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 3mks_1_D DATA FIRST_RESID 269 DATA SEQUENCE NLKRDLITSL PFEISLKIFN YLQFEDIINS LGVSQNWNKI IRKSTSLWKK DATA SEQUENCE LLISENFVSP KGFNSLNLKL SQKYPKLSQQ DRLRLSFLEN IFILKNWYNP DATA SEQUENCE KFVPQRTTLR GHMTSVITCL QFEDNYVITG ADDKMIRVYD SINKKFLLQL DATA SEQUENCE SGHDGGVWAL KYAHGGILVS GSTDRTVRVW DIKKGCCTHV FEGHNSTVRC DATA SEQUENCE LDIVEYKNIK YIVTGSRDNT LHVWKLPKEX XXXXXXXXXX YPLVFHTPEE DATA SEQUENCE NPYFVGVLRG HMASVRTVSG HGNIVVSGSY DNTLIVWDVA QMKCLYILSG DATA SEQUENCE HTDRIYSTIY DHERKRCISA SMDTTIRIWD LEXXXXNGEL XXXXXXXXXX DATA SEQUENCE XXXXXXMYTL QGHTALVGLL RLSDKFLVSA AADGSIRGWD ANDYSRKFSY DATA SEQUENCE HHTNLSAITT FYVSDNILVS GSENQFNIYN LRSGKLVHAN ILKDADQIWS DATA SEQUENCE VNFKGKTLVA AVEKDGQSFL EILDFS 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 269 N HA 0.000 nan 4.740 nan 0.000 0.220 269 N C 0.000 175.517 175.510 0.012 0.000 1.280 269 N CA 0.000 53.056 53.050 0.010 0.000 0.885 269 N CB 0.000 38.492 38.487 0.009 0.000 1.341 270 L N 0.142 121.372 121.223 0.011 0.000 2.801 270 L HA 0.188 4.528 4.340 0.000 0.000 0.250 270 L C 0.235 177.115 176.870 0.016 0.000 1.222 270 L CA 0.471 55.318 54.840 0.012 0.000 1.054 270 L CB -0.618 41.447 42.059 0.009 0.000 1.330 270 L HN 0.178 nan 8.230 nan 0.000 0.426 271 K N 1.000 121.411 120.400 0.019 0.000 2.164 271 K HA 0.591 4.911 4.320 0.000 0.000 0.258 271 K C -0.415 176.204 176.600 0.033 0.000 0.951 271 K CA -0.698 55.603 56.287 0.025 0.000 0.844 271 K CB 2.185 34.699 32.500 0.023 0.000 1.099 271 K HN 0.010 nan 8.250 nan 0.000 0.435 272 R N 1.616 122.142 120.500 0.043 0.000 2.548 272 R HA 0.079 4.419 4.340 0.000 0.000 0.280 272 R C -1.546 174.804 176.300 0.084 0.000 1.061 272 R CA -0.621 55.512 56.100 0.054 0.000 0.915 272 R CB 1.264 31.589 30.300 0.041 0.000 1.210 272 R HN 0.481 nan 8.270 nan 0.000 0.442 273 D N 5.635 126.101 120.400 0.110 0.000 2.455 273 D HA 0.063 4.703 4.640 0.000 0.000 0.234 273 D C 1.049 177.438 176.300 0.149 0.000 1.224 273 D CA -0.031 54.080 54.000 0.185 0.000 0.999 273 D CB 0.497 41.429 40.800 0.221 0.000 1.072 273 D HN 0.589 nan 8.370 nan 0.000 0.514 274 L N 3.136 124.427 121.223 0.113 0.000 2.017 274 L HA -0.203 4.137 4.340 0.000 0.000 0.208 274 L C 2.089 178.929 176.870 -0.050 0.000 1.073 274 L CA 0.621 55.475 54.840 0.023 0.000 0.745 274 L CB -0.384 41.672 42.059 -0.005 0.000 0.894 274 L HN 0.479 nan 8.230 nan 0.000 0.432 275 I N 0.046 120.539 120.570 -0.128 0.000 2.151 275 I HA -0.295 3.875 4.170 0.000 0.000 0.243 275 I C 2.561 178.581 176.117 -0.161 0.000 1.080 275 I CA 1.831 62.910 61.300 -0.369 0.000 1.339 275 I CB -1.428 35.962 38.000 -1.016 0.000 1.039 275 I HN 0.301 nan 8.210 nan 0.000 0.409 276 T N 0.324 114.890 114.554 0.020 0.000 2.737 276 T HA -0.101 4.249 4.350 0.000 0.000 0.265 276 T C 2.142 176.879 174.700 0.061 0.000 1.038 276 T CA 1.685 63.841 62.100 0.092 0.000 1.144 276 T CB -0.133 68.852 68.868 0.196 0.000 0.866 276 T HN 0.247 nan 8.240 nan 0.000 0.434 277 S N 0.516 116.246 115.700 0.051 0.000 2.399 277 S HA 0.069 4.539 4.470 0.000 0.000 0.231 277 S C 0.648 175.258 174.600 0.017 0.000 1.022 277 S CA 0.376 58.599 58.200 0.037 0.000 0.983 277 S CB -0.212 63.009 63.200 0.034 0.000 0.803 277 S HN 0.119 nan 8.310 nan 0.000 0.480 278 L N 1.743 122.960 121.223 -0.009 0.000 2.439 278 L HA 0.399 4.739 4.340 0.000 0.000 0.261 278 L C -2.171 174.699 176.870 -0.001 0.000 1.153 278 L CA -2.502 52.323 54.840 -0.025 0.000 0.808 278 L CB -0.597 41.416 42.059 -0.076 0.000 1.126 278 L HN -0.072 nan 8.230 nan 0.000 0.460 279 P HA -0.081 nan 4.420 nan 0.000 0.267 279 P C 0.614 177.939 177.300 0.042 0.000 1.201 279 P CA 0.106 63.228 63.100 0.037 0.000 0.775 279 P CB 0.294 32.003 31.700 0.015 0.000 0.854 280 F N 2.807 122.740 119.950 -0.027 0.000 2.091 280 F HA -0.248 4.279 4.527 0.000 0.000 0.299 280 F C 1.904 177.683 175.800 -0.035 0.000 1.103 280 F CA 1.942 59.928 58.000 -0.024 0.000 1.228 280 F CB -0.529 38.468 39.000 -0.005 0.000 0.984 280 F HN 0.314 nan 8.300 nan 0.000 0.477 281 E N 0.240 120.194 120.200 -0.409 0.000 2.110 281 E HA -0.162 4.188 4.350 0.000 0.000 0.193 281 E C 2.073 178.464 176.600 -0.349 0.000 0.988 281 E CA 1.513 57.625 56.400 -0.481 0.000 0.804 281 E CB -0.322 29.255 29.700 -0.206 0.000 0.745 281 E HN 0.385 nan 8.360 nan 0.000 0.458 282 I N 0.228 120.662 120.570 -0.228 0.000 2.252 282 I HA -0.198 3.972 4.170 0.000 0.000 0.245 282 I C 2.101 178.066 176.117 -0.254 0.000 1.102 282 I CA 1.153 62.338 61.300 -0.192 0.000 1.385 282 I CB -1.033 36.893 38.000 -0.124 0.000 1.064 282 I HN -0.050 nan 8.210 nan 0.000 0.414 283 S N 0.463 115.994 115.700 -0.282 0.000 2.382 283 S HA -0.075 4.395 4.470 0.000 0.000 0.228 283 S C 2.057 176.444 174.600 -0.355 0.000 1.027 283 S CA 1.028 59.010 58.200 -0.362 0.000 0.991 283 S CB -0.325 62.708 63.200 -0.278 0.000 0.823 283 S HN 0.391 nan 8.310 nan 0.000 0.469 284 L N 0.973 121.990 121.223 -0.343 0.000 2.109 284 L HA -0.083 4.257 4.340 0.000 0.000 0.207 284 L C 2.473 179.186 176.870 -0.262 0.000 1.086 284 L CA 1.105 55.798 54.840 -0.245 0.000 0.760 284 L CB -0.498 41.321 42.059 -0.401 0.000 0.910 284 L HN 0.266 nan 8.230 nan 0.000 0.437 285 K N 1.220 121.432 120.400 -0.314 0.000 2.001 285 K HA -0.230 4.090 4.320 0.000 0.000 0.214 285 K C 2.056 178.422 176.600 -0.391 0.000 1.050 285 K CA 1.850 57.920 56.287 -0.362 0.000 0.934 285 K CB -0.216 32.118 32.500 -0.276 0.000 0.718 285 K HN 0.129 nan 8.250 nan 0.000 0.443 286 I N 0.095 120.499 120.570 -0.277 0.000 2.113 286 I HA -0.317 3.853 4.170 0.000 0.000 0.242 286 I C 2.120 178.110 176.117 -0.212 0.000 1.064 286 I CA 1.554 62.725 61.300 -0.213 0.000 1.320 286 I CB -0.456 37.309 38.000 -0.390 0.000 1.028 286 I HN 0.149 nan 8.210 nan 0.000 0.406 287 F N 1.073 120.901 119.950 -0.204 0.000 2.365 287 F HA -0.130 4.397 4.527 0.000 0.000 0.300 287 F C 2.159 177.835 175.800 -0.206 0.000 1.090 287 F CA 1.024 58.907 58.000 -0.195 0.000 1.408 287 F CB -0.751 38.105 39.000 -0.240 0.000 1.060 287 F HN 0.159 nan 8.300 nan 0.000 0.534 288 N N -1.336 117.293 118.700 -0.118 0.000 2.461 288 N HA -0.104 4.636 4.740 0.000 0.000 0.188 288 N C 0.992 176.397 175.510 -0.175 0.000 1.134 288 N CA 0.513 53.441 53.050 -0.203 0.000 0.878 288 N CB -0.240 38.066 38.487 -0.302 0.000 0.972 288 N HN 0.269 nan 8.380 nan 0.000 0.456 289 Y N 0.479 120.749 120.300 -0.050 0.000 2.490 289 Y HA 0.266 4.816 4.550 0.000 0.000 0.281 289 Y C 0.865 176.754 175.900 -0.019 0.000 1.174 289 Y CA -0.004 58.071 58.100 -0.042 0.000 1.295 289 Y CB 0.102 38.529 38.460 -0.055 0.000 1.062 289 Y HN -0.088 nan 8.280 nan 0.000 0.522 290 L N -0.037 121.262 121.223 0.125 0.000 2.352 290 L HA 0.313 4.653 4.340 0.000 0.000 0.269 290 L C 0.251 177.161 176.870 0.065 0.000 1.034 290 L CA -0.903 53.996 54.840 0.099 0.000 0.806 290 L CB 1.177 43.312 42.059 0.126 0.000 1.244 290 L HN -0.055 nan 8.230 nan 0.000 0.447 291 Q N 0.531 120.361 119.800 0.049 0.000 2.417 291 Q HA 0.074 4.414 4.340 0.000 0.000 0.241 291 Q C 0.684 176.699 176.000 0.026 0.000 1.008 291 Q CA -0.122 55.703 55.803 0.037 0.000 0.901 291 Q CB 0.868 29.581 28.738 -0.042 0.000 1.259 291 Q HN 0.618 nan 8.270 nan 0.000 0.489 292 F N -0.044 119.956 119.950 0.084 0.000 2.407 292 F HA -0.029 4.498 4.527 0.000 0.000 0.299 292 F C 1.328 177.213 175.800 0.140 0.000 1.097 292 F CA 0.722 58.764 58.000 0.070 0.000 1.422 292 F CB -0.074 39.053 39.000 0.211 0.000 1.067 292 F HN 0.498 nan 8.300 nan 0.000 0.539 293 E N 1.116 120.940 120.200 -0.625 0.000 2.077 293 E HA -0.183 4.168 4.350 0.000 0.000 0.193 293 E C 1.782 178.352 176.600 -0.051 0.000 0.989 293 E CA 1.732 57.916 56.400 -0.361 0.000 0.800 293 E CB -0.412 29.052 29.700 -0.392 0.000 0.746 293 E HN 0.436 nan 8.360 nan 0.000 0.452 294 D N -0.130 120.253 120.400 -0.028 0.000 2.219 294 D HA -0.104 4.536 4.640 0.000 0.000 0.205 294 D C 1.869 178.242 176.300 0.121 0.000 0.970 294 D CA 0.737 54.778 54.000 0.068 0.000 0.851 294 D CB -0.011 40.838 40.800 0.081 0.000 0.943 294 D HN 0.217 nan 8.370 nan 0.000 0.488 295 I N 0.372 120.991 120.570 0.081 0.000 2.286 295 I HA -0.178 3.992 4.170 0.000 0.000 0.245 295 I C 2.194 178.376 176.117 0.108 0.000 1.104 295 I CA 0.422 61.737 61.300 0.025 0.000 1.397 295 I CB 0.067 37.971 38.000 -0.160 0.000 1.072 295 I HN -0.130 nan 8.210 nan 0.000 0.417 296 I N 0.842 121.535 120.570 0.204 0.000 2.208 296 I HA -0.332 3.838 4.170 0.000 0.000 0.245 296 I C 2.203 178.425 176.117 0.174 0.000 1.097 296 I CA 1.430 62.874 61.300 0.239 0.000 1.363 296 I CB -0.559 37.616 38.000 0.292 0.000 1.051 296 I HN 0.273 nan 8.210 nan 0.000 0.413 297 N N 0.190 118.978 118.700 0.148 0.000 2.120 297 N HA -0.144 4.596 4.740 0.000 0.000 0.188 297 N C 2.029 177.634 175.510 0.159 0.000 1.024 297 N CA 1.647 54.774 53.050 0.129 0.000 0.852 297 N CB -0.424 38.127 38.487 0.106 0.000 1.003 297 N HN 0.256 nan 8.380 nan 0.000 0.424 298 S N 1.388 117.235 115.700 0.245 0.000 2.383 298 S HA -0.049 4.421 4.470 0.000 0.000 0.229 298 S C 2.089 176.884 174.600 0.324 0.000 1.030 298 S CA 0.637 59.095 58.200 0.430 0.000 1.002 298 S CB -0.300 63.237 63.200 0.561 0.000 0.829 298 S HN 0.275 nan 8.310 nan 0.000 0.467 299 L N 0.618 121.958 121.223 0.194 0.000 2.261 299 L HA -0.080 4.260 4.340 0.000 0.000 0.216 299 L C 2.273 179.227 176.870 0.140 0.000 1.114 299 L CA 1.079 56.021 54.840 0.170 0.000 0.777 299 L CB -0.464 41.693 42.059 0.163 0.000 0.910 299 L HN 0.418 nan 8.230 nan 0.000 0.440 300 G N -2.015 106.849 108.800 0.106 0.000 3.126 300 G HA2 0.129 4.090 3.960 0.000 0.000 0.224 300 G HA3 0.129 4.090 3.960 0.000 0.000 0.224 300 G C 1.329 176.221 174.900 -0.013 0.000 1.142 300 G CA -0.087 45.043 45.100 0.050 0.000 0.759 300 G HN 0.089 nan 8.290 nan 0.000 0.550 301 V N 0.874 120.757 119.914 -0.051 0.000 2.358 301 V HA 0.073 4.193 4.120 0.000 0.000 0.246 301 V C 1.390 177.324 176.094 -0.267 0.000 1.047 301 V CA 1.846 63.975 62.300 -0.285 0.000 1.035 301 V CB -0.251 31.120 31.823 -0.752 0.000 0.658 301 V HN 0.618 nan 8.190 nan 0.000 0.452 302 S N -3.605 112.019 115.700 -0.126 0.000 2.645 302 S HA 0.210 4.680 4.470 0.000 0.000 0.268 302 S C 0.027 174.675 174.600 0.080 0.000 1.110 302 S CA -0.665 57.507 58.200 -0.047 0.000 0.823 302 S CB 1.377 64.522 63.200 -0.091 0.000 1.091 302 S HN -0.008 nan 8.310 nan 0.000 0.466 303 Q N 1.319 121.165 119.800 0.078 0.000 2.077 303 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 303 Q C 1.802 177.895 176.000 0.155 0.000 0.989 303 Q CA 2.000 57.862 55.803 0.099 0.000 0.853 303 Q CB -0.663 28.116 28.738 0.069 0.000 0.907 303 Q HN 0.798 nan 8.270 nan 0.000 0.418 304 N N -0.552 118.267 118.700 0.197 0.000 2.166 304 N HA -0.157 4.583 4.740 0.000 0.000 0.186 304 N C 1.423 177.160 175.510 0.378 0.000 1.019 304 N CA 0.893 54.096 53.050 0.255 0.000 0.856 304 N CB 0.000 38.633 38.487 0.243 0.000 0.993 304 N HN 0.254 nan 8.380 nan 0.000 0.426 305 W N 1.561 122.928 121.300 0.112 0.000 2.402 305 W HA 0.036 4.696 4.660 0.000 0.000 0.286 305 W C 2.219 178.789 176.519 0.085 0.000 1.221 305 W CA 0.375 57.808 57.345 0.146 0.000 1.257 305 W CB -1.177 28.384 29.460 0.168 0.000 1.120 305 W HN 0.220 nan 8.180 nan 0.000 0.551 306 N N 0.710 119.594 118.700 0.307 0.000 2.084 306 N HA -0.214 4.526 4.740 0.000 0.000 0.190 306 N C 1.998 177.596 175.510 0.147 0.000 1.030 306 N CA 1.927 55.088 53.050 0.185 0.000 0.849 306 N CB -0.340 38.226 38.487 0.132 0.000 1.012 306 N HN -0.190 nan 8.380 nan 0.000 0.423 307 K N 1.025 121.509 120.400 0.140 0.000 2.002 307 K HA -0.120 4.200 4.320 0.000 0.000 0.209 307 K C 2.032 178.701 176.600 0.115 0.000 1.048 307 K CA 1.199 57.547 56.287 0.101 0.000 0.930 307 K CB -0.610 31.938 32.500 0.080 0.000 0.714 307 K HN 0.330 nan 8.250 nan 0.000 0.438 308 I N 1.093 121.754 120.570 0.152 0.000 2.118 308 I HA -0.335 3.835 4.170 0.000 0.000 0.241 308 I C 2.444 178.671 176.117 0.183 0.000 1.070 308 I CA 1.486 62.907 61.300 0.202 0.000 1.327 308 I CB -0.203 37.932 38.000 0.226 0.000 1.034 308 I HN 0.144 nan 8.210 nan 0.000 0.405 309 I N -0.107 120.501 120.570 0.063 0.000 2.394 309 I HA -0.235 3.935 4.170 0.000 0.000 0.251 309 I C 2.396 178.660 176.117 0.246 0.000 1.136 309 I CA 1.176 62.463 61.300 -0.021 0.000 1.425 309 I CB -0.344 37.545 38.000 -0.185 0.000 1.079 309 I HN 0.125 nan 8.210 nan 0.000 0.425 310 R N 0.471 121.104 120.500 0.223 0.000 2.299 310 R HA -0.040 4.300 4.340 0.000 0.000 0.197 310 R C 1.976 178.380 176.300 0.173 0.000 0.971 310 R CA 0.317 56.545 56.100 0.213 0.000 1.030 310 R CB -0.033 30.323 30.300 0.095 0.000 0.932 310 R HN 0.316 nan 8.270 nan 0.000 0.477 311 K N 0.451 120.954 120.400 0.172 0.000 2.305 311 K HA 0.018 4.338 4.320 0.000 0.000 0.199 311 K C 0.362 177.084 176.600 0.203 0.000 1.047 311 K CA 0.332 56.692 56.287 0.122 0.000 0.976 311 K CB 0.288 32.800 32.500 0.019 0.000 0.765 311 K HN -0.123 nan 8.250 nan 0.000 0.474 312 S N 0.294 116.169 115.700 0.292 0.000 2.410 312 S HA 0.116 4.586 4.470 0.000 0.000 0.304 312 S C 0.579 175.356 174.600 0.295 0.000 1.095 312 S CA -0.612 57.759 58.200 0.285 0.000 1.089 312 S CB 1.375 64.693 63.200 0.196 0.000 0.968 312 S HN 0.190 nan 8.310 nan 0.000 0.480 313 T N 3.371 118.067 114.554 0.237 0.000 2.904 313 T HA -0.098 4.252 4.350 0.000 0.000 0.267 313 T C 2.055 176.883 174.700 0.213 0.000 1.059 313 T CA 1.621 63.873 62.100 0.254 0.000 1.137 313 T CB -0.205 68.788 68.868 0.209 0.000 0.879 313 T HN 0.796 nan 8.240 nan 0.000 0.467 314 S N 1.000 116.767 115.700 0.111 0.000 2.496 314 S HA 0.180 4.650 4.470 0.000 0.000 0.224 314 S C 1.959 176.523 174.600 -0.061 0.000 0.996 314 S CA -0.044 58.164 58.200 0.014 0.000 0.927 314 S CB -0.486 62.702 63.200 -0.020 0.000 0.774 314 S HN 0.463 nan 8.310 nan 0.000 0.524 315 L N -0.441 120.719 121.223 -0.106 0.000 2.056 315 L HA 0.070 4.410 4.340 0.000 0.000 0.207 315 L C 2.110 178.723 176.870 -0.428 0.000 1.078 315 L CA 1.468 56.106 54.840 -0.337 0.000 0.749 315 L CB -0.247 41.513 42.059 -0.499 0.000 0.901 315 L HN 0.413 nan 8.230 nan 0.000 0.433 316 W N 0.287 121.558 121.300 -0.048 0.000 2.476 316 W HA -0.078 4.582 4.660 0.000 0.000 0.281 316 W C 2.587 179.124 176.519 0.030 0.000 1.230 316 W CA 0.584 57.901 57.345 -0.047 0.000 1.287 316 W CB -0.076 29.389 29.460 0.007 0.000 1.108 316 W HN 0.033 nan 8.180 nan 0.000 0.567 317 K N 1.256 121.788 120.400 0.221 0.000 1.987 317 K HA -0.240 4.080 4.320 0.000 0.000 0.216 317 K C 1.946 178.539 176.600 -0.013 0.000 1.051 317 K CA 1.959 58.280 56.287 0.055 0.000 0.942 317 K CB -0.228 32.162 32.500 -0.184 0.000 0.722 317 K HN -0.003 nan 8.250 nan 0.000 0.444 318 K N 0.487 120.840 120.400 -0.078 0.000 2.074 318 K HA -0.180 4.140 4.320 0.000 0.000 0.209 318 K C 2.212 178.786 176.600 -0.043 0.000 1.048 318 K CA 1.535 57.769 56.287 -0.089 0.000 0.926 318 K CB -0.241 32.182 32.500 -0.128 0.000 0.713 318 K HN 0.186 nan 8.250 nan 0.000 0.444 319 L N 0.774 121.950 121.223 -0.078 0.000 2.046 319 L HA -0.185 4.155 4.340 0.000 0.000 0.208 319 L C 2.383 179.397 176.870 0.239 0.000 1.077 319 L CA 0.994 55.790 54.840 -0.074 0.000 0.747 319 L CB -0.353 41.380 42.059 -0.544 0.000 0.896 319 L HN 0.149 nan 8.230 nan 0.000 0.432 320 L N -0.672 120.758 121.223 0.346 0.000 2.131 320 L HA -0.212 4.128 4.340 0.000 0.000 0.210 320 L C 2.335 179.355 176.870 0.250 0.000 1.092 320 L CA 1.177 56.316 54.840 0.499 0.000 0.759 320 L CB -0.193 42.175 42.059 0.516 0.000 0.903 320 L HN 0.239 nan 8.230 nan 0.000 0.435 321 I N -1.142 119.505 120.570 0.129 0.000 2.400 321 I HA -0.199 3.971 4.170 0.000 0.000 0.248 321 I C 2.602 178.717 176.117 -0.003 0.000 1.109 321 I CA 1.191 62.516 61.300 0.041 0.000 1.425 321 