0.200 0.000 1.969 602 A HA -0.010 4.313 4.320 0.005 0.000 0.218 602 A C 2.253 179.514 177.584 -0.539 0.000 1.169 602 A CA 1.718 53.482 52.037 -0.455 0.000 0.635 602 A CB -1.457 17.212 19.000 -0.551 0.000 0.810 602 A HN 0.182 nan 8.150 nan 0.000 0.445 603 A N -0.602 122.033 122.820 -0.309 0.000 1.930 603 A HA -0.166 4.157 4.320 0.005 0.000 0.217 603 A C 2.092 179.576 177.584 -0.167 0.000 1.175 603 A CA 1.495 53.396 52.037 -0.228 0.000 0.627 603 A CB -0.503 18.428 19.000 -0.115 0.000 0.815 603 A HN 0.621 nan 8.150 nan 0.000 0.443 604 Q N -1.059 118.671 119.800 -0.115 0.000 2.096 604 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 604 Q C 2.088 178.035 176.000 -0.090 0.000 0.982 604 Q CA 1.538 57.301 55.803 -0.067 0.000 0.850 604 Q CB -0.340 28.414 28.738 0.026 0.000 0.901 604 Q HN 0.607 nan 8.270 nan 0.000 0.422 605 L N 0.863 121.999 121.223 -0.146 0.000 2.017 605 L HA -0.217 4.126 4.340 0.005 0.000 0.208 605 L C 2.074 178.862 176.870 -0.138 0.000 1.073 605 L CA 1.836 56.590 54.840 -0.143 0.000 0.745 605 L CB -0.381 41.551 42.059 -0.211 0.000 0.894 605 L HN 0.154 nan 8.230 nan 0.000 0.432 606 Q N -0.555 119.097 119.800 -0.247 0.000 2.124 606 Q HA -0.186 4.156 4.340 0.005 0.000 0.202 606 Q C 2.298 178.321 176.000 0.037 0.000 0.977 606 Q CA 2.033 57.797 55.803 -0.065 0.000 0.850 606 Q CB -0.244 28.417 28.738 -0.129 0.000 0.901 606 Q HN 0.581 nan 8.270 nan 0.000 0.429 607 I N 0.577 121.136 120.570 -0.019 0.000 2.226 607 I HA -0.258 3.915 4.170 0.005 0.000 0.245 607 I C 2.335 178.449 176.117 -0.005 0.000 1.100 607 I CA 0.894 62.195 61.300 0.002 0.000 1.374 607 I CB -0.312 37.669 38.000 -0.032 0.000 1.057 607 I HN 0.159 nan 8.210 nan 0.000 0.413 608 A N 0.293 123.100 122.820 -0.020 0.000 2.019 608 A HA -0.154 4.169 4.320 0.005 0.000 0.219 608 A C 2.222 179.826 177.584 0.033 0.000 1.164 608 A CA 1.346 53.377 52.037 -0.010 0.000 0.644 608 A CB -0.532 18.459 19.000 -0.015 0.000 0.805 608 A HN 0.400 nan 8.150 nan 0.000 0.449 609 M N -1.286 118.359 119.600 0.074 0.000 2.618 609 M HA 0.156 4.639 4.480 0.005 0.000 0.240 609 M C 1.298 177.672 176.300 0.122 0.000 1.123 609 M CA 0.791 56.162 55.300 0.119 0.000 1.060 609 M CB 0.185 32.912 32.600 0.210 0.000 1.535 609 M HN 0.621 nan 8.290 nan 0.000 0.507 610 G N 0.532 109.397 108.800 0.109 0.000 2.157 610 G HA2 -0.187 3.775 3.960 0.005 0.000 0.239 610 G HA3 -0.187 3.775 3.960 0.005 0.000 0.239 610 G C -0.002 175.067 174.900 0.281 0.000 0.982 610 G CA -0.350 44.851 45.100 0.167 0.000 0.650 610 G HN 0.294 nan 8.290 nan 0.000 0.527 611 V N 2.982 123.016 119.914 0.200 0.000 2.555 611 V HA 0.399 4.522 4.120 0.005 0.000 0.286 611 V C -0.951 175.273 176.094 0.217 0.000 1.044 611 V CA -0.992 61.413 62.300 0.175 0.000 1.026 611 V CB 1.166 33.086 31.823 0.162 0.000 0.981 611 V HN 0.255 nan 8.190 nan 0.000 0.480 612 P HA 0.210 nan 4.420 nan 0.000 0.274 612 P C 1.033 178.371 177.300 0.062 0.000 1.237 612 P CA -0.353 62.831 63.100 0.140 0.000 0.793 612 P CB 1.096 32.728 31.700 -0.114 0.000 0.977 613 L N 1.006 122.334 121.223 0.175 0.000 2.042 613 L HA -0.204 4.139 4.340 0.005 0.000 0.210 613 L C 2.485 179.489 176.870 0.225 0.000 1.076 613 L CA 1.643 56.581 54.840 0.165 0.000 0.749 613 L CB -1.156 40.995 42.059 0.154 0.000 0.893 613 L HN 0.620 nan 8.230 nan 0.000 0.432 614 H N -0.768 118.464 119.070 0.271 0.000 2.563 614 H HA 0.020 4.578 4.556 0.004 0.000 0.272 614 H C 1.262 176.700 175.328 0.183 0.000 1.005 614 H CA 0.249 56.432 56.048 0.224 0.000 1.171 614 H CB -0.037 29.775 29.762 0.084 0.000 1.351 614 H HN 0.259 nan 8.280 nan 0.000 0.602 615 R N 0.802 121.217 120.500 -0.141 0.000 2.397 615 R HA 0.298 4.640 4.340 0.005 0.000 0.241 615 R C 0.298 176.761 176.300 0.272 0.000 0.914 615 R CA -0.266 55.878 56.100 0.073 0.000 1.071 615 R CB 0.554 30.860 30.300 0.010 0.000 1.116 615 R HN 0.279 nan 8.270 nan 0.000 0.524 