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 2jih_1_B DATA FIRST_RESID 256 DATA SEQUENCE SHRYVETMLV ADQSMAEFHG SGLKHYLLTL FSVAARLYKH PSIRNSVSLV DATA SEQUENCE VVKILVIHDE QKGPEVTSNA ALTLRNFcNW QKQHNPPSDR DAEHYDTAIL DATA SEQUENCE FTRQDLcGSQ TcDTLGMADV GTVcDPSRSc SVIEDDGLQA AFTTAHELGH DATA SEQUENCE VFNMPHDDAK QcASLNXXXQ DSHMMASMLS NLDHSQPWSP cSAYMITSFL DATA SEQUENCE DNGHGEcLMD KPQNPIQLPG DLPGTSYDAN RQcQFTFGED SKHcPXXXXT DATA SEQUENCE cSTLWcTGTX XXXLVcQTKH FPWADGTScG EGKWcINGKc VNKLVPR 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.502 174.600 -0.164 0.000 1.055 256 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 256 S CB 0.000 63.166 63.200 -0.058 0.000 0.593 257 H N 4.508 123.529 119.070 -0.081 0.000 2.742 257 H HA 0.365 4.921 4.556 0.001 0.000 0.302 257 H C 0.397 175.519 175.328 -0.343 0.000 1.069 257 H CA -0.358 55.546 56.048 -0.241 0.000 1.446 257 H CB 0.630 30.240 29.762 -0.254 0.000 1.462 257 H HN 0.399 nan 8.280 nan 0.000 0.499 258 R N 3.500 123.835 120.500 -0.274 0.000 2.368 258 R HA 0.238 4.578 4.340 0.001 0.000 0.302 258 R C -0.864 175.217 176.300 -0.365 0.000 1.002 258 R CA -0.622 55.371 56.100 -0.177 0.000 0.929 258 R CB 0.717 30.993 30.300 -0.040 0.000 1.073 258 R HN 0.555 nan 8.270 nan 0.000 0.464 259 Y N 0.440 120.815 120.300 0.124 0.000 2.338 259 Y HA 0.238 4.788 4.550 0.001 0.000 0.328 259 Y C 0.158 176.140 175.900 0.137 0.000 0.965 259 Y CA -0.969 57.204 58.100 0.122 0.000 1.208 259 Y CB 1.691 40.212 38.460 0.102 0.000 1.132 259 Y HN 0.162 nan 8.280 nan 0.000 0.469 260 V N 3.854 123.919 119.914 0.252 0.000 2.356 260 V HA 0.131 4.251 4.120 0.001 0.000 0.258 260 V C 0.067 176.302 176.094 0.234 0.000 1.065 260 V CA -0.703 61.729 62.300 0.219 0.000 0.935 260 V CB 0.046 31.975 31.823 0.177 0.000 1.061 260 V HN 0.719 nan 8.190 nan 0.000 0.484 261 E N 3.228 123.558 120.200 0.217 0.000 2.180 261 E HA 0.372 4.722 4.350 0.001 0.000 0.283 261 E C -0.252 176.467 176.600 0.197 0.000 1.061 261 E CA -0.093 56.429 56.400 0.204 0.000 0.861 261 E CB 0.913 30.730 29.700 0.195 0.000 1.056 261 E HN 0.650 nan 8.360 nan 0.000 0.407 262 T N 3.390 118.025 114.554 0.135 0.000 2.848 262 T HA 0.316 4.666 4.350 0.001 0.000 0.285 262 T C -0.374 174.243 174.700 -0.138 0.000 0.995 262 T CA -0.673 61.444 62.100 0.030 0.000 0.970 262 T CB 1.053 69.944 68.868 0.038 0.000 0.976 262 T HN 0.388 nan 8.240 nan 0.000 0.441 263 M N 4.758 124.159 119.600 -0.331 0.000 2.144 263 M HA 0.500 4.980 4.480 0.001 0.000 0.356 263 M C -1.438 174.711 176.300 -0.253 0.000 1.217 263 M CA -0.555 54.472 55.300 -0.455 0.000 1.087 263 M CB 0.182 32.148 32.600 -1.057 0.000 1.609 263 M HN 0.504 nan 8.290 nan 0.000 0.467 264 L N 6.083 127.198 121.223 -0.181 0.000 2.289 264 L HA 0.624 4.964 4.340 0.001 0.000 0.285 264 L C -0.836 176.048 176.870 0.023 0.000 1.049 264 L CA -0.963 53.867 54.840 -0.016 0.000 0.804 264 L CB 1.332 43.361 42.059 -0.051 0.000 1.195 264 L HN 0.474 nan 8.230 nan 0.000 0.428 265 V N 1.942 121.902 119.914 0.075 0.000 2.628 265 V HA 0.815 4.935 4.120 0.001 0.000 0.306 265 V C -0.047 176.050 176.094 0.004 0.000 1.045 265 V CA -0.579 61.737 62.300 0.027 0.000 0.905 265 V CB 1.791 33.650 31.823 0.060 0.000 0.997 265 V HN 0.869 nan 8.190 nan 0.000 0.436 266 A N 2.693 125.488 122.820 -0.040 0.000 2.359 266 A HA 0.750 5.071 4.320 0.001 0.000 0.303 266 A C -0.607 176.906 177.584 -0.118 0.000 1.066 266 A CA -0.671 51.343 52.037 -0.039 0.000 0.730 266 A CB 1.107 20.086 19.000 -0.036 0.000 1.211 266 A HN 0.911 nan 8.150 nan 0.000 0.439 267 D N 1.189 121.512 120.400 -0.129 0.000 2.414 267 D HA 0.029 4.669 4.640 0.001 0.000 0.251 267 D C 0.970 177.201 176.300 -0.115 0.000 1.252 267 D CA -0.219 53.688 54.000 -0.155 0.000 0.999 267 D CB 0.444 41.140 40.800 -0.173 0.000 1.093 267 D HN 0.564 nan 8.370 nan 0.000 0.515 268 Q N -0.306 119.431 119.800 -0.104 0.000 2.135 268 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 268 Q C 1.894 177.872 176.000 -0.037 0.000 0.981 268 Q CA 2.153 57.913 55.803 -0.071 0.000 0.856 268 Q CB -0.148 28.565 28.738 -0.042 0.000 0.902 268 Q HN 0.626 nan 8.270 nan 0.000 0.425 269 S N 0.066 115.744 115.700 -0.036 0.000 2.374 269 S HA -0.206 4.264 4.470 0.001 0.000 0.227 269 S C 1.969 176.583 174.600 0.022 0.000 1.037 269 S CA 1.473 59.665 58.200 -0.014 0.000 1.024 269 S CB -0.337 62.839 63.200 -0.041 0.000 0.861 269 S HN 0.332 nan 8.310 nan 0.000 0.456 270 M N 2.044 121.656 119.600 0.020 0.000 2.086 270 M HA 0.087 4.567 4.480 0.001 0.000 0.261 270 M C 2.774 179.153 176.300 0.131 0.000 1.067 270 M CA 1.609 56.973 55.300 0.106 0.000 1.116 270 M CB -2.060 30.579 32.600 0.065 0.000 1.348 270 M HN 0.560 nan 8.290 nan 0.000 0.407 271 A N 0.439 123.267 122.820 0.014 0.000 1.851 271 A HA -0.213 4.108 4.320 0.001 0.000 0.216 271 A C 2.050 179.665 177.584 0.052 0.000 1.195 271 A CA 2.060 54.089 52.037 -0.012 0.000 0.622 271 A CB -0.905 17.999 19.000 -0.160 0.000 0.831 271 A HN 0.568 nan 8.150 nan 0.000 0.444 272 E N -1.442 118.787 120.200 0.047 0.000 2.055 272 E HA -0.266 4.084 4.350 0.001 0.000 0.209 272 E C 1.831 178.450 176.600 0.031 0.000 1.036 272 E CA 1.794 58.223 56.400 0.048 0.000 0.849 272 E CB -0.384 29.347 29.700 0.051 0.000 0.767 272 E HN 0.682 nan 8.360 nan 0.000 0.461 273 F N 0.615 120.498 119.950 -0.111 0.000 2.102 273 F HA -0.185 4.342 4.527 0.001 0.000 0.298 273 F C 2.327 177.951 175.800 -0.293 0.000 1.105 273 F CA 1.655 59.517 58.000 -0.231 0.000 1.239 273 F CB 0.092 38.873 39.000 -0.366 0.000 0.991 273 F HN 0.090 nan 8.300 nan 0.000 0.474 274 H N -0.155 118.906 119.070 -0.015 0.000 2.563 274 H HA 0.234 4.790 4.556 0.000 0.000 0.264 274 H C 1.823 177.114 175.328 -0.061 0.000 0.957 274 H CA 0.659 56.648 56.048 -0.099 0.000 1.173 274 H CB -0.467 29.250 29.762 -0.076 0.000 1.420 274 H HN 0.477 nan 8.280 nan 0.000 0.551 275 G N 1.385 110.221 108.800 0.059 0.000 2.596 275 G HA2 -0.431 3.530 3.960 0.001 0.000 0.295 275 G HA3 -0.431 3.530 3.960 0.001 0.000 0.295 275 G C 1.511 176.472 174.900 0.101 0.000 1.240 275 G CA 1.640 46.778 45.100 0.062 0.000 0.985 275 G HN 0.490 nan 8.290 nan 0.000 0.555 276 S N 0.093 115.845 115.700 0.085 0.000 2.453 276 S HA 0.197 4.667 4.470 0.001 0.000 0.231 276 S C 2.389 177.054 174.600 0.109 0.000 1.005 276 S CA 1.517 59.772 58.200 0.092 0.000 0.949 276 S CB -0.320 62.919 63.200 0.066 0.000 0.774 276 S HN 1.983 nan 8.310 nan 0.000 0.510 277 G N 1.374 110.253 108.800 0.132 0.000 2.625 277 G HA2 0.015 3.975 3.960 0.001 0.000 0.214 277 G HA3 0.015 3.975 3.960 0.001 0.000 0.214 277 G C 1.140 176.155 174.900 0.193 0.000 1.132 277 G CA 0.558 45.775 45.100 0.195 0.000 0.782 277 G HN 0.444 nan 8.290 nan 0.000 0.538 278 L N 0.702 122.000 121.223 0.126 0.000 1.989 278 L HA -0.022 4.318 4.340 0.001 0.000 0.211 278 L