I CB -0.143 37.848 38.000 -0.015 0.000 1.094 321 I HN 0.289 nan 8.210 nan 0.000 0.425 322 S N 0.047 115.755 115.700 0.014 0.000 2.423 322 S HA -0.075 4.395 4.470 0.000 0.000 0.231 322 S C 1.542 176.120 174.600 -0.037 0.000 1.014 322 S CA 0.733 58.933 58.200 0.001 0.000 0.965 322 S CB -0.236 62.983 63.200 0.033 0.000 0.785 322 S HN 0.352 nan 8.310 nan 0.000 0.495 323 E N 1.868 122.007 120.200 -0.103 0.000 2.445 323 E HA 0.127 4.477 4.350 0.000 0.000 0.189 323 E C -0.191 176.030 176.600 -0.631 0.000 1.069 323 E CA -0.120 56.034 56.400 -0.410 0.000 0.871 323 E CB -0.491 28.781 29.700 -0.712 0.000 0.991 323 E HN 0.529 nan 8.360 nan 0.000 0.481 324 N N 0.138 118.663 118.700 -0.292 0.000 2.708 324 N HA -0.230 4.510 4.740 0.000 0.000 0.249 324 N C 0.297 175.730 175.510 -0.128 0.000 1.097 324 N CA 0.660 53.610 53.050 -0.167 0.000 0.710 324 N CB -2.016 36.403 38.487 -0.114 0.000 1.032 324 N HN 0.328 nan 8.380 nan 0.000 0.551 325 F N -0.536 119.446 119.950 0.053 0.000 2.780 325 F HA 0.212 4.739 4.527 0.000 0.000 0.299 325 F C 1.434 177.284 175.800 0.082 0.000 1.146 325 F CA -0.047 57.978 58.000 0.042 0.000 1.428 325 F CB 0.613 39.632 39.000 0.031 0.000 1.115 325 F HN 0.030 nan 8.300 nan 0.000 0.583 326 V N -1.028 119.034 119.914 0.247 0.000 3.300 326 V HA 0.377 4.497 4.120 0.000 0.000 0.289 326 V C -1.226 174.957 176.094 0.148 0.000 1.533 326 V CA -0.792 61.638 62.300 0.217 0.000 1.059 326 V CB 2.287 34.291 31.823 0.301 0.000 1.161 326 V HN -0.018 nan 8.190 nan 0.000 0.462 327 S N 3.018 118.801 115.700 0.138 0.000 2.607 327 S HA 0.715 5.185 4.470 0.000 0.000 0.303 327 S C -2.244 172.408 174.600 0.086 0.000 1.086 327 S CA -1.134 57.110 58.200 0.074 0.000 0.995 327 S CB 1.896 65.128 63.200 0.054 0.000 1.084 327 S HN 0.554 nan 8.310 nan 0.000 0.507 328 P HA -0.071 nan 4.420 nan 0.000 0.216 328 P C 0.272 177.625 177.300 0.088 0.000 1.153 328 P CA 1.389 64.487 63.100 -0.004 0.000 0.858 328 P CB 0.018 31.698 31.700 -0.034 0.000 0.789 329 K N -0.935 119.512 120.400 0.077 0.000 2.862 329 K HA 0.334 4.654 4.320 0.000 0.000 0.229 329 K C 0.993 177.668 176.600 0.124 0.000 1.107 329 K CA 0.129 56.472 56.287 0.093 0.000 1.222 329 K CB -0.278 32.249 32.500 0.046 0.000 1.067 329 K HN 0.158 nan 8.250 nan 0.000 0.464 330 G N -0.579 108.325 108.800 0.172 0.000 3.531 330 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 330 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 330 G C 0.494 175.518 174.900 0.207 0.000 1.146 330 G CA -0.264 44.936 45.100 0.167 0.000 0.916 330 G HN 0.262 nan 8.290 nan 0.000 0.637 331 F N 2.286 122.275 119.950 0.066 0.000 2.149 331 F HA 0.129 4.656 4.527 0.000 0.000 0.294 331 F C 2.176 178.016 175.800 0.066 0.000 1.095 331 F CA 1.212 59.255 58.000 0.071 0.000 1.276 331 F CB 0.045 39.085 39.000 0.068 0.000 1.023 331 F HN -0.001 nan 8.300 nan 0.000 0.480 332 N N 0.006 118.769 118.700 0.104 0.000 2.094 332 N HA -0.214 4.526 4.740 0.000 0.000 0.191 332 N C 2.173 177.643 175.510 -0.066 0.000 1.023 332 N CA 1.467 54.507 53.050 -0.018 0.000 0.857 332 N CB -0.946 37.584 38.487 0.070 0.000 1.013 332 N HN 0.290 nan 8.380 nan 0.000 0.426 333 S N 0.550 116.244 115.700 -0.011 0.000 2.351 333 S HA -0.102 4.368 4.470 0.000 0.000 0.220 333 S C 1.904 176.469 174.600 -0.058 0.000 1.035 333 S CA 0.922 59.113 58.200 -0.014 0.000 1.031 333 S CB -0.493 62.726 63.200 0.031 0.000 0.928 333 S HN 0.271 nan 8.310 nan 0.000 0.433 334 L N 2.717 123.891 121.223 -0.082 0.000 2.013 334 L HA -0.153 4.187 4.340 0.000 0.000 0.212 334 L C 2.103 178.855 176.870 -0.197 0.000 1.073 334 L CA 2.012 56.781 54.840 -0.118 0.000 0.753 334 L CB -1.041 40.960 42.059 -0.098 0.000 0.890 334 L HN 0.292 nan 8.230 nan 0.000 0.432 335 N N -0.297 118.186 118.700 -0.362 0.000 2.018 335 N HA -0.232 4.508 4.740 0.000 0.000 0.196 335 N C 1.985 177.414 175.510 -0.134 0.000 1.043 335 N CA 1.937 54.808 53.050 -0.299 0.000 0.856 335 N CB -0.486 37.786 38.487 -0.358 0.000 1.042 335 N HN 0.395 nan 8.380 nan 0.000 0.423 336 L N 1.434 122.595 121.223 -0.102 0.000 1.990 336 L HA -0.231 4.109 4.340 0.000 0.000 0.213 336 L C 2.263 179.107 176.870 -0.043 0.000 1.072 336 L CA 1.438 56.246 54.840 -0.054 0.000 0.755 336 L CB -0.305 41.730 42.059 -0.041 0.000 0.889 336 L HN 0.182 nan 8.230 nan 0.000 0.432 337 K N -0.054 120.319 120.400 -0.045 0.000 2.103 337 K HA -0.180 4.140 4.320 0.000 0.000 0.207 337 K C 2.001 178.571 176.600 -0.050 0.000 1.048 337 K CA 1.325 57.589 56.287 -0.038 0.000 0.930 337 K CB -0.534 31.947 32.500 -0.032 0.000 0.716 337 K HN 0.364 nan 8.250 nan 0.000 0.444 338 L N 1.296 122.499 121.223 -0.034 0.000 2.056 338 L HA -0.161 4.179 4.340 0.000 0.000 0.207 338 L C 2.614 179.506 176.870 0.036 0.000 1.078 338 L CA 1.479 56.330 54.840 0.018 0.000 0.749 338 L CB -0.735 41.364 42.059 0.066 0.000 0.901 338 L HN 0.193 nan 8.230 nan 0.000 0.433 339 S N -0.764 114.943 115.700 0.011 0.000 2.400 339 S HA -0.262 4.208 4.470 0.000 0.000 0.232 339 S C 1.884 176.488 174.600 0.007 0.000 1.025 339 S CA 1.141 59.354 58.200 0.022 0.000 0.993 339 S CB -0.379 62.824 63.200 0.006 0.000 0.808 339 S HN 0.468 nan 8.310 nan 0.000 0.478 340 Q N 1.054 120.841 119.800 -0.022 0.000 2.046 340 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 340 Q C 2.357 178.305 176.000 -0.086 0.000 0.975 340 Q CA 1.477 57.256 55.803 -0.040 0.000 0.836 340 Q CB -0.169 28.547 28.738 -0.036 0.000 0.896 340 Q HN 0.662 nan 8.270 nan 0.000 0.428 341 K N -0.418 119.885 120.400 -0.161 0.000 2.062 341 K HA -0.102 4.218 4.320 0.000 0.000 0.205 341 K C -0.219 176.139 176.600 -0.404 0.000 1.051 341 K CA 0.890 56.963 56.287 -0.357 0.000 0.941 341 K CB 0.318 32.482 32.500 -0.559 0.000 0.719 341 K HN 0.094 nan 8.250 nan 0.000 0.440 342 Y N 0.493 120.775 120.300 -0.030 0.000 2.747 342 Y HA 0.261 4.811 4.550 0.000 0.000 0.362 342 Y C -2.073 173.810 175.900 -0.028 0.000 1.026 342 Y CA -2.669 55.412 58.100 -0.032 0.000 1.135 342 Y CB 1.477 39.911 38.460 -0.043 0.000 1.175 342 Y HN 0.142 nan 8.280 nan 0.000 0.643 343 P HA -0.051 nan 4.420 nan 0.000 0.227 343 P C 0.620 177.954 177.300 0.056 0.000 1.161 343 P CA 0.964 64.101 63.100 0.062 0.000 0.788 343 P CB 0.511 32.229 31.700 0.030 0.000 0.822 344 K N -0.614 119.825 120.400 0.065 0.000 2.505 344 K HA 0.167 4.487 4.320 0.000 0.000 0.192 344 K C 0.760 177.369 176.600 0.016 0.000 1.025 344 K CA 0.175 56.482 56.287 0.034 0.000 1.086 344 K CB -0.142 32.376 32.500 0.030 0.000 0.840 344 K HN 0.210 nan 8.250 nan 0.000 0.514 345 L N 0.536 121.772 121.223 0.022 0.000 2.322 345 L HA 0.291 4.631 4.340 0.000 0.000 0.269 345 L C 0.447 177.304 176.870 -0.022 0.000 1.012 345 L CA -0.962 53.858 54.840 -0.032 0.000 0.815 345 L CB 1.771 43.762 42.059 -0.113 0.000 1.295 345 L HN 0.033 nan 8.230 nan 0.000 0.438 346 S N -0.093 115.581 115.700 -0.042 0.000 2.603 346 S HA 0.074 4.544 4.470 0.000 0.000 0.268 346 S C 0.661 175.247 174.600 -0.024 0.000 1.317 346 S CA -0.413 57.773 58.200 -0.024 0.000 1.012 346 S CB 1.560 64.746 63.200 -0.024 0.000 0.926 346 S HN 0.763 nan 8.310 nan 0.000 0.539 347 Q N 0.644 120.448 119.800 0.006 0.000 2.014 347 Q HA -0.283 4.057 4.340 0.000 0.000 0.207 347 Q C 2.027 178.034 176.000 0.012 0.000 0.993 347 Q CA 2.288 58.105 55.803 0.023 0.000 0.850 347 Q CB -0.397 28.376 28.738 0.060 0.000 0.916 347 Q HN 0.874 nan 8.270 nan 0.000 0.417 348 Q N 0.607 120.421 119.800 0.023 0.000 2.077 348 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 348 Q C 1.754 177.634 176.000 -0.199 0.000 0.989 348 Q CA 1.979 57.782 55.803 0.001 0.000 0.853 348 Q CB -0.168 28.605 28.738 0.058 0.000 0.907 348 Q HN 0.428 nan 8.270 nan 0.000 0.418 349 D N -0.542 119.749 120.400 -0.182 0.000 2.224 349 D HA -0.042 4.598 4.640 0.000 0.000 0.205 349 D C 1.782 177.897 176.300 -0.307 0.000 0.965 349 D CA 0.601 54.433 54.000 -0.280 0.000 0.852 349 D CB 0.010 40.685 40.800 -0.209 0.000 0.947 349 D HN 0.169 nan 8.370 nan 0.000 0.494 350 R N 0.002 120.382 120.500 -0.199 0.000 2.081 350 R HA -0.019 4.321 4.340 0.000 0.000 0.235 350 R C 2.449 178.683 176.300 -0.111 0.000 1.131 350 R CA 0.708 56.724 56.100 -0.141 0.000 0.960 350 R CB -0.235 30.063 30.300 -0.004 0.000 0.856 350 R HN 0.199 nan 8.270 nan 0.000 0.436 351 L N -0.049 121.118 121.223 -0.094 0.000 2.056 351 L HA -0.145 4.195 4.340 0.000 0.000 0.207 351 L C 2.765 179.578 176.870 -0.095 0.000 1.078 351 L CA 1.278 56.127 54.840 0.015 0.000 0.749 351 L CB -0.398 41.767 42.059 0.177 0.000 0.901 351 L HN 0.197 nan 8.230 nan 0.000 0.433 352 R N 0.820 121.004 120.500 -0.527 0.000 2.073 352 R HA -0.152 4.188 4.340 0.000 0.000 0.234 352 R C 2.323 178.416 176.300 -0.344 0.000 1.134 352 R CA 1.387 56.952 56.100 -0.892 0.000 0.952 352 R CB -0.259 29.128 30.300 -1.521 0.000 0.850 352 R HN 0.271 nan 8.270 nan 0.000 0.433 353 L N 0.387 121.427 121.223 -0.305 0.000 2.131 353 L HA -0.140 4.200 4.340 0.000 0.000 0.210 353 L C 2.683 179.515 176.870 -0.063 0.000 1.092 353 L CA 1.348 56.070 54.840 -0.198 0.000 0.759 353 L CB -0.489 41.373 42.059 -0.328 0.000 0.903 353 L HN 0.322 nan 8.230 nan 0.000 0.435 354 S N -0.170 115.524 115.700 -0.011 0.000 2.383 354 S HA -0.192 4.278 4.470 0.000 0.000 0.227 354 S C 1.947 176.553 174.600 0.010 0.000 1.026 354 S CA 0.918 59.140 58.200 0.035 0.000 0.981 354 S CB -0.271 62.977 63.200 0.080 0.000 0.818 354 S HN 0.405 nan 8.310 nan 0.000 0.472 355 F N 2.034 121.970 119.950 -0.022 0.000 2.075 355 F HA 0.060 4.587 4.527 0.000 0.000 0.297 355 F C 1.887 177.664 175.800 -0.038 0.000 1.113 355 F CA 1.504 59.531 58.000 0.045 0.000 1.218 355 F CB -0.377 38.762 39.000 0.232 0.000 0.984 355 F HN 0.170 nan 8.300 nan 0.000 0.472 356 L N 0.083 121.372 121.223 0.109 0.000 2.131 356 L HA -0.206 4.134 4.340 0.000 0.000 0.210 356 L C 2.427 179.249 176.870 -0.080 0.000 1.092 356 L CA 1.900 56.763 54.840 0.039 0.000 0.759 356 L CB -0.738 41.368 42.059 0.078 0.000 0.903 356 L HN 0.313 nan 8.230 nan 0.000 0.435 357 E N 0.456 120.587 120.200 -0.114 0.000 2.107 357 E HA -0.202 4.148 4.350 0.000 0.000 0.191 357 E C 1.809 178.309 176.600 -0.166 0.000 0.982 357 E CA 1.328 57.666 56.400 -0.104 0.000 0.809 357 E CB 0.094 29.749 29.700 -0.075 0.000 0.756 357 E HN 0.462 nan 8.360 nan 0.000 0.459 358 N N 0.110 118.549 118.700 -0.436 0.000 2.216 358 N HA -0.078 4.662 4.740 0.000 0.000 0.183 358 N C 1.718 176.806 175.510 -0.703 0.000 1.017 358 N CA 0.927 53.486 53.050 -0.818 0.000 0.861 358 N CB 0.075 37.541 38.487 -1.703 0.000 0.986 358 N HN 0.154 nan 8.380 nan 0.000 0.428 359 I N 0.507 120.731 120.570 -0.577 0.000 2.208 359 I HA -0.275 3.895 4.170 0.000 0.000 0.245 359 I C 1.950 178.039 176.117 -0.045 0.000 1.097 359 I CA 1.242 62.385 61.300 -0.263 0.000 1.363 359 I CB -0.876 36.900 38.000 -0.374 0.000 1.051 359 I HN 0.179 nan 8.210 nan 0.000 0.413 360 F N 1.749 121.611 119.950 -0.147 0.000 2.095 360 F HA -0.234 4.293 4.527 0.000 0.000 0.298 360 F C 2.447 178.193 175.800 -0.090 0.000 1.104 360 F CA 1.802 59.760 58.000 -0.071 0.000 1.232 360 F CB -0.291 38.679 39.000 -0.049 0.000 0.987 360 F HN -0.093 nan 8.300 nan 0.000 0.475 361 I N -0.443 120.170 120.570 0.072 0.000 2.226 361 I HA -0.266 3.904 4.170 0.000 0.000 0.245 361 I C 2.248 178.358 176.117 -0.011 0.000 1.100 361 I CA 0.838 62.144 61.300 0.009 0.000 1.374 361 I CB -0.500 37.568 38.000 0.113 0.000 1.057 361 I HN 0.238 nan 8.210 nan 0.000 0.413 362 L N 0.934 122.108 121.223 -0.082 0.000 1.994 362 L HA -0.211 4.129 4.340 0.000 0.000 0.208 362 L C 2.395 179.133 176.870 -0.221 0.000 1.071 362 L CA 1.919 56.652 54.840 -0.178 0.000 0.745 362 L CB -0.664 41.311 42.059 -0.139 0.000 0.892 362 L HN 0.058 nan 8.230 nan 0.000 0.431 363 K N -0.409 119.912 120.400 -0.132 0.000 2.089 363 K HA -0.243 4.077 4.320 0.000 0.000 0.210 363 K C 1.880 178.407 176.600 -0.121 0.000 1.048 363 K CA 2.280 58.532 56.287 -0.059 0.000 0.926 363 K CB -0.355 32.131 32.500 -0.024 0.000 0.714 363 K HN 0.557 nan 8.250 nan 0.000 0.448 364 N N -0.707 117.775 118.700 -0.365 0.000 2.106 364 N HA -0.164 4.576 4.740 0.000 0.000 0.188 364 N C 1.554 176.907 175.510 -0.261 0.000 1.029 364 N CA 1.106 53.760 53.050 -0.660 0.000 0.848 364 N CB -0.163 37.475 38.487 -1.414 0.000 1.007 364 N HN 0.254 nan 8.380 nan 0.000 0.423 365 W N 0.296 121.429 121.300 -0.279 0.000 2.364 365 W HA -0.136 4.524 4.660 0.000 0.000 0.281 365 W C 1.320 177.905 176.519 0.110 0.000 1.219 365 W CA 0.701 57.925 57.345 -0.202 0.000 1.220 365 W CB -0.182 28.990 29.460 -0.481 0.000 1.127 365 W HN 0.226 nan 8.180 nan 0.000 0.556 366 Y N -1.063 119.331 120.300 0.157 0.000 2.482 366 Y HA 0.113 4.663 4.550 0.000 0.000 0.270 366 Y C 0.834 176.762 175.900 0.047 0.000 1.152 366 Y CA 0.052 58.209 58.100 0.096 0.000 1.292 366 Y CB -0.910 37.593 38.460 0.072 0.000 1.070 366 Y HN -0.202 nan 8.280 nan 0.000 0.528 367 N N 1.513 120.351 118.700 0.231 0.000 2.422 367 N HA 0.168 4.908 4.740 0.000 0.000 0.266 367 N C -2.407 173.165 175.510 0.103 0.000 1.007 367 N CA -2.393 50.748 53.050 0.151 0.000 0.941 367 N CB 1.744 40.328 38.487 0.162 0.000 1.115 367 N HN -0.165 nan 8.380 nan 0.000 0.492 368 P HA 0.012 nan 4.420 nan 0.000 0.233 368 P C 0.583 177.895 177.300 0.020 0.000 1.167 368 P CA 0.956 63.919 63.100 -0.227 0.000 0.770 368 P CB 0.411 31.996 31.700 -0.191 0.000 0.837 369 K N -1.472 118.986 120.400 0.097 0.000 2.186 369 K HA 0.040 4.360 4.320 0.000 0.000 0.202 369 K C 0.628 177.310 176.600 0.138 0.000 1.052 369 K CA -0.057 56.288 56.287 0.097 0.000 0.965 369 K CB -0.256 32.285 32.500 0.069 0.000 0.746 369 K HN 0.116 nan 8.250 nan 0.000 0.457 370 F N 1.870 121.869 119.950 0.082 0.000 2.578 370 F HA -0.014 4.513 4.527 0.000 0.000 0.376 370 F C -0.333 175.456 175.800 -0.018 0.000 1.085 370 F CA -0.113 57.904 58.000 0.029 0.000 1.260 370 F CB 0.557 39.577 39.000 0.033 0.000 1.095 370 F HN -0.344 nan 8.300 nan 0.000 0.573 371 V N 8.036 127.528 119.914 -0.704 0.000 2.407 371 V HA 0.356 4.476 4.120 0.000 0.000 0.291 371 V C -1.958 173.649 176.094 -0.811 0.000 1.018 371 V CA -1.674 60.297 62.300 -0.550 0.000 0.842 371 V CB 1.101 32.698 31.823 -0.377 0.000 0.996 371 V HN 0.661 nan 8.190 nan 0.000 0.426 372 P HA 0.153 nan 4.420 nan 0.000 0.275 372 P C -0.729 176.282 177.300 -0.482 0.000 1.266 372 P CA -0.460 62.231 63.100 -0.682 0.000 0.793 372 P CB 0.861 31.757 31.700 -1.340 0.000 1.074 373 Q N 0.825 120.411 119.800 -0.357 0.000 2.286 373 Q HA 0.179 4.519 4.340 0.000 0.000 0.257 373 Q C -0.342 175.518 176.000 -0.234 0.000 0.941 373 Q CA -0.316 55.339 55.803 -0.247 0.000 0.912 373 Q CB 0.649 29.292 28.738 -0.158 0.000 1.192 373 Q HN 0.333 nan 8.270 nan 0.000 0.410 374 R N 2.383 122.762 120.500 -0.202 0.000 2.387 374 R HA 0.419 4.759 4.340 0.000 0.000 0.314 374 R C -1.308 174.908 176.300 -0.140 0.000 0.958 374 R CA -0.181 55.807 56.100 -0.186 0.000 0.846 374 R CB 1.423 31.604 30.300 -0.199 0.000 1.147 374 R HN 0.531 nan 8.270 nan 0.000 0.447 375 T N 2.701 117.181 114.554 -0.123 0.000 2.841 375 T HA 0.371 4.721 4.350 0.000 0.000 0.283 375 T C -0.857 173.790 174.700 -0.088 0.000 1.000 375 T CA -0.500 61.547 62.100 -0.089 0.000 0.977 375 T CB 1.890 70.723 68.868 -0.059 0.000 0.979 375 T HN 0.495 nan 8.240 nan 0.000 0.446 376 T N 3.813 118.330 114.554 -0.060 0.000 2.807 376 T HA 0.673 5.023 4.350 0.000 0.000 0.279 376 T C -0.647 174.084 174.700 0.051 0.000 0.993 376 T CA -0.645 61.437 62.100 -0.029 0.000 0.970 376 T CB 0.587 69.409 68.868 -0.077 0.000 0.950 376 T HN 0.331 nan 8.240 nan 0.000 0.441 377 L N 2.281 123.557 121.223 0.088 0.000 2.408 377 L HA 0.576 4.916 4.340 0.000 0.000 0.268 377 L C 0.240 177.196 176.870 0.143 0.000 0.986 377 L CA -1.249 53.663 