616 L N 2.148 123.480 121.223 0.181 0.000 2.325 616 L HA 0.163 4.506 4.340 0.005 0.000 0.284 616 L C 1.880 178.839 176.870 0.148 0.000 1.089 616 L CA -0.077 54.861 54.840 0.164 0.000 0.836 616 L CB 0.916 43.025 42.059 0.082 0.000 1.184 616 L HN -0.009 nan 8.230 nan 0.000 0.444 617 K N 2.262 122.752 120.400 0.150 0.000 2.074 617 K HA -0.218 4.104 4.320 0.005 0.000 0.209 617 K C 0.943 177.528 176.600 -0.025 0.000 1.048 617 K CA 1.870 58.144 56.287 -0.022 0.000 0.926 617 K CB 0.246 32.602 32.500 -0.239 0.000 0.713 617 K HN 0.644 nan 8.250 nan 0.000 0.444 618 D N 0.729 121.141 120.400 0.019 0.000 2.178 618 D HA -0.135 4.507 4.640 0.005 0.000 0.201 618 D C 1.895 178.239 176.300 0.075 0.000 0.980 618 D CA 0.766 54.785 54.000 0.030 0.000 0.842 618 D CB 0.017 40.836 40.800 0.031 0.000 0.948 618 D HN 0.245 nan 8.370 nan 0.000 0.472 619 I N 0.719 121.348 120.570 0.098 0.000 2.286 619 I HA -0.112 4.061 4.170 0.005 0.000 0.245 619 I C 2.315 178.588 176.117 0.260 0.000 1.104 619 I CA 0.762 62.161 61.300 0.165 0.000 1.397 619 I CB -0.633 37.437 38.000 0.116 0.000 1.072 619 I HN -0.003 nan 8.210 nan 0.000 0.417 620 R N 0.560 121.175 120.500 0.190 0.000 2.081 620 R HA -0.123 4.220 4.340 0.005 0.000 0.235 620 R C 2.325 178.717 176.300 0.153 0.000 1.131 620 R CA 1.183 57.391 56.100 0.180 0.000 0.960 620 R CB -0.369 29.989 30.300 0.097 0.000 0.856 620 R HN 0.328 nan 8.270 nan 0.000 0.436 621 L N 0.513 121.783 121.223 0.078 0.000 2.156 621 L HA -0.142 4.201 4.340 0.005 0.000 0.208 621 L C 2.412 179.332 176.870 0.083 0.000 1.095 621 L CA 0.395 55.263 54.840 0.046 0.000 0.770 621 L CB -0.365 41.688 42.059 -0.010 0.000 0.914 621 L HN 0.183 nan 8.230 nan 0.000 0.439 622 L N -0.850 120.449 121.223 0.127 0.000 2.079 622 L HA -0.227 4.116 4.340 0.005 0.000 0.210 622 L C 1.710 178.583 176.870 0.006 0.000 1.081 622 L CA 1.904 56.803 54.840 0.099 0.000 0.752 622 L CB -0.535 41.616 42.059 0.154 0.000 0.896 622 L HN 0.130 nan 8.230 nan 0.000 0.433 623 Y N 0.239 120.600 120.300 0.101 0.000 2.495 623 Y HA 0.390 4.942 4.550 0.004 0.000 0.293 623 Y C 1.670 177.613 175.900 0.071 0.000 1.186 623 Y CA 0.102 58.266 58.100 0.107 0.000 1.266 623 Y CB -0.248 38.315 38.460 0.171 0.000 1.101 623 Y HN 0.291 nan 8.280 nan 0.000 0.517 624 G N 0.215 109.080 108.800 0.110 0.000 2.198 624 G HA2 -0.248 3.714 3.960 0.005 0.000 0.260 624 G HA3 -0.248 3.714 3.960 0.005 0.000 0.260 624 G C 0.120 175.065 174.900 0.076 0.000 1.025 624 G CA 0.190 45.333 45.100 0.071 0.000 0.769 624 G HN 0.276 nan 8.290 nan 0.000 0.507 625 E N 0.138 120.395 120.200 0.095 0.000 2.284 625 E HA 0.585 4.938 4.350 0.005 0.000 0.255 625 E C 0.911 177.531 176.600 0.033 0.000 1.052 625 E CA 0.006 56.447 56.400 0.069 0.000 0.904 625 E CB 0.915 30.668 29.700 0.088 0.000 1.217 625 E HN 0.524 nan 8.360 nan 0.000 0.438 626 S N 0.731 116.447 115.700 0.027 0.000 2.579 626 S HA 0.096 4.569 4.470 0.005 0.000 0.275 626 S C -1.730 172.836 174.600 -0.057 0.000 1.345 626 S CA -0.939 57.262 58.200 0.002 0.000 1.031 626 S CB 0.726 63.948 63.200 0.037 0.000 0.892 626 S HN 0.285 nan 8.310 nan 0.000 0.529 627 P HA 0.003 nan 4.420 nan 0.000 0.219 627 P C 0.070 177.049 177.300 -0.535 0.000 1.150 627 P CA 1.234 64.018 63.100 -0.526 0.000 0.814 627 P CB -0.104 31.078 31.700 -0.863 0.000 0.787 628 W N 0.076 121.481 121.300 0.174 0.000 2.818 628 W HA 0.462 5.125 4.660 0.005 0.000 0.403 628 W C 1.092 177.664 176.519 0.087 0.000 0.991 628 W CA -0.680 56.785 57.345 0.200 0.000 1.925 628 W CB -0.024 29.565 29.460 0.215 0.000 1.166 628 W HN -0.148 nan 8.180 nan 0.000 0.605 629 G N 0.842 109.763 108.800 0.201 0.000 2.667 629 G HA2 0.273 4.235 3.960 0.005 0.000 0.250 629 G HA3 0.273 4.235 3.960 0.005 0.000 0.250 629 G C 0.708 175.692 174.900 0.139 0.000 1.212 629 G CA 0.307 45.486 45.100 0.131 0.000 0.874 629 G HN 0.280 nan 8.290 nan 0.000 0.561 630 V