C 2.676 179.555 176.870 0.015 0.000 1.071 278 L CA 2.055 56.908 54.840 0.022 0.000 0.749 278 L CB -0.616 41.462 42.059 0.031 0.000 0.890 278 L HN 0.151 nan 8.230 nan 0.000 0.431 279 K N -1.647 118.781 120.400 0.047 0.000 2.026 279 K HA -0.256 4.065 4.320 0.001 0.000 0.208 279 K C 2.194 178.809 176.600 0.025 0.000 1.048 279 K CA 1.662 57.956 56.287 0.012 0.000 0.929 279 K CB -0.471 32.047 32.500 0.029 0.000 0.713 279 K HN 0.479 nan 8.250 nan 0.000 0.439 280 H N -0.251 118.844 119.070 0.042 0.000 2.319 280 H HA -0.232 4.325 4.556 0.001 0.000 0.297 280 H C 1.958 177.341 175.328 0.092 0.000 1.097 280 H CA 2.144 58.232 56.048 0.067 0.000 1.285 280 H CB -0.284 29.540 29.762 0.103 0.000 1.368 280 H HN 0.300 nan 8.280 nan 0.000 0.495 281 Y N 0.321 120.636 120.300 0.024 0.000 2.165 281 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 281 Y C 2.219 177.910 175.900 -0.348 0.000 1.155 281 Y CA 1.833 59.835 58.100 -0.163 0.000 1.164 281 Y CB -0.256 37.902 38.460 -0.504 0.000 0.978 281 Y HN 0.210 nan 8.280 nan 0.000 0.513 282 L N -0.626 120.416 121.223 -0.300 0.000 2.093 282 L HA -0.228 4.112 4.340 0.001 0.000 0.208 282 L C 2.287 178.932 176.870 -0.375 0.000 1.085 282 L CA 1.120 55.665 54.840 -0.491 0.000 0.755 282 L CB -0.514 41.291 42.059 -0.424 0.000 0.904 282 L HN 0.285 nan 8.230 nan 0.000 0.435 283 L N -1.130 119.935 121.223 -0.264 0.000 2.240 283 L HA -0.114 4.227 4.340 0.001 0.000 0.211 283 L C 2.513 179.278 176.870 -0.174 0.000 1.106 283 L CA 0.901 55.638 54.840 -0.172 0.000 0.793 283 L CB -0.525 41.442 42.059 -0.154 0.000 0.927 283 L HN 0.204 nan 8.230 nan 0.000 0.446 284 T N 0.050 114.425 114.554 -0.299 0.000 2.777 284 T HA -0.108 4.242 4.350 0.001 0.000 0.266 284 T C 1.955 176.512 174.700 -0.237 0.000 1.040 284 T CA 1.036 62.979 62.100 -0.261 0.000 1.141 284 T CB -0.113 68.631 68.868 -0.206 0.000 0.868 284 T HN 0.166 nan 8.240 nan 0.000 0.444 285 L N -0.266 120.742 121.223 -0.359 0.000 1.994 285 L HA -0.050 4.291 4.340 0.001 0.000 0.208 285 L C 2.268 179.073 176.870 -0.107 0.000 1.071 285 L CA 1.594 56.248 54.840 -0.310 0.000 0.745 285 L CB -0.586 41.206 42.059 -0.444 0.000 0.892 285 L HN 0.220 nan 8.230 nan 0.000 0.431 286 F N 0.916 120.743 119.950 -0.205 0.000 2.161 286 F HA -0.301 4.226 4.527 0.001 0.000 0.300 286 F C 2.911 178.663 175.800 -0.080 0.000 1.089 286 F CA 1.601 59.543 58.000 -0.096 0.000 1.282 286 F CB -0.020 38.934 39.000 -0.077 0.000 1.010 286 F HN 0.185 nan 8.300 nan 0.000 0.485 287 S N -0.813 114.891 115.700 0.008 0.000 2.399 287 S HA -0.164 4.306 4.470 0.001 0.000 0.231 287 S C 1.923 176.458 174.600 -0.108 0.000 1.022 287 S CA 1.356 59.530 58.200 -0.044 0.000 0.983 287 S CB -1.118 62.062 63.200 -0.032 0.000 0.803 287 S HN 0.185 nan 8.310 nan 0.000 0.480 288 V N 2.541 122.363 119.914 -0.154 0.000 2.358 288 V HA -0.071 4.049 4.120 0.001 0.000 0.246 288 V C 3.173 179.129 176.094 -0.231 0.000 1.047 288 V CA 1.567 63.737 62.300 -0.216 0.000 1.035 288 V CB -1.540 30.091 31.823 -0.320 0.000 0.658 288 V HN 0.666 nan 8.190 nan 0.000 0.452 289 A N 0.186 122.865 122.820 -0.234 0.000 1.883 289 A HA -0.165 4.155 4.320 0.001 0.000 0.217 289 A C 2.448 180.011 177.584 -0.035 0.000 1.186 289 A CA 2.254 54.206 52.037 -0.141 0.000 0.624 289 A CB -0.882 17.983 19.000 -0.224 0.000 0.822 289 A HN 0.575 nan 8.150 nan 0.000 0.444 290 A N -0.349 122.343 122.820 -0.213 0.000 1.908 290 A HA -0.202 4.119 4.320 0.001 0.000 0.218 290 A C 2.246 179.855 177.584 0.041 0.000 1.181 290 A CA 1.750 53.720 52.037 -0.113 0.000 0.627 290 A CB -0.488 18.423 19.000 -0.148 0.000 0.818 290 A HN 0.556 nan 8.150 nan 0.000 0.445 291 R N -0.665 119.841 120.500 0.010 0.000 2.073 291 R HA -0.063 4.277 4.340 0.001 0.000 0.234 291 R C 2.113 178.482 176.300 0.115 0.000 1.134 291 R CA 1.551 57.680 56.100 0.047 0.000 0.952 291 R CB -0.520 29.784 30.300 0.007 0.000 0.850 291 R HN 0.537 nan 8.270 nan 0.000 0.433 292 L N -0.949 120.336 121.223 0.104 0.000 2.017 292 L HA -0.216 4.124 4.340 0.001 0.000 0.208 292 L C 2.022 179.110 176.870 0.365 0.000 1.073 292 L CA 1.381 56.309 54.840 0.147 0.000 0.745 292 L CB -0.494 41.564 42.059 -0.002 0.000 0.894 292 L HN 0.206 nan 8.230 nan 0.000 0.432 293 Y N 0.167 120.643 120.300 0.294 0.000 2.569 293 Y HA -0.196 4.355 4.550 0.001 0.000 0.293 293 Y C 2.289 178.244 175.900 0.091 0.000 1.144 293 Y CA 1.129 59.343 58.100 0.190 0.000 1.321 293 Y CB -0.293 38.191 38.460 0.041 0.000 0.982 293 Y HN 0.108 nan 8.280 nan 0.000 0.558 294 K N -1.179 119.353 120.400 0.219 0.000 2.400 294 K HA -0.053 4.268 4.320 0.001 0.000 0.194 294 K C 0.435 177.107 176.600 0.121 0.000 1.033 294 K CA -0.064 56.298 56.287 0.125 0.000 1.021 294 K CB 0.042 32.595 32.500 0.089 0.000 0.808 294 K HN 0.166 nan 8.250 nan 0.000 0.505 295 H N 2.193 121.340 119.070 0.128 0.000 2.964 295 H HA 0.000 4.557 4.556 0.000 0.000 0.328 295 H C -1.728 173.660 175.328 0.100 0.000 1.030 295 H CA -1.224 54.899 56.048 0.125 0.000 1.445 295 H CB 1.317 31.179 29.762 0.167 0.000 1.449 295 H HN -0.043 nan 8.280 nan 0.000 0.581 296 P HA -0.193 nan 4.420 nan 0.000 0.217 296 P C 1.399 178.771 177.300 0.121 0.000 1.148 296 P CA 1.662 64.756 63.100 -0.009 0.000 0.828 296 P CB 0.047 31.694 31.700 -0.088 0.000 0.783 297 S N -0.667 115.248 115.700 0.357 0.000 2.465 297 S HA -0.134 4.337 4.470 0.001 0.000 0.241 297 S C 1.941 176.629 174.600 0.147 0.000 1.000 297 S CA 0.581 58.946 58.200 0.274 0.000 0.964 297 S CB -1.495 61.898 63.200 0.320 0.000 0.763 297 S HN 0.152 nan 8.310 nan 0.000 0.512 298 I N 0.829 121.432 120.570 0.055 0.000 3.251 298 I HA 0.000 4.171 4.170 0.001 0.000 0.277 298 I C 0.449 176.424 176.117 -0.236 0.000 1.268 298 I CA 0.248 61.352 61.300 -0.326 0.000 1.449 298 I CB -0.144 37.403 38.000 -0.754 0.000 1.083 298 I HN 0.128 nan 8.210 nan 0.000 0.464 299 R N 0.985 121.415 120.500 -0.116 0.000 4.000 299 R HA -0.181 4.159 4.340 0.001 0.000 0.362 299 R C -0.733 175.486 176.300 -0.136 0.000 1.183 299 R CA 0.578 56.618 56.100 -0.100 0.000 1.011 299 R CB -3.020 27.231 30.300 -0.081 0.000 1.501 299 R HN 0.473 nan 8.270 nan 0.000 0.553 300 N N -0.506 118.088 118.700 -0.176 0.000 2.357 300 N HA 0.173 4.914 4.740 0.001 0.000 0.284 300 N C -1.120 174.280 175.510 -0.184 0.000 1.236 300 N CA -0.549 52.385 53.050 -0.194 0.000 0.774 300 N CB 2.207 40.544 38.487 -0.249 0.000 1.534 300 N HN -0.026 nan 8.380 nan 0.000 0.478 301 S N 1.079 116.658 115.700 -0.202 0.000 2.415 301 S HA 0.440 4.910 4.470 0.001 0.000 0.313 301 S C -0.885 173.604 174.600 -0.186 0.000 1.067 301 S CA -0.464 57.612 58.200 -0.206 0.000 1.099 301 S CB -0.476 62.509 63.200 -0.358 0.000 0.991 301 S HN 0.275 nan 8.310 nan 0.000 0.491 302 V N 5.022 124.861 119.914 -0.126 0.000 2.482 302 V HA 0.427 4.547 4.120 0.001 0.000 0.295 302 V C -0.402 