54.840 0.120 0.000 0.820 377 L CB 2.152 44.276 42.059 0.109 0.000 1.303 377 L HN 0.441 nan 8.230 nan 0.000 0.411 378 R N 0.738 121.277 120.500 0.065 0.000 2.537 378 R HA 0.121 4.461 4.340 0.000 0.000 0.281 378 R C 0.715 176.942 176.300 -0.120 0.000 0.988 378 R CA 0.902 56.923 56.100 -0.133 0.000 1.077 378 R CB 0.543 30.721 30.300 -0.205 0.000 0.932 378 R HN 0.843 nan 8.270 nan 0.000 0.409 379 G N 1.929 110.600 108.800 -0.215 0.000 3.229 379 G HA2 0.074 4.034 3.960 0.000 0.000 0.165 379 G HA3 0.074 4.034 3.960 0.000 0.000 0.165 379 G C -0.365 174.459 174.900 -0.126 0.000 1.753 379 G CA -0.248 44.828 45.100 -0.038 0.000 1.054 379 G HN 0.559 nan 8.290 nan 0.000 0.544 380 H N -1.050 117.958 119.070 -0.103 0.000 2.544 380 H HA 0.274 4.830 4.556 0.000 0.000 0.342 380 H C 1.412 176.676 175.328 -0.107 0.000 1.185 380 H CA -0.617 55.380 56.048 -0.086 0.000 1.264 380 H CB 2.036 31.775 29.762 -0.039 0.000 1.607 380 H HN 0.181 nan 8.280 nan 0.000 0.550 381 M N 0.200 119.821 119.600 0.036 0.000 2.108 381 M HA -0.117 4.363 4.480 0.000 0.000 0.261 381 M C 1.248 177.556 176.300 0.014 0.000 1.066 381 M CA 1.516 56.816 55.300 -0.001 0.000 1.107 381 M CB 0.070 32.671 32.600 0.002 0.000 1.356 381 M HN 0.406 nan 8.290 nan 0.000 0.406 382 T N -1.227 113.350 114.554 0.039 0.000 2.922 382 T HA 0.194 4.544 4.350 0.000 0.000 0.285 382 T C 0.935 175.640 174.700 0.010 0.000 1.005 382 T CA -0.216 61.892 62.100 0.014 0.000 1.061 382 T CB 1.021 69.887 68.868 -0.005 0.000 1.007 382 T HN 0.325 nan 8.240 nan 0.000 0.502 383 S N 2.050 117.760 115.700 0.016 0.000 2.605 383 S HA 0.222 4.692 4.470 0.000 0.000 0.217 383 S C 0.143 174.797 174.600 0.090 0.000 0.958 383 S CA -0.347 57.903 58.200 0.083 0.000 0.919 383 S CB -0.504 62.773 63.200 0.129 0.000 0.780 383 S HN 0.626 nan 8.310 nan 0.000 0.507 384 V N 0.864 120.678 119.914 -0.167 0.000 2.409 384 V HA 0.608 4.728 4.120 0.000 0.000 0.290 384 V C -0.636 175.103 176.094 -0.591 0.000 1.017 384 V CA -1.252 60.664 62.300 -0.641 0.000 0.841 384 V CB 0.607 32.031 31.823 -0.665 0.000 1.003 384 V HN 0.136 nan 8.190 nan 0.000 0.426 385 I N 4.946 125.137 120.570 -0.632 0.000 2.519 385 I HA 0.392 4.562 4.170 0.000 0.000 0.287 385 I C 1.562 177.439 176.117 -0.400 0.000 1.047 385 I CA 0.081 61.147 61.300 -0.391 0.000 1.381 385 I CB 1.398 39.337 38.000 -0.102 0.000 1.417 385 I HN 0.917 nan 8.210 nan 0.000 0.540 386 T N 0.194 114.555 114.554 -0.320 0.000 2.990 386 T HA 0.230 4.580 4.350 0.000 0.000 0.249 386 T C 0.437 175.032 174.700 -0.174 0.000 1.039 386 T CA 0.005 61.916 62.100 -0.315 0.000 1.036 386 T CB -0.239 68.389 68.868 -0.401 0.000 0.994 386 T HN 0.721 nan 8.240 nan 0.000 0.489 387 C N -0.074 119.172 119.300 -0.089 0.000 3.284 387 C HA 0.859 5.319 4.460 0.000 0.000 0.338 387 C C -1.621 173.398 174.990 0.048 0.000 1.237 387 C CA -1.610 57.406 59.018 -0.004 0.000 1.276 387 C CB 0.710 28.458 27.740 0.013 0.000 1.601 387 C HN 0.548 nan 8.230 nan 0.000 0.494 388 L N 1.470 122.745 121.223 0.086 0.000 2.543 388 L HA 0.606 4.946 4.340 0.000 0.000 0.265 388 L C -1.359 175.593 176.870 0.136 0.000 0.945 388 L CA 0.069 54.978 54.840 0.116 0.000 0.869 388 L CB 1.921 44.048 42.059 0.113 0.000 1.294 388 L HN 0.843 nan 8.230 nan 0.000 0.405 389 Q N 3.812 123.707 119.800 0.157 0.000 2.337 389 Q HA 0.465 4.806 4.340 0.000 0.000 0.266 389 Q C -1.666 174.473 176.000 0.232 0.000 1.023 389 Q CA -0.398 55.509 55.803 0.174 0.000 0.829 389 Q CB 2.976 31.816 28.738 0.170 0.000 1.306 389 Q HN 0.537 nan 8.270 nan 0.000 0.449 390 F N 3.120 123.073 119.950 0.005 0.000 2.610 390 F HA 0.439 4.966 4.527 0.000 0.000 0.355 390 F C -1.064 174.704 175.800 -0.053 0.000 1.140 390 F CA -0.608 57.378 58.000 -0.023 0.000 1.037 390 F CB 0.889 39.862 39.000 -0.044 0.000 1.287 390 F HN 0.362 nan 8.300 nan 0.000 0.457 391 E N 4.016 124.075 120.200 -0.235 0.000 2.354 391 E HA 0.185 4.535 4.350 0.000 0.000 0.283 391 E C -1.171 175.197 176.600 -0.388 0.000 0.938 391 E CA -0.487 55.666 56.400 -0.410 0.000 0.777 391 E CB 1.871 31.296 29.700 -0.457 0.000 1.222 391 E HN 0.511 nan 8.360 nan 0.000 0.423 392 D N 2.191 122.412 120.400 -0.298 0.000 2.686 392 D HA -0.202 4.438 4.640 0.000 0.000 0.235 392 D C -0.144 175.997 176.300 -0.265 0.000 1.160 392 D CA 1.109 54.983 54.000 -0.211 0.000 0.645 392 D CB -1.041 39.678 40.800 -0.134 0.000 1.039 392 D HN 0.598 nan 8.370 nan 0.000 0.423 393 N N -2.357 116.252 118.700 -0.152 0.000 2.828 393 N HA -0.275 4.465 4.740 0.000 0.000 0.248 393 N C -0.748 174.692 175.510 -0.117 0.000 1.044 393 N CA 0.982 53.979 53.050 -0.088 0.000 0.851 393 N CB -1.475 36.878 38.487 -0.223 0.000 1.136 393 N HN 0.459 nan 8.380 nan 0.000 0.572 394 Y N -0.403 119.926 120.300 0.049 0.000 2.393 394 Y HA 0.596 5.146 4.550 0.000 0.000 0.341 394 Y C 0.341 176.349 175.900 0.179 0.000 0.988 394 Y CA -0.892 57.238 58.100 0.049 0.000 1.078 394 Y CB 1.629 40.023 38.460 -0.110 0.000 1.203 394 Y HN -0.199 nan 8.280 nan 0.000 0.453 395 V N 5.632 125.778 119.914 0.386 0.000 2.409 395 V HA 0.521 4.641 4.120 0.000 0.000 0.291 395 V C -0.447 175.859 176.094 0.354 0.000 1.020 395 V CA -0.818 61.673 62.300 0.318 0.000 0.848 395 V CB 1.234 33.157 31.823 0.165 0.000 0.990 395 V HN 0.520 nan 8.190 nan 0.000 0.430 396 I N 4.133 124.859 120.570 0.260 0.000 2.465 396 I HA 0.714 4.884 4.170 0.000 0.000 0.291 396 I C 0.161 176.407 176.117 0.216 0.000 1.014 396 I CA -0.279 61.146 61.300 0.209 0.000 1.093 396 I CB 2.430 40.497 38.000 0.111 0.000 1.267 396 I HN 0.752 nan 8.210 nan 0.000 0.431 397 T N 1.368 116.080 114.554 0.263 0.000 2.900 397 T HA 0.898 5.248 4.350 0.000 0.000 0.295 397 T C -0.328 174.512 174.700 0.233 0.000 1.044 397 T CA -0.863 61.395 62.100 0.263 0.000 0.995 397 T CB 1.973 71.101 68.868 0.432 0.000 1.072 397 T HN 0.820 nan 8.240 nan 0.000 0.473 398 G N -0.259 108.571 108.800 0.049 0.000 2.605 398 G HA2 0.912 4.872 3.960 0.000 0.000 0.296 398 G HA3 0.912 4.872 3.960 0.000 0.000 0.296 398 G C -1.130 173.608 174.900 -0.271 0.000 1.304 398 G CA -0.562 44.533 45.100 -0.009 0.000 0.941 398 G HN 1.272 nan 8.290 nan 0.000 0.475 399 A N -0.094 122.590 122.820 -0.226 0.000 2.493 399 A HA 0.643 4.963 4.320 0.000 0.000 0.300 399 A C -0.067 177.513 177.584 -0.007 0.000 1.152 399 A CA -0.237 51.640 52.037 -0.267 0.000 0.643 399 A CB 0.489 19.116 19.000 -0.622 0.000 1.316 399 A HN 0.484 nan 8.150 nan 0.000 0.469 400 D N 0.212 120.620 120.400 0.013 0.000 2.371 400 D HA -0.014 4.626 4.640 0.000 0.000 0.221 400 D C 0.725 177.068 176.300 0.073 0.000 0.986 400 D CA 1.526 55.597 54.000 0.119 0.000 0.899 400 D CB 0.173 41.032 40.800 0.098 0.000 0.902 400 D HN 0.532 nan 8.370 nan 0.000 0.530 401 D N -0.277 120.163 120.400 0.067 0.000 2.340 401 D HA -0.030 4.610 4.640 0.000 0.000 0.220 401 D C 0.288 176.639 176.300 0.086 0.000 1.039 401 D CA 0.094 54.140 54.000 0.077 0.000 0.866 401 D CB -0.066 40.794 40.800 0.100 0.000 0.913 401 D HN 0.059 nan 8.370 nan 0.000 0.523 402 K N -1.551 118.903 120.400 0.090 0.000 3.470 402 K HA -0.108 4.212 4.320 0.000 0.000 0.305 402 K C -0.343 176.337 176.600 0.133 0.000 1.363 402 K CA 0.728 57.077 56.287 0.104 0.000 0.927 402 K CB -1.107 31.450 32.500 0.095 0.000 1.355 402 K HN 0.219 nan 8.250 nan 0.000 0.466 403 M N 0.766 120.446 119.600 0.132 0.000 2.528 403 M HA 0.513 4.993 4.480 0.000 0.000 0.321 403 M C -0.165 176.208 176.300 0.121 0.000 1.153 403 M CA -0.627 54.729 55.300 0.094 0.000 0.951 403 M CB 1.363 34.003 32.600 0.067 0.000 1.705 403 M HN 0.033 nan 8.290 nan 0.000 0.451 404 I N 2.921 123.450 120.570 -0.067 0.000 2.404 404 I HA 0.453 4.623 4.170 0.000 0.000 0.293 404 I C -0.030 176.009 176.117 -0.130 0.000 0.992 404 I CA -0.702 60.538 61.300 -0.099 0.000 1.149 404 I CB 1.388 39.150 38.000 -0.398 0.000 1.315 404 I HN 0.434 nan 8.210 nan 0.000 0.446 405 R N 5.725 126.199 120.500 -0.043 0.000 2.393 405 R HA 0.574 4.914 4.340 0.000 0.000 0.315 405 R C -1.295 174.919 176.300 -0.144 0.000 0.952 405 R CA -0.835 55.186 56.100 -0.131 0.000 0.842 405 R CB 2.090 32.252 30.300 -0.231 0.000 1.163 405 R HN 0.306 nan 8.270 nan 0.000 0.450 406 V N 4.673 124.428 119.914 -0.266 0.000 2.370 406 V HA 0.390 4.510 4.120 0.000 0.000 0.279 406 V C -0.711 175.214 176.094 -0.282 0.000 1.029 406 V CA -0.678 61.509 62.300 -0.189 0.000 0.870 406 V CB 0.548 32.242 31.823 -0.215 0.000 0.984 406 V HN 0.552 nan 8.190 nan 0.000 0.451 407 Y N 1.705 122.077 120.300 0.119 0.000 2.549 407 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 407 Y C 0.035 176.023 175.900 0.146 0.000 1.053 407 Y CA -1.225 56.952 58.100 0.128 0.000 1.105 407 Y CB 1.476 40.019 38.460 0.138 0.000 1.258 407 Y HN 0.655 nan 8.280 nan 0.000 0.478 408 D N -0.254 120.296 120.400 0.250 0.000 2.280 408 D HA 0.212 4.852 4.640 0.000 0.000 0.236 408 D C 0.406 176.767 176.300 0.102 0.000 1.082 408 D CA -0.458 53.614 54.000 0.121 0.000 0.834 408 D CB 1.411 42.239 40.800 0.046 0.000 1.100 408 D HN 0.491 nan 8.370 nan 0.000 0.486 409 S N 2.947 118.696 115.700 0.082 0.000 2.501 409 S HA 0.007 4.477 4.470 0.000 0.000 0.220 409 S C 1.761 176.395 174.600 0.057 0.000 0.997 409 S CA 0.014 58.256 58.200 0.070 0.000 0.919 409 S CB -0.333 62.960 63.200 0.155 0.000 0.778 409 S HN 0.584 nan 8.310 nan 0.000 0.523 410 I N 2.602 123.194 120.570 0.036 0.000 2.188 410 I HA -0.046 4.124 4.170 0.000 0.000 0.237 410 I C 1.922 178.050 176.117 0.018 0.000 1.073 410 I CA 1.265 62.580 61.300 0.025 0.000 1.359 410 I CB -0.561 37.438 38.000 -0.002 0.000 1.083 410 I HN 0.242 nan 8.210 nan 0.000 0.412 411 N N 0.813 119.520 118.700 0.012 0.000 2.571 411 N HA -0.031 4.709 4.740 0.000 0.000 0.189 411 N C -0.420 175.107 175.510 0.029 0.000 1.154 411 N CA 0.126 53.186 53.050 0.015 0.000 0.907 411 N CB -0.042 38.451 38.487 0.010 0.000 0.977 411 N HN 0.167 nan 8.380 nan 0.000 0.449 412 K N 0.585 121.008 120.400 0.038 0.000 3.419 412 K HA -0.223 4.097 4.320 0.000 0.000 0.272 412 K C -0.888 175.764 176.600 0.087 0.000 0.973 412 K CA 0.626 56.939 56.287 0.045 0.000 0.749 412 K CB -1.290 31.218 32.500 0.013 0.000 1.403 412 K HN 0.377 nan 8.250 nan 0.000 0.456 413 K N 0.246 120.727 120.400 0.135 0.000 2.512 413 K HA 0.381 4.701 4.320 0.000 0.000 0.263 413 K C -0.932 175.846 176.600 0.297 0.000 0.966 413 K CA -1.023 55.378 56.287 0.190 0.000 0.851 413 K CB 1.191 33.760 32.500 0.114 0.000 1.395 413 K HN -0.037 nan 8.250 nan 0.000 0.440 414 F N 3.409 123.457 119.950 0.163 0.000 2.533 414 F HA 0.149 4.677 4.527 0.000 0.000 0.378 414 F C 0.477 176.236 175.800 -0.068 0.000 1.070 414 F CA -0.455 57.548 58.000 0.005 0.000 1.172 414 F CB 0.250 39.228 39.000 -0.037 0.000 1.085 414 F HN 0.617 nan 8.300 nan 0.000 0.552 415 L N 5.101 125.940 121.223 -0.640 0.000 2.071 415 L HA 0.124 4.464 4.340 0.000 0.000 0.201 415 L C -0.527 175.735 176.870 -1.013 0.000 1.076 415 L CA 0.556 55.043 54.840 -0.589 0.000 0.755 415 L CB -0.285 41.630 42.059 -0.240 0.000 0.915 415 L HN 0.671 nan 8.230 nan 0.000 0.445 416 L N -4.156 116.319 121.223 -1.247 0.000 2.845 416 L HA 0.358 4.698 4.340 0.000 0.000 0.256 416 L C -0.878 175.753 176.870 -0.399 0.000 0.968 416 L CA -0.665 53.640 54.840 -0.893 0.000 0.944 416 L CB 1.220 43.028 42.059 -0.418 0.000 1.494 416 L HN -0.149 nan 8.230 nan 0.000 0.419 417 Q N 1.459 121.226 119.800 -0.054 0.000 2.274 417 Q HA 0.716 5.056 4.340 0.000 0.000 0.256 417 Q C -1.437 174.502 176.000 -0.102 0.000 0.927 417 Q CA -0.529 55.267 55.803 -0.012 0.000 0.939 417 Q CB 1.254 30.032 28.738 0.066 0.000 1.201 417 Q HN 0.771 nan 8.270 nan 0.000 0.426 418 L N 3.653 124.750 121.223 -0.211 0.000 2.262 418 L HA 0.397 4.737 4.340 0.000 0.000 0.288 418 L C -0.169 176.551 176.870 -0.251 0.000 1.035 418 L CA -0.425 54.236 54.840 -0.297 0.000 0.820 418 L CB 1.265 42.861 42.059 -0.771 0.000 1.204 418 L HN 0.660 nan 8.230 nan 0.000 0.424 419 S N 0.875 116.581 115.700 0.011 0.000 2.689 419 S HA 0.934 5.404 4.470 0.000 0.000 0.306 419 S C 0.448 175.197 174.600 0.248 0.000 1.104 419 S CA 0.111 58.371 58.200 0.100 0.000 0.973 419 S CB 2.367 65.605 63.200 0.064 0.000 1.121 419 S HN 0.836 nan 8.310 nan 0.000 0.523 420 G N -0.102 108.818 108.800 0.199 0.000 3.211 420 G HA2 -0.060 3.900 3.960 0.000 0.000 0.202 420 G HA3 -0.060 3.900 3.960 0.000 0.000 0.202 420 G C -0.096 174.860 174.900 0.093 0.000 1.035 420 G CA -0.539 44.642 45.100 0.134 0.000 0.846 420 G HN 0.808 nan 8.290 nan 0.000 0.464 421 H N 1.819 121.013 119.070 0.206 0.000 2.972 421 H HA 0.152 4.708 4.556 0.000 0.000 0.343 421 H C 0.441 175.805 175.328 0.061 0.000 1.054 421 H CA 0.822 56.946 56.048 0.127 0.000 1.412 421 H CB 1.019 30.866 29.762 0.143 0.000 1.385 421 H HN 0.227 nan 8.280 nan 0.000 0.600 422 D N 1.879 122.390 120.400 0.185 0.000 2.339 422 D HA 0.109 4.749 4.640 0.000 0.000 0.217 422 D C 1.202 177.527 176.300 0.041 0.000 1.050 422 D CA 0.325 54.377 54.000 0.087 0.000 0.856 422 D CB 0.883 41.715 40.800 0.053 0.000 0.922 422 D HN 0.645 nan 8.370 nan 0.000 0.518 423 G N -0.788 108.026 108.800 0.024 0.000 3.086 423 G HA2 0.505 4.465 3.960 0.000 0.000 0.282 423 G HA3 0.505 4.465 3.960 0.000 0.000 0.282 423 G C -0.177 174.654 174.900 -0.115 0.000 1.343 423 G CA -0.505 44.544 45.100 -0.085 0.000 0.895 423 G HN 0.041 nan 8.290 nan 0.000 0.557 424 G N -1.312 107.357 108.800 -0.218 0.000 2.527 424 G HA2 0.453 4.413 3.960 0.000 0.000 0.248 424 G HA3 0.453 4.413 3.960 0.000 0.000 0.248 424 G C -0.293 174.556 174.900 -0.085 0.000 1.231 424 G CA -0.131 44.915 45.100 -0.090 0.000 0.838 424 G HN 0.693 nan 8.290 nan 0.000 0.570 425 V N 2.048 122.041 119.914 0.131 0.000 2.432 425 V HA 0.167 4.287 4.120 0.000 0.000 0.271 425 V C 0.361 176.734 176.094 0.465 0.000 1.046 425 V CA -0.170 62.190 62.300 0.100 0.000 0.945 425 V CB 1.252 33.094 31.823 0.031 0.000 0.992 425 V HN 0.965 nan 8.190 nan 0.000 0.471 426 W N 2.812 124.043 121.300 -0.115 0.000 2.907 426 W HA 0.540 5.200 4.660 0.000 0.000 0.271 426 W C 0.576 177.073 176.519 -0.037 0.000 1.253 426 W CA 0.202 57.503 57.345 -0.074 0.000 1.501 426 W CB 0.747 30.166 29.460 -0.069 0.000 1.047 426 W HN 0.668 nan 8.180 nan 0.000 0.610 427 A N 0.946 123.875 122.820 0.182 0.000 2.589 427 A HA 0.631 4.951 4.320 0.000 0.000 0.296 427 A C -1.741 175.917 177.584 0.124 0.000 1.062 427 A CA -0.523 51.590 52.037 0.126 0.000 0.686 427 A CB 0.986 20.065 19.000 0.132 0.000 1.282 427 A HN 0.117 nan 8.150 nan 0.000 0.404 428 L N -1.011 120.284 121.223 0.119 0.000 2.505 428 L HA 0.961 5.301 4.340 0.000 0.000 0.259 428 L C -0.869 176.087 176.870 0.142 0.000 0.952 428 L CA -0.898 54.021 54.840 0.131 0.000 0.840 428 L CB 1.810 43.933 42.059 0.106 0.000 1.358 428 L HN 0.573 nan 8.230 nan 0.000 0.409 429 K N 1.407 121.897 120.400 0.151 0.000 2.471 429 K HA 0.552 4.872 4.320 0.000 0.000 0.252 429 K C -1.840 174.862 176.600 0.171 0.000 0.938 429 K CA -0.482 55.903 56.287 0.163 0.000 0.796 429 K CB 1.407 33.993 32.500 0.144 0.000 1.161 429 K HN 0.667 nan 8.250 nan 0.000 0.425 430 Y N 2.817 123.165 120.300 0.079 0.000 2.299 430 Y HA 0.625 5.175 4.550 0.000 0.000 0.326 430 Y C -0.805 175.138 175.900 0.072 0.000 1.164 430 Y CA -0.260 57.877 58.100 0.060 0.000 1.234 430 Y CB 1.126 39.624 38.460 0.062 0.000 1.219 430 Y HN 0.669 nan 8.280 nan 0.000 0.497 431 A N 4.594 127.042 122.820 -0.620 0.000 2.374 431 A HA 0.351 4.671 4.320 0.000 0.000 0.317 431 A C -1.389 175.795 177.584 -0.667 0.000 1.094 431 A CA -0.873 50.920 52.037 -0.407 0.000 0.765 431 A CB 0.230 19.107 19.000 -0.204 0.000 1.268 431 A HN 0.964 nan 8.150 nan 0.000 0.438 432 H N 0.350 119.282 119.070 -0.230 0.000 3.152 432 H HA 0.267 4.823 4.556 0.000 0.000 0.319 432 H C 1.379 176.638 175.328 -0.115 0.000 