N -2.308 117.668 119.914 0.103 0.000 3.556 630 V HA 0.266 4.389 4.120 0.005 0.000 0.287 630 V C 1.104 177.305 176.094 0.179 0.000 1.422 630 V CA 0.744 63.120 62.300 0.125 0.000 1.038 630 V CB -0.514 31.339 31.823 0.051 0.000 0.850 630 V HN 0.829 nan 8.190 nan 0.000 0.437 631 T N 0.141 114.750 114.554 0.093 0.000 2.897 631 T HA 0.545 4.898 4.350 0.005 0.000 0.294 631 T C -2.340 172.290 174.700 -0.117 0.000 1.004 631 T CA -1.478 60.613 62.100 -0.014 0.000 1.106 631 T CB 0.803 69.648 68.868 -0.038 0.000 0.949 631 T HN 0.258 nan 8.240 nan 0.000 0.520 632 P HA 0.251 nan 4.420 nan 0.000 0.269 632 P C -0.582 176.474 177.300 -0.406 0.000 1.211 632 P CA -0.152 62.538 63.100 -0.684 0.000 0.781 632 P CB 0.325 31.692 31.700 -0.556 0.000 0.877 633 I N 0.157 120.405 120.570 -0.535 0.000 2.509 633 I HA 0.161 4.334 4.170 0.005 0.000 0.293 633 I C -0.037 175.565 176.117 -0.858 0.000 1.020 633 I CA -0.752 60.175 61.300 -0.622 0.000 1.088 633 I CB 1.927 39.500 38.000 -0.712 0.000 1.267 633 I HN 0.116 nan 8.210 nan 0.000 0.430 634 S N 5.289 120.683 115.700 -0.509 0.000 2.429 634 S HA 0.204 4.677 4.470 0.005 0.000 0.292 634 S C 0.473 174.844 174.600 -0.382 0.000 1.183 634 S CA -0.170 57.806 58.200 -0.372 0.000 1.088 634 S CB -0.316 62.796 63.200 -0.146 0.000 1.018 634 S HN 0.408 nan 8.310 nan 0.000 0.511 635 F N 1.153 121.000 119.950 -0.171 0.000 2.692 635 F HA 0.149 4.679 4.527 0.005 0.000 0.303 635 F C 1.689 177.480 175.800 -0.015 0.000 1.114 635 F CA -0.114 57.757 58.000 -0.215 0.000 1.361 635 F CB 0.109 38.947 39.000 -0.269 0.000 1.063 635 F HN 0.540 nan 8.300 nan 0.000 0.550 636 E N -0.972 119.301 120.200 0.120 0.000 2.391 636 E HA 0.107 4.459 4.350 0.005 0.000 0.206 636 E C 0.573 177.224 176.600 0.085 0.000 0.851 636 E CA 0.370 56.827 56.400 0.095 0.000 1.059 636 E CB 0.508 30.239 29.700 0.052 0.000 1.065 636 E HN 0.093 nan 8.360 nan 0.000 0.512 643 L N 1.333 122.660 121.223 0.172 0.000 2.317 643 L HA 0.806 5.149 4.340 0.005 0.000 0.281 643 L C 0.702 177.626 176.870 0.090 0.000 1.024 643 L CA -1.093 53.844 54.840 0.162 0.000 0.810 643 L CB 1.797 43.892 42.059 0.059 0.000 1.240 643 L HN 0.661 nan 8.230 nan 0.000 0.427 644 A N 3.093 125.734 122.820 -0.298 0.000 2.540 644 A HA 0.103 4.426 4.320 0.005 0.000 0.239 644 A C 0.345 177.797 177.584 -0.219 0.000 1.061 644 A CA 0.029 51.634 52.037 -0.719 0.000 0.758 644 A CB -0.054 18.379 19.000 -0.945 0.000 0.991 644 A HN 0.808 nan 8.150 nan 0.000 0.502 645 R N 2.602 123.048 120.500 -0.091 0.000 2.308 645 R HA 0.413 4.756 4.340 0.005 0.000 0.325 645 R C 1.210 177.697 176.300 0.311 0.000 1.161 645 R CA 1.096 57.270 56.100 0.123 0.000 1.022 645 R CB -0.547 29.834 30.300 0.135 0.000 1.091 645 R HN 1.525 nan 8.270 nan 0.000 0.497 646 G N 2.298 111.212 108.800 0.190 0.000 2.574 646 G HA2 -0.361 3.602 3.960 0.005 0.000 0.282 646 G HA3 -0.361 3.602 3.960 0.005 0.000 0.282 646 G C -0.758 174.042 174.900 -0.167 0.000 1.257 646 G CA 0.357 45.414 45.100 -0.072 0.000 0.956 646 G HN 0.779 nan 8.290 nan 0.000 0.560 647 H N -2.252 116.479 119.070 -0.564 0.000 2.974 647 H HA 0.608 5.167 4.556 0.004 0.000 0.366 647 H C -0.920 174.249 175.328 -0.264 0.000 1.155 647 H CA -0.270 55.571 56.048 -0.345 0.000 1.186 647 H CB 2.106 31.672 29.762 -0.326 0.000 1.799 647 H HN 0.571 nan 8.280 nan 0.000 0.541 648 V N 5.539 125.376 119.914 -0.129 0.000 2.540 648 V HA 0.349 4.471 4.120 0.005 0.000 0.302 648 V C -0.600 175.538 176.094 0.073 0.000 1.035 648 V CA -0.781 61.566 62.300 0.079 0.000 0.873 648 V CB 1.744 33.673 31.823 0.177 0.000 0.992 648 V HN 0.586 nan 8.190 nan 0.000 0.428 649 I N 3.751 124.390 120.570 0.116 0.000 2.354 649 I HA 0.680 4.853 4.170 0.005 0.000 0.292 649 I C 0.363 176.490 176.117 0.017 0.000 0.989 649 I CA -0.430 60.928 61.300 0.096 0.000 1.188 649 I CB 1.539 39.601 38.000 0.103 0.000 1.342 649 I HN 0.714 nan 8.210 nan 