175.670 176.094 -0.036 0.000 1.026 302 V CA -0.761 61.480 62.300 -0.098 0.000 0.856 302 V CB 1.912 33.678 31.823 -0.094 0.000 1.001 302 V HN 0.790 nan 8.190 nan 0.000 0.424 303 S N 6.146 121.809 115.700 -0.062 0.000 2.448 303 S HA 0.582 5.052 4.470 0.001 0.000 0.320 303 S C -0.185 174.470 174.600 0.092 0.000 1.071 303 S CA -0.516 57.703 58.200 0.031 0.000 1.113 303 S CB 0.675 63.922 63.200 0.079 0.000 0.972 303 S HN 0.537 nan 8.310 nan 0.000 0.465 304 L N 4.326 125.570 121.223 0.035 0.000 2.360 304 L HA 0.471 4.812 4.340 0.001 0.000 0.276 304 L C 0.141 177.169 176.870 0.263 0.000 1.121 304 L CA -0.480 54.392 54.840 0.053 0.000 0.845 304 L CB 0.234 42.084 42.059 -0.348 0.000 1.143 304 L HN 0.430 nan 8.230 nan 0.000 0.452 305 V N 1.667 121.815 119.914 0.390 0.000 2.925 305 V HA 0.594 4.714 4.120 0.001 0.000 0.311 305 V C -0.420 175.829 176.094 0.258 0.000 1.104 305 V CA -0.787 61.721 62.300 0.346 0.000 0.954 305 V CB 2.179 34.146 31.823 0.240 0.000 1.022 305 V HN 0.329 nan 8.190 nan 0.000 0.427 306 V N 4.245 124.222 119.914 0.106 0.000 2.350 306 V HA 0.374 4.494 4.120 0.001 0.000 0.276 306 V C 0.995 177.077 176.094 -0.020 0.000 1.028 306 V CA 0.412 62.654 62.300 -0.096 0.000 0.860 306 V CB 1.266 32.948 31.823 -0.234 0.000 0.990 306 V HN 1.144 nan 8.190 nan 0.000 0.453 307 V N 1.821 121.733 119.914 -0.003 0.000 3.643 307 V HA 0.501 4.621 4.120 0.001 0.000 0.280 307 V C 0.383 176.496 176.094 0.031 0.000 1.351 307 V CA 0.448 62.772 62.300 0.040 0.000 1.073 307 V CB -0.149 31.733 31.823 0.099 0.000 0.863 307 V HN 0.741 nan 8.190 nan 0.000 0.436 308 K N 0.091 120.477 120.400 -0.024 0.000 2.578 308 K HA 0.687 5.007 4.320 0.001 0.000 0.269 308 K C -2.122 174.424 176.600 -0.091 0.000 0.941 308 K CA -0.716 55.554 56.287 -0.029 0.000 0.847 308 K CB 2.779 35.288 32.500 0.016 0.000 1.397 308 K HN 0.251 nan 8.250 nan 0.000 0.422 309 I N 3.942 124.477 120.570 -0.058 0.000 2.619 309 I HA 0.413 4.583 4.170 0.001 0.000 0.292 309 I C -1.088 175.015 176.117 -0.023 0.000 1.100 309 I CA -0.865 60.399 61.300 -0.060 0.000 1.043 309 I CB 2.017 39.981 38.000 -0.061 0.000 1.239 309 I HN 0.365 nan 8.210 nan 0.000 0.420 310 L N 6.196 127.411 121.223 -0.012 0.000 2.385 310 L HA 0.628 4.969 4.340 0.001 0.000 0.273 310 L C -1.082 175.784 176.870 -0.007 0.000 0.990 310 L CA -0.935 53.912 54.840 0.013 0.000 0.821 310 L CB 2.337 44.425 42.059 0.048 0.000 1.279 310 L HN 0.236 nan 8.230 nan 0.000 0.412 311 V N 4.455 124.358 119.914 -0.019 0.000 2.417 311 V HA 0.385 4.505 4.120 0.001 0.000 0.291 311 V C 0.143 176.156 176.094 -0.136 0.000 1.024 311 V CA -0.409 61.817 62.300 -0.123 0.000 0.861 311 V CB 2.001 33.695 31.823 -0.215 0.000 0.985 311 V HN 0.509 nan 8.190 nan 0.000 0.436 312 I N 4.759 125.231 120.570 -0.163 0.000 2.243 312 I HA 0.233 4.403 4.170 0.001 0.000 0.297 312 I C 1.055 177.087 176.117 -0.142 0.000 1.161 312 I CA -0.032 61.207 61.300 -0.101 0.000 1.298 312 I CB -0.046 37.878 38.000 -0.127 0.000 1.475 312 I HN 0.685 nan 8.210 nan 0.000 0.561 313 H N 1.730 120.810 119.070 0.017 0.000 2.428 313 H HA -0.011 4.546 4.556 0.001 0.000 0.296 313 H C 0.742 176.079 175.328 0.016 0.000 1.062 313 H CA 1.001 57.060 56.048 0.018 0.000 1.350 313 H CB 0.198 29.974 29.762 0.023 0.000 1.403 313 H HN 0.450 nan 8.280 nan 0.000 0.533 314 D N 0.501 120.981 120.400 0.134 0.000 2.473 314 D HA -0.023 4.617 4.640 0.001 0.000 0.226 314 D C 0.728 177.058 176.300 0.050 0.000 1.089 314 D CA -0.063 53.990 54.000 0.088 0.000 0.883 314 D CB 0.788 41.647 40.800 0.098 0.000 1.029 314 D HN 0.409 nan 8.370 nan 0.000 0.517 315 E N 2.667 122.880 120.200 0.022 0.000 2.187 315 E HA -0.276 4.075 4.350 0.001 0.000 0.199 315 E C 1.421 178.024 176.600 0.005 0.000 1.004 315 E CA 1.331 57.725 56.400 -0.009 0.000 0.813 315 E CB 0.299 29.992 29.700 -0.012 0.000 0.736 315 E HN 0.556 nan 8.360 nan 0.000 0.468 316 Q N 0.329 120.151 119.800 0.037 0.000 2.079 316 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 316 Q C 1.271 177.332 176.000 0.101 0.000 0.974 316 Q CA 1.634 57.472 55.803 0.058 0.000 0.840 316 Q CB 0.010 28.784 28.738 0.060 0.000 0.898 316 Q HN 0.294 nan 8.270 nan 0.000 0.430 317 K N -0.454 120.023 120.400 0.127 0.000 2.708 317 K HA 0.272 4.592 4.320 0.001 0.000 0.219 317 K C 0.256 177.037 176.600 0.302 0.000 1.068 317 K CA 0.044 56.467 56.287 0.226 0.000 1.212 317 K CB 0.528 33.153 32.500 0.209 0.000 0.978 317 K HN 0.002 nan 8.250 nan 0.000 0.475 318 G N 1.769 110.629 108.800 0.099 0.000 3.140 318 G HA2 0.491 4.452 3.960 0.001 0.000 0.271 318 G HA3 0.491 4.452 3.960 0.001 0.000 0.271 318 G C -3.011 171.533 174.900 -0.593 0.000 1.370 318 G CA -1.488 43.437 45.100 -0.292 0.000 1.014 318 G HN 0.010 nan 8.290 nan 0.000 0.541 319 P HA 0.239 nan 4.420 nan 0.000 0.279 319 P C -0.723 176.432 177.300 -0.243 0.000 1.252 319 P CA -0.397 62.342 63.100 -0.602 0.000 0.811 319 P CB 1.623 33.009 31.700 -0.524 0.000 1.035 320 E N 1.098 121.244 120.200 -0.090 0.000 2.166 320 E HA 0.248 4.598 4.350 0.001 0.000 0.279 320 E C -0.868 175.703 176.600 -0.049 0.000 1.095 320 E CA -0.394 55.979 56.400 -0.046 0.000 0.888 320 E CB 0.241 29.943 29.700 0.003 0.000 1.041 320 E HN 0.133 nan 8.360 nan 0.000 0.414 321 V N 4.529 124.402 119.914 -0.068 0.000 2.483 321 V HA 0.436 4.556 4.120 0.001 0.000 0.295 321 V C 0.328 176.394 176.094 -0.046 0.000 1.035 321 V CA -0.472 61.787 62.300 -0.068 0.000 0.896 321 V CB 1.662 33.423 31.823 -0.103 0.000 0.986 321 V HN 0.870 nan 8.190 nan 0.000 0.447 322 T N -0.455 114.077 114.554 -0.036 0.000 2.778 322 T HA 0.317 4.667 4.350 0.001 0.000 0.293 322 T C 1.059 175.743 174.700 -0.026 0.000 1.144 322 T CA 0.090 62.174 62.100 -0.026 0.000 1.010 322 T CB 1.455 70.314 68.868 -0.014 0.000 1.325 322 T HN 0.625 nan 8.240 nan 0.000 0.515 323 S N -0.056 115.632 115.700 -0.020 0.000 2.419 323 S HA -0.104 4.367 4.470 0.001 0.000 0.233 323 S C 0.824 175.416 174.600 -0.013 0.000 1.016 323 S CA 0.547 58.735 58.200 -0.019 0.000 0.974 323 S CB -0.895 62.297 63.200 -0.014 0.000 0.786 323 S HN 0.819 nan 8.310 nan 0.000 0.492 324 N N 1.177 119.871 118.700 -0.009 0.000 2.416 324 N HA 0.231 4.972 4.740 0.001 0.000 0.265 324 N C 1.135 176.644 175.510 -0.003 0.000 1.195 324 N CA 0.378 53.426 53.050 -0.003 0.000 0.943 324 N CB 0.858 39.346 38.487 0.001 0.000 1.115 324 N HN 0.356 nan 8.380 nan 0.000 0.481 325 A N 4.553 127.372 122.820 -0.001 0.000 1.902 325 A HA -0.116 4.204 4.320 0.001 0.000 0.217 325 A C 2.163 179.752 177.584 0.009 0.000 1.181 325 A CA 1.701 53.738 52.037 -0.000 0.000 0.623 325 A CB -0.768 18.235 19.000 0.005 0.000 0.818 325 A HN 0.812 nan 8.150 nan 0.000 0.443 326 A N -0.328 122.500 122.820 0.012 0.000 1.851 326 A HA -0.083 4.237 4.320 0.001 0.000 0.216 326 A C 2.170 179.768 177.584 0.023 0.000 1.195 326 