0.994 432 H CA 2.353 58.374 56.048 -0.046 0.000 1.370 432 H CB 0.406 30.190 29.762 0.038 0.000 1.322 432 H HN 1.718 nan 8.280 nan 0.000 0.590 433 G N 2.355 110.953 108.800 -0.336 0.000 2.135 433 G HA2 -0.051 3.909 3.960 0.000 0.000 0.183 433 G HA3 -0.051 3.909 3.960 0.000 0.000 0.183 433 G C 0.877 175.745 174.900 -0.054 0.000 1.004 433 G CA 0.421 45.444 45.100 -0.127 0.000 0.677 433 G HN 1.656 nan 8.290 nan 0.000 0.512 434 G N -0.904 107.912 108.800 0.026 0.000 2.176 434 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 434 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 434 G C 0.277 175.087 174.900 -0.150 0.000 1.024 434 G CA 0.594 45.717 45.100 0.038 0.000 0.755 434 G HN 1.395 nan 8.290 nan 0.000 0.507 435 I N -0.444 119.912 120.570 -0.357 0.000 2.412 435 I HA 0.693 4.863 4.170 0.000 0.000 0.296 435 I C -0.031 175.919 176.117 -0.278 0.000 0.987 435 I CA -1.138 60.003 61.300 -0.265 0.000 1.180 435 I CB 1.703 39.563 38.000 -0.232 0.000 1.340 435 I HN 0.058 nan 8.210 nan 0.000 0.455 436 L N 6.682 127.874 121.223 -0.052 0.000 2.401 436 L HA 0.668 5.008 4.340 0.000 0.000 0.266 436 L C -1.005 175.966 176.870 0.169 0.000 0.991 436 L CA -0.542 54.338 54.840 0.067 0.000 0.818 436 L CB 2.193 44.315 42.059 0.105 0.000 1.321 436 L HN 0.279 nan 8.230 nan 0.000 0.413 437 V N 2.726 122.730 119.914 0.150 0.000 2.588 437 V HA 0.806 4.926 4.120 0.000 0.000 0.304 437 V C -0.416 175.814 176.094 0.226 0.000 1.042 437 V CA -0.364 62.030 62.300 0.156 0.000 0.877 437 V CB 1.896 33.760 31.823 0.068 0.000 0.996 437 V HN 0.903 nan 8.190 nan 0.000 0.425 438 S N 2.703 118.599 115.700 0.327 0.000 2.634 438 S HA 0.969 5.439 4.470 0.000 0.000 0.296 438 S C -0.274 174.490 174.600 0.272 0.000 1.104 438 S CA -0.417 57.974 58.200 0.317 0.000 0.920 438 S CB 2.260 65.736 63.200 0.460 0.000 1.111 438 S HN 1.189 nan 8.310 nan 0.000 0.493 439 G N -0.325 108.572 108.800 0.162 0.000 2.571 439 G HA2 0.662 4.622 3.960 0.000 0.000 0.304 439 G HA3 0.662 4.622 3.960 0.000 0.000 0.304 439 G C -1.158 173.700 174.900 -0.070 0.000 1.314 439 G CA -0.659 44.496 45.100 0.091 0.000 0.975 439 G HN 0.958 nan 8.290 nan 0.000 0.485 440 S N -0.881 114.724 115.700 -0.159 0.000 2.618 440 S HA 0.558 5.028 4.470 0.000 0.000 0.277 440 S C 1.512 175.925 174.600 -0.313 0.000 1.138 440 S CA 0.432 58.430 58.200 -0.337 0.000 0.844 440 S CB 1.429 64.246 63.200 -0.639 0.000 1.127 440 S HN 1.277 nan 8.310 nan 0.000 0.474 441 T N -0.178 114.070 114.554 -0.510 0.000 3.025 441 T HA -0.114 4.236 4.350 0.000 0.000 0.270 441 T C 0.894 175.455 174.700 -0.231 0.000 1.126 441 T CA 1.715 63.527 62.100 -0.480 0.000 1.105 441 T CB -0.821 67.667 68.868 -0.633 0.000 0.884 441 T HN 0.720 nan 8.240 nan 0.000 0.522 442 D N 2.080 122.400 120.400 -0.133 0.000 2.363 442 D HA -0.107 4.533 4.640 0.000 0.000 0.226 442 D C 1.308 177.618 176.300 0.016 0.000 1.020 442 D CA 0.067 54.055 54.000 -0.020 0.000 0.892 442 D CB -0.668 40.174 40.800 0.070 0.000 0.900 442 D HN 0.683 nan 8.370 nan 0.000 0.531 443 R N -1.377 119.118 120.500 -0.008 0.000 3.953 443 R HA -0.206 4.134 4.340 0.000 0.000 0.340 443 R C -0.238 176.127 176.300 0.110 0.000 1.195 443 R CA 1.365 57.491 56.100 0.042 0.000 0.929 443 R CB -3.570 26.762 30.300 0.053 0.000 1.402 443 R HN 0.476 nan 8.270 nan 0.000 0.540 444 T N -2.173 112.452 114.554 0.117 0.000 2.934 444 T HA 0.658 5.008 4.350 0.000 0.000 0.283 444 T C 0.305 175.086 174.700 0.135 0.000 1.005 444 T CA -0.634 61.534 62.100 0.113 0.000 1.041 444 T CB 2.565 71.475 68.868 0.070 0.000 1.042 444 T HN 0.117 nan 8.240 nan 0.000 0.505 445 V N 2.591 122.504 119.914 -0.000 0.000 2.417 445 V HA 0.557 4.677 4.120 0.000 0.000 0.291 445 V C 0.228 176.160 176.094 -0.270 0.000 1.024 445 V CA -0.844 61.412 62.300 -0.074 0.000 0.861 445 V CB 1.202 32.880 31.823 -0.242 0.000 0.985 445 V HN 0.846 nan 8.190 nan 0.000 0.436 446 R N 2.928 123.328 120.500 -0.168 0.000 2.670 446 R HA 0.799 5.139 4.340 0.000 0.000 0.289 446 R C -1.538 174.483 176.300 -0.465 0.000 0.965 446 R CA -0.756 55.058 56.100 -0.476 0.000 0.899 446 R CB 2.607 32.553 30.300 -0.590 0.000 1.173 446 R HN 0.507 nan 8.270 nan 0.000 0.456 447 V N 2.390 121.841 119.914 -0.772 0.000 2.448 447 V HA 0.458 4.578 4.120 0.000 0.000 0.295 447 V C -1.007 174.710 176.094 -0.629 0.000 1.025 447 V CA -0.829 61.151 62.300 -0.533 0.000 0.859 447 V CB 1.182 32.683 31.823 -0.536 0.000 0.988 447 V HN 0.656 nan 8.190 nan 0.000 0.431 448 W N 1.535 122.708 121.300 -0.213 0.000 2.706 448 W HA 0.633 5.293 4.660 0.000 0.000 0.346 448 W C -0.463 175.930 176.519 -0.210 0.000 1.071 448 W CA -0.683 56.535 57.345 -0.211 0.000 1.206 448 W CB 1.093 30.455 29.460 -0.164 0.000 1.413 448 W HN 0.470 nan 8.180 nan 0.000 0.542 449 D N 1.581 121.976 120.400 -0.008 0.000 2.381 449 D HA 0.324 4.964 4.640 0.000 0.000 0.235 449 D C 0.505 176.788 176.300 -0.028 0.000 1.068 449 D CA -0.320 53.649 54.000 -0.051 0.000 0.832 449 D CB 1.144 41.883 40.800 -0.100 0.000 1.101 449 D HN 0.380 nan 8.370 nan 0.000 0.515 450 I N 3.164 123.692 120.570 -0.070 0.000 2.202 450 I HA -0.196 3.974 4.170 0.000 0.000 0.242 450 I C 2.243 178.326 176.117 -0.055 0.000 1.091 450 I CA 0.743 61.971 61.300 -0.119 0.000 1.368 450 I CB 0.024 37.837 38.000 -0.311 0.000 1.058 450 I HN 0.378 nan 8.210 nan 0.000 0.410 451 K N 0.992 121.386 120.400 -0.009 0.000 2.009 451 K HA -0.197 4.123 4.320 0.000 0.000 0.210 451 K C 2.107 178.711 176.600 0.006 0.000 1.049 451 K CA 1.473 57.777 56.287 0.028 0.000 0.929 451 K CB -0.214 32.319 32.500 0.055 0.000 0.714 451 K HN 0.259 nan 8.250 nan 0.000 0.440 452 K N -0.436 119.964 120.400 -0.002 0.000 2.283 452 K HA -0.055 4.265 4.320 0.000 0.000 0.202 452 K C 0.909 177.505 176.600 -0.007 0.000 1.048 452 K CA 0.789 57.077 56.287 0.001 0.000 0.948 452 K CB 0.047 32.549 32.500 0.004 0.000 0.742 452 K HN 0.445 nan 8.250 nan 0.000 0.458 453 G N 1.785 110.574 108.800 -0.018 0.000 2.212 453 G HA2 -0.271 3.689 3.960 0.000 0.000 0.255 453 G HA3 -0.271 3.689 3.960 0.000 0.000 0.255 453 G C -0.016 174.902 174.900 0.031 0.000 1.062 453 G CA 0.158 45.251 45.100 -0.013 0.000 0.815 453 G HN 0.424 nan 8.290 nan 0.000 0.497 454 C N -2.226 117.102 119.300 0.046 0.000 3.318 454 C HA 0.783 5.243 4.460 0.000 0.000 0.322 454 C C 0.912 175.903 174.990 0.001 0.000 1.398 454 C CA -1.021 58.029 59.018 0.054 0.000 1.339 454 C CB 1.346 29.059 27.740 -0.044 0.000 1.668 454 C HN 1.267 nan 8.230 nan 0.000 0.462 455 C N 2.837 122.008 119.300 -0.215 0.000 2.651 455 C HA 0.470 4.930 4.460 0.000 0.000 0.410 455 C C 1.989 176.563 174.990 -0.693 0.000 1.372 455 C CA 1.110 59.642 59.018 -0.809 0.000 1.707 455 C CB -0.651 26.455 27.740 -1.056 0.000 2.501 455 C HN 1.122 nan 8.230 nan 0.000 0.598 456 T N 2.458 116.553 114.554 -0.766 0.000 2.939 456 T HA 0.129 4.479 4.350 0.000 0.000 0.254 456 T C 0.569 174.816 174.700 -0.755 0.000 1.041 456 T CA 0.857 62.390 62.100 -0.946 0.000 1.142 456 T CB -0.093 68.350 68.868 -0.708 0.000 0.874 456 T HN 0.834 nan 8.240 nan 0.000 0.452 457 H N 0.044 118.762 119.070 -0.587 0.000 2.771 457 H HA 0.611 5.167 4.556 0.000 0.000 0.361 457 H C -1.491 173.401 175.328 -0.725 0.000 1.108 457 H CA -0.898 54.843 56.048 -0.512 0.000 1.201 457 H CB 2.511 31.895 29.762 -0.630 0.000 1.681 457 H HN 0.034 nan 8.280 nan 0.000 0.534 458 V N 3.882 123.591 119.914 -0.341 0.000 2.417 458 V HA 0.283 4.403 4.120 0.000 0.000 0.291 458 V C -0.347 175.717 176.094 -0.049 0.000 1.024 458 V CA -0.524 61.568 62.300 -0.346 0.000 0.861 458 V CB 0.976 32.642 31.823 -0.263 0.000 0.985 458 V HN 0.610 nan 8.190 nan 0.000 0.436 459 F N 2.763 122.569 119.950 -0.240 0.000 2.366 459 F HA 0.456 4.983 4.527 0.000 0.000 0.366 459 F C 0.759 176.412 175.800 -0.245 0.000 1.096 459 F CA -0.746 57.038 58.000 -0.361 0.000 1.060 459 F CB 1.181 39.510 39.000 -1.119 0.000 1.282 459 F HN 0.518 nan 8.300 nan 0.000 0.450 460 E N 0.989 121.280 120.200 0.152 0.000 2.349 460 E HA 0.543 4.893 4.350 0.000 0.000 0.262 460 E C 0.736 177.481 176.600 0.242 0.000 1.088 460 E CA 0.192 56.688 56.400 0.159 0.000 0.899 460 E CB 1.504 31.292 29.700 0.147 0.000 1.044 460 E HN 0.869 nan 8.360 nan 0.000 0.420 461 G N 1.061 109.979 108.800 0.196 0.000 3.511 461 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 461 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 461 G C -0.156 174.765 174.900 0.036 0.000 1.001 461 G CA -0.592 44.599 45.100 0.152 0.000 0.877 461 G HN 0.492 nan 8.290 nan 0.000 0.450 462 H N 0.891 119.968 119.070 0.012 0.000 2.707 462 H HA 0.283 4.839 4.556 0.000 0.000 0.359 462 H C 0.746 176.070 175.328 -0.007 0.000 1.113 462 H CA 0.576 56.549 56.048 -0.124 0.000 1.422 462 H CB 0.817 30.513 29.762 -0.111 0.000 1.443 462 H HN 0.344 nan 8.280 nan 0.000 0.591 463 N N 0.240 119.034 118.700 0.157 0.000 2.236 463 N HA 0.032 4.772 4.740 0.000 0.000 0.196 463 N C -0.184 175.367 175.510 0.069 0.000 1.114 463 N CA -0.003 53.107 53.050 0.100 0.000 0.859 463 N CB 0.716 39.259 38.487 0.094 0.000 0.982 463 N HN 0.259 nan 8.380 nan 0.000 0.493 464 S N -0.924 114.810 115.700 0.057 0.000 2.643 464 S HA 0.206 4.676 4.470 0.000 0.000 0.270 464 S C -0.966 173.599 174.600 -0.057 0.000 1.166 464 S CA -0.582 57.617 58.200 -0.002 0.000 0.815 464 S CB 0.983 64.184 63.200 0.001 0.000 1.139 464 S HN -0.025 nan 8.310 nan 0.000 0.472 465 T N 2.048 116.541 114.554 -0.102 0.000 2.867 465 T HA 0.096 4.446 4.350 0.000 0.000 0.290 465 T C -0.055 174.542 174.700 -0.171 0.000 1.025 465 T CA 0.277 62.275 62.100 -0.170 0.000 1.146 465 T CB -0.151 68.581 68.868 -0.228 0.000 1.024 465 T HN 0.460 nan 8.240 nan 0.000 0.519 466 V N 5.412 125.234 119.914 -0.154 0.000 2.405 466 V HA 0.188 4.308 4.120 0.000 0.000 0.264 466 V C 1.299 177.385 176.094 -0.013 0.000 1.048 466 V CA -0.187 62.032 62.300 -0.135 0.000 0.966 466 V CB 0.848 32.655 31.823 -0.027 0.000 1.015 466 V HN 0.683 nan 8.190 nan 0.000 0.477 467 R N 3.665 124.169 120.500 0.005 0.000 2.189 467 R HA 0.190 4.530 4.340 0.000 0.000 0.203 467 R C 0.440 176.814 176.300 0.123 0.000 1.012 467 R CA 0.962 57.147 56.100 0.141 0.000 1.015 467 R CB 0.022 30.360 30.300 0.063 0.000 0.938 467 R HN 0.890 nan 8.270 nan 0.000 0.472 468 C N -1.348 117.999 119.300 0.077 0.000 3.321 468 C HA 0.839 5.299 4.460 0.000 0.000 0.329 468 C C -1.644 173.413 174.990 0.112 0.000 1.394 468 C CA -1.603 57.469 59.018 0.090 0.000 1.291 468 C CB 1.062 28.843 27.740 0.068 0.000 1.606 468 C HN 0.317 nan 8.230 nan 0.000 0.463 469 L N -0.946 120.355 121.223 0.129 0.000 2.866 469 L HA 0.975 5.315 4.340 0.000 0.000 0.262 469 L C -1.584 175.378 176.870 0.153 0.000 0.986 469 L CA -0.040 54.894 54.840 0.157 0.000 0.925 469 L CB 1.238 43.404 42.059 0.177 0.000 1.484 469 L HN 0.972 nan 8.230 nan 0.000 0.414 470 D N 0.398 120.896 120.400 0.162 0.000 2.626 470 D HA 0.747 5.387 4.640 0.000 0.000 0.278 470 D C -1.590 174.804 176.300 0.157 0.000 1.211 470 D CA -0.153 53.939 54.000 0.153 0.000 0.903 470 D CB 2.507 43.397 40.800 0.150 0.000 1.408 470 D HN 0.765 nan 8.370 nan 0.000 0.454 471 I N 1.257 121.912 120.570 0.141 0.000 2.533 471 I HA 0.435 4.605 4.170 0.000 0.000 0.290 471 I C -0.315 175.874 176.117 0.119 0.000 1.056 471 I CA -0.959 60.422 61.300 0.135 0.000 1.057 471 I CB 1.966 40.029 38.000 0.105 0.000 1.240 471 I HN 0.230 nan 8.210 nan 0.000 0.423 472 V N 1.798 121.797 119.914 0.141 0.000 2.960 472 V HA 0.680 4.800 4.120 0.000 0.000 0.315 472 V C -0.787 175.395 176.094 0.145 0.000 1.087 472 V CA -0.622 61.743 62.300 0.109 0.000 0.982 472 V CB 2.003 33.889 31.823 0.106 0.000 1.039 472 V HN 0.835 nan 8.190 nan 0.000 0.437 473 E N 1.280 121.530 120.200 0.084 0.000 2.218 473 E HA 0.522 4.872 4.350 0.000 0.000 0.263 473 E C -2.350 174.370 176.600 0.201 0.000 0.879 473 E CA -0.657 55.812 56.400 0.117 0.000 0.762 473 E CB 1.932 31.645 29.700 0.021 0.000 1.166 473 E HN 0.801 nan 8.360 nan 0.000 0.415 474 Y N 3.360 123.739 120.300 0.131 0.000 2.442 474 Y HA 0.264 4.814 4.550 0.000 0.000 0.344 474 Y C -0.449 175.517 175.900 0.109 0.000 0.976 474 Y CA -1.257 56.911 58.100 0.113 0.000 1.040 474 Y CB 1.299 39.840 38.460 0.136 0.000 1.228 474 Y HN 0.621 nan 8.280 nan 0.000 0.451 475 K N 4.387 124.494 120.400 -0.488 0.000 3.100 475 K HA -0.385 3.935 4.320 0.000 0.000 0.261 475 K C 0.129 176.649 176.600 -0.133 0.000 0.920 475 K CA 1.331 57.400 56.287 -0.363 0.000 0.683 475 K CB -1.093 31.127 32.500 -0.467 0.000 1.349 475 K HN 0.854 nan 8.250 nan 0.000 0.473 476 N N -1.053 117.604 118.700 -0.073 0.000 2.850 476 N HA -0.178 4.562 4.740 0.000 0.000 0.249 476 N C -0.809 174.673 175.510 -0.048 0.000 1.060 476 N CA 1.526 54.548 53.050 -0.047 0.000 0.825 476 N CB -0.476 37.980 38.487 -0.052 0.000 1.132 476 N HN 0.496 nan 8.380 nan 0.000 0.564 477 I N 0.207 120.755 120.570 -0.036 0.000 2.474 477 I HA 0.292 4.462 4.170 0.000 0.000 0.294 477 I C 0.291 176.283 176.117 -0.208 0.000 1.005 477 I CA -0.771 60.439 61.300 -0.150 0.000 1.113 477 I CB 1.905 39.782 38.000 -0.206 0.000 1.289 477 I HN -0.091 nan 8.210 nan 0.000 0.436 478 K N 5.039 125.259 120.400 -0.299 0.000 2.183 478 K HA 0.546 4.866 4.320 0.000 0.000 0.274 478 K C -1.685 174.688 176.600 -0.380 0.000 1.009 478 K CA -0.480 55.685 56.287 -0.204 0.000 0.888 478 K CB 1.263 33.704 32.500 -0.099 0.000 1.078 478 K HN 0.358 nan 8.250 nan 0.000 0.459 479 Y N 2.399 122.736 120.300 0.061 0.000 2.425 479 Y HA 0.390 4.940 4.550 0.000 0.000 0.344 479 Y C 0.087 176.052 175.900 0.108 0.000 0.969 479 Y CA -1.088 57.059 58.100 0.079 0.000 1.052 479 Y CB 1.282 39.766 38.460 0.041 0.000 1.215 479 Y HN 0.293 nan 8.280 nan 0.000 0.451 480 I N 3.950 124.718 120.570 0.329 0.000 2.352 480 I HA 0.286 4.456 4.170 0.000 0.000 0.290 480 I C -0.706 175.644 176.117 0.388 0.000 1.036 480 I CA -0.727 60.781 61.300 0.346 0.000 1.336 480 I CB 0.552 38.793 38.000 0.402 0.000 1.407 480 I HN 0.248 nan 8.210 nan 0.000 0.497 481 V N 5.402 125.479 119.914 0.272 0.000 2.357 481 V HA 0.338 4.458 4.120 0.000 0.000 0.284 481 V C 0.280 176.525 176.094 0.252 0.000 1.018 481 V CA -0.435 61.984 62.300 0.198 0.000 0.841 481 V CB 1.590 33.462 31.823 0.081 0.000 0.991 481 V HN 0.867 nan 8.190 nan 0.000 0.437 482 T N 1.529 116.291 114.554 0.347 0.000 2.792 482 T HA 0.758 5.108 4.350 0.000 0.000 0.280 482 T C 0.098 174.964 174.700 0.277 0.000 0.990 482 T CA -0.514 61.806 62.100 0.367 0.000 0.960 482 T CB 1.673 70.901 68.868 0.600 0.000 0.939 482 T HN 0.811 nan 8.240 nan 0.000 0.439 483 G N 0.849 109.721 108.800 0.119 0.000 2.389 483 G HA2 0.580 4.540 3.960 0.000 0.000 0.328 483 G HA3 0.580 4.540 3.960 0.000 0.000 0.328 483 G C -0.832 173.985 174.900 -0.138 0.000 1.133 483 G CA -0.722 44.397 45.100 0.032 0.000 0.891 483 G HN 0.920 nan 8.290 nan 0.000 0.485 484 S N 0.247 115.824 115.700 -0.205 0.000 2.599 484 S HA 0.382 4.852 4.470 0.000 0.000 0.287 484 S C 1.124 175.642 174.600 -0.137 0.000 1.105 484 S CA -0.806 57.206 58.200 -0.314 0.000 0.899 484 S CB 1.603 64.404 63.200 -0.666 0.000 1.100 484 S HN 0.545 nan 8.310 nan 0.000 0.482 485 R N 0.601 121.035 120.500 -0.110 0.000 2.341 485 R HA -0.046 4.294 4.340 0.000 0.000 0.213 485 R C 0.523 176.821 176.300 -0.003 0.000 1.082 485 R CA 1.373 57.444 56.100 -0.049 0.000 1.017 485 R CB -0.374 29.913 30.300 -0.022 0.000 0.860 485 R HN 0.719 nan 8.270 nan 0.000 0.473 486 D N -0.950 119.453 120.400 0.005 0.000 2.363 486 D HA -0.080 4.560 4.640 0.000 0.000 0.226 486 D C 0.039 176.401 176.300 0.104 0.000 1.020 486 D CA 0.310 54.353 54.000 0.071 0.000 0.892 486 D CB -0.172 40.698 40.800 0.118 0.000 0.900 486 D HN 0.269 nan 8.370 nan 0.000 0.531 487 N N -2.172 116.586 118.700 0.097 0.000 2.940 487 N HA -0.169 4.571 4.740 0.000 0.000 0.185 487 N C -0.252 175.382 175.510 0.208 0.000 1.118 487 N CA 1.245 54.385 53.050 0.148 0.000 1.014 487 N CB -1.213 37.364 38.487 0.150 0.000 0.973 487 N HN 0.469 nan 8.380 nan 0.000 0.561 488 T N -0.597 114.084 114.554 0.212 0.000 2.952 488 T HA 0.768 5.118 4.350 0.000 0.000 0.286 488 T C -0.257 174.602 174.700 0.266 0.000 1.024 488 T CA -0.785 61.459 62.100 0.240 0.000 1.029 488 T CB 2.099 71.145 68.868 0.297 0.000 1.094 488 T HN 0.111 nan 8.240 nan 0.000 0.515 489 L N 1.128 122.433 121.223 0.137 0.000 2.334 489 L HA 0.647 4.987 4.340 0.000 0.000 0.270 489 L C -0.345 176.643 176.870 0.197 0.000 1.018 489 L CA -0.843 54.090 54.840 0.154 0.000 0.811 489 L CB 1.293 43.283 42.059 -0.115 0.000 1.271 489 L HN 0.709 nan 8.230 nan 0.000 0.443 490 H N -0.511 118.524 119.070 -0.059 0.000 2.637 490 H HA 0.706 5.262 4.556 0.000 0.000 0.363 490 H C -1.143 173.877 175.328 -0.512 0.000 1.131 490 H CA -0.720 55.085 56.048 -0.404 0.000 1.183 490 H CB 2.051 31.456 29.762 -0.595 0.000 1.637 490 H HN 0.220 nan 8.280 nan 0.000 0.531 491 V N 3.433 122.957 119.914 -0.651 0.000 2.459 491 V HA 0.382 4.502 4.120 0.000 0.000 0.295 491 V C -0.932 174.796 176.094 -0.610 0.000 1.029 491 V CA -0.712 61.304 62.300 -0.473 0.000 0.874 491 V CB 0.772 32.348 31.823 -0.410 0.000 0.985 491 V HN 0.665 nan 8.190 nan 0.000 0.438 492 W N 2.183 123.509 121.300 0.043 0.000 2.882 492 W HA 0.668 5.328 4.660 0.000 0.000 0.345 492 W C -0.230 176.350 176.519 0.102 0.000 1.125 492 W CA -1.070 56.281 57.345 0.011 0.000 1.167 492 W CB 1.126 30.577 29.460 -0.014 0.000 1.431 492 W HN 0.261 nan 8.180 nan 0.000 0.543 493 K N 1.467 122.033 120.400 0.277 0.000 2.249 493 K HA 0.348 4.668 4.320 0.000 0.000 0.280 493 K C -0.532 176.128 176.600 0.100 0.000 1.033 493 K CA -0.910 55.437 56.287 0.101 0.000 0.946 493 K CB 0.908 33.441 32.500 0.055 0.000 1.005 493 K HN 0.342 nan 8.250 nan 0.000 0.469 494 L N 5.975 127.188 121.223 -0.016 0.000 2.477 494 L HA 0.148 4.488 4.340 0.000 0.000 0.272 494 L C -2.266 174.531 176.870 -0.122 0.000 1.157 494 L CA -1.384 53.420 54.840 -0.059 0.000 0.889 494 L CB 0.045 42.062 42.059 -0.071 0.000 1.158 494 L HN 0.456 nan 8.230 nan 0.000 0.473 495 P HA 0.153 nan 4.420 nan 0.000 0.271 495 P C -0.572 176.644 177.300 -0.140 0.000 1.218 495 P CA -0.251 62.627 63.100 -0.369 0.000 0.780 495 P CB 0.984 32.061 31.700 -1.038 0.000 0.901 496 K N 2.240 122.638 120.400 -0.003 0.000 2.290 496 K HA 0.032 4.352 4.320 0.000 0.000 0.225 496 K C 0.657 177.290 176.600 0.054 0.000 1.060 496 K CA 0.153 56.450 56.287 0.017 0.000 0.903 496 K CB -0.420 32.098 32.500 0.029 0.000 1.158 496 K HN 0.607 nan 8.250 nan 0.000 0.460 510 P HA 0.065 nan 4.420 nan 0.000 0.259 510 P C -1.155 176.086 177.300 -0.097 0.000 1.163 510 P CA 0.902 63.978 63.100 -0.040 0.000 0.760 510 P CB 0.380 31.953 31.700 -0.213 0.000 0.762 511 L N 3.381 124.521 121.223 -0.139 0.000 2.315 511 L HA 0.214 4.554 4.340 0.000 0.000 0.283 511 L C 0.342 177.023 176.870 -0.314 0.000 1.089 511 L CA -0.690 54.010 54.840 -0.233 0.000 0.833 511 L CB 0.942 42.924 42.059 -0.129 0.000 1.170 511 L HN 0.164 nan 8.230 nan 0.000 0.442 512 V N 4.497 124.137 119.914 -0.456 0.000 2.439 512 V HA 0.329 4.449 4.120 0.000 0.000 0.282 512 V C -0.348 175.343 176.094 -0.671 0.000 1.039 512 V CA -0.261 61.767 62.300 -0.453 0.000 0.913 512 V CB 1.301 32.850 31.823 -0.456 0.000 0.983 512 V HN 0.357 nan 8.190 nan 0.000 0.460 513 F N 4.079 123.946 119.950 -0.137 0.000 2.366 513 F HA 0.467 4.994 4.527 0.000 0.000 0.366 513 F C 1.298 177.044 175.800 -0.089 0.000 1.096 513 F CA -0.568 57.413 58.000 -0.031 0.000 1.060 513 F CB 0.883 39.996 39.000 0.188 0.000 1.282 513 F HN 0.579 nan 8.300 nan 0.000 0.450 514 H N 0.737 119.901 119.070 0.156 0.000 2.512 514 H HA 0.102 4.658 4.556 0.000 0.000 0.279 514 H C 0.073 175.454 175.328 0.089 0.000 0.999 514 H CA 0.625 56.730 56.048 0.096 0.000 1.283 514 H CB 0.370 30.156 29.762 0.040 0.000 1.421 514 H HN 0.293 nan 8.280 nan 0.000 0.554 515 T N 2.256 116.932 114.554 0.204 0.000 2.864 515 T HA 0.168 4.518 4.350 0.000 0.000 0.299 515 T C -1.998 172.715 174.700 0.022 0.000 1.011 515 T CA -1.481 60.676 62.100 0.095 0.000 0.975 515 T CB 2.506 71.425 68.868 0.086 0.000 0.962 515 T HN -0.054 nan 8.240 nan 0.000 0.448 516 P HA -0.128 nan 4.420 nan 0.000 0.216 516 P C 1.294 178.419 177.300 -0.292 0.000 1.150 516 P CA 1.083 63.845 63.100 -0.563 0.000 0.837 516 P CB 0.242 31.065 31.700 -1.462 0.000 0.786 517 E N 0.136 120.244 120.200 -0.153 0.000 2.114 517 E HA -0.228 4.122 4.350 0.000 0.000 0.199 517 E C 1.262 177.893 176.600 0.050 0.000 1.008 517 E CA 1.309 57.712 56.400 0.005 0.000 0.810 517 E CB -0.593 29.109 29.700 0.003 0.000 0.739 517 E HN 0.484 nan 8.360 nan 0.000 0.456 518 E N 0.270 120.506 120.200 0.060 0.000 2.501 518 E HA 0.086 4.436 4.350 0.000 0.000 0.201 518 E C -0.276 176.409 176.600 0.142 0.000 1.016 518 E CA -0.260 56.197 56.400 0.094 0.000 0.920 518 E CB 0.209 29.974 29.700 0.107 0.000 1.023 518 E HN 0.162 nan 8.360 nan 0.000 0.474 519 N N 1.806 120.567 118.700 0.102 0.000 2.426 519 N HA 0.101 4.841 4.740 0.000 0.000 0.257 519 N C -1.805 173.616 175.510 -0.148 0.000 1.002 519 N CA -1.895 51.151 53.050 -0.007 0.000 0.942 519 N CB 1.053 39.512 38.487 -0.046 0.000 1.112 519 N HN -0.192 nan 8.380 nan 0.000 0.499 520 P HA -0.079 nan 4.420 nan 0.000 0.234 520 P C -0.108 176.893 177.300 -0.498 0.000 1.167 520 P CA 0.919 63.777 63.100 -0.403 0.000 0.763 520 P CB -0.022 31.374 31.700 -0.507 0.000 0.835 521 Y N -2.087 118.050 120.300 -0.272 0.000 2.462 521 Y HA 0.237 4.787 4.550 0.000 0.000 0.261 521 Y C 1.021 176.838 175.900 -0.137 0.000 1.146 521 Y CA -0.712 57.230 58.100 -0.264 0.000 1.283 521 Y CB -0.481 37.701 38.460 -0.463 0.000 1.090 521 Y HN -0.174 nan 8.280 nan 0.000 0.526 522 F N 0.382 120.234 119.950 -0.164 0.000 2.444 522 F HA 0.315 4.842 4.527 0.000 0.000 0.360 522 F C 0.697 176.358 175.800 -0.232 0.000 1.106 522 F CA -0.731 57.145 58.000 -0.207 0.000 1.170 522 F CB 0.764 39.639 39.000 -0.209 0.000 1.113 522 F HN -0.180 nan 8.300 nan 0.000 0.521 523 V N 5.080 124.504 119.914 -0.817 0.000 2.374 523 V HA 0.368 4.488 4.120 0.000 0.000 0.241 523 V C 1.276 176.718 176.094 -1.086 0.000 1.034 523 V CA 1.121 62.993 62.300 -0.714 0.000 1.037 523 V CB -0.904 30.666 31.823 -0.421 0.000 0.682 523 V HN 1.016 nan 8.190 nan 0.000 0.463 524 G N -1.246 106.606 108.800 -1.580 0.000 2.320 524 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 524 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 524 G C -1.981 172.324 174.900 -0.991 0.000 1.306 524 G CA -0.299 44.068 45.100 -1.222 0.000 0.836 524 G HN -0.004 nan 8.290 nan 0.000 0.517 525 V N 0.349 119.896 119.914 -0.611 0.000 2.483 525 V HA 0.600 4.720 4.120 0.000 0.000 0.295 525 V C -0.550 175.296 176.094 -0.414 0.000 1.035 525 V CA -0.816 61.160 62.300 -0.541 0.000 0.896 525 V CB 1.510 33.105 31.823 -0.379 0.000 0.986 525 V HN 0.567 nan 8.190 nan 0.000 0.447 526 L N 5.773 126.724 121.223 -0.453 0.000 2.262 526 L HA 0.535 4.875 4.340 0.000 0.000 0.288 526 L C 0.251 176.931 176.870 -0.317 0.000 1.035 526 L CA 0.060 54.507 54.840 -0.657 0.000 0.820 526 L CB 0.774 41.933 42.059 -1.500 0.000 1.204 526 L HN 0.549 nan 8.230 nan 0.000 0.424 527 R N 1.647 122.128 120.500 -0.033 0.000 2.445 527 R HA 0.756 5.096 4.340 0.000 0.000 0.308 527 R C 0.512 176.977 176.300 0.275 0.000 0.961 527 R CA -0.065 56.110 56.100 0.126 0.000 0.862 527 R CB 1.992 32.332 30.300 0.067 0.000 1.144 527 R HN 0.806 nan 8.270 nan 0.000 0.447 528 G N 0.907 109.845 108.800 0.229 0.000 4.073 528 G HA2 -0.091 3.869 3.960 0.000 0.000 0.183 528 G HA3 -0.091 3.869 3.960 0.000 0.000 0.183 528 G C -0.271 174.646 174.900 0.030 0.000 0.873 528 G CA -0.458 44.691 45.100 0.082 0.000 0.937 528 G HN 0.464 nan 8.290 nan 0.000 0.344 529 H N 1.039 120.218 119.070 0.183 0.000 2.871 529 H HA 0.308 4.864 4.556 0.000 0.000 0.355 529 H C 1.013 176.403 175.328 0.104 0.000 1.092 529 H CA 0.301 56.425 56.048 0.126 0.000 1.420 529 H CB 1.101 30.954 29.762 0.151 0.000 1.400 529 H HN 0.063 nan 8.280 nan 0.000 0.604 530 M N 0.755 120.495 119.600 0.233 0.000 2.333 530 M HA 0.340 4.820 4.480 0.000 0.000 0.257 530 M C 0.392 176.774 176.300 0.138 0.000 1.078 530 M CA 0.004 55.393 55.300 0.149 0.000 1.005 530 M CB -0.213 32.456 32.600 0.115 0.000 1.444 530 M HN 0.540 nan 8.290 nan 0.000 0.496 531 A N -0.497 122.412 122.820 0.149 0.000 2.557 531 A HA 0.584 4.904 4.320 0.000 0.000 0.292 531 A C -0.462 177.163 177.584 0.070 0.000 1.139 531 A CA -0.588 51.523 52.037 0.123 0.000 0.665 531 A CB 0.347 19.441 19.000 0.155 0.000 1.285 531 A HN 0.020 nan 8.150 nan 0.000 0.433 532 S N -0.577 115.149 115.700 0.043 0.000 2.599 532 S HA 0.209 4.679 4.470 0.000 0.000 0.303 532 S C 0.010 174.465 174.600 -0.241 0.000 1.267 532 S CA 0.098 58.242 58.200 -0.093 0.000 1.055 532 S CB -0.322 62.789 63.200 -0.148 0.000 0.790 532 S HN 1.207 nan 8.310 nan 0.000 0.500 533 V N 8.086 127.885 119.914 -0.190 0.000 2.320 533 V HA 0.276 4.396 4.120 0.000 0.000 0.265 533 V C 1.441 177.399 176.094 -0.227 0.000 1.048 533 V CA -0.559 61.618 62.300 -0.205 0.000 0.865 533 V CB 0.894 32.702 31.823 -0.025 0.000 1.043 533 V HN 0.773 nan 8.190 nan 0.000 0.474 534 R N 2.336 122.640 120.500 -0.328 0.000 2.093 534 R HA 0.051 4.391 4.340 0.000 0.000 0.224 534 R C 0.878 177.136 176.300 -0.069 0.000 1.101 534 R CA 0.894 56.834 56.100 -0.267 0.000 0.979 534 R CB 0.196 30.346 30.300 -0.250 0.000 0.877 534 R HN 0.657 nan 8.270 nan 0.000 0.441 535 T N -0.023 114.514 114.554 -0.028 0.000 3.032 535 T HA 0.542 4.892 4.350 0.000 0.000 0.312 535 T C -1.472 173.272 174.700 0.075 0.000 1.078 535 T CA -0.616 61.508 62.100 0.039 0.000 1.028 535 T CB 1.065 69.961 68.868 0.045 0.000 1.091 535 T HN -0.099 nan 8.240 nan 0.000 0.457 536 V N 1.970 121.946 119.914 0.103 0.000 2.876 536 V HA 0.960 5.080 4.120 0.000 0.000 0.312 536 V C -0.269 175.915 176.094 0.150 0.000 1.085 536 V CA -0.992 61.389 62.300 0.135 0.000 0.945 536 V CB 1.822 33.727 31.823 0.136 0.000 1.017 536 V HN 0.892 nan 8.190 nan 0.000 0.428 537 S N 1.475 117.282 115.700 0.178 0.000 2.720 537 S HA 0.815 5.285 4.470 0.000 0.000 0.278 537 S C -0.288 174.477 174.600 0.274 0.000 1.172 537 S CA 0.291 58.622 58.200 0.218 0.000 1.019 537 S CB 0.985 64.329 63.200 0.239 0.000 1.049 537 S HN 1.696 nan 8.310 nan 0.000 0.483 538 G N 2.001 110.961 108.800 0.266 0.000 2.569 538 G HA2 0.700 4.660 3.960 0.000 0.000 0.300 538 G HA3 0.700 4.660 3.960 0.000 0.000 0.300 538 G C -1.777 173.335 174.900 0.354 0.000 1.269 538 G CA -0.602 44.687 45.100 0.315 0.000 0.959 538 G HN 0.814 nan 8.290 nan 0.000 0.478 539 H N -1.094 118.165 119.070 0.314 0.000 2.966 539 H HA 0.532 5.088 4.556 0.000 0.000 0.347 539 H C 0.655 176.086 175.328 0.171 0.000 1.048 539 H CA 0.993 57.106 56.048 0.108 0.000 1.295 539 H CB 1.395 31.002 29.762 -0.258 0.000 1.744 539 H HN 1.509 nan 8.280 nan 0.000 0.513 540 G N 3.944 112.653 108.800 -0.151 0.000 2.583 540 G HA2 -0.421 3.539 3.960 0.000 0.000 0.292 540 G HA3 -0.421 3.539 3.960 0.000 0.000 0.292 540 G C 0.789 175.661 174.900 -0.046 0.000 1.203 540 G CA 0.543 45.669 45.100 0.043 0.000 0.987 540 G HN 0.964 nan 8.290 nan 0.000 0.554 541 N N 0.893 119.411 118.700 -0.304 0.000 2.322 541 N HA 0.133 4.873 4.740 0.000 0.000 0.194 541 N C 0.467 175.807 175.510 -0.283 0.000 1.126 541 N CA 0.483 53.183 53.050 -0.583 0.000 0.845 541 N CB 0.305 38.062 38.487 -1.216 0.000 0.976 541 N HN 0.490 nan 8.380 nan 0.000 0.475 542 I N 1.406 121.911 120.570 -0.110 0.000 2.377 542 I HA 0.389 4.559 4.170 0.000 0.000 0.293 542 I C -0.377 175.671 176.117 -0.116 0.000 0.987 542 I CA -1.087 60.128 61.300 -0.142 0.000 1.185 542 I CB 1.658 39.528 38.000 -0.217 0.000 1.341 542 I HN -0.261 nan 8.210 nan 0.000 0.455 543 V N 6.751 126.616 119.914 -0.081 0.000 2.709 543 V HA 0.529 4.649 4.120 0.000 0.000 0.308 543 V C -0.332 175.820 176.094 0.096 0.000 1.062 543 V CA -0.669 61.653 62.300 0.038 0.000 0.901 543 V CB 2.985 34.846 31.823 0.063 0.000 1.003 543 V HN 0.442 nan 8.190 nan 0.000 0.425 544 V N 3.643 123.605 119.914 0.081 0.000 2.495 544 V HA 0.739 4.859 4.120 0.000 0.000 0.298 544 V C -0.051 176.159 176.094 0.192 0.000 1.031 544 V CA -0.469 61.887 62.300 0.092 0.000 0.871 544 V CB 2.102 33.920 31.823 -0.009 0.000 0.988 544 V HN 0.984 nan 8.190 nan 0.000 0.432 545 S N 2.463 118.323 115.700 0.267 0.000 2.536 545 S HA 0.939 5.409 4.470 0.000 0.000 0.298 545 S C -0.170 174.557 174.600 0.213 0.000 1.083 545 S CA -0.500 57.879 58.200 0.298 0.000 0.995 545 S CB 2.113 65.646 63.200 0.555 0.000 1.058 545 S HN 1.156 nan 8.310 nan 0.000 0.488 546 G N -0.100 108.742 108.800 0.070 0.000 2.481 546 G HA2 0.659 4.619 3.960 0.000 0.000 0.315 546 G HA3 0.659 4.619 3.960 0.000 0.000 0.315 546 G C -1.175 173.600 174.900 -0.208 0.000 1.231 546 G CA -0.740 44.342 45.100 -0.031 0.000 0.968 546 G HN 0.841 nan 8.290 nan 0.000 0.482 547 S N -0.883 114.656 115.700 -0.268 0.000 2.599 547 S HA 0.455 4.925 4.470 0.000 0.000 0.287 547 S C 0.108 174.743 174.600 0.059 0.000 1.105 547 S CA -0.617 57.380 58.200 -0.337 0.000 0.899 547 S CB 0.954 63.738 63.200 -0.694 0.000 1.100 547 S HN 0.418 nan 8.310 nan 0.000 0.482 548 Y N 1.811 122.069 120.300 -0.069 0.000 2.639 548 Y HA -0.009 4.541 4.550 0.000 0.000 0.297 548 Y C 1.900 177.807 175.900 0.011 0.000 1.151 548 Y CA 0.910 59.006 58.100 -0.005 0.000 1.335 548 Y CB -0.762 37.709 38.460 0.017 0.000 0.994 548 Y HN 0.753 nan 8.280 nan 0.000 0.548 549 D N -1.514 118.981 120.400 0.159 0.000 2.363 549 D HA -0.108 4.533 4.640 0.000 0.000 0.226 549 D C 0.091 176.464 176.300 0.122 0.000 1.020 549 D CA 0.519 54.599 54.000 0.134 0.000 0.892 549 D CB -0.424 40.466 40.800 0.151 0.000 0.900 549 D HN 0.129 nan 8.370 nan 0.000 0.531 550 N N -1.613 117.160 118.700 0.122 0.000 2.937 550 N HA -0.142 4.598 4.740 0.000 0.000 0.248 550 N C -0.838 174.760 175.510 0.147 0.000 1.069 550 N CA 1.063 54.190 53.050 0.129 0.000 0.822 550 N CB -2.077 36.488 38.487 0.131 0.000 1.122 550 N HN 0.307 nan 8.380 nan 0.000 0.554 551 T N 0.519 115.145 114.554 0.119 0.000 2.900 551 T HA 0.724 5.074 4.350 0.000 0.000 0.295 551 T C -0.321 174.437 174.700 0.097 0.000 1.044 551 T CA -0.501 61.659 62.100 0.100 0.000 0.995 551 T CB 1.846 70.790 68.868 0.127 0.000 1.072 551 T HN 0.057 nan 8.240 nan 0.000 0.473 552 L N 3.159 124.348 121.223 -0.058 0.000 2.317 552 L HA 0.640 4.980 4.340 0.000 0.000 0.281 552 L C -0.456 176.291 176.870 -0.205 0.000 1.024 552 L CA -0.553 54.229 54.840 -0.095 0.000 0.810 552 L CB 1.311 43.179 42.059 -0.318 0.000 1.240 552 L HN 0.516 nan 8.230 nan 0.000 0.427 553 I N 2.720 123.169 120.570 -0.200 0.000 2.412 553 I HA 0.401 4.571 4.170 0.000 0.000 0.296 553 I C -0.579 175.164 176.117 -0.623 0.000 0.987 553 I CA -0.862 60.061 61.300 -0.628 0.000 1.180 553 I CB 2.045 39.309 38.000 -1.228 0.000 1.340 553 I HN 0.182 nan 8.210 nan 0.000 0.455 554 V N 5.070 124.627 119.914 -0.595 0.000 2.394 554 V HA 0.327 4.447 4.120 0.000 0.000 0.282 554 V C -1.029 174.744 176.094 -0.535 0.000 1.031 554 V CA -0.458 61.590 62.300 -0.420 0.000 0.881 554 V CB 0.931 32.647 31.823 -0.178 0.000 0.982 554 V HN 0.584 nan 8.190 nan 0.000 0.451 555 W N 1.840 123.025 121.300 -0.193 0.000 2.666 555 W HA 0.521 5.181 4.660 0.000 0.000 0.334 555 W C -0.205 176.175 176.519 -0.231 0.000 1.051 555 W CA -0.800 56.421 57.345 -0.206 0.000 1.224 555 W CB 0.784 30.134 29.460 -0.183 0.000 1.405 555 W HN 0.416 nan 8.180 nan 0.000 0.513 556 D N 1.502 121.904 120.400 0.002 0.000 2.313 556 D HA 0.127 4.767 4.640 0.000 0.000 