0.000 0.457 650 A N 5.559 128.373 122.820 -0.010 0.000 2.303 650 A HA 0.863 5.186 4.320 0.005 0.000 0.320 650 A C -0.273 177.226 177.584 -0.142 0.000 1.192 650 A CA -0.522 51.405 52.037 -0.183 0.000 0.821 650 A CB 1.130 20.046 19.000 -0.140 0.000 1.188 650 A HN 0.814 nan 8.150 nan 0.000 0.492 651 A N 2.682 125.368 122.820 -0.222 0.000 2.318 651 A HA 0.672 4.995 4.320 0.005 0.000 0.317 651 A C 0.165 177.616 177.584 -0.222 0.000 1.159 651 A CA -0.714 51.224 52.037 -0.166 0.000 0.799 651 A CB 0.560 19.456 19.000 -0.173 0.000 1.194 651 A HN 0.929 nan 8.150 nan 0.000 0.479 652 R N 2.781 123.152 120.500 -0.214 0.000 2.401 652 R HA 0.394 4.736 4.340 0.005 0.000 0.299 652 R C -0.338 175.803 176.300 -0.265 0.000 1.064 652 R CA 0.084 55.938 56.100 -0.410 0.000 1.000 652 R CB -0.048 30.084 30.300 -0.281 0.000 0.973 652 R HN 0.739 nan 8.270 nan 0.000 0.438 653 I N -0.044 120.348 120.570 -0.297 0.000 2.797 653 I HA 0.671 4.844 4.170 0.005 0.000 0.307 653 I C -0.327 175.706 176.117 -0.139 0.000 1.033 653 I CA -0.792 60.399 61.300 -0.181 0.000 1.071 653 I CB 2.363 40.259 38.000 -0.174 0.000 1.255 653 I HN 0.510 nan 8.210 nan 0.000 0.445 668 T N 0.976 115.573 114.554 0.073 0.000 2.907 668 T HA 0.529 4.882 4.350 0.005 0.000 0.298 668 T C -0.252 174.417 174.700 -0.052 0.000 1.017 668 T CA 0.183 62.290 62.100 0.012 0.000 1.118 668 T CB 1.292 70.152 68.868 -0.013 0.000 0.948 668 T HN 0.153 nan 8.240 nan 0.000 0.531 669 V N 5.045 124.910 119.914 -0.082 0.000 2.569 669 V HA 0.411 4.534 4.120 0.005 0.000 0.301 669 V C -0.585 175.381 176.094 -0.213 0.000 1.044 669 V CA -0.830 61.397 62.300 -0.122 0.000 0.874 669 V CB 1.780 33.575 31.823 -0.046 0.000 1.002 669 V HN 0.781 nan 8.190 nan 0.000 0.424 670 Q N 3.189 122.714 119.800 -0.458 0.000 2.333 670 Q HA 0.522 4.865 4.340 0.005 0.000 0.265 670 Q C -0.476 175.352 176.000 -0.286 0.000 0.989 670 Q CA -0.392 55.124 55.803 -0.479 0.000 0.842 670 Q CB 1.526 29.762 28.738 -0.836 0.000 1.262 670 Q HN 0.732 nan 8.270 nan 0.000 0.451 671 E N 2.238 122.397 120.200 -0.069 0.000 2.392 671 E HA 0.175 4.527 4.350 0.005 0.000 0.264 671 E C -0.524 176.111 176.600 0.058 0.000 1.024 671 E CA 0.029 56.470 56.400 0.068 0.000 0.903 671 E CB 0.558 30.308 29.700 0.084 0.000 0.963 671 E HN 0.572 nan 8.360 nan 0.000 0.432 672 L N 3.078 124.369 121.223 0.112 0.000 2.326 672 L HA 0.235 4.577 4.340 0.005 0.000 0.278 672 L C 0.020 176.755 176.870 -0.224 0.000 1.092 672 L CA -0.464 54.350 54.840 -0.042 0.000 0.810 672 L CB 0.658 42.702 42.059 -0.025 0.000 1.153 672 L HN 0.482 nan 8.230 nan 0.000 0.439 673 N N 4.655 123.093 118.700 -0.437 0.000 2.767 673 N HA 0.250 4.993 4.740 0.005 0.000 0.238 673 N C -1.091 174.135 175.510 -0.474 0.000 1.083 673 N CA -0.044 52.814 53.050 -0.320 0.000 0.964 673 N CB 0.391 38.769 38.487 -0.182 0.000 1.252 673 N HN 0.318 nan 8.380 nan 0.000 0.512 674 F N 0.749 120.764 119.950 0.108 0.000 2.361 674 F HA 0.352 4.882 4.527 0.004 0.000 0.364 674 F C 1.844 177.690 175.800 0.077 0.000 1.120 674 F CA -0.803 57.253 58.000 0.094 0.000 1.102 674 F CB 1.835 40.904 39.000 0.115 0.000 1.183 674 F HN 0.212 nan 8.300 nan 0.000 0.476 675 R N 0.693 121.322 120.500 0.215 0.000 2.112 675 R HA -0.000 4.343 4.340 0.005 0.000 0.216 675 R C 1.395 177.779 176.300 0.140 0.000 1.080 675 R CA 0.980 57.164 56.100 0.141 0.000 0.996 675 R CB 0.256 30.610 30.300 0.091 0.000 0.902 675 R HN 0.584 nan 8.270 nan 0.000 0.449 676 S N -0.418 115.378 115.700 0.160 0.000 2.497 676 S HA 0.145 4.618 4.470 0.005 0.000 0.221 676 S C 0.275 174.935 174.600 0.101 0.000 1.037 676 S CA -0.240 58.026 58.200 0.110 0.000 0.920 676 S CB 0.815 64.069 63.200 0.090 0.000 0.800 676 S HN 0.141 nan 8.310 nan 0.000 0.505 677 S N 2.141 117.914 115.700 0.123 0.000 2.562 677 S HA 0.384 4.856 4.470 0.005 0.000 0.275 677 S C 0.596 175.250 174.600 0.091 0.000 1.281 677 S CA -0.679 57.543 58.200 0.036 0.000 1.045 677 S CB 1.181 64.289 63.200 -0.154 0.000 0.962 677 S HN 0.116 nan 8.310 nan 0.000 0.503 678 K N 1.837 122.285 120.400 0.080 0.000 2.214 678 K HA 0.195 4.518 4.320 0.005 0.000 0.210 678 K C 0.392 177.093 176.600 0.168 0.000 1.036 678 K CA 0.527 56.888 56.287 0.122 0.000 0.958 678 K CB -0.469 32.096 32.500 0.107 0.000 0.973 678 K HN 0.408 nan 8.250 nan 0.000 0.466 679 N N 1.646 120.465 118.700 0.199 0.000 2.389 679 N HA 0.069 4.812 4.740 0.005 0.000 0.237 679 N C -0.695 175.075 175.510 0.433 0.000 1.148 679 N CA 0.111 53.350 53.050 0.315 0.000 0.854 679 N CB 0.617 39.368 38.487 0.439 0.000 1.115 679 N HN -0.109 nan 8.380 nan 0.000 0.492 680 V N 0.919 121.040 119.914 0.346 0.000 2.680 680 V HA 0.614 4.737 4.120 0.005 0.000 0.309 680 V C -0.572 175.897 176.094 0.625 0.000 1.052 680 V CA -0.901 61.591 62.300 0.319 0.000 0.908 680 V CB 1.714 33.413 31.823 -0.207 0.000 1.001 680 V HN 0.378 nan 8.190 nan 0.000 0.431 681 W N 2.840 124.333 121.300 0.323 0.000 3.018 681 W HA 0.953 5.616 4.660 0.005 0.000 0.352 681 W C -0.229 176.593 176.519 0.506 0.000 1.230 681 W CA -0.235 57.369 57.345 0.433 0.000 1.162 681 W CB 1.469 31.107 29.460 0.297 0.000 1.483 681 W HN 0.958 nan 8.180 nan 0.000 0.584 682 G N 0.177 109.295 108.800 0.529 0.000 2.340 682 G HA2 0.511 4.474 3.960 0.005 0.000 0.299 682 G HA3 0.511 4.474 3.960 0.005 0.000 0.299 682 G C -2.190 172.958 174.900 0.414 0.000 1.291 682 G CA -0.306 45.016 45.100 0.370 0.000 0.841 682 G HN 1.565 nan 8.290 nan 0.000 0.500 683 Y N -1.467 118.974 120.300 0.235 0.000 2.638 683 Y HA 0.852 5.405 4.550 0.004 0.000 0.335 683 Y C -1.241 174.782 175.900 0.206 0.000 1.155 683 Y CA -2.288 55.906 58.100 0.156 0.000 1.046 683 Y CB 1.295 39.837 38.460 0.138 0.000 1.303 683 Y HN 1.298 nan 8.280 nan 0.000 0.460 684 F N 0.013 119.943 119.950 -0.034 0.000 2.629 684 F HA 0.953 5.482 4.527 0.004 0.000 0.316 684 F C -1.031 174.776 175.800 0.012 0.000 1.081 684 F CA -0.870 57.053 58.000 -0.128 0.000 0.954 684 F CB 1.910 40.796 39.000 -0.190 0.000 1.337 684 F HN 0.838 nan 8.300 nan 0.000 0.474 685 S N 0.482 116.108 115.700 -0.122 0.000 2.579 685 S HA 0.876 5.349 4.470 0.005 0.000 0.272 685 S C -1.476 172.847 174.600 -0.462 0.000 1.141 685 S CA -0.720 57.324 58.200 -0.260 0.000 0.843 685 S CB 1.455 64.586 63.200 -0.115 0.000 1.122 685 S HN 0.791 nan 8.310 nan 0.000 0.468 700 F N -1.327 118.678 119.950 0.091 0.000 2.578 700 F HA 0.987 5.517 4.527 0.005 0.000 0.311 700 F C 0.052 175.861 175.800 0.014 0.000 1.094 700 F CA -0.587 57.417 58.000 0.006 0.000 0.923 700 F CB 1.797 40.802 39.000 0.008 0.000 1.230 700 F HN 0.618 nan 8.300 nan 0.000 0.450 701 G N 0.688 109.451 108.800 -0.062 0.000 2.731 701 G HA2 0.592 4.555 3.960 0.005 0.000 0.309 701 G HA3 0.592 4.555 3.960 0.005 0.000 0.309 701 G C -2.459 172.036 174.900 -0.675 0.000 1.273 701 G CA -0.924 43.928 45.100 -0.414 0.000 0.798 701 G HN 0.833 nan 8.290 nan 0.000 0.509 702 H N -2.162 116.421 119.070 -0.811 0.000 2.768 702 H HA 0.595 5.153 4.556 0.004 0.000 0.371 702 H C -0.773 174.175 175.328 -0.632 0.000 1.151 702 H CA -0.375 55.277 56.048 -0.660 0.000 1.165 702 H CB 1.967 31.240 29.762 -0.816 0.000 1.722 702 H HN 0.612 nan 8.280 nan 0.000 0.543 703 C N 2.633 121.677 119.300 -0.427 0.000 2.376 703 C HA 0.532 4.994 4.460 0.005 0.000 0.335 703 C C -0.598 174.004 174.990 -0.647 0.000 1.229 703 C CA -0.746 58.059 59.018 -0.355 0.000 1.867 703 C CB -0.639 27.017 27.740 -0.139 0.000 2.319 703 C HN 0.592 nan 8.230 nan 0.000 0.515 704 F N 1.461 121.067 119.950 -0.574 0.000 2.507 704 F HA 0.543 5.072 4.527 0.004 0.000 0.325 704 F C 0.429 175.837 175.800 -0.654 0.000 1.116 704 F CA -0.206 57.292 58.000 -0.838 0.000 0.930 704 F CB 1.619 39.552 39.000 -1.777 0.000 1.146 704 F HN 0.502 nan 8.300 nan 0.000 0.447 705 S N 3.583 119.230 115.700 -0.088 0.000 