A CA 1.828 53.875 52.037 0.017 0.000 0.622 326 A CB -0.779 18.228 19.000 0.012 0.000 0.831 326 A HN 0.822 nan 8.150 nan 0.000 0.444 327 L N -0.500 120.734 121.223 0.019 0.000 2.131 327 L HA -0.086 4.254 4.340 0.001 0.000 0.210 327 L C 2.388 179.279 176.870 0.036 0.000 1.092 327 L CA 2.665 57.520 54.840 0.025 0.000 0.759 327 L CB -0.871 41.199 42.059 0.018 0.000 0.903 327 L HN 0.361 nan 8.230 nan 0.000 0.435 328 T N -0.213 114.356 114.554 0.026 0.000 2.746 328 T HA -0.176 4.174 4.350 0.001 0.000 0.267 328 T C 1.751 176.498 174.700 0.078 0.000 1.039 328 T CA 1.728 63.844 62.100 0.027 0.000 1.142 328 T CB -0.346 68.514 68.868 -0.013 0.000 0.866 328 T HN 0.360 nan 8.240 nan 0.000 0.444 329 L N 1.459 122.728 121.223 0.076 0.000 1.976 329 L HA 0.006 4.346 4.340 0.001 0.000 0.209 329 L C 2.477 179.431 176.870 0.140 0.000 1.071 329 L CA 1.894 56.812 54.840 0.130 0.000 0.746 329 L CB -0.676 41.431 42.059 0.081 0.000 0.890 329 L HN 0.053 nan 8.230 nan 0.000 0.432 330 R N -0.584 119.966 120.500 0.082 0.000 2.113 330 R HA -0.240 4.101 4.340 0.001 0.000 0.244 330 R C 2.070 178.419 176.300 0.081 0.000 1.142 330 R CA 2.197 58.335 56.100 0.062 0.000 0.953 330 R CB -0.321 30.004 30.300 0.042 0.000 0.860 330 R HN 0.503 nan 8.270 nan 0.000 0.438 331 N N -0.242 118.519 118.700 0.102 0.000 2.142 331 N HA -0.156 4.584 4.740 0.001 0.000 0.186 331 N C 1.380 177.013 175.510 0.205 0.000 1.023 331 N CA 1.331 54.456 53.050 0.125 0.000 0.852 331 N CB -0.419 38.125 38.487 0.095 0.000 0.998 331 N HN 0.255 nan 8.380 nan 0.000 0.424 332 F N 0.465 120.456 119.950 0.068 0.000 2.102 332 F HA -0.208 4.320 4.527 0.000 0.000 0.298 332 F C 2.446 178.373 175.800 0.211 0.000 1.105 332 F CA 0.972 59.038 58.000 0.110 0.000 1.239 332 F CB -0.396 38.611 39.000 0.013 0.000 0.991 332 F HN 0.057 nan 8.300 nan 0.000 0.474 333 c N 1.409 119.931 118.600 -0.129 0.000 2.425 333 c HA -0.163 4.407 4.570 0.001 0.000 0.277 333 c C 2.624 176.649 174.090 -0.109 0.000 1.280 333 c CA 1.583 57.775 56.329 -0.229 0.000 1.744 333 c CB -1.646 40.819 42.510 -0.075 0.000 1.989 333 c HN 0.573 nan 8.230 nan 0.000 0.491 334 N N -0.445 118.255 118.700 0.001 0.000 2.106 334 N HA -0.148 4.592 4.740 0.001 0.000 0.188 334 N C 1.333 176.876 175.510 0.056 0.000 1.029 334 N CA 1.574 54.640 53.050 0.026 0.000 0.848 334 N CB -0.751 37.772 38.487 0.061 0.000 1.007 334 N HN 0.835 nan 8.380 nan 0.000 0.423 335 W N 2.517 123.785 121.300 -0.053 0.000 2.335 335 W HA -0.259 4.401 4.660 -0.000 0.000 0.311 335 W C 2.344 178.858 176.519 -0.009 0.000 1.213 335 W CA 2.412 59.757 57.345 0.000 0.000 1.274 335 W CB -0.282 29.235 29.460 0.095 0.000 1.148 335 W HN 0.219 nan 8.180 nan 0.000 0.498 336 Q N 0.648 120.473 119.800 0.041 0.000 2.170 336 Q HA -0.179 4.162 4.340 0.001 0.000 0.203 336 Q C 1.779 177.679 176.000 -0.167 0.000 0.976 336 Q CA 2.091 57.826 55.803 -0.113 0.000 0.858 336 Q CB -0.866 27.722 28.738 -0.251 0.000 0.907 336 Q HN 0.270 nan 8.270 nan 0.000 0.433 337 K N 0.956 121.251 120.400 -0.175 0.000 2.077 337 K HA -0.311 4.009 4.320 0.001 0.000 0.213 337 K C 2.233 178.697 176.600 -0.227 0.000 1.051 337 K CA 2.168 58.357 56.287 -0.164 0.000 0.929 337 K CB -0.393 32.023 32.500 -0.140 0.000 0.715 337 K HN 0.734 nan 8.250 nan 0.000 0.451 338 Q N 0.011 119.586 119.800 -0.375 0.000 2.364 338 Q HA -0.136 4.205 4.340 0.001 0.000 0.207 338 Q C 1.108 176.791 176.000 -0.528 0.000 0.970 338 Q CA 1.230 56.750 55.803 -0.471 0.000 0.888 338 Q CB -0.039 28.322 28.738 -0.628 0.000 0.951 338 Q HN 0.520 nan 8.270 nan 0.000 0.469 339 H N -0.202 118.725 119.070 -0.238 0.000 2.553 339 H HA 0.199 4.755 4.556 0.001 0.000 0.265 339 H C -0.089 175.228 175.328 -0.017 0.000 0.964 339 H CA -0.058 55.917 56.048 -0.121 0.000 1.156 339 H CB 0.349 30.020 29.762 -0.152 0.000 1.411 339 H HN 0.187 nan 8.280 nan 0.000 0.558 340 N N 3.076 121.728 118.700 -0.080 0.000 2.462 340 N HA 0.108 4.848 4.740 0.001 0.000 0.242 340 N C -2.500 172.883 175.510 -0.211 0.000 1.010 340 N CA -1.834 50.963 53.050 -0.421 0.000 0.939 340 N CB 1.123 39.150 38.487 -0.766 0.000 1.127 340 N HN 0.044 nan 8.380 nan 0.000 0.509 341 P HA 0.126 nan 4.420 nan 0.000 0.269 341 P C -1.924 175.446 177.300 0.118 0.000 1.209 341 P CA -0.952 62.152 63.100 0.006 0.000 0.776 341 P CB 0.579 32.296 31.700 0.028 0.000 0.876 342 P HA -0.141 nan 4.420 nan 0.000 0.216 342 P C 0.665 177.902 177.300 -0.104 0.000 1.153 342 P CA 1.601 64.697 63.100 -0.008 0.000 0.858 342 P CB 0.026 31.701 31.700 -0.041 0.000 0.789 343 S N -1.027 114.565 115.700 -0.181 0.000 2.501 343 S HA 0.273 4.743 4.470 0.001 0.000 0.301 343 S C 0.591 174.868 174.600 -0.539 0.000 1.096 343 S CA -0.653 57.349 58.200 -0.330 0.000 1.063 343 S CB 1.485 64.579 63.200 -0.177 0.000 1.042 343 S HN -0.224 nan 8.310 nan 0.000 0.494 344 D N 1.819 121.812 120.400 -0.679 0.000 2.371 344 D HA 0.056 4.697 4.640 0.001 0.000 0.234 344 D C 2.048 178.240 176.300 -0.180 0.000 1.049 344 D CA 0.507 54.207 54.000 -0.499 0.000 0.907 344 D CB -0.065 40.549 40.800 -0.310 0.000 0.891 344 D HN 0.733 nan 8.370 nan 0.000 0.531 345 R N 0.483 120.888 120.500 -0.157 0.000 2.189 345 R HA -0.043 4.297 4.340 0.001 0.000 0.218 345 R C 1.025 177.296 176.300 -0.048 0.000 1.074 345 R CA 0.748 56.798 56.100 -0.082 0.000 0.991 345 R CB -0.730 29.526 30.300 -0.074 0.000 0.883 345 R HN 0.159 nan 8.270 nan 0.000 0.457 346 D N -0.380 119.995 120.400 -0.042 0.000 2.351 346 D HA 0.373 5.013 4.640 0.001 0.000 0.251 346 D C 1.245 177.570 176.300 0.042 0.000 1.137 346 D CA 0.482 54.486 54.000 0.006 0.000 0.879 346 D CB 1.686 42.499 40.800 0.022 0.000 1.181 346 D HN 0.172 nan 8.370 nan 0.000 0.448 347 A N 4.471 127.311 122.820 0.033 0.000 1.978 347 A HA -0.181 4.140 4.320 0.001 0.000 0.220 347 A C 1.627 179.253 177.584 0.070 0.000 1.170 347 A CA 1.337 53.398 52.037 0.040 0.000 0.636 347 A CB -0.177 18.839 19.000 0.027 0.000 0.810 347 A HN 0.743 nan 8.150 nan 0.000 0.448 348 E N -1.393 118.857 120.200 0.083 0.000 2.474 348 E HA 0.030 4.380 4.350 0.001 0.000 0.195 348 E C -0.076 176.605 176.600 0.135 0.000 1.039 348 E CA -0.294 56.175 56.400 0.116 0.000 0.881 348 E CB -0.045 29.717 29.700 0.103 0.000 0.970 348 E HN 0.825 nan 8.360 nan 0.000 0.486 349 H N 0.753 119.813 119.070 -0.018 0.000 2.928 349 H HA 0.007 4.563 4.556 0.000 0.000 0.338 349 H C -0.716 174.571 175.328 -0.069 0.000 1.047 349 H CA 0.093 56.047 56.048 -0.155 0.000 1.435 349 H CB 0.149 29.824 29.762 -0.145 0.000 1.428 349 H HN -0.062 nan 8.280 nan 0.000 0.590 350 Y N 1.407 121.508 120.300 -0.332 0.000 2.562 350 Y HA 0.342 4.892 4.550 0.000 0.000 0.343 350 Y C 0.063 175.873 175.900 -0.150 0.000 1.025 350 Y CA -1.267 56.755 58.100 -0.130 0.000 1.082 350 Y CB 1.144 39.548 38.460 -0.094 0.000 1.264 350 Y HN 0.503 nan 8.280 nan 0.000 0.478 