0.239 556 D C 0.362 176.578 176.300 -0.139 0.000 1.142 556 D CA -0.039 53.892 54.000 -0.114 0.000 0.847 556 D CB 2.112 42.827 40.800 -0.142 0.000 1.082 556 D HN 0.274 nan 8.370 nan 0.000 0.480 557 V N 3.999 123.772 119.914 -0.235 0.000 3.406 557 V HA -0.013 4.107 4.120 0.000 0.000 0.263 557 V C 1.978 177.833 176.094 -0.399 0.000 1.172 557 V CA 1.415 63.523 62.300 -0.320 0.000 1.140 557 V CB 0.093 31.708 31.823 -0.347 0.000 0.784 557 V HN 0.690 nan 8.190 nan 0.000 0.467 558 A N -0.957 121.642 122.820 -0.369 0.000 1.984 558 A HA -0.034 4.286 4.320 0.000 0.000 0.214 558 A C 1.964 179.447 177.584 -0.169 0.000 1.173 558 A CA 0.574 52.455 52.037 -0.259 0.000 0.673 558 A CB -0.036 18.864 19.000 -0.168 0.000 0.830 558 A HN 0.490 nan 8.150 nan 0.000 0.453 559 Q N -0.929 118.775 119.800 -0.160 0.000 2.360 559 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 559 Q C 0.022 175.941 176.000 -0.134 0.000 0.915 559 Q CA 0.058 55.789 55.803 -0.120 0.000 0.943 559 Q CB 0.118 28.798 28.738 -0.097 0.000 1.064 559 Q HN 0.555 nan 8.270 nan 0.000 0.511 560 M N 1.011 120.508 119.600 -0.172 0.000 2.393 560 M HA -0.192 4.289 4.480 0.000 0.000 0.201 560 M C -0.841 175.411 176.300 -0.080 0.000 0.403 560 M CA 1.094 56.288 55.300 -0.177 0.000 0.471 560 M CB -1.514 30.946 32.600 -0.234 0.000 1.669 560 M HN -0.003 nan 8.290 nan 0.000 0.864 561 K N -0.331 120.056 120.400 -0.023 0.000 2.259 561 K HA 0.461 4.781 4.320 0.000 0.000 0.249 561 K C -0.074 176.597 176.600 0.118 0.000 0.942 561 K CA -0.579 55.723 56.287 0.025 0.000 0.816 561 K CB 2.332 34.797 32.500 -0.059 0.000 1.155 561 K HN 0.329 nan 8.250 nan 0.000 0.428 562 C N 3.578 122.924 119.300 0.077 0.000 2.633 562 C HA 0.110 4.570 4.460 0.000 0.000 0.415 562 C C 1.919 176.726 174.990 -0.305 0.000 1.393 562 C CA -0.152 58.723 59.018 -0.239 0.000 1.700 562 C CB -1.468 26.076 27.740 -0.328 0.000 2.541 562 C HN 0.768 nan 8.230 nan 0.000 0.603 563 L N 4.242 125.213 121.223 -0.420 0.000 2.269 563 L HA 0.280 4.620 4.340 0.000 0.000 0.200 563 L C -0.288 176.102 176.870 -0.801 0.000 1.069 563 L CA 0.710 55.191 54.840 -0.599 0.000 0.804 563 L CB -0.197 41.481 42.059 -0.635 0.000 0.987 563 L HN 0.585 nan 8.230 nan 0.000 0.468 564 Y N -0.733 119.376 120.300 -0.319 0.000 2.492 564 Y HA 0.474 5.024 4.550 0.000 0.000 0.346 564 Y C -0.290 175.367 175.900 -0.406 0.000 0.997 564 Y CA -1.402 56.514 58.100 -0.306 0.000 1.025 564 Y CB 1.458 39.759 38.460 -0.266 0.000 1.263 564 Y HN -0.188 nan 8.280 nan 0.000 0.454 565 I N 4.343 124.827 120.570 -0.145 0.000 2.353 565 I HA 0.346 4.516 4.170 0.000 0.000 0.293 565 I C -0.705 175.259 176.117 -0.256 0.000 0.992 565 I CA -0.670 60.489 61.300 -0.236 0.000 1.268 565 I CB 1.105 38.994 38.000 -0.184 0.000 1.387 565 I HN 0.356 nan 8.210 nan 0.000 0.478 566 L N 5.940 126.914 121.223 -0.414 0.000 2.277 566 L HA 0.402 4.742 4.340 0.000 0.000 0.284 566 L C -0.156 176.448 176.870 -0.443 0.000 1.028 566 L CA -0.102 54.296 54.840 -0.736 0.000 0.835 566 L CB 1.138 42.241 42.059 -1.593 0.000 1.215 566 L HN 0.587 nan 8.230 nan 0.000 0.425 567 S N 1.118 116.763 115.700 -0.092 0.000 2.578 567 S HA 0.834 5.304 4.470 0.000 0.000 0.301 567 S C 0.728 175.484 174.600 0.260 0.000 1.091 567 S CA 0.274 58.532 58.200 0.095 0.000 1.032 567 S CB 1.978 65.208 63.200 0.049 0.000 1.064 567 S HN 0.935 nan 8.310 nan 0.000 0.508 568 G N 1.032 109.943 108.800 0.185 0.000 3.006 568 G HA2 -0.127 3.833 3.960 0.000 0.000 0.195 568 G HA3 -0.127 3.833 3.960 0.000 0.000 0.195 568 G C -0.144 174.803 174.900 0.078 0.000 1.034 568 G CA -0.629 44.533 45.100 0.102 0.000 0.807 568 G HN 0.655 nan 8.290 nan 0.000 0.469 569 H N 1.543 120.722 119.070 0.182 0.000 2.929 569 H HA 0.325 4.881 4.556 0.000 0.000 0.358 569 H C 1.502 176.881 175.328 0.086 0.000 1.111 569 H CA 1.576 57.698 56.048 0.124 0.000 1.409 569 H CB 1.240 31.091 29.762 0.149 0.000 1.373 569 H HN 0.408 nan 8.280 nan 0.000 0.610 570 T N -1.083 113.602 114.554 0.219 0.000 3.200 570 T HA 0.211 4.561 4.350 0.000 0.000 0.284 570 T C 0.019 174.779 174.700 0.099 0.000 1.009 570 T CA -0.498 61.679 62.100 0.128 0.000 0.907 570 T CB 0.437 69.358 68.868 0.087 0.000 1.120 570 T HN 0.462 nan 8.240 nan 0.000 0.534 571 D N 0.524 120.986 120.400 0.104 0.000 2.725 571 D HA 0.278 4.918 4.640 0.000 0.000 0.292 571 D C -0.888 175.439 176.300 0.046 0.000 1.288 571 D CA -0.827 53.206 54.000 0.056 0.000 0.784 571 D CB 1.502 42.328 40.800 0.043 0.000 1.308 571 D HN 0.119 nan 8.370 nan 0.000 0.429 572 R N 0.606 121.114 120.500 0.012 0.000 2.587 572 R HA 0.173 4.513 4.340 0.000 0.000 0.268 572 R C 0.095 176.452 176.300 0.095 0.000 0.978 572 R CA 0.486 56.615 56.100 0.048 0.000 1.097 572 R CB 0.090 30.282 30.300 -0.179 0.000 0.917 572 R HN 0.299 nan 8.270 nan 0.000 0.414 573 I N 3.901 124.547 120.570 0.127 0.000 2.353 573 I HA 0.090 4.260 4.170 0.000 0.000 0.293 573 I C 0.475 176.676 176.117 0.141 0.000 0.992 573 I CA -0.368 60.923 61.300 -0.014 0.000 1.268 573 I CB 0.899 38.860 38.000 -0.065 0.000 1.387 573 I HN 0.755 nan 8.210 nan 0.000 0.478 574 Y N 2.757 123.114 120.300 0.095 0.000 2.471 574 Y HA 0.489 5.039 4.550 0.000 0.000 0.249 574 Y C 0.430 176.384 175.900 0.089 0.000 1.116 574 Y CA -0.535 57.647 58.100 0.137 0.000 1.240 574 Y CB 0.452 39.001 38.460 0.148 0.000 1.251 574 Y HN 0.409 nan 8.280 nan 0.000 0.527 575 S N 0.160 115.660 115.700 -0.334 0.000 2.543 575 S HA 0.627 5.097 4.470 0.000 0.000 0.271 575 S C -1.253 173.296 174.600 -0.085 0.000 1.148 575 S CA -0.322 57.805 58.200 -0.122 0.000 0.914 575 S CB 1.899 65.052 63.200 -0.078 0.000 1.096 575 S HN 0.306 nan 8.310 nan 0.000 0.471 576 T N 3.971 118.541 114.554 0.025 0.000 2.916 576 T HA 0.721 5.071 4.350 0.000 0.000 0.305 576 T C -1.550 173.226 174.700 0.127 0.000 1.119 576 T CA -0.448 61.696 62.100 0.074 0.000 1.008 576 T CB 0.752 69.668 68.868 0.078 0.000 1.129 576 T HN 0.544 nan 8.240 nan 0.000 0.480 577 I N 3.986 124.652 120.570 0.160 0.000 2.466 577 I HA 0.333 4.503 4.170 0.000 0.000 0.289 577 I C -1.273 175.005 176.117 0.268 0.000 1.026 577 I CA -1.096 60.322 61.300 0.197 0.000 1.078 577 I CB 1.773 39.873 38.000 0.167 0.000 1.249 577 I HN 0.616 nan 8.210 nan 0.000 0.429 578 Y N 6.525 126.918 120.300 0.155 0.000 2.486 578 Y HA 0.206 4.756 4.550 0.000 0.000 0.348 578 Y C -0.058 175.971 175.900 0.215 0.000 1.000 578 Y CA -1.118 57.084 58.100 0.170 0.000 1.253 578 Y CB 0.421 38.986 38.460 0.175 0.000 1.140 578 Y HN 0.464 nan 8.280 nan 0.000 0.526 579 D N 5.825 126.265 120.400 0.068 0.000 2.468 579 D HA 0.023 4.663 4.640 0.000 0.000 0.218 579 D C 1.154 177.199 176.300 -0.425 0.000 1.155 579 D CA -0.079 53.830 54.000 -0.152 0.000 0.924 579 D CB -0.030 40.769 40.800 -0.002 0.000 1.029 579 D HN 0.782 nan 8.370 nan 0.000 0.515 580 H N 2.492 121.060 119.070 -0.836 0.000 2.423 580 H HA -0.082 4.474 4.556 0.000 0.000 0.297 580 H C 1.332 176.469 175.328 -0.318 0.000 1.075 580 H CA 0.872 56.468 56.048 -0.753 0.000 1.342 580 H CB -0.136 29.093 29.762 -0.888 0.000 1.395 580 H HN 0.544 nan 8.280 nan 0.000 0.530 581 E N 1.473 121.262 120.200 -0.685 0.000 2.051 581 E HA -0.144 4.206 4.350 0.000 0.000 0.192 581 E C 1.918 178.417 176.600 -0.168 0.000 0.991 581 E CA 0.751 56.933 56.400 -0.362 0.000 0.799 581 E CB 0.092 29.578 29.700 -0.358 0.000 0.748 581 E HN 0.424 nan 8.360 nan 0.000 0.449 582 R N -0.381 120.032 120.500 -0.145 0.000 2.334 582 R HA 0.077 4.417 4.340 0.000 0.000 0.212 582 R C -0.066 176.249 176.300 0.026 0.000 0.897 582 R CA 0.046 56.122 56.100 -0.040 0.000 1.056 582 R CB 0.433 30.722 30.300 -0.018 0.000 1.046 582 R HN -0.056 nan 8.270 nan 0.000 0.513 583 K N 0.875 121.302 120.400 0.045 0.000 3.239 583 K HA -0.173 4.147 4.320 0.000 0.000 0.270 583 K C -1.053 175.665 176.600 0.195 0.000 1.049 583 K CA 0.668 57.056 56.287 0.169 0.000 0.769 583 K CB -0.815 31.771 32.500 0.143 0.000 1.305 583 K HN 0.191 nan 8.250 nan 0.000 0.469 584 R N -0.851 119.780 120.500 0.218 0.000 2.837 584 R HA 0.653 4.993 4.340 0.000 0.000 0.271 584 R C -0.955 175.528 176.300 0.305 0.000 0.993 584 R CA -0.789 55.441 56.100 0.217 0.000 0.931 584 R CB 2.156 32.559 30.300 0.172 0.000 1.206 584 R HN 0.253 nan 8.270 nan 0.000 0.474 585 C N 2.315 121.787 119.300 0.286 0.000 2.411 585 C HA 0.707 5.167 4.460 0.000 0.000 0.330 585 C C -0.631 174.555 174.990 0.326 0.000 1.224 585 C CA -0.506 58.694 59.018 0.305 0.000 1.770 585 C CB 0.035 27.891 27.740 0.193 0.000 2.297 585 C HN 0.698 nan 8.230 nan 0.000 0.507 586 I N 5.358 126.082 120.570 0.258 0.000 2.406 586 I HA 0.473 4.643 4.170 0.000 0.000 0.290 586 I C 0.099 176.338 176.117 0.204 0.000 0.999 586 I CA 0.264 61.678 61.300 0.189 0.000 1.124 586 I CB 1.915 39.985 38.000 0.116 0.000 1.289 586 I HN 0.804 nan 8.210 nan 0.000 0.441 587 S N 4.488 120.341 115.700 0.254 0.000 2.542 587 S HA 0.946 5.416 4.470 0.000 0.000 0.293 587 S C -0.734 173.911 174.600 0.076 0.000 1.089 587 S CA -0.791 57.533 58.200 0.207 0.000 0.961 587 S CB 2.236 65.681 63.200 0.407 0.000 1.062 587 S HN 0.748 nan 8.310 nan 0.000 0.483 588 A N 1.090 123.797 122.820 -0.188 0.000 2.365 588 A HA 0.884 5.204 4.320 0.000 0.000 0.318 588 A C -0.270 176.910 177.584 -0.672 0.000 1.091 588 A CA -0.727 51.097 52.037 -0.356 0.000 0.763 588 A CB 1.692 20.446 19.000 -0.411 0.000 1.248 588 A HN 1.256 nan 8.150 nan 0.000 0.442 589 S N 1.577 117.048 115.700 -0.382 0.000 2.548 589 S HA 0.480 4.951 4.470 0.000 0.000 0.286 589 S C 0.699 175.415 174.600 0.195 0.000 1.098 589 S CA -0.523 57.513 58.200 -0.272 0.000 0.930 589 S CB 1.249 64.017 63.200 -0.719 0.000 1.070 589 S HN 0.605 nan 8.310 nan 0.000 0.480 590 M N 2.718 122.472 119.600 0.258 0.000 2.260 590 M HA -0.061 4.420 4.480 0.000 0.000 0.261 590 M C 1.452 177.816 176.300 0.106 0.000 1.066 590 M CA 1.740 57.142 55.300 0.169 0.000 1.082 590 M CB -0.742 31.899 32.600 0.068 0.000 1.388 590 M HN 0.853 nan 8.290 nan 0.000 0.419 591 D N -2.008 118.448 120.400 0.095 0.000 2.389 591 D HA -0.145 4.495 4.640 0.000 0.000 0.221 591 D C 0.749 177.115 176.300 0.110 0.000 0.974 591 D CA 1.399 55.461 54.000 0.103 0.000 0.923 591 D CB -0.524 40.361 40.800 0.140 0.000 0.892 591 D HN 0.397 nan 8.370 nan 0.000 0.518 592 T N -2.000 112.630 114.554 0.126 0.000 5.332 592 T HA -0.135 4.215 4.350 0.000 0.000 0.267 592 T C 0.088 174.856 174.700 0.114 0.000 2.214 592 T CA 1.104 63.277 62.100 0.122 0.000 3.791 592 T CB -2.029 66.894 68.868 0.093 0.000 0.361 592 T HN 0.760 nan 8.240 nan 0.000 1.115 593 T N -0.429 114.203 114.554 0.130 0.000 2.924 593 T HA 0.839 5.189 4.350 0.000 0.000 0.291 593 T C -0.271 174.497 174.700 0.115 0.000 1.045 593 T CA -0.970 61.191 62.100 0.101 0.000 1.015 593 T CB 2.270 71.197 68.868 0.099 0.000 1.103 593 T HN 0.284 nan 8.240 nan 0.000 0.496 594 I N 1.260 121.817 120.570 -0.021 0.000 2.441 594 I HA 0.527 4.697 4.170 0.000 0.000 0.295 594 I C 0.230 176.243 176.117 -0.174 0.000 0.994 594 I CA -1.050 60.203 61.300 -0.079 0.000 1.144 594 I CB 1.773 39.607 38.000 -0.276 0.000 1.314 594 I HN 0.512 nan 8.210 nan 0.000 0.445 595 R N 6.060 126.479 120.500 -0.136 0.000 2.740 595 R HA 0.669 5.009 4.340 0.000 0.000 0.282 595 R C -1.380 174.658 176.300 -0.437 0.000 0.969 595 R CA -1.006 54.812 56.100 -0.471 0.000 0.918 595 R CB 2.378 32.157 30.300 -0.867 0.000 1.175 595 R HN 0.339 nan 8.270 nan 0.000 0.464 596 I N 1.848 122.052 120.570 -0.611 0.000 2.406 596 I HA 0.373 4.543 4.170 0.000 0.000 0.290 596 I C -0.813 175.018 176.117 -0.476 0.000 0.999 596 I CA -1.245 59.813 61.300 -0.403 0.000 1.124 596 I CB 0.942 38.643 38.000 -0.499 0.000 1.289 596 I HN 0.547 nan 8.210 nan 0.000 0.441 597 W N 3.577 124.784 121.300 -0.155 0.000 2.761 597 W HA 0.435 5.095 4.660 0.000 0.000 0.340 597 W C -0.056 176.383 176.519 -0.134 0.000 1.072 597 W CA -0.515 56.729 57.345 -0.168 0.000 1.215 597 W CB 0.961 30.338 29.460 -0.139 0.000 1.420 597 W HN 0.343 nan 8.180 nan 0.000 0.519 598 D N 2.045 122.482 120.400 0.062 0.000 2.274 598 D HA 0.222 4.862 4.640 0.000 0.000 0.239 598 D C 0.171 176.459 176.300 -0.020 0.000 1.104 598 D CA -0.161 53.838 54.000 -0.002 0.000 0.840 598 D CB 1.304 42.058 40.800 -0.077 0.000 1.100 598 D HN 0.477 nan 8.370 nan 0.000 0.477 599 L N 2.602 123.857 121.223 0.053 0.000 2.592 599 L HA 0.109 4.449 4.340 0.000 0.000 0.227 599 L C 1.078 178.027 176.870 0.131 0.000 1.127 599 L CA -0.006 54.883 54.840 0.083 0.000 0.884 599 L CB -0.012 42.149 42.059 0.170 0.000 1.065 599 L HN 0.349 nan 8.230 nan 0.000 0.457 606 G N 0.132 108.288 108.800 -1.074 0.000 2.233 606 G HA2 -0.323 3.638 3.960 0.000 0.000 0.270 606 G HA3 -0.323 3.638 3.960 0.000 0.000 0.270 606 G C -0.514 174.118 174.900 -0.447 0.000 1.011 606 G CA 0.834 45.102 45.100 -1.387 0.000 0.762 606 G HN 0.512 nan 8.290 nan 0.000 0.511 607 E N -0.810 119.250 120.200 -0.233 0.000 2.277 607 E HA 0.513 4.863 4.350 0.000 0.000 0.274 607 E C 0.809 177.390 176.600 -0.032 0.000 1.022 607 E CA -0.946 55.396 56.400 -0.097 0.000 0.853 607 E CB 1.887 31.513 29.700 -0.123 0.000 1.086 607 E HN 0.254 nan 8.360 nan 0.000 0.397 626 Y N 0.137 120.186 120.300 -0.418 0.000 2.504 626 Y HA 0.617 5.167 4.550 0.000 0.000 0.344 626 Y C -0.629 174.992 175.900 -0.465 0.000 1.023 626 Y CA -1.389 56.478 58.100 -0.387 0.000 1.020 626 Y CB 1.918 40.137 38.460 -0.403 0.000 1.282 626 Y HN -0.158 nan 8.280 nan 0.000 0.454 627 T N 4.494 118.936 114.554 -0.186 0.000 2.792 627 T HA 0.644 4.994 4.350 0.000 0.000 0.280 627 T C -0.647 173.929 174.700 -0.207 0.000 0.990 627 T CA -0.631 61.319 62.100 -0.250 0.000 0.960 627 T CB 0.408 69.143 68.868 -0.222 0.000 0.939 627 T HN 0.335 nan 8.240 nan 0.000 0.439 628 L N 3.503 124.575 121.223 -0.252 0.000 2.307 628 L HA 0.723 5.063 4.340 0.000 0.000 0.284 628 L C -0.044 176.764 176.870 -0.103 0.000 1.023 628 L CA -0.637 54.066 54.840 -0.229 0.000 0.810 628 L CB 1.536 43.290 42.059 -0.508 0.000 1.231 628 L HN 0.580 nan 8.230 nan 0.000 0.423 629 Q N 1.486 121.277 119.800 -0.015 0.000 2.617 629 Q HA 0.589 4.929 4.340 0.000 0.000 0.270 629 Q C -1.112 174.895 176.000 0.012 0.000 0.967 629 Q CA -0.196 55.614 55.803 0.013 0.000 0.887 629 Q CB 2.753 31.473 28.738 -0.029 0.000 1.516 629 Q HN 0.855 nan 8.270 nan 0.000 0.395 630 G N 0.335 109.140 108.800 0.008 0.000 2.367 630 G HA2 0.317 4.277 3.960 0.000 0.000 0.272 630 G HA3 0.317 4.277 3.960 0.000 0.000 0.272 630 G C -0.652 174.272 174.900 0.039 0.000 1.271 630 G CA 0.292 45.406 45.100 0.024 0.000 0.893 630 G HN 0.778 nan 8.290 nan 0.000 0.485 631 H N -1.950 117.151 119.070 0.050 0.000 4.518 631 H HA -0.110 4.446 4.556 0.000 0.000 0.101 631 H C 0.466 175.822 175.328 0.046 0.000 0.613 631 H CA 1.708 57.782 56.048 0.043 0.000 1.087 631 H CB -1.379 28.406 29.762 0.038 0.000 0.446 631 H HN 0.932 nan 8.280 nan 0.000 0.747 632 T N 0.146 114.812 114.554 0.187 0.000 2.923 632 T HA 0.737 5.087 4.350 0.000 0.000 0.311 632 T C -0.393 174.378 174.700 0.117 0.000 1.183 632 T CA 0.028 62.202 62.100 0.124 0.000 1.020 632 T CB 2.305 71.235 68.868 0.103 0.000 1.165 632 T HN 0.553 nan 8.240 nan 0.000 0.482 633 A N 2.906 125.784 122.820 0.097 0.000 2.507 633 A HA 0.515 4.835 4.320 0.000 0.000 0.235 633 A C 0.101 177.758 177.584 0.122 0.000 1.070 633 A CA -0.212 51.885 52.037 0.101 0.000 0.768 633 A CB -0.066 18.976 19.000 0.069 0.000 1.011 633 A HN 0.626 nan 8.150 nan 0.000 0.502 634 L N 1.552 122.876 121.223 0.169 0.000 2.418 634 L HA 0.540 4.880 4.340 0.000 0.000 0.265 634 L C 0.474 177.449 176.870 0.175 0.000 1.143 634 L CA 0.123 55.093 54.840 0.217 0.000 0.809 634 L CB 0.762 43.000 42.059 0.298 0.000 1.124 634 L HN 0.696 nan 8.230 nan 0.000 0.456 635 V N -1.697 118.312 119.914 0.160 