2.561 705 S HA 0.467 4.940 4.470 0.005 0.000 0.303 705 S C -1.626 173.137 174.600 0.272 0.000 1.110 705 S CA -0.454 57.807 58.200 0.101 0.000 1.034 705 S CB 0.566 63.771 63.200 0.009 0.000 1.010 705 S HN 0.617 nan 8.310 nan 0.000 0.482 706 W N 4.241 125.698 121.300 0.262 0.000 2.551 706 W HA 0.734 5.397 4.660 0.005 0.000 0.330 706 W C 0.014 176.617 176.519 0.140 0.000 1.063 706 W CA -0.085 57.398 57.345 0.231 0.000 1.222 706 W CB 1.374 31.003 29.460 0.282 0.000 1.349 706 W HN 0.865 nan 8.180 nan 0.000 0.536 707 G N 2.724 111.005 108.800 -0.864 0.000 2.694 707 G HA2 0.169 4.132 3.960 0.005 0.000 0.290 707 G HA3 0.169 4.132 3.960 0.005 0.000 0.290 707 G C -0.146 173.784 174.900 -1.615 0.000 1.386 707 G CA -0.551 43.965 45.100 -0.973 0.000 0.872 707 G HN 0.551 nan 8.290 nan 0.000 0.475 708 E N -0.524 119.100 120.200 -0.959 0.000 2.204 708 E HA -0.091 4.262 4.350 0.005 0.000 0.195 708 E C 0.508 176.882 176.600 -0.376 0.000 0.990 708 E CA 1.326 57.396 56.400 -0.550 0.000 0.821 708 E CB 0.032 29.631 29.700 -0.169 0.000 0.750 708 E HN 0.554 nan 8.360 nan 0.000 0.477 709 N N -1.465 117.020 118.700 -0.358 0.000 2.902 709 N HA 0.124 4.867 4.740 0.005 0.000 0.268 709 N C 0.198 175.477 175.510 -0.385 0.000 1.450 709 N CA -0.754 52.121 53.050 -0.292 0.000 0.819 709 N CB 0.709 39.066 38.487 -0.217 0.000 1.540 709 N HN -0.280 nan 8.380 nan 0.000 0.545 710 R N -0.165 119.990 120.500 -0.574 0.000 2.091 710 R HA -0.182 4.161 4.340 0.005 0.000 0.238 710 R C 1.484 177.552 176.300 -0.387 0.000 1.136 710 R CA 1.936 57.550 56.100 -0.811 0.000 0.959 710 R CB -0.149 29.596 30.300 -0.925 0.000 0.856 710 R HN 0.825 nan 8.270 nan 0.000 0.437 711 E N 0.281 120.312 120.200 -0.282 0.000 2.058 711 E HA -0.266 4.087 4.350 0.005 0.000 0.194 711 E C 1.839 178.354 176.600 -0.143 0.000 0.997 711 E CA 1.581 57.874 56.400 -0.177 0.000 0.801 711 E CB -0.070 29.545 29.700 -0.141 0.000 0.746 711 E HN 0.428 nan 8.360 nan 0.000 0.450 712 E N -0.246 119.855 120.200 -0.164 0.000 2.106 712 E HA -0.186 4.167 4.350 0.005 0.000 0.192 712 E C 1.955 178.481 176.600 -0.123 0.000 0.984 712 E CA 0.834 57.155 56.400 -0.133 0.000 0.806 712 E CB -0.122 29.483 29.700 -0.158 0.000 0.750 712 E HN 0.351 nan 8.360 nan 0.000 0.458 713 A N 1.099 123.819 122.820 -0.168 0.000 1.908 713 A HA -0.181 4.142 4.320 0.005 0.000 0.218 713 A C 2.123 179.687 177.584 -0.033 0.000 1.181 713 A CA 1.302 53.284 52.037 -0.092 0.000 0.627 713 A CB -0.564 18.399 19.000 -0.061 0.000 0.818 713 A HN 0.302 nan 8.150 nan 0.000 0.445 714 I N -0.980 119.568 120.570 -0.036 0.000 2.202 714 I HA -0.198 3.975 4.170 0.005 0.000 0.242 714 I C 2.853 178.962 176.117 -0.013 0.000 1.091 714 I CA 1.451 62.766 61.300 0.025 0.000 1.368 714 I CB -0.290 37.759 38.000 0.081 0.000 1.058 714 I HN 0.418 nan 8.210 nan 0.000 0.410 715 S N 1.212 116.894 115.700 -0.031 0.000 2.370 715 S HA -0.207 4.266 4.470 0.005 0.000 0.226 715 S C 1.898 176.475 174.600 -0.039 0.000 1.033 715 S CA 1.894 60.073 58.200 -0.034 0.000 1.011 715 S CB -0.357 62.821 63.200 -0.036 0.000 0.852 715 S HN 0.400 nan 8.310 nan 0.000 0.457 716 N N 0.995 119.675 118.700 -0.035 0.000 2.166 716 N HA -0.104 4.639 4.740 0.005 0.000 0.186 716 N C 1.646 177.106 175.510 -0.083 0.000 1.019 716 N CA 1.503 54.531 53.050 -0.035 0.000 0.856 716 N CB -0.621 37.873 38.487 0.011 0.000 0.993 716 N HN 0.454 nan 8.380 nan 0.000 0.426 717 M N 0.743 120.297 119.600 -0.076 0.000 2.117 717 M HA -0.036 4.447 4.480 0.005 0.000 0.262 717 M C 1.752 177.976 176.300 -0.127 0.000 1.065 717 M CA 1.171 56.400 55.300 -0.118 0.000 1.114 717 M CB -0.450 32.097 32.600 -0.089 0.000 1.361 717 M HN -0.109 nan 8.290 nan 0.000 0.408 718 V N -0.850 119.008 119.914 -0.092 0.000 2.407 718 V HA -0.222 3.901 4.120 0.005 0.000 0.248 718 V C 2.365 178.414 176.094 -0.075 0.000 1.055 718 V CA 1.594 63.844 62.300 -0.084 0.000 1.049 