351 D N -0.028 120.476 120.400 0.174 0.000 2.366 351 D HA 0.086 4.726 4.640 0.001 0.000 0.205 351 D C -0.007 176.363 176.300 0.116 0.000 1.022 351 D CA 0.853 54.927 54.000 0.124 0.000 0.868 351 D CB 0.944 41.822 40.800 0.130 0.000 0.953 351 D HN 0.583 nan 8.370 nan 0.000 0.514 352 T N -0.531 114.134 114.554 0.185 0.000 2.853 352 T HA 0.610 4.960 4.350 0.001 0.000 0.311 352 T C -1.980 172.784 174.700 0.107 0.000 1.307 352 T CA -0.580 61.593 62.100 0.121 0.000 1.019 352 T CB 2.012 70.897 68.868 0.028 0.000 1.264 352 T HN -0.035 nan 8.240 nan 0.000 0.497 353 A N 2.790 125.651 122.820 0.069 0.000 2.455 353 A HA 0.865 5.185 4.320 0.001 0.000 0.300 353 A C -1.410 176.298 177.584 0.206 0.000 1.040 353 A CA -0.611 51.446 52.037 0.034 0.000 0.697 353 A CB 0.972 19.952 19.000 -0.034 0.000 1.265 353 A HN 0.758 nan 8.150 nan 0.000 0.407 354 I N 2.012 122.664 120.570 0.137 0.000 2.498 354 I HA 0.424 4.594 4.170 0.001 0.000 0.290 354 I C -0.967 174.923 176.117 -0.377 0.000 1.032 354 I CA -0.771 60.481 61.300 -0.080 0.000 1.073 354 I CB 1.936 39.840 38.000 -0.159 0.000 1.251 354 I HN 0.569 nan 8.210 nan 0.000 0.426 355 L N 6.691 127.437 121.223 -0.794 0.000 2.282 355 L HA 0.583 4.923 4.340 0.001 0.000 0.288 355 L C -1.361 175.009 176.870 -0.834 0.000 1.033 355 L CA 0.177 54.412 54.840 -1.009 0.000 0.807 355 L CB 0.750 41.899 42.059 -1.517 0.000 1.209 355 L HN 0.275 nan 8.230 nan 0.000 0.423 356 F N 3.233 123.011 119.950 -0.288 0.000 2.444 356 F HA 0.655 5.183 4.527 0.001 0.000 0.342 356 F C 0.527 176.221 175.800 -0.177 0.000 1.121 356 F CA -0.433 57.461 58.000 -0.176 0.000 0.997 356 F CB 2.051 40.984 39.000 -0.112 0.000 1.130 356 F HN 0.453 nan 8.300 nan 0.000 0.454 357 T N 2.236 116.787 114.554 -0.006 0.000 2.903 357 T HA 0.373 4.723 4.350 0.001 0.000 0.299 357 T C 0.646 175.323 174.700 -0.039 0.000 1.093 357 T CA -0.759 61.311 62.100 -0.049 0.000 1.002 357 T CB 1.315 70.117 68.868 -0.110 0.000 1.127 357 T HN 0.606 nan 8.240 nan 0.000 0.488 358 R N 1.396 121.854 120.500 -0.069 0.000 2.310 358 R HA 0.096 4.437 4.340 0.001 0.000 0.202 358 R C 0.598 176.836 176.300 -0.103 0.000 0.933 358 R CA -0.067 55.961 56.100 -0.120 0.000 1.054 358 R CB -0.326 29.859 30.300 -0.192 0.000 0.985 358 R HN 0.585 nan 8.270 nan 0.000 0.489 359 Q N 2.341 122.094 119.800 -0.079 0.000 2.300 359 Q HA -0.073 4.268 4.340 0.001 0.000 0.280 359 Q C -0.601 175.364 176.000 -0.058 0.000 1.033 359 Q CA 0.260 56.023 55.803 -0.065 0.000 0.903 359 Q CB 0.548 29.249 28.738 -0.062 0.000 1.195 359 Q HN -0.107 nan 8.270 nan 0.000 0.386 360 D N 4.344 124.714 120.400 -0.050 0.000 2.346 360 D HA 0.120 4.761 4.640 0.001 0.000 0.260 360 D C -0.730 175.552 176.300 -0.030 0.000 1.252 360 D CA 0.057 54.034 54.000 -0.039 0.000 0.895 360 D CB 0.215 40.995 40.800 -0.033 0.000 1.097 360 D HN 0.577 nan 8.370 nan 0.000 0.489 361 L N 2.862 124.070 121.223 -0.026 0.000 2.421 361 L HA 0.452 4.792 4.340 0.001 0.000 0.263 361 L C -0.059 176.805 176.870 -0.010 0.000 1.122 361 L CA -0.867 53.961 54.840 -0.020 0.000 0.804 361 L CB 1.357 43.404 42.059 -0.021 0.000 1.150 361 L HN 0.417 nan 8.230 nan 0.000 0.457 362 c N 0.729 119.326 118.600 -0.005 0.000 2.626 362 c HA 0.674 5.244 4.570 0.001 0.000 0.310 362 c C 0.860 174.953 174.090 0.006 0.000 1.191 362 c CA -0.901 55.428 56.329 0.000 0.000 1.517 362 c CB 0.866 43.375 42.510 -0.001 0.000 2.102 362 c HN 0.971 nan 8.230 nan 0.000 0.479 363 G N 1.373 110.179 108.800 0.010 0.000 2.546 363 G HA2 0.391 4.351 3.960 0.001 0.000 0.239 363 G HA3 0.391 4.351 3.960 0.001 0.000 0.239 363 G C 1.254 176.160 174.900 0.011 0.000 1.476 363 G CA 0.657 45.766 45.100 0.014 0.000 1.064 363 G HN 0.958 nan 8.290 nan 0.000 0.561 364 S N -1.086 114.621 115.700 0.013 0.000 2.344 364 S HA -0.189 4.281 4.470 0.001 0.000 0.217 364 S C 2.219 176.824 174.600 0.008 0.000 1.033 364 S CA 2.215 60.421 58.200 0.010 0.000 1.017 364 S CB -0.546 62.660 63.200 0.011 0.000 0.941 364 S HN 0.526 nan 8.310 nan 0.000 0.430 365 Q N 1.166 120.970 119.800 0.008 0.000 2.134 365 Q HA 0.262 4.602 4.340 0.001 0.000 0.195 365 Q C 1.254 177.257 176.000 0.005 0.000 0.958 365 Q CA 1.104 56.910 55.803 0.006 0.000 0.840 365 Q CB -0.554 28.187 28.738 0.006 0.000 0.918 365 Q HN 0.603 nan 8.270 nan 0.000 0.467 366 T N -1.588 112.970 114.554 0.006 0.000 2.813 366 T HA 0.102 4.452 4.350 0.001 0.000 0.297 366 T C 0.123 174.825 174.700 0.005 0.000 1.036 366 T CA 0.090 62.193 62.100 0.005 0.000 1.044 366 T CB 0.828 69.700 68.868 0.006 0.000 0.993 366 T HN 0.406 nan 8.240 nan 0.000 0.535 367 c N 2.767 121.369 118.600 0.003 0.000 3.226 367 c HA 0.391 4.962 4.570 0.001 0.000 0.258 367 c C 0.941 175.032 174.090 0.001 0.000 1.688 367 c CA -0.570 55.760 56.329 0.001 0.000 1.774 367 c CB -1.195 41.314 42.510 -0.001 0.000 3.167 367 c HN 0.879 nan 8.230 nan 0.000 0.509 368 D N 0.874 121.277 120.400 0.004 0.000 2.340 368 D HA 0.039 4.680 4.640 0.001 0.000 0.220 368 D C 0.870 177.176 176.300 0.011 0.000 1.039 368 D CA 0.527 54.532 54.000 0.008 0.000 0.866 368 D CB -0.075 40.730 40.800 0.008 0.000 0.913 368 D HN 0.427 nan 8.370 nan 0.000 0.523 369 T N 1.159 115.718 114.554 0.008 0.000 2.902 369 T HA 0.092 4.443 4.350 0.001 0.000 0.301 369 T C 1.675 176.380 174.700 0.008 0.000 1.012 369 T CA 0.104 62.211 62.100 0.011 0.000 1.151 369 T CB 1.137 70.014 68.868 0.015 0.000 0.946 369 T HN 0.028 nan 8.240 nan 0.000 0.542 370 L N 1.852 123.079 121.223 0.006 0.000 2.463 370 L HA 0.386 4.726 4.340 0.001 0.000 0.219 370 L C 1.348 178.221 176.870 0.004 0.000 1.088 370 L CA 0.005 54.846 54.840 0.000 0.000 0.849 370 L CB 0.029 42.077 42.059 -0.018 0.000 1.012 370 L HN 0.818 nan 8.230 nan 0.000 0.468 371 G N -0.441 108.374 108.800 0.026 0.000 2.523 371 G HA2 0.531 4.492 3.960 0.001 0.000 0.291 371 G HA3 0.531 4.492 3.960 0.001 0.000 0.291 371 G C -1.847 173.105 174.900 0.087 0.000 1.450 371 G CA -0.436 44.688 45.100 0.040 0.000 0.790 371 G HN -0.168 nan 8.290 nan 0.000 0.496 372 M N -0.068 119.579 119.600 0.077 0.000 2.520 372 M HA 0.751 5.232 4.480 0.001 0.000 0.280 372 M C -1.537 174.818 176.300 0.092 0.000 1.232 372 M CA -0.496 54.861 55.300 0.094 0.000 0.892 372 M CB 2.343 34.973 32.600 0.050 0.000 1.728 372 M HN 1.882 nan 8.290 nan 0.000 0.475 373 A N 2.276 125.149 122.820 0.089 0.000 2.573 373 A HA 0.524 4.845 4.320 0.001 0.000 0.299 373 A C -1.937 175.648 177.584 0.002 0.000 1.060 373 A CA -0.899 51.182 52.037 0.074 0.000 0.736 373 A CB 1.123 20.204 19.000 0.135 0.000 1.280 373 A HN 0.770 nan 8.150 nan 0.000 0.401 374 D N 0.648 121.039 120.400 -0.015 0.000 2.360 374 D HA 0.376 5.017 4.640 0.001 0.000 0.242 374 D C 0.079 176.334 176.300 -0.075 0.000 1.184 374 D CA 0.132 54.094 54.000 -0.062 0.000 0.930 374 D CB 1.384 42.159 40.800 -0.042 0.000 1.161 374 D