0.000 3.160 635 V HA 1.022 5.142 4.120 0.000 0.000 0.310 635 V C 0.105 176.315 176.094 0.194 0.000 1.181 635 V CA -0.312 62.006 62.300 0.031 0.000 1.047 635 V CB 1.008 32.833 31.823 0.003 0.000 1.068 635 V HN 1.082 nan 8.190 nan 0.000 0.441 636 G N 0.754 109.633 108.800 0.131 0.000 2.855 636 G HA2 -0.010 3.950 3.960 0.000 0.000 0.352 636 G HA3 -0.010 3.950 3.960 0.000 0.000 0.352 636 G C -0.496 174.628 174.900 0.375 0.000 1.415 636 G CA -0.202 45.041 45.100 0.238 0.000 0.871 636 G HN 2.284 nan 8.290 nan 0.000 0.543 637 L N -1.155 120.225 121.223 0.261 0.000 2.397 637 L HA 0.791 5.131 4.340 0.000 0.000 0.271 637 L C 0.583 177.599 176.870 0.244 0.000 1.148 637 L CA -1.060 53.912 54.840 0.220 0.000 0.825 637 L CB 0.516 42.647 42.059 0.120 0.000 1.117 637 L HN 0.598 nan 8.230 nan 0.000 0.456 638 L N 3.452 124.814 121.223 0.232 0.000 2.439 638 L HA 0.526 4.866 4.340 0.000 0.000 0.261 638 L C 0.251 177.247 176.870 0.211 0.000 1.153 638 L CA -0.520 54.484 54.840 0.272 0.000 0.808 638 L CB 0.599 42.773 42.059 0.193 0.000 1.126 638 L HN 0.694 nan 8.230 nan 0.000 0.460 639 R N 2.243 122.913 120.500 0.284 0.000 2.698 639 R HA 0.558 4.898 4.340 0.000 0.000 0.275 639 R C -1.400 175.022 176.300 0.203 0.000 1.001 639 R CA -0.709 55.493 56.100 0.171 0.000 0.896 639 R CB 2.084 32.440 30.300 0.093 0.000 1.218 639 R HN 0.500 nan 8.270 nan 0.000 0.462 640 L N 2.324 123.629 121.223 0.135 0.000 2.342 640 L HA 0.324 4.664 4.340 0.000 0.000 0.276 640 L C 0.287 177.216 176.870 0.097 0.000 0.997 640 L CA -0.277 54.646 54.840 0.139 0.000 0.838 640 L CB 1.687 43.809 42.059 0.105 0.000 1.224 640 L HN 0.866 nan 8.230 nan 0.000 0.416 641 S N 1.140 116.920 115.700 0.135 0.000 2.694 641 S HA 0.131 4.601 4.470 0.000 0.000 0.278 641 S C 0.682 175.296 174.600 0.024 0.000 1.152 641 S CA -0.344 57.910 58.200 0.089 0.000 1.010 641 S CB 1.440 64.739 63.200 0.165 0.000 1.104 641 S HN 0.698 nan 8.310 nan 0.000 0.547 642 D N -0.540 119.849 120.400 -0.019 0.000 2.264 642 D HA 0.012 4.652 4.640 0.000 0.000 0.208 642 D C 1.561 177.765 176.300 -0.160 0.000 0.966 642 D CA 1.193 55.148 54.000 -0.075 0.000 0.864 642 D CB 0.051 40.814 40.800 -0.061 0.000 0.933 642 D HN 0.535 nan 8.370 nan 0.000 0.499 643 K N -1.562 118.670 120.400 -0.281 0.000 2.365 643 K HA 0.164 4.484 4.320 0.000 0.000 0.195 643 K C -0.343 175.919 176.600 -0.564 0.000 1.079 643 K CA 0.120 56.054 56.287 -0.588 0.000 0.979 643 K CB 0.936 32.764 32.500 -1.119 0.000 0.929 643 K HN 0.076 nan 8.250 nan 0.000 0.523 644 F N 0.802 120.793 119.950 0.068 0.000 2.565 644 F HA 0.316 4.843 4.527 0.000 0.000 0.313 644 F C -0.614 175.262 175.800 0.125 0.000 1.091 644 F CA -1.461 56.591 58.000 0.087 0.000 0.915 644 F CB 1.563 40.663 39.000 0.167 0.000 1.208 644 F HN -0.256 nan 8.300 nan 0.000 0.453 645 L N 3.927 125.376 121.223 0.376 0.000 2.289 645 L HA 0.810 5.150 4.340 0.000 0.000 0.285 645 L C -1.107 176.017 176.870 0.423 0.000 1.049 645 L CA -0.442 54.623 54.840 0.375 0.000 0.804 645 L CB 1.313 43.605 42.059 0.389 0.000 1.195 645 L HN 0.404 nan 8.230 nan 0.000 0.428 646 V N 3.983 124.130 119.914 0.388 0.000 2.709 646 V HA 0.790 4.910 4.120 0.000 0.000 0.308 646 V C -0.458 175.861 176.094 0.376 0.000 1.062 646 V CA -0.433 62.043 62.300 0.294 0.000 0.901 646 V CB 1.803 33.793 31.823 0.278 0.000 1.003 646 V HN 0.891 nan 8.190 nan 0.000 0.425 647 S N 2.574 118.436 115.700 0.271 0.000 2.564 647 S HA 0.878 5.348 4.470 0.000 0.000 0.274 647 S C -0.390 174.252 174.600 0.069 0.000 1.124 647 S CA 0.109 58.493 58.200 0.306 0.000 0.869 647 S CB 1.928 65.368 63.200 0.401 0.000 1.105 647 S HN 1.422 nan 8.310 nan 0.000 0.472 648 A N 1.827 124.750 122.820 0.171 0.000 2.287 648 A HA 0.881 5.201 4.320 0.000 0.000 0.273 648 A C 0.342 177.995 177.584 0.114 0.000 1.091 648 A CA 0.036 52.119 52.037 0.076 0.000 0.817 648 A CB 0.229 19.335 19.000 0.177 0.000 1.069 648 A HN 1.613 nan 8.150 nan 0.000 0.492 649 A N -0.617 122.229 122.820 0.043 0.000 2.469 649 A HA 0.695 5.015 4.320 0.000 0.000 0.299 649 A C 0.468 178.077 177.584 0.041 0.000 1.098 649 A CA -0.034 52.040 52.037 0.061 0.000 0.737 649 A CB 0.965 19.992 19.000 0.045 0.000 1.312 649 A HN 2.076 nan 8.150 nan 0.000 0.414 650 A N 0.439 123.292 122.820 0.055 0.000 2.268 650 A HA 0.292 4.612 4.320 0.000 0.000 0.221 650 A C 0.444 178.055 177.584 0.044 0.000 1.287 650 A CA 1.208 53.272 52.037 0.045 0.000 0.902 650 A CB -0.594 18.434 19.000 0.046 0.000 0.877 650 A HN 0.759 nan 8.150 nan 0.000 0.487 651 D N -3.095 117.331 120.400 0.043 0.000 2.563 651 D HA 0.256 4.896 4.640 0.000 0.000 0.237 651 D C 0.791 177.130 176.300 0.066 0.000 1.282 651 D CA 0.386 54.421 54.000 0.059 0.000 0.816 651 D CB -0.652 40.193 40.800 0.075 0.000 1.066 651 D HN 0.660 nan 8.370 nan 0.000 0.501 652 G N 0.633 109.442 108.800 0.015 0.000 2.149 652 G HA2 -0.178 3.782 3.960 0.000 0.000 0.235 652 G HA3 -0.178 3.782 3.960 0.000 0.000 0.235 652 G C 0.121 174.946 174.900 -0.124 0.000 1.018 652 G CA 0.318 45.401 45.100 -0.028 0.000 0.728 652 G HN 0.937 nan 8.290 nan 0.000 0.508 653 S N -1.292 114.304 115.700 -0.173 0.000 2.599 653 S HA 0.874 5.344 4.470 0.000 0.000 0.294 653 S C -0.536 173.887 174.600 -0.295 0.000 1.094 653 S CA -1.074 56.912 58.200 -0.356 0.000 0.931 653 S CB 2.584 65.475 63.200 -0.514 0.000 1.093 653 S HN 0.641 nan 8.310 nan 0.000 0.488 654 I N 1.573 121.943 120.570 -0.333 0.000 2.441 654 I HA 0.566 4.736 4.170 0.000 0.000 0.295 654 I C 0.028 175.986 176.117 -0.265 0.000 0.994 654 I CA -0.646 60.472 61.300 -0.304 0.000 1.144 654 I CB 1.534 39.309 38.000 -0.375 0.000 1.314 654 I HN 0.476 nan 8.210 nan 0.000 0.445 655 R N 3.669 123.967 120.500 -0.335 0.000 2.637 655 R HA 0.803 5.143 4.340 0.000 0.000 0.291 655 R C -0.294 175.449 176.300 -0.929 0.000 0.963 655 R CA -0.967 54.745 56.100 -0.648 0.000 0.901 655 R CB 1.816 31.637 30.300 -0.799 0.000 1.160 655 R HN 0.849 nan 8.270 nan 0.000 0.457 656 G N 1.367 109.178 108.800 -1.649 0.000 2.566 656 G HA2 0.598 4.559 3.960 0.000 0.000 0.311 656 G HA3 0.598 4.559 3.960 0.000 0.000 0.311 656 G C -1.263 172.904 174.900 -1.222 0.000 1.322 656 G CA -0.471 43.576 45.100 -1.755 0.000 0.969 656 G HN 0.296 nan 8.290 nan 0.000 0.490 657 W N 0.913 122.003 121.300 -0.349 0.000 2.706 657 W HA 0.330 4.990 4.660 0.000 0.000 0.346 657 W C -0.223 176.298 176.519 0.003 0.000 1.071 657 W CA -0.767 56.503 57.345 -0.125 0.000 1.206 657 W CB 1.948 31.416 29.460 0.012 0.000 1.413 657 W HN 0.444 nan 8.180 nan 0.000 0.542 658 D N 0.964 121.479 120.400 0.191 0.000 2.414 658 D HA 0.159 4.799 4.640 0.000 0.000 0.242 658 D C 0.792 177.007 176.300 -0.142 0.000 1.129 658 D CA 0.312 54.339 54.000 0.045 0.000 0.885 658 D CB 1.741 42.512 40.800 -0.048 0.000 1.198 658 D HN 0.402 nan 8.370 nan 0.000 0.437 659 A N 4.175 126.898 122.820 -0.161 0.000 2.235 659 A HA -0.087 4.233 4.320 0.000 0.000 0.208 659 A C 1.639 178.945 177.584 -0.463 0.000 1.172 659 A CA 0.355 52.264 52.037 -0.214 0.000 0.786 659 A CB -0.085 18.873 19.000 -0.071 0.000 0.804 659 A HN 0.671 nan 8.150 nan 0.000 0.479 660 N N -0.176 118.223 118.700 -0.501 0.000 2.606 660 N HA -0.069 4.671 4.740 0.000 0.000 0.208 660 N C 0.293 175.522 175.510 -0.468 0.000 1.046 660 N CA 1.434 54.249 53.050 -0.391 0.000 0.891 660 N CB 0.394 38.760 38.487 -0.203 0.000 1.344 660 N HN 0.533 nan 8.380 nan 0.000 0.437 661 D N -1.532 118.594 120.400 -0.458 0.000 2.469 661 D HA 0.054 4.694 4.640 0.000 0.000 0.215 661 D C -0.389 175.731 176.300 -0.300 0.000 1.154 661 D CA -0.364 53.459 54.000 -0.294 0.000 0.832 661 D CB -0.624 40.096 40.800 -0.135 0.000 1.008 661 D HN 0.193 nan 8.370 nan 0.000 0.506 662 Y N 0.184 120.455 120.300 -0.047 0.000 4.079 662 Y HA -0.308 4.242 4.550 0.000 0.000 0.223 662 Y C 0.567 176.502 175.900 0.057 0.000 1.155 662 Y CA 0.446 58.534 58.100 -0.021 0.000 1.805 662 Y CB -2.864 35.461 38.460 -0.225 0.000 1.571 662 Y HN 0.205 nan 8.280 nan 0.000 0.654 663 S N 0.088 115.831 115.700 0.072 0.000 2.584 663 S HA 0.433 4.903 4.470 0.000 0.000 0.270 663 S C 0.419 175.090 174.600 0.117 0.000 1.346 663 S CA -1.001 57.249 58.200 0.083 0.000 1.018 663 S CB 1.080 64.283 63.200 0.005 0.000 0.899 663 S HN 0.370 nan 8.310 nan 0.000 0.542 664 R N 1.115 121.634 120.500 0.031 0.000 2.489 664 R HA 0.201 4.541 4.340 0.000 0.000 0.287 664 R C 0.640 176.824 176.300 -0.193 0.000 1.053 664 R CA -0.282 55.719 56.100 -0.166 0.000 1.036 664 R CB 0.395 30.605 30.300 -0.151 0.000 0.966 664 R HN 0.596 nan 8.270 nan 0.000 0.432 665 K N 2.356 122.543 120.400 -0.354 0.000 2.424 665 K HA 0.162 4.483 4.320 0.000 0.000 0.200 665 K C -0.177 176.264 176.600 -0.266 0.000 1.279 665 K CA 0.733 56.877 56.287 -0.239 0.000 0.918 665 K CB 0.655 33.082 32.500 -0.121 0.000 1.287 665 K HN 0.472 nan 8.250 nan 0.000 0.502 666 F N -1.055 118.625 119.950 -0.451 0.000 2.678 666 F HA 0.622 5.149 4.527 0.000 0.000 0.308 666 F C -1.244 174.158 175.800 -0.662 0.000 1.118 666 F CA -1.314 56.343 58.000 -0.572 0.000 0.959 666 F CB 1.152 39.778 39.000 -0.622 0.000 1.305 666 F HN -0.288 nan 8.300 nan 0.000 0.443 667 S N 1.430 116.868 115.700 -0.436 0.000 2.571 667 S HA 0.714 5.184 4.470 0.000 0.000 0.284 667 S C -1.836 172.345 174.600 -0.698 0.000 1.128 667 S CA -0.715 57.213 58.200 -0.453 0.000 0.970 667 S CB 1.261 64.309 63.200 -0.253 0.000 1.039 667 S HN 0.626 nan 8.310 nan 0.000 0.485 668 Y N 0.762 120.798 120.300 -0.441 0.000 2.462 668 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 668 Y C -0.138 175.439 175.900 -0.539 0.000 0.976 668 Y CA -0.879 56.944 58.100 -0.461 0.000 1.044 668 Y CB 1.659 39.584 38.460 -0.891 0.000 1.230 668 Y HN 0.678 nan 8.280 nan 0.000 0.455 669 H N 0.060 119.218 119.070 0.147 0.000 2.589 669 H HA 0.320 4.876 4.556 0.000 0.000 0.351 669 H C -1.110 174.398 175.328 0.301 0.000 1.074 669 H CA -0.895 55.241 56.048 0.146 0.000 1.203 669 H CB 0.930 30.739 29.762 0.079 0.000 1.558 669 H HN 0.657 nan 8.280 nan 0.000 0.522 670 H N 1.659 120.853 119.070 0.207 0.000 2.899 670 H HA -0.010 4.546 4.556 0.000 0.000 0.303 670 H C 0.842 176.257 175.328 0.146 0.000 1.042 670 H CA 0.317 56.465 56.048 0.167 0.000 1.479 670 H CB 1.210 31.047 29.762 0.126 0.000 1.493 670 H HN 0.861 nan 8.280 nan 0.000 0.534 671 T N 0.394 115.070 114.554 0.204 0.000 2.759 671 T HA -0.169 4.181 4.350 0.000 0.000 0.269 671 T C 0.857 175.621 174.700 0.106 0.000 1.042 671 T CA 0.609 62.786 62.100 0.129 0.000 1.140 671 T CB -0.025 68.890 68.868 0.079 0.000 0.864 671 T HN 0.540 nan 8.240 nan 0.000 0.455 672 N N 1.142 119.906 118.700 0.108 0.000 2.479 672 N HA 0.159 4.899 4.740 0.000 0.000 0.257 672 N C -0.413 175.172 175.510 0.125 0.000 1.232 672 N CA -0.303 52.803 53.050 0.094 0.000 0.920 672 N CB 0.679 39.215 38.487 0.083 0.000 1.105 672 N HN 0.139 nan 8.380 nan 0.000 0.444 673 L N 2.047 123.327 121.223 0.095 0.000 2.922 673 L HA -0.003 4.337 4.340 0.000 0.000 0.244 673 L C 0.393 177.326 176.870 0.105 0.000 1.324 673 L CA 0.154 55.055 54.840 0.102 0.000 1.172 673 L CB -0.790 41.313 42.059 0.073 0.000 1.545 673 L HN 0.411 nan 8.230 nan 0.000 0.438 674 S N -0.190 115.596 115.700 0.143 0.000 2.455 674 S HA 0.543 5.013 4.470 0.000 0.000 0.278 674 S C 0.721 175.393 174.600 0.121 0.000 1.216 674 S CA -0.770 57.513 58.200 0.138 0.000 1.055 674 S CB 1.084 64.385 63.200 0.167 0.000 0.939 674 S HN 0.361 nan 8.310 nan 0.000 0.494 675 A N 5.427 128.298 122.820 0.085 0.000 2.583 675 A HA 0.150 4.470 4.320 0.000 0.000 0.249 675 A C 0.728 178.356 177.584 0.073 0.000 1.035 675 A CA -0.183 51.894 52.037 0.066 0.000 0.777 675 A CB -0.572 18.469 19.000 0.068 0.000 0.942 675 A HN 0.814 nan 8.150 nan 0.000 0.516 676 I N 3.902 124.489 120.570 0.029 0.000 2.598 676 I HA 0.013 4.183 4.170 0.000 0.000 0.284 676 I C 1.304 177.499 176.117 0.131 0.000 1.140 676 I CA 0.659 61.986 61.300 0.045 0.000 1.420 676 I CB 0.178 38.178 38.000 -0.001 0.000 1.387 676 I HN 0.724 nan 8.210 nan 0.000 0.553 677 T N 3.466 118.122 114.554 0.169 0.000 3.037 677 T HA 0.028 4.378 4.350 0.000 0.000 0.252 677 T C 0.796 175.636 174.700 0.233 0.000 1.073 677 T CA 0.601 62.820 62.100 0.197 0.000 1.091 677 T CB 0.280 69.251 68.868 0.172 0.000 0.935 677 T HN 0.735 nan 8.240 nan 0.000 0.488 678 T N 0.992 115.706 114.554 0.267 0.000 3.003 678 T HA 0.524 4.874 4.350 0.000 0.000 0.354 678 T C -2.245 172.683 174.700 0.379 0.000 1.651 678 T CA -0.898 61.363 62.100 0.268 0.000 1.103 678 T CB 0.853 69.872 68.868 0.251 0.000 1.450 678 T HN 0.199 nan 8.240 nan 0.000 0.484 679 F N 2.206 122.305 119.950 0.247 0.000 2.686 679 F HA 0.878 5.405 4.527 0.000 0.000 0.311 679 F C -2.288 173.721 175.800 0.348 0.000 1.128 679 F CA -1.244 56.918 58.000 0.270 0.000 0.946 679 F CB 1.135 40.256 39.000 0.201 0.000 1.336 679 F HN 0.662 nan 8.300 nan 0.000 0.457 680 Y N 1.470 121.944 120.300 0.290 0.000 2.553 680 Y HA 0.766 5.316 4.550 0.000 0.000 0.347 680 Y C -1.330 174.851 175.900 0.467 0.000 1.019 680 Y CA -0.896 57.283 58.100 0.131 0.000 1.032 680 Y CB 2.278 40.772 38.460 0.057 0.000 1.284 680 Y HN 0.797 nan 8.280 nan 0.000 0.466 681 V N 0.718 120.667 119.914 0.059 0.000 3.159 681 V HA 0.949 5.069 4.120 0.000 0.000 0.308 681 V C -0.785 175.371 176.094 0.103 0.000 1.190 681 V CA -0.470 62.008 62.300 0.295 0.000 1.037 681 V CB 1.166 33.197 31.823 0.346 0.000 1.060 681 V HN 0.917 nan 8.190 nan 0.000 0.437 682 S N -1.086 114.799 115.700 0.310 0.000 2.720 682 S HA 0.476 4.946 4.470 0.000 0.000 0.287 682 S C 0.111 174.896 174.600 0.308 0.000 1.168 682 S CA -0.255 58.079 58.200 0.223 0.000 0.832 682 S CB 1.764 65.094 63.200 0.217 0.000 1.166 682 S HN 0.688 nan 8.310 nan 0.000 0.493 683 D N 1.050 121.591 120.400 0.234 0.000 2.228 683 D HA -0.105 4.535 4.640 0.000 0.000 0.203 683 D C 0.933 177.421 176.300 0.314 0.000 0.988 683 D CA 1.287 55.441 54.000 0.256 0.000 0.864 683 D CB -0.358 40.462 40.800 0.034 0.000 0.928 683 D HN 0.459 nan 8.370 nan 0.000 0.469 684 N N -0.441 118.386 118.700 0.212 0.000 2.432 684 N HA 0.159 4.899 4.740 0.000 0.000 0.174 684 N C 0.380 176.010 175.510 0.200 0.000 1.037 684 N CA 0.161 53.326 53.050 0.191 0.000 0.892 684 N CB 1.551 40.064 38.487 0.043 0.000 1.049 684 N HN 0.195 nan 8.380 nan 0.000 0.442 685 I N 0.765 121.418 120.570 0.137 0.000 2.656 685 I HA 0.238 4.408 4.170 0.000 0.000 0.292 685 I C -1.552 174.654 176.117 0.148 0.000 1.144 685 I CA -0.889 60.431 61.300 0.034 0.000 1.038 685 I CB 2.979 40.752 38.000 -0.378 0.000 1.244 685 I HN -0.205 nan 8.210 nan 0.000 0.420 686 L N 7.812 129.072 121.223 0.063 0.000 2.322 686 L HA 0.738 5.078 4.340 0.000 0.000 0.281 686 L C -1.296 175.701 176.870 0.212 0.000 1.014 686 L CA -0.407 54.521 54.840 0.147 0.000 0.815 686 L CB 1.746 43.717 42.059 -0.145 0.000 1.247 686 L HN 0.310 nan 8.230 nan 0.000 0.421 687 V N 4.143 124.274 119.914 0.362 0.000 2.540 687 V HA 0.817 4.937 4.120 0.000 0.000 0.302 687 V C -0.394 175.853 176.094 0.256 0.000 1.035 687 V CA -0.159 62.249 62.300 0.181 0.000 0.873 687 V CB 1.833 33.765 31.823 0.181 0.000 0.992 687 V HN 0.963 nan 8.190 nan 0.000 0.428 688 S N 2.968 118.726 115.700 0.096 0.000 2.546 688 S HA 0.941 5.411 4.470 0.000 0.000 0.274 688 S C -0.451 174.310 174.600 0.268 0.000 1.121 688 S CA -0.316 58.070 58.200 0.310 0.000 0.887 688 S CB 2.191 65.656 63.200 0.443 0.000 1.094 688 S HN 1.184 nan 8.310 nan 0.000 0.474 689 G N 0.368 109.408 108.800 0.399 0.000 2.563 689 G HA2 0.791 4.751 3.960 0.000 0.000 0.302 689 G HA3 0.791 4.751 3.960 0.000 0.000 0.302 689 G C -0.665 174.477 174.900 0.403 0.000 1.301 689 G CA -0.302 45.045 45.100 0.412 0.000 0.965 689 G HN 1.698 nan 8.290 nan 0.000 0.480 690 S N -0.396 115.494 115.700 0.318 0.000 