718 V CB -0.759 31.025 31.823 -0.065 0.000 0.662 718 V HN 0.396 nan 8.190 nan 0.000 0.455 719 V N 0.216 120.085 119.914 -0.074 0.000 2.490 719 V HA -0.235 3.887 4.120 0.005 0.000 0.250 719 V C 2.591 178.634 176.094 -0.084 0.000 1.061 719 V CA 1.987 64.251 62.300 -0.059 0.000 1.064 719 V CB -0.894 30.901 31.823 -0.046 0.000 0.670 719 V HN 0.569 nan 8.190 nan 0.000 0.461 720 A N -0.518 122.188 122.820 -0.190 0.000 1.898 720 A HA -0.013 4.310 4.320 0.005 0.000 0.214 720 A C 2.152 179.671 177.584 -0.109 0.000 1.183 720 A CA 1.139 52.950 52.037 -0.375 0.000 0.622 720 A CB -0.379 18.076 19.000 -0.908 0.000 0.824 720 A HN 0.479 nan 8.150 nan 0.000 0.444 721 L N -0.571 120.599 121.223 -0.090 0.000 2.141 721 L HA -0.172 4.170 4.340 0.005 0.000 0.209 721 L C 2.479 179.362 176.870 0.022 0.000 1.094 721 L CA 1.432 56.265 54.840 -0.010 0.000 0.763 721 L CB -0.362 41.663 42.059 -0.056 0.000 0.908 721 L HN 0.337 nan 8.230 nan 0.000 0.437 722 K N -0.097 120.305 120.400 0.003 0.000 2.097 722 K HA -0.223 4.100 4.320 0.005 0.000 0.205 722 K C 2.026 178.657 176.600 0.051 0.000 1.050 722 K CA 1.340 57.637 56.287 0.016 0.000 0.938 722 K CB -0.046 32.455 32.500 0.001 0.000 0.718 722 K HN 0.294 nan 8.250 nan 0.000 0.442 723 E N 1.279 121.536 120.200 0.094 0.000 2.106 723 E HA -0.155 4.197 4.350 0.005 0.000 0.192 723 E C 1.997 178.689 176.600 0.154 0.000 0.984 723 E CA 0.579 57.067 56.400 0.146 0.000 0.806 723 E CB 0.035 29.884 29.700 0.248 0.000 0.750 723 E HN 0.207 nan 8.360 nan 0.000 0.458 724 L N 1.070 122.419 121.223 0.211 0.000 2.127 724 L HA -0.163 4.180 4.340 0.005 0.000 0.211 724 L C 2.386 179.279 176.870 0.039 0.000 1.089 724 L CA 1.746 56.667 54.840 0.134 0.000 0.757 724 L CB -0.386 41.768 42.059 0.158 0.000 0.899 724 L HN 0.310 nan 8.230 nan 0.000 0.434 725 S N -0.378 115.343 115.700 0.035 0.000 2.555 725 S HA 0.010 4.482 4.470 0.005 0.000 0.230 725 S C 1.044 175.644 174.600 -0.001 0.000 0.978 725 S CA -0.063 58.140 58.200 0.004 0.000 0.934 725 S CB -0.675 62.526 63.200 0.002 0.000 0.766 725 S HN 0.458 nan 8.310 nan 0.000 0.533 732 T N 0.939 115.474 114.554 -0.032 0.000 2.708 732 T HA -0.199 4.154 4.350 0.005 0.000 0.266 732 T C 1.727 176.429 174.700 0.002 0.000 1.037 732 T CA 2.324 64.411 62.100 -0.020 0.000 1.146 732 T CB -0.343 68.500 68.868 -0.042 0.000 0.865 732 T HN 0.302 nan 8.240 nan 0.000 0.435 733 T N 1.186 115.728 114.554 -0.021 0.000 2.746 733 T HA -0.086 4.266 4.350 0.005 0.000 0.267 733 T C 2.022 176.746 174.700 0.039 0.000 1.039 733 T CA 1.039 63.143 62.100 0.007 0.000 1.142 733 T CB -0.513 68.326 68.868 -0.049 0.000 0.866 733 T HN 0.133 nan 8.240 nan 0.000 0.444 734 V N 1.222 121.133 119.914 -0.005 0.000 2.343 734 V HA -0.124 3.999 4.120 0.005 0.000 0.247 734 V C 2.508 178.593 176.094 -0.015 0.000 1.051 734 V CA 2.087 64.378 62.300 -0.016 0.000 1.036 734 V CB -0.549 31.262 31.823 -0.019 0.000 0.654 734 V HN 0.594 nan 8.190 nan 0.000 0.451 735 E N -1.125 119.078 120.200 0.005 0.000 2.106 735 E HA -0.239 4.114 4.350 0.005 0.000 0.192 735 E C 2.068 178.674 176.600 0.011 0.000 0.984 735 E CA 1.523 57.923 56.400 0.001 0.000 0.806 735 E CB -0.242 29.465 29.700 0.011 0.000 0.750 735 E HN 0.780 nan 8.360 nan 0.000 0.458 736 Y N 1.391 121.647 120.300 -0.072 0.000 2.145 736 Y HA -0.234 4.318 4.550 0.004 0.000 0.286 736 Y C 1.964 177.802 175.900 -0.104 0.000 1.145 736 Y CA 1.421 59.474 58.100 -0.079 0.000 1.148 736 Y CB -0.043 38.371 38.460 -0.076 0.000 0.981 736 Y HN -0.057 nan 8.280 nan 0.000 0.507 737 L N -0.298 120.815 121.223 -0.182 0.000 2.056 737 L HA -0.208 4.135 4.340 0.005 0.000 0.207 737 L C 2.427 179.123 176.870 -0.289 0.000 1.078 737 L CA 1.224 55.887 54.840 -0.295 0.000 0.749 737 L CB -0.488 41.476 42.059 -0.159 0.000 0.901 737 L HN 0.306 nan 8.230 nan 0.000 0.433 738 I N 0.155 120.614 120.570 -0.185 0.000 2.226 738 I HA -0.325 3.848 