HN 0.249 nan 8.370 nan 0.000 0.447 375 V N 0.334 120.176 119.914 -0.119 0.000 2.406 375 V HA 0.457 4.577 4.120 0.001 0.000 0.272 375 V C 1.009 177.005 176.094 -0.162 0.000 1.043 375 V CA -0.156 62.063 62.300 -0.134 0.000 0.915 375 V CB 0.600 32.324 31.823 -0.165 0.000 0.988 375 V HN 0.877 nan 8.190 nan 0.000 0.466 376 G N 3.938 112.588 108.800 -0.251 0.000 2.341 376 G HA2 -0.198 3.762 3.960 0.001 0.000 0.278 376 G HA3 -0.198 3.762 3.960 0.001 0.000 0.278 376 G C 0.381 175.251 174.900 -0.049 0.000 1.111 376 G CA 0.355 45.182 45.100 -0.456 0.000 0.982 376 G HN 1.234 nan 8.290 nan 0.000 0.502 377 T N -3.968 110.575 114.554 -0.019 0.000 3.043 377 T HA 0.350 4.700 4.350 0.001 0.000 0.272 377 T C 2.004 176.729 174.700 0.042 0.000 0.990 377 T CA 1.100 63.219 62.100 0.033 0.000 0.897 377 T CB 0.935 69.793 68.868 -0.017 0.000 1.111 377 T HN 0.839 nan 8.240 nan 0.000 0.529 378 V N 1.156 121.096 119.914 0.044 0.000 2.380 378 V HA -0.126 3.995 4.120 0.001 0.000 0.251 378 V C 1.926 178.020 176.094 0.001 0.000 1.063 378 V CA 1.760 64.013 62.300 -0.078 0.000 1.055 378 V CB -0.559 31.065 31.823 -0.331 0.000 0.657 378 V HN 0.798 nan 8.190 nan 0.000 0.455 379 c N 0.365 118.999 118.600 0.057 0.000 2.668 379 c HA 0.299 4.870 4.570 0.001 0.000 0.301 379 c C 0.534 174.650 174.090 0.043 0.000 1.351 379 c CA -0.732 55.626 56.329 0.049 0.000 1.757 379 c CB -1.198 41.339 42.510 0.045 0.000 2.179 379 c HN 0.560 nan 8.230 nan 0.000 0.586 380 D N 1.741 122.163 120.400 0.037 0.000 2.467 380 D HA 0.192 4.832 4.640 0.001 0.000 0.220 380 D C -1.387 174.919 176.300 0.009 0.000 1.103 380 D CA -1.896 52.118 54.000 0.022 0.000 0.886 380 D CB 1.348 42.160 40.800 0.020 0.000 1.025 380 D HN 0.126 nan 8.370 nan 0.000 0.514 381 P HA -0.096 nan 4.420 nan 0.000 0.228 381 P C 0.847 178.125 177.300 -0.036 0.000 1.151 381 P CA 0.600 63.688 63.100 -0.021 0.000 0.770 381 P CB 0.181 31.863 31.700 -0.030 0.000 0.786 382 S N -1.034 114.649 115.700 -0.029 0.000 2.527 382 S HA 0.138 4.609 4.470 0.001 0.000 0.222 382 S C 1.749 176.330 174.600 -0.032 0.000 0.985 382 S CA 0.123 58.301 58.200 -0.036 0.000 0.921 382 S CB -0.245 62.937 63.200 -0.030 0.000 0.772 382 S HN 0.172 nan 8.310 nan 0.000 0.529 383 R N 0.364 120.852 120.500 -0.020 0.000 2.521 383 R HA 0.294 4.634 4.340 0.001 0.000 0.289 383 R C 0.153 176.447 176.300 -0.011 0.000 0.936 383 R CA 0.047 56.138 56.100 -0.015 0.000 1.089 383 R CB 0.439 30.733 30.300 -0.009 0.000 1.348 383 R HN 0.229 nan 8.270 nan 0.000 0.536 384 S N 1.242 116.937 115.700 -0.007 0.000 3.900 384 S HA 0.205 4.676 4.470 0.001 0.000 0.248 384 S C -0.570 174.039 174.600 0.015 0.000 1.310 384 S CA -0.184 58.014 58.200 -0.004 0.000 0.915 384 S CB -0.545 62.656 63.200 0.002 0.000 1.588 384 S HN 0.234 nan 8.310 nan 0.000 0.472 385 c N 2.417 121.033 118.600 0.026 0.000 2.888 385 c HA 0.874 5.444 4.570 0.001 0.000 0.308 385 c C -0.160 173.996 174.090 0.111 0.000 1.213 385 c CA -0.918 55.461 56.329 0.084 0.000 1.461 385 c CB 1.571 44.109 42.510 0.046 0.000 1.934 385 c HN 0.790 nan 8.230 nan 0.000 0.474 386 S N 0.166 115.962 115.700 0.160 0.000 2.638 386 S HA 0.901 5.371 4.470 0.001 0.000 0.274 386 S C -1.085 173.518 174.600 0.006 0.000 1.157 386 S CA -0.694 57.557 58.200 0.084 0.000 0.826 386 S CB 1.320 64.549 63.200 0.048 0.000 1.139 386 S HN 1.806 nan 8.310 nan 0.000 0.474 387 V N -0.923 118.950 119.914 -0.069 0.000 2.638 387 V HA 0.766 4.886 4.120 0.001 0.000 0.306 387 V C -1.342 174.635 176.094 -0.194 0.000 1.052 387 V CA -0.830 61.347 62.300 -0.206 0.000 0.885 387 V CB 1.279 33.018 31.823 -0.139 0.000 0.999 387 V HN 0.882 nan 8.190 nan 0.000 0.424 388 I N 2.903 123.279 120.570 -0.323 0.000 2.433 388 I HA 0.524 4.694 4.170 0.001 0.000 0.292 388 I C 0.197 176.257 176.117 -0.094 0.000 1.001 388 I CA -0.464 60.717 61.300 -0.198 0.000 1.119 388 I CB 1.753 39.584 38.000 -0.281 0.000 1.289 388 I HN 0.947 nan 8.210 nan 0.000 0.438 389 E N 4.180 124.363 120.200 -0.029 0.000 2.223 389 E HA 0.032 4.382 4.350 0.001 0.000 0.282 389 E C -0.735 175.887 176.600 0.037 0.000 1.046 389 E CA -0.407 55.987 56.400 -0.010 0.000 0.857 389 E CB 0.808 30.497 29.700 -0.018 0.000 1.055 389 E HN 0.476 nan 8.360 nan 0.000 0.409 390 D N 4.327 124.757 120.400 0.051 0.000 2.402 390 D HA -0.021 4.619 4.640 0.001 0.000 0.235 390 D C -0.322 175.969 176.300 -0.014 0.000 1.226 390 D CA -0.291 53.753 54.000 0.072 0.000 0.918 390 D CB 0.436 41.299 40.800 0.105 0.000 1.043 390 D HN 0.386 nan 8.370 nan 0.000 0.506 391 D N 2.780 123.187 120.400 0.011 0.000 2.463 391 D HA 0.332 4.973 4.640 0.001 0.000 0.224 391 D C 0.904 177.242 176.300 0.063 0.000 1.174 391 D CA -0.325 53.672 54.000 -0.005 0.000 0.829 391 D CB -0.049 40.774 40.800 0.039 0.000 0.993 391 D HN 0.492 nan 8.370 nan 0.000 0.497 392 G N 0.225 109.091 108.800 0.109 0.000 2.466 392 G HA2 -0.202 3.758 3.960 0.001 0.000 0.316 392 G HA3 -0.202 3.758 3.960 0.001 0.000 0.316 392 G C 0.356 175.316 174.900 0.099 0.000 1.270 392 G CA -0.364 44.864 45.100 0.213 0.000 0.982 392 G HN 0.184 nan 8.290 nan 0.000 0.506 393 L N 0.250 121.543 121.223 0.116 0.000 2.450 393 L HA -0.070 4.271 4.340 0.001 0.000 0.224 393 L C 2.846 179.724 176.870 0.014 0.000 1.149 393 L CA 1.815 56.652 54.840 -0.006 0.000 0.816 393 L CB -0.299 41.820 42.059 0.100 0.000 0.932 393 L HN 0.653 nan 8.230 nan 0.000 0.449 394 Q N 1.052 120.834 119.800 -0.030 0.000 2.226 394 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 394 Q C 2.219 178.181 176.000 -0.064 0.000 0.975 394 Q CA 1.722 57.420 55.803 -0.175 0.000 0.866 394 Q CB -0.185 28.039 28.738 -0.856 0.000 0.915 394 Q HN 0.436 nan 8.270 nan 0.000 0.440 395 A N 0.150 122.942 122.820 -0.045 0.000 2.076 395 A HA -0.093 4.228 4.320 0.001 0.000 0.220 395 A C 2.237 179.849 177.584 0.047 0.000 1.160 395 A CA 1.648 53.697 52.037 0.020 0.000 0.653 395 A CB -1.010 18.027 19.000 0.062 0.000 0.801 395 A HN 0.541 nan 8.150 nan 0.000 0.455 396 A N -1.079 121.723 122.820 -0.029 0.000 1.933 396 A HA 0.012 4.332 4.320 0.001 0.000 0.218 396 A C 1.910 179.404 177.584 -0.151 0.000 1.175 396 A CA 1.467 53.431 52.037 -0.121 0.000 0.628 396 A CB -0.645 18.197 19.000 -0.264 0.000 0.814 396 A HN 0.491 nan 8.150 nan 0.000 0.444 397 F N 0.386 120.298 119.950 -0.063 0.000 2.163 397 F HA -0.087 4.441 4.527 0.001 0.000 0.297 397 F C 2.764 178.560 175.800 -0.006 0.000 1.094 397 F CA 1.725 59.687 58.000 -0.063 0.000 1.290 397 F CB -0.890 38.027 39.000 -0.139 0.000 1.017 397 F HN 0.118 nan 8.300 nan 0.000 0.483 398 T N -0.681 113.962 114.554 0.149 0.000 2.635 398 T HA -0.240 4.110 4.350 0.001 0.000 0.267 398 T C 1.982 176.783 174.700 0.168 0.000 1.040 398 T CA 2.229 64.395 62.100 0.111 0.000 1.156 398 T CB -0.829 68.068 68.868 0.049 0.000 0.863 398 T HN 0.254 nan 8.240 nan 0.000 