2.755 690 S HA 0.492 4.962 4.470 0.000 0.000 0.286 690 S C -1.000 173.657 174.600 0.096 0.000 1.207 690 S CA -0.809 57.529 58.200 0.229 0.000 0.892 690 S CB 1.294 64.741 63.200 0.410 0.000 1.240 690 S HN 0.577 nan 8.310 nan 0.000 0.525 691 E N 1.524 121.760 120.200 0.060 0.000 2.415 691 E HA 0.098 4.448 4.350 0.000 0.000 0.260 691 E C -0.072 176.530 176.600 0.004 0.000 1.016 691 E CA 0.391 56.789 56.400 -0.003 0.000 0.924 691 E CB -0.100 29.607 29.700 0.012 0.000 0.961 691 E HN 0.612 nan 8.360 nan 0.000 0.459 692 N N 2.548 121.231 118.700 -0.028 0.000 2.863 692 N HA -0.228 4.513 4.740 0.000 0.000 0.245 692 N C -0.596 174.903 175.510 -0.019 0.000 1.001 692 N CA 1.103 54.137 53.050 -0.027 0.000 0.901 692 N CB -0.516 37.961 38.487 -0.017 0.000 1.124 692 N HN 0.590 nan 8.380 nan 0.000 0.582 693 Q N -0.669 119.130 119.800 -0.002 0.000 2.305 693 Q HA 0.584 4.924 4.340 0.000 0.000 0.271 693 Q C -1.820 174.221 176.000 0.068 0.000 1.046 693 Q CA -0.541 55.234 55.803 -0.046 0.000 0.798 693 Q CB 1.645 30.254 28.738 -0.215 0.000 1.286 693 Q HN 0.165 nan 8.270 nan 0.000 0.435 694 F N 3.217 123.087 119.950 -0.133 0.000 2.745 694 F HA 0.479 5.006 4.527 0.000 0.000 0.343 694 F C -1.470 174.270 175.800 -0.100 0.000 1.196 694 F CA -0.338 57.623 58.000 -0.064 0.000 1.021 694 F CB 1.113 40.090 39.000 -0.039 0.000 1.297 694 F HN 0.543 nan 8.300 nan 0.000 0.486 695 N N 5.893 124.342 118.700 -0.418 0.000 2.370 695 N HA 0.748 5.488 4.740 0.000 0.000 0.303 695 N C -1.388 173.759 175.510 -0.606 0.000 1.103 695 N CA -0.784 51.968 53.050 -0.497 0.000 0.848 695 N CB 2.316 40.482 38.487 -0.535 0.000 1.235 695 N HN 0.356 nan 8.380 nan 0.000 0.496 696 I N 1.798 122.022 120.570 -0.577 0.000 2.498 696 I HA 0.362 4.532 4.170 0.000 0.000 0.290 696 I C -1.296 174.488 176.117 -0.556 0.000 1.032 696 I CA -0.746 60.324 61.300 -0.384 0.000 1.073 696 I CB 1.202 39.185 38.000 -0.027 0.000 1.251 696 I HN 0.420 nan 8.210 nan 0.000 0.426 697 Y N 3.276 123.442 120.300 -0.222 0.000 2.468 697 Y HA 0.343 4.893 4.550 0.000 0.000 0.342 697 Y C 0.293 176.052 175.900 -0.234 0.000 1.021 697 Y CA -0.921 56.968 58.100 -0.352 0.000 1.079 697 Y CB 1.347 39.324 38.460 -0.806 0.000 1.226 697 Y HN 0.455 nan 8.280 nan 0.000 0.460 698 N N 2.689 121.339 118.700 -0.082 0.000 2.437 698 N HA 0.068 4.808 4.740 0.000 0.000 0.243 698 N C 0.010 175.438 175.510 -0.137 0.000 1.041 698 N CA -0.075 52.858 53.050 -0.195 0.000 0.940 698 N CB 0.885 39.030 38.487 -0.571 0.000 1.133 698 N HN 0.658 nan 8.380 nan 0.000 0.506 699 L N 4.022 125.219 121.223 -0.043 0.000 2.376 699 L HA 0.091 4.431 4.340 0.000 0.000 0.219 699 L C 2.038 178.945 176.870 0.061 0.000 1.133 699 L CA 0.984 55.803 54.840 -0.034 0.000 0.816 699 L CB -0.481 41.570 42.059 -0.014 0.000 0.933 699 L HN 0.539 nan 8.230 nan 0.000 0.449 700 R N -1.098 119.424 120.500 0.037 0.000 2.062 700 R HA -0.029 4.311 4.340 0.000 0.000 0.226 700 R C 2.233 178.531 176.300 -0.004 0.000 1.125 700 R CA 1.384 57.515 56.100 0.051 0.000 0.966 700 R CB -0.299 30.040 30.300 0.064 0.000 0.861 700 R HN 0.438 nan 8.270 nan 0.000 0.433 701 S N -0.959 114.685 115.700 -0.094 0.000 2.524 701 S HA 0.140 4.610 4.470 0.000 0.000 0.216 701 S C 1.389 175.979 174.600 -0.018 0.000 0.987 701 S CA 0.321 58.479 58.200 -0.070 0.000 0.909 701 S CB 0.831 63.950 63.200 -0.134 0.000 0.781 701 S HN 0.489 nan 8.310 nan 0.000 0.521 702 G N 1.360 110.171 108.800 0.018 0.000 2.147 702 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 702 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 702 G C -0.187 174.840 174.900 0.210 0.000 1.005 702 G CA 0.240 45.425 45.100 0.142 0.000 0.713 702 G HN 0.547 nan 8.290 nan 0.000 0.515 703 K N -0.382 120.069 120.400 0.084 0.000 2.259 703 K HA 0.531 4.851 4.320 0.000 0.000 0.249 703 K C 0.183 176.804 176.600 0.035 0.000 0.942 703 K CA -1.060 55.270 56.287 0.072 0.000 0.816 703 K CB 2.443 34.934 32.500 -0.015 0.000 1.155 703 K HN 0.137 nan 8.250 nan 0.000 0.428 704 L N 2.800 124.042 121.223 0.032 0.000 2.477 704 L HA -0.048 4.292 4.340 0.000 0.000 0.272 704 L C 0.931 177.675 176.870 -0.210 0.000 1.157 704 L CA -0.036 54.688 54.840 -0.192 0.000 0.889 704 L CB 0.619 42.586 42.059 -0.154 0.000 1.158 704 L HN 0.439 nan 8.230 nan 0.000 0.473 705 V N 3.879 123.634 119.914 -0.266 0.000 2.949 705 V HA 0.096 4.216 4.120 0.000 0.000 0.245 705 V C 0.172 175.966 176.094 -0.500 0.000 1.086 705 V CA 0.545 62.666 62.300 -0.299 0.000 1.097 705 V CB -0.302 31.424 31.823 -0.162 0.000 0.762 705 V HN 0.680 nan 8.190 nan 0.000 0.470 706 H N -1.473 117.517 119.070 -0.133 0.000 3.083 706 H HA 0.538 5.094 4.556 0.000 0.000 0.339 706 H C 0.149 175.387 175.328 -0.151 0.000 1.020 706 H CA 0.299 56.295 56.048 -0.087 0.000 1.360 706 H CB 2.042 31.797 29.762 -0.011 0.000 1.811 706 H HN 0.062 nan 8.280 nan 0.000 0.493 707 A N 2.495 125.320 122.820 0.007 0.000 2.419 707 A HA 0.002 4.322 4.320 0.000 0.000 0.233 707 A C 1.108 178.699 177.584 0.012 0.000 1.217 707 A CA 0.177 52.185 52.037 -0.049 0.000 0.944 707 A CB 0.000 18.956 19.000 -0.075 0.000 1.025 707 A HN 0.647 nan 8.150 nan 0.000 0.524 708 N N 0.198 118.928 118.700 0.051 0.000 2.409 708 N HA 0.105 4.845 4.740 0.000 0.000 0.174 708 N C 1.228 176.746 175.510 0.013 0.000 1.037 708 N CA 0.505 53.569 53.050 0.025 0.000 0.898 708 N CB -0.390 38.113 38.487 0.026 0.000 1.010 708 N HN 0.392 nan 8.380 nan 0.000 0.445 709 I N -0.232 120.369 120.570 0.051 0.000 2.286 709 I HA -0.124 4.046 4.170 0.000 0.000 0.248 709 I C 0.161 176.223 176.117 -0.091 0.000 1.115 709 I CA 1.036 62.327 61.300 -0.015 0.000 1.392 709 I CB 0.166 38.175 38.000 0.015 0.000 1.065 709 I HN 0.102 nan 8.210 nan 0.000 0.418 710 L N 0.777 121.947 121.223 -0.087 0.000 2.960 710 L HA 0.144 4.484 4.340 0.000 0.000 0.274 710 L C 1.503 178.289 176.870 -0.139 0.000 1.327 710 L CA 0.092 54.795 54.840 -0.228 0.000 0.860 710 L CB 0.159 41.898 42.059 -0.533 0.000 1.239 710 L HN 0.096 nan 8.230 nan 0.000 0.551 711 K N -0.802 119.543 120.400 -0.091 0.000 2.097 711 K HA -0.129 4.191 4.320 0.000 0.000 0.205 711 K C 0.999 177.547 176.600 -0.087 0.000 1.050 711 K CA 1.625 57.872 56.287 -0.067 0.000 0.938 711 K CB -0.149 32.319 32.500 -0.052 0.000 0.718 711 K HN 0.412 nan 8.250 nan 0.000 0.442 712 D N 1.458 121.790 120.400 -0.113 0.000 2.392 712 D HA -0.049 4.591 4.640 0.000 0.000 0.228 712 D C 0.135 176.354 176.300 -0.134 0.000 1.003 712 D CA 0.275 54.203 54.000 -0.120 0.000 0.917 712 D CB 0.090 40.805 40.800 -0.142 0.000 0.890 712 D HN 0.310 nan 8.370 nan 0.000 0.532 713 A N 0.766 123.500 122.820 -0.144 0.000 2.301 713 A HA 0.287 4.607 4.320 0.000 0.000 0.312 713 A C 0.506 178.021 177.584 -0.115 0.000 1.182 713 A CA -0.657 51.291 52.037 -0.148 0.000 0.826 713 A CB 1.043 19.931 19.000 -0.188 0.000 1.134 713 A HN -0.147 nan 8.150 nan 0.000 0.501 714 D N 0.439 120.780 120.400 -0.098 0.000 2.110 714 D HA -0.010 4.630 4.640 0.000 0.000 0.202 714 D C 0.357 176.568 176.300 -0.149 0.000 0.975 714 D CA 1.375 55.322 54.000 -0.088 0.000 0.839 714 D CB 0.159 40.931 40.800 -0.046 0.000 0.996 714 D HN 0.524 nan 8.370 nan 0.000 0.464 715 Q N 0.085 119.732 119.800 -0.256 0.000 2.377 715 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 715 Q C -0.680 174.972 176.000 -0.580 0.000 1.077 715 Q CA -0.509 54.991 55.803 -0.505 0.000 0.820 715 Q CB 3.025 31.245 28.738 -0.864 0.000 1.347 715 Q HN 0.104 nan 8.270 nan 0.000 0.444 716 I N 1.549 121.818 120.570 -0.501 0.000 2.359 716 I HA 0.179 4.349 4.170 0.000 0.000 0.284 716 I C 0.228 176.200 176.117 -0.242 0.000 1.018 716 I CA -0.212 60.917 61.300 -0.285 0.000 1.173 716 I CB 0.536 38.555 38.000 0.033 0.000 1.326 716 I HN 0.724 nan 8.210 nan 0.000 0.462 717 W N 3.401 124.752 121.300 0.085 0.000 2.539 717 W HA 0.104 4.764 4.660 0.000 0.000 0.281 717 W C 1.109 177.672 176.519 0.074 0.000 1.220 717 W CA 0.058 57.440 57.345 0.062 0.000 1.332 717 W CB 0.424 29.897 29.460 0.022 0.000 1.095 717 W HN 0.437 nan 8.180 nan 0.000 0.571 718 S N -0.259 115.624 115.700 0.305 0.000 2.535 718 S HA 0.529 4.999 4.470 0.000 0.000 0.272 718 S C -1.695 173.031 174.600 0.210 0.000 1.149 718 S CA -0.676 57.663 58.200 0.233 0.000 0.888 718 S CB 1.449 64.764 63.200 0.192 0.000 1.110 718 S HN -0.219 nan 8.310 nan 0.000 0.463 719 V N 4.843 124.892 119.914 0.225 0.000 2.733 719 V HA 0.758 4.878 4.120 0.000 0.000 0.306 719 V C -1.458 174.727 176.094 0.153 0.000 1.084 719 V CA -0.446 62.010 62.300 0.261 0.000 0.905 719 V CB 1.955 34.042 31.823 0.441 0.000 1.010 719 V HN 0.907 nan 8.190 nan 0.000 0.424 720 N N 4.937 123.652 118.700 0.026 0.000 2.331 720 N HA 0.629 5.369 4.740 0.000 0.000 0.280 720 N C -1.615 173.840 175.510 -0.092 0.000 1.155 720 N CA -0.174 52.624 53.050 -0.420 0.000 0.822 720 N CB 2.509 40.845 38.487 -0.252 0.000 1.619 720 N HN 0.658 nan 8.380 nan 0.000 0.476 721 F N 0.164 119.924 119.950 -0.317 0.000 2.645 721 F HA 0.698 5.225 4.527 0.000 0.000 0.310 721 F C -1.191 174.738 175.800 0.215 0.000 1.102 721 F CA -0.798 57.303 58.000 0.168 0.000 0.952 721 F CB 1.635 40.804 39.000 0.281 0.000 1.326 721 F HN 0.122 nan 8.300 nan 0.000 0.456 722 K N 1.749 122.503 120.400 0.590 0.000 2.550 722 K HA 0.489 4.809 4.320 0.000 0.000 0.252 722 K C 0.405 177.224 176.600 0.364 0.000 0.943 722 K CA 0.143 56.614 56.287 0.307 0.000 0.806 722 K CB 1.797 34.304 32.500 0.012 0.000 1.289 722 K HN 1.217 nan 8.250 nan 0.000 0.435 723 G N 4.799 113.746 108.800 0.244 0.000 2.699 723 G HA2 -0.458 3.502 3.960 0.000 0.000 0.347 723 G HA3 -0.458 3.502 3.960 0.000 0.000 0.347 723 G C 0.714 175.874 174.900 0.434 0.000 1.225 723 G CA 1.435 46.662 45.100 0.213 0.000 0.973 723 G HN 0.776 nan 8.290 nan 0.000 0.551 724 K N -0.094 120.540 120.400 0.389 0.000 2.366 724 K HA 0.177 4.497 4.320 0.000 0.000 0.198 724 K C 0.647 177.544 176.600 0.495 0.000 1.044 724 K CA 1.416 57.969 56.287 0.443 0.000 0.973 724 K CB -0.060 32.617 32.500 0.295 0.000 0.767 724 K HN 0.436 nan 8.250 nan 0.000 0.475 725 T N 2.046 116.892 114.554 0.488 0.000 2.867 725 T HA 0.473 4.823 4.350 0.000 0.000 0.282 725 T C -1.034 173.960 174.700 0.490 0.000 1.000 725 T CA -0.806 61.540 62.100 0.410 0.000 1.042 725 T CB 1.659 70.728 68.868 0.335 0.000 0.973 725 T HN 0.139 nan 8.240 nan 0.000 0.465 726 L N 4.051 125.472 121.223 0.330 0.000 2.436 726 L HA 0.791 5.132 4.340 0.000 0.000 0.268 726 L C -0.978 175.938 176.870 0.076 0.000 0.974 726 L CA -0.852 54.199 54.840 0.351 0.000 0.826 726 L CB 1.791 44.141 42.059 0.484 0.000 1.291 726 L HN 0.585 nan 8.230 nan 0.000 0.406 727 V N 1.975 121.880 119.914 -0.016 0.000 2.823 727 V HA 1.066 5.186 4.120 0.000 0.000 0.312 727 V C -0.573 175.516 176.094 -0.009 0.000 1.072 727 V CA -0.175 62.046 62.300 -0.131 0.000 0.937 727 V CB 1.409 33.022 31.823 -0.350 0.000 1.013 727 V HN 1.228 nan 8.190 nan 0.000 0.430 728 A N 2.977 125.765 122.820 -0.054 0.000 2.398 728 A HA 0.958 5.278 4.320 0.000 0.000 0.301 728 A C -0.042 177.532 177.584 -0.016 0.000 1.041 728 A CA -0.263 51.768 52.037 -0.010 0.000 0.711 728 A CB 1.510 20.437 19.000 -0.122 0.000 1.240 728 A HN 2.308 nan 8.150 nan 0.000 0.420 729 A N 1.980 124.840 122.820 0.065 0.000 2.302 729 A HA 0.612 4.932 4.320 0.000 0.000 0.295 729 A C 0.319 177.987 177.584 0.140 0.000 1.235 729 A CA 0.146 52.257 52.037 0.124 0.000 0.876 729 A CB -0.335 18.779 19.000 0.191 0.000 1.133 729 A HN 2.147 nan 8.150 nan 0.000 0.533 730 V N 0.332 120.317 119.914 0.118 0.000 3.126 730 V HA 0.823 4.943 4.120 0.000 0.000 0.314 730 V C -0.487 175.690 176.094 0.139 0.000 1.138 730 V CA -0.859 61.451 62.300 0.016 0.000 1.034 730 V CB 1.781 33.563 31.823 -0.068 0.000 1.075 730 V HN 0.906 nan 8.190 nan 0.000 0.442 731 E N 0.851 121.052 120.200 0.002 0.000 2.199 731 E HA 0.575 4.925 4.350 0.000 0.000 0.265 731 E C -1.252 175.410 176.600 0.102 0.000 0.882 731 E CA -0.805 55.684 56.400 0.149 0.000 0.759 731 E CB 1.976 31.769 29.700 0.156 0.000 1.148 731 E HN 0.785 nan 8.360 nan 0.000 0.412 732 K N 3.511 124.049 120.400 0.229 0.000 2.397 732 K HA 0.215 4.535 4.320 0.000 0.000 0.253 732 K C -1.126 175.567 176.600 0.155 0.000 0.932 732 K CA -0.829 55.515 56.287 0.096 0.000 0.795 732 K CB 1.433 33.871 32.500 -0.103 0.000 1.159 732 K HN 0.567 nan 8.250 nan 0.000 0.424 733 D N 2.099 122.542 120.400 0.072 0.000 2.704 733 D HA -0.180 4.460 4.640 0.000 0.000 0.232 733 D C 0.451 176.811 176.300 0.101 0.000 1.183 733 D CA 1.679 55.721 54.000 0.070 0.000 0.647 733 D CB -0.712 40.121 40.800 0.056 0.000 1.013 733 D HN 1.113 nan 8.370 nan 0.000 0.415 734 G N 0.588 109.452 108.800 0.107 0.000 2.323 734 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 734 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 734 G C 0.047 175.022 174.900 0.126 0.000 1.040 734 G CA 1.105 46.273 45.100 0.114 0.000 0.942 734 G HN 0.628 nan 8.290 nan 0.000 0.506 735 Q N -0.663 119.245 119.800 0.180 0.000 2.353 735 Q HA 0.596 4.936 4.340 0.000 0.000 0.275 735 Q C 0.037 176.113 176.000 0.126 0.000 1.029 735 Q CA -0.144 55.732 55.803 0.122 0.000 0.848 735 Q CB 1.561 30.360 28.738 0.103 0.000 1.390 735 Q HN 0.772 nan 8.270 nan 0.000 0.401 736 S N 1.810 117.467 115.700 -0.071 0.000 2.562 736 S HA 0.791 5.261 4.470 0.000 0.000 0.275 736 S C -0.709 173.627 174.600 -0.440 0.000 1.281 736 S CA -0.274 57.910 58.200 -0.028 0.000 1.045 736 S CB 0.522 63.786 63.200 0.106 0.000 0.962 736 S HN 0.396 nan 8.310 nan 0.000 0.503 737 F N 0.263 120.246 119.950 0.055 0.000 2.629 737 F HA 0.646 5.173 4.527 0.000 0.000 0.316 737 F C -0.641 175.134 175.800 -0.041 0.000 1.081 737 F CA -1.225 56.772 58.000 -0.006 0.000 0.954 737 F CB 1.819 40.793 39.000 -0.044 0.000 1.337 737 F HN 0.593 nan 8.300 nan 0.000 0.474 738 L N 1.888 123.140 121.223 0.049 0.000 2.341 738 L HA 0.579 4.919 4.340 0.000 0.000 0.278 738 L C -1.023 175.763 176.870 -0.140 0.000 1.005 738 L CA -0.172 54.576 54.840 -0.153 0.000 0.818 738 L CB 1.374 43.094 42.059 -0.564 0.000 1.259 738 L HN 0.449 nan 8.230 nan 0.000 0.418 739 E N 5.889 125.998 120.200 -0.150 0.000 2.187 739 E HA 0.444 4.794 4.350 0.000 0.000 0.268 739 E C -1.161 175.336 176.600 -0.172 0.000 0.896 739 E CA -0.341 55.962 56.400 -0.160 0.000 0.766 739 E CB 2.547 32.128 29.700 -0.200 0.000 1.142 739 E HN 0.541 nan 8.360 nan 0.000 0.408 740 I N 3.653 124.130 120.570 -0.155 0.000 2.382 740 I HA 0.255 4.425 4.170 0.000 0.000 0.286 740 I C -0.469 175.577 176.117 -0.118 0.000 1.002 740 I CA -0.352 60.865 61.300 -0.139 0.000 1.135 740 I CB 1.034 38.956 38.000 -0.129 0.000 1.288 740 I HN 0.218 nan 8.210 nan 0.000 0.448 741 L N 5.768 126.942 121.223 -0.081 0.000 2.307 741 L HA 0.554 4.894 4.340 0.000 0.000 0.284 741 L C -0.760 176.085 176.870 -0.042 0.000 1.023 741 L CA -0.492 54.277 54.840 -0.118 0.000 0.810 741 L CB 1.529 43.543 42.059 -0.075 0.000 1.231 741 L HN 0.497 nan 8.230 nan 0.000 0.423 742 D N 2.166 122.454 120.400 -0.186 0.000 2.629 742 D HA 0.300 4.940 4.640 0.000 0.000 0.250 742 D C -0.574 175.647 176.300 -0.132 0.000 1.126 742 D CA -0.372 53.618 54.000 -0.016 0.000 0.852 742 D CB 1.576 42.376 40.800 -0.001 0.000 1.335 742 D HN 0.232 nan 8.370 nan 0.000 0.518 743 F N 1.164 121.072 119.950 -0.070 0.000 2.668 743 F HA 0.268 4.795 4.527 0.000 0.000 0.301 743 F C 1.413 177.150 175.800 -0.104 0.000 1.106 743 F CA -0.383 57.509 58.000 -0.181 0.000 1.289 743 F CB 0.423 39.019 39.000 -0.673 0.000 1.006 743 F HN 0.127 nan 8.300 nan 0.000 0.535 744 S N 0.000 115.841 115.700 0.235 0.000 2.498 744 S HA 0.000 4.470 4.470 0.000 0.000 0.327 744 S CA 0.000 58.390 58.200 0.317 0.000 1.107 744 S CB 0.000 63.343 63.200 0.238 0.000 0.593 744 S HN 0.000 nan 8.310 nan 0.000 0.517