4.170 0.005 0.000 0.245 738 I C 2.320 178.331 176.117 -0.176 0.000 1.100 738 I CA 1.547 62.752 61.300 -0.159 0.000 1.374 738 I CB -0.398 37.544 38.000 -0.097 0.000 1.057 738 I HN 0.392 nan 8.210 nan 0.000 0.413 739 N N 1.390 119.982 118.700 -0.181 0.000 2.043 739 N HA -0.187 4.556 4.740 0.005 0.000 0.193 739 N C 1.860 177.235 175.510 -0.226 0.000 1.037 739 N CA 1.522 54.471 53.050 -0.168 0.000 0.851 739 N CB -0.248 38.155 38.487 -0.139 0.000 1.027 739 N HN 0.205 nan 8.380 nan 0.000 0.422 740 L N 0.212 121.219 121.223 -0.359 0.000 1.963 740 L HA -0.237 4.106 4.340 0.005 0.000 0.220 740 L C 2.265 178.874 176.870 -0.436 0.000 1.076 740 L CA 1.425 56.011 54.840 -0.424 0.000 0.772 740 L CB -0.829 40.874 42.059 -0.593 0.000 0.892 740 L HN 0.285 nan 8.230 nan 0.000 0.435 741 L N -0.711 120.202 121.223 -0.518 0.000 2.349 741 L HA -0.165 4.178 4.340 0.005 0.000 0.220 741 L C 2.181 178.981 176.870 -0.118 0.000 1.130 741 L CA 0.790 55.339 54.840 -0.486 0.000 0.791 741 L CB -0.478 41.356 42.059 -0.374 0.000 0.918 741 L HN 0.348 nan 8.230 nan 0.000 0.444 742 E N -0.278 119.858 120.200 -0.106 0.000 2.472 742 E HA 0.042 4.395 4.350 0.005 0.000 0.196 742 E C 0.689 177.287 176.600 -0.004 0.000 1.033 742 E CA 0.198 56.577 56.400 -0.035 0.000 0.886 742 E CB 0.235 29.904 29.700 -0.053 0.000 0.944 742 E HN 0.457 nan 8.360 nan 0.000 0.492 743 T N -0.125 114.430 114.554 0.002 0.000 2.907 743 T HA 0.158 4.511 4.350 0.005 0.000 0.298 743 T C 1.189 175.927 174.700 0.064 0.000 1.017 743 T CA -0.573 61.541 62.100 0.024 0.000 1.118 743 T CB 1.899 70.772 68.868 0.010 0.000 0.948 743 T HN -0.169 nan 8.240 nan 0.000 0.531 744 E N 1.468 121.688 120.200 0.033 0.000 2.114 744 E HA -0.220 4.133 4.350 0.005 0.000 0.199 744 E C 2.327 178.943 176.600 0.027 0.000 1.008 744 E CA 1.740 58.153 56.400 0.022 0.000 0.810 744 E CB -0.545 29.159 29.700 0.006 0.000 0.739 744 E HN 0.823 nan 8.360 nan 0.000 0.456 745 S N 0.204 115.929 115.700 0.041 0.000 2.374 745 S HA -0.209 4.264 4.470 0.005 0.000 0.227 745 S C 1.938 176.574 174.600 0.061 0.000 1.037 745 S CA 1.397 59.624 58.200 0.044 0.000 1.024 745 S CB -0.416 62.818 63.200 0.056 0.000 0.861 745 S HN 0.331 nan 8.310 nan 0.000 0.456 746 F N 1.508 121.436 119.950 -0.036 0.000 2.163 746 F HA 0.097 4.627 4.527 0.004 0.000 0.297 746 F C 2.578 178.349 175.800 -0.049 0.000 1.094 746 F CA 1.587 59.562 58.000 -0.041 0.000 1.290 746 F CB -0.406 38.560 39.000 -0.057 0.000 1.017 746 F HN 0.255 nan 8.300 nan 0.000 0.483 747 Q N -0.050 119.758 119.800 0.013 0.000 2.226 747 Q HA -0.171 4.172 4.340 0.005 0.000 0.204 747 Q C 1.455 177.357 176.000 -0.164 0.000 0.975 747 Q CA 1.246 56.998 55.803 -0.084 0.000 0.866 747 Q CB -0.166 28.571 28.738 -0.001 0.000 0.915 747 Q HN 0.396 nan 8.270 nan 0.000 0.440 748 N N 0.215 118.838 118.700 -0.129 0.000 2.392 748 N HA -0.055 4.688 4.740 0.005 0.000 0.177 748 N C -0.094 175.325 175.510 -0.152 0.000 1.066 748 N CA 0.281 53.261 53.050 -0.117 0.000 0.895 748 N CB 0.286 38.735 38.487 -0.064 0.000 0.988 748 N HN 0.140 nan 8.380 nan 0.000 0.457 749 N N 1.856 120.422 118.700 -0.224 0.000 2.758 749 N HA -0.151 4.591 4.740 0.005 0.000 0.248 749 N C -1.443 174.012 175.510 -0.092 0.000 1.076 749 N CA 0.382 53.295 53.050 -0.228 0.000 0.696 749 N CB -1.231 37.112 38.487 -0.241 0.000 0.979 749 N HN 0.164 nan 8.380 nan 0.000 0.550 750 D N 0.365 120.737 120.400 -0.047 0.000 2.382 750 D HA 0.188 4.831 4.640 0.005 0.000 0.240 750 D C 1.553 177.873 176.300 0.034 0.000 1.146 750 D CA 0.177 54.178 54.000 0.001 0.000 0.897 750 D CB 0.768 41.575 40.800 0.011 0.000 1.197 750 D HN 0.326 nan 8.370 nan 0.000 0.432 751 I N 0.000 120.605 120.570 0.058 0.000 2.984 751 I HA 0.000 4.173 4.170 0.005 0.000 0.288 751 I CA 0.000 61.353 61.300 0.088 0.000 1.566 751 I CB 0.000 38.066 38.000 0.110 0.000 1.214 751 I HN 0.000 nan 8.210 nan 0.000 0.494