0.430 399 T N 2.099 116.740 114.554 0.145 0.000 2.653 399 T HA -0.167 4.183 4.350 0.001 0.000 0.268 399 T C 2.341 177.159 174.700 0.195 0.000 1.035 399 T CA 1.462 63.657 62.100 0.158 0.000 1.154 399 T CB -0.667 68.329 68.868 0.213 0.000 0.862 399 T HN 0.492 nan 8.240 nan 0.000 0.441 400 A N 0.514 123.464 122.820 0.217 0.000 1.969 400 A HA -0.101 4.220 4.320 0.001 0.000 0.218 400 A C 1.990 179.848 177.584 0.457 0.000 1.169 400 A CA 2.064 54.350 52.037 0.414 0.000 0.635 400 A CB -0.771 18.418 19.000 0.315 0.000 0.810 400 A HN 0.739 nan 8.150 nan 0.000 0.445 401 H N -0.299 118.888 119.070 0.195 0.000 2.333 401 H HA -0.042 4.514 4.556 0.000 0.000 0.302 401 H C 1.879 177.230 175.328 0.038 0.000 1.075 401 H CA 1.627 57.739 56.048 0.107 0.000 1.348 401 H CB 0.094 29.891 29.762 0.058 0.000 1.393 401 H HN 0.322 nan 8.280 nan 0.000 0.509 402 E N 0.719 121.055 120.200 0.225 0.000 2.110 402 E HA -0.134 4.216 4.350 0.001 0.000 0.193 402 E C 2.378 179.054 176.600 0.126 0.000 0.988 402 E CA 0.738 57.249 56.400 0.185 0.000 0.804 402 E CB -0.292 29.523 29.700 0.192 0.000 0.745 402 E HN 0.555 nan 8.360 nan 0.000 0.458 403 L N 0.197 121.523 121.223 0.173 0.000 2.376 403 L HA -0.007 4.333 4.340 0.001 0.000 0.219 403 L C 2.224 179.281 176.870 0.311 0.000 1.133 403 L CA 0.718 55.664 54.840 0.176 0.000 0.816 403 L CB -0.339 41.792 42.059 0.119 0.000 0.933 403 L HN 0.160 nan 8.230 nan 0.000 0.449 404 G N -1.373 107.586 108.800 0.264 0.000 2.394 404 G HA2 -0.211 3.749 3.960 0.001 0.000 0.215 404 G HA3 -0.211 3.749 3.960 0.001 0.000 0.215 404 G C 1.336 176.247 174.900 0.018 0.000 1.165 404 G CA 0.185 45.381 45.100 0.160 0.000 0.784 404 G HN 0.301 nan 8.290 nan 0.000 0.535 405 H N 0.427 119.474 119.070 -0.039 0.000 2.290 405 H HA -0.053 4.503 4.556 0.000 0.000 0.298 405 H C 2.893 178.145 175.328 -0.127 0.000 1.087 405 H CA 1.242 57.222 56.048 -0.114 0.000 1.291 405 H CB -0.816 28.877 29.762 -0.116 0.000 1.369 405 H HN 0.131 nan 8.280 nan 0.000 0.492 406 V N 0.624 120.558 119.914 0.033 0.000 2.453 406 V HA -0.250 3.871 4.120 0.001 0.000 0.252 406 V C 1.723 177.677 176.094 -0.234 0.000 1.068 406 V CA 1.510 63.746 62.300 -0.107 0.000 1.070 406 V CB -0.721 31.018 31.823 -0.139 0.000 0.664 406 V HN 0.240 nan 8.190 nan 0.000 0.461 407 F N -0.288 119.581 119.950 -0.135 0.000 2.663 407 F HA 0.274 4.801 4.527 0.000 0.000 0.299 407 F C 1.417 176.854 175.800 -0.604 0.000 1.143 407 F CA 0.322 58.177 58.000 -0.241 0.000 1.387 407 F CB -0.317 38.650 39.000 -0.055 0.000 1.019 407 F HN 0.247 nan 8.300 nan 0.000 0.523 408 N N 0.411 118.817 118.700 -0.489 0.000 2.925 408 N HA -0.206 4.535 4.740 0.001 0.000 0.244 408 N C -0.158 175.221 175.510 -0.218 0.000 1.000 408 N CA -0.031 52.692 53.050 -0.545 0.000 0.895 408 N CB -0.846 36.985 38.487 -1.093 0.000 1.119 408 N HN 0.223 nan 8.380 nan 0.000 0.569 409 M N 1.841 121.381 119.600 -0.101 0.000 2.184 409 M HA 0.274 4.754 4.480 0.001 0.000 0.351 409 M C -2.017 174.305 176.300 0.037 0.000 1.395 409 M CA -1.127 54.152 55.300 -0.035 0.000 1.117 409 M CB 0.814 33.389 32.600 -0.042 0.000 1.708 409 M HN 0.005 nan 8.290 nan 0.000 0.468 410 P HA 0.183 nan 4.420 nan 0.000 0.282 410 P C -0.913 176.452 177.300 0.109 0.000 1.287 410 P CA -0.344 62.783 63.100 0.045 0.000 0.792 410 P CB 0.356 32.076 31.700 0.033 0.000 1.163 411 H N -0.778 118.403 119.070 0.185 0.000 2.771 411 H HA 0.027 4.583 4.556 0.000 0.000 0.364 411 H C 1.037 176.432 175.328 0.110 0.000 1.133 411 H CA -0.081 56.066 56.048 0.165 0.000 1.423 411 H CB 0.332 30.202 29.762 0.179 0.000 1.425 411 H HN 0.391 nan 8.280 nan 0.000 0.606 412 D N 1.083 121.630 120.400 0.245 0.000 2.348 412 D HA -0.110 4.530 4.640 0.001 0.000 0.216 412 D C 0.673 177.046 176.300 0.122 0.000 0.970 412 D CA 0.919 55.013 54.000 0.156 0.000 0.889 412 D CB 0.027 40.918 40.800 0.150 0.000 0.912 412 D HN 0.645 nan 8.370 nan 0.000 0.524 413 D N -0.351 120.127 120.400 0.129 0.000 2.424 413 D HA 0.197 4.837 4.640 0.001 0.000 0.220 413 D C 0.212 176.571 176.300 0.099 0.000 1.150 413 D CA -0.361 53.691 54.000 0.086 0.000 0.831 413 D CB -0.164 40.664 40.800 0.047 0.000 0.981 413 D HN -0.088 nan 8.370 nan 0.000 0.500 414 A N 0.748 123.646 122.820 0.129 0.000 2.310 414 A HA 0.294 4.614 4.320 0.001 0.000 0.299 414 A C 1.116 178.742 177.584 0.070 0.000 1.147 414 A CA -0.669 51.431 52.037 0.106 0.000 0.818 414 A CB 0.792 19.862 19.000 0.117 0.000 1.096 414 A HN 0.016 nan 8.150 nan 0.000 0.495 415 K N 0.905 121.336 120.400 0.051 0.000 2.362 415 K HA -0.226 4.094 4.320 0.001 0.000 0.202 415 K C 1.625 178.244 176.600 0.031 0.000 1.045 415 K CA 1.953 58.261 56.287 0.036 0.000 0.936 415 K CB -0.059 32.458 32.500 0.027 0.000 0.747 415 K HN 0.896 nan 8.250 nan 0.000 0.467 416 Q N -0.428 119.395 119.800 0.038 0.000 2.297 416 Q HA -0.049 4.291 4.340 0.001 0.000 0.204 416 Q C 1.654 177.676 176.000 0.037 0.000 0.962 416 Q CA 0.957 56.781 55.803 0.035 0.000 0.879 416 Q CB -0.086 28.676 28.738 0.041 0.000 0.947 416 Q HN 0.235 nan 8.270 nan 0.000 0.462 417 c N 0.549 119.178 118.600 0.048 0.000 2.696 417 c HA 0.385 4.955 4.570 0.001 0.000 0.264 417 c C 2.602 176.710 174.090 0.029 0.000 1.288 417 c CA 0.068 56.425 56.329 0.046 0.000 1.717 417 c CB -0.862 41.690 42.510 0.071 0.000 1.893 417 c HN 0.667 nan 8.230 nan 0.000 0.577 418 A N 1.203 124.038 122.820 0.025 0.000 1.865 418 A HA -0.184 4.136 4.320 0.001 0.000 0.217 418 A C 2.284 179.872 177.584 0.006 0.000 1.191 418 A CA 2.602 54.650 52.037 0.019 0.000 0.623 418 A CB -0.810 18.200 19.000 0.016 0.000 0.826 418 A HN 0.523 nan 8.150 nan 0.000 0.444 419 S N -0.346 115.350 115.700 -0.007 0.000 2.371 419 S HA -0.018 4.452 4.470 0.001 0.000 0.224 419 S C 1.809 176.391 174.600 -0.030 0.000 1.029 419 S CA 1.298 59.486 58.200 -0.020 0.000 0.978 419 S CB -0.432 62.748 63.200 -0.033 0.000 0.833 419 S HN 0.454 nan 8.310 nan 0.000 0.466 420 L N 1.114 122.313 121.223 -0.040 0.000 2.131 420 L HA -0.059 4.281 4.340 0.001 0.000 0.210 420 L C 0.864 177.723 176.870 -0.018 0.000 1.092 420 L CA 0.584 55.396 54.840 -0.047 0.000 0.759 420 L CB -0.393 41.630 42.059 -0.059 0.000 0.903 420 L HN 0.222 nan 8.230 nan 0.000 0.435 426 D N 0.164 120.549 120.400 -0.024 0.000 2.672 426 D HA 0.076 4.716 4.640 0.001 0.000 0.287 426 D C 0.297 176.512 176.300 -0.141 0.000 1.559 426 D CA 0.367 54.329 54.000 -0.064 0.000 0.796 426 D CB 0.975 41.737 40.800 -0.063 0.000 1.181 426 D HN 0.123 nan 8.370 nan 0.000 0.458 427 S N -1.173 114.384 115.700 -0.238 0.000 2.650 427 S HA 0.259 4.729 4.470 0.001 0.000 0.240 427 S C 0.442 174.646 174.600 -0.660 0.000 1.007 427 S CA -0.430 57.517 58.200 -0.421 0.000 0.984 427 S CB 0.279 63.208 63.200 -0.452 0.000 0.910 427 S HN 0.095 nan 8.310 nan 0.000 0.509 428 H N -0.091 118.894 119.070 -0.143 0.000 2.906 428 H HA 0.427 4.984 4.556 0.000 0.000 0.337 428 H C 0.804 176.020 175.328 -0.187 0.000 1.257 428 H CA -0.986 54.950 56.048 -0.187 0.000 1.192 428 H CB 0.753 30.451 29.762 -0.108 0.000 1.912 428 H HN 0.019 nan 8.280 nan 0.000 0.573 429 M N 0.311 119.823 119.600 -0.147 0.000 2.213 429 M HA -0.050 4.430 4.480 0.001 0.000 0.263 429 M C 1.061 177.427 176.300 0.111 0.000 1.062 429 M CA 1.477 56.650 55.300 -0.211 0.000 1.105 429 M CB -0.287 31.824 32.600 -0.815 0.000 1.385 429 M HN 0.400 nan 8.290 nan 0.000 0.417 430 M N -0.504 119.190 119.600 0.157 0.000 2.475 430 M HA 0.270 4.751 4.480 0.001 0.000 0.261 430 M C 0.349 176.831 176.300 0.304 0.000 1.177 430 M CA -0.568 54.869 55.300 0.228 0.000 0.979 430 M CB -1.327 31.353 32.600 0.133 0.000 1.482 430 M HN -0.009 nan 8.290 nan 0.000 0.484 431 A N 1.051 123.976 122.820 0.176 0.000 2.565 431 A HA 0.193 4.514 4.320 0.001 0.000 0.237 431 A C 1.449 179.008 177.584 -0.041 0.000 1.053 431 A CA 0.711 52.780 52.037 0.053 0.000 0.755 431 A CB 0.163 19.148 19.000 -0.025 0.000 0.980 431 A HN 0.624 nan 8.150 nan 0.000 0.506 432 S N 2.416 117.948 115.700 -0.281 0.000 2.428 432 S HA 0.003 4.474 4.470 0.001 0.000 0.230 432 S C 0.718 175.148 174.600 -0.283 0.000 1.014 432 S CA 0.977 58.817 58.200 -0.600 0.000 0.957 432 S CB -0.366 62.447 63.200 -0.646 0.000 0.784 432 S HN 0.650 nan 8.310 nan 0.000 0.499 433 M N 1.544 121.035 119.600 -0.181 0.000 2.294 433 M HA 0.491 4.972 4.480 0.001 0.000 0.335 433 M C -0.924 175.302 176.300 -0.125 0.000 1.079 433 M CA -0.827 54.396 55.300 -0.128 0.000 0.982 433 M CB 1.773 34.317 32.600 -0.092 0.000 1.651 433 M HN 0.084 nan 8.290 nan 0.000 0.437 434 L N 3.494 124.648 121.223 -0.115 0.000 2.490 434 L HA 0.247 4.588 4.340 0.001 0.000 0.274 434 L C -0.139 176.675 176.870 -0.093 0.000 1.201 434 L CA 1.077 55.848 54.840 -0.116 0.000 0.869 434 L CB 0.474 42.484 42.059 -0.083 0.000 1.123 434 L HN 0.981 nan 8.230 nan 0.000 0.484 435 S N 2.247 117.872 115.700 -0.124 0.000 2.727 435 S HA 0.451 4.922 4.470 0.001 0.000 0.278 435 S C -1.179 173.330 174.600 -0.151 0.000 1.186 435 S CA -1.173 56.958 58.200 -0.115 0.000 0.836 435 S CB 0.698 63.829 63.200 -0.115 0.000 1.186 435 S HN 0.530 nan 8.310 nan 0.000 0.499 436 N N 1.366 119.985 118.700 -0.136 0.000 2.406 436 N HA 0.192 4.933 4.740 0.001 0.000 0.265 436 N C -0.823 174.536 175.510 -0.251 0.000 1.203 436 N CA -0.174 52.785 53.050 -0.153 0.000 0.945 436 N CB 0.206 38.636 38.487 -0.095 0.000 1.165 436 N HN 0.539 nan 8.380 nan 0.000 0.485 437 L N 2.414 123.421 121.223 -0.359 0.000 2.410 437 L HA 0.056 4.396 4.340 0.001 0.000 0.273 437 L C 0.376 176.840 176.870 -0.677 0.000 1.152 437 L CA -0.161 54.373 54.840 -0.511 0.000 0.855 437 L CB 0.342 42.062 42.059 -0.565 0.000 1.129 437 L HN 0.372 nan 8.230 nan 0.000 0.463 438 D N 3.122 123.210 120.400 -0.520 0.000 2.338 438 D HA 0.034 4.674 4.640 0.001 0.000 0.255 438 D C 0.844 176.916 176.300 -0.379 0.000 1.237 438 D CA 0.322 54.088 54.000 -0.390 0.000 0.883 438 D CB 0.486 41.110 40.800 -0.292 0.000 1.087 438 D HN 0.532 nan 8.370 nan 0.000 0.485 439 H N 1.859 120.866 119.070 -0.105 0.000 2.535 439 H HA -0.029 4.527 4.556 0.000 0.000 0.273 439 H C 1.822 177.120 175.328 -0.051 0.000 0.983 439 H CA 0.961 56.956 56.048 -0.089 0.000 1.238 439 H CB 0.220 29.960 29.762 -0.037 0.000 1.412 439 H HN 0.464 nan 8.280 nan 0.000 0.562 440 S N 0.751 116.501 115.700 0.085 0.000 2.453 440 S HA -0.104 4.366 4.470 0.001 0.000 0.231 440 S C 0.958 175.626 174.600 0.114 0.000 1.005 440 S CA 0.302 58.580 58.200 0.131 0.000 0.949 440 S CB -0.190 63.070 63.200 0.100 0.000 0.774 440 S HN 0.610 nan 8.310 nan 0.000 0.510 441 Q N -0.921 118.839 119.800 -0.066 0.000 3.068 441 Q HA 0.375 4.715 4.340 0.001 0.000 0.209 441 Q C -2.801 173.090 176.000 -0.181 0.000 0.802 441 Q CA -1.595 54.130 55.803 -0.130 0.000 0.848 441 Q CB 1.109 29.902 28.738 0.093 0.000 1.459 441 Q HN 0.033 nan 8.270 nan 0.000 0.455 442 P HA -0.151 nan 4.420 nan 0.000 0.216 442 P C -0.590 176.449 177.300 -0.436 0.000 1.150 442 P CA 1.177 63.956 63.100 -0.534 0.000 0.837 442 P CB 0.123 31.314 31.700 -0.849 0.000 0.786 443 W N 1.464 122.687 121.300 -0.128 0.000 2.390 443 W HA 0.316 4.976 4.660 0.000 0.000 0.312 443 W C 1.012 177.287 176.519 -0.407 0.000 1.123 443 W CA -0.665 56.563 57.345 -0.195 0.000 1.202 443 W CB 0.507 29.848 29.460 -0.199 0.000 1.251 443 W HN -0.145 nan 8.180 nan 0.000 0.511 444 S N 2.556 118.081 115.700 -0.291 0.000 2.593 444 S HA 0.188 4.658 4.470 0.001 0.000 0.269 444 S C -1.728 172.752 174.600 -0.199 0.000 1.334 444 S CA -0.883 56.959 58.200 -0.596 0.000 1.015 444 S CB 1.159 64.174 63.200 -0.308 0.000 0.912 444 S HN 0.298 nan 8.310 nan 0.000 0.541 445 P HA -0.072 nan 4.420 nan 0.000 0.216 445 P C 1.692 179.000 177.300 0.013 0.000 1.150 445 P CA 0.829 63.904 63.100 -0.043 0.000 0.843 445 P CB -0.245 31.436 31.700 -0.033 0.000 0.787 446 c N -1.040 117.566 118.600 0.010 0.000 2.429 446 c HA -0.113 4.457 4.570 0.001 0.000 0.277 446 c C 2.837 176.979 174.090 0.087 0.000 1.262 446 c CA 1.736 58.104 56.329 0.065 0.000 1.733 446 c CB -1.696 40.848 42.510 0.056 0.000 2.010 446 c HN 0.186 nan 8.230 nan 0.000 0.483 447 S N 0.726 116.455 115.700 0.049 0.000 2.348 447 S HA -0.096 4.375 4.470 0.001 0.000 0.221 447 S C 2.235 176.799 174.600 -0.060 0.000 1.033 447 S CA 1.483 59.698 58.200 0.026 0.000 1.010 447 S CB -0.706 62.569 63.200 0.124 0.000 0.891 447 S HN 0.830 nan 8.310 nan 0.000 0.442 448 A N 0.670 123.457 122.820 -0.054 0.000 1.892 448 A HA -0.204 4.116 4.320 0.001 0.000 0.218 448 A C 1.984 179.537 177.584 -0.053 0.000 1.188 448 A CA 2.015 53.993 52.037 -0.098 0.000 0.631 448 A CB -1.111 17.863 19.000 -0.042 0.000 0.822 448 A HN 0.654 nan 8.150 nan 0.000 0.447 449 Y N -0.495 119.767 120.300 -0.063 0.000 2.181 449 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 449 Y C 2.341 178.228 175.900 -0.021 0.000 1.146 449 Y CA 2.148 60.226 58.100 -0.036 0.000 1.164 449 Y CB -0.180 38.268 38.460 -0.019 0.000 0.982 449 Y HN 0.214 nan 8.280 nan 0.000 0.515 450 M N 0.118 119.664 119.600 -0.090 0.000 2.099 450 M HA -0.194 4.286 4.480 0.001 0.000 0.262 450 M C 2.422 178.628 176.300 -0.158 0.000 1.067 450 M CA 1.495 56.716 55.300 -0.131 0.000 1.124 450 M CB -1.281 31.322 32.600 0.004 0.000 1.353 450 M HN 0.543 nan 8.290 nan 0.000 0.410 451 I N 0.025 120.501 120.570 -0.156 0.000 2.179 451 I HA -0.312 3.858 4.170 0.001 0.000 0.242 451 I C 1.941 177.995 176.117 -0.104 0.000 1.088 451 I CA 1.479 62.698 61.300 -0.134 0.000 1.357 451 I CB -0.114 37.688 38.000 -0.330 0.000 1.051 451 I HN 0.272 nan 8.210 nan 0.000 0.409 452 T N -0.316 114.120 114.554 -0.198 0.000 2.720 452 T HA -0.202 4.148 4.350 0.001 0.000 0.268 452 T C 2.039 176.631 174.700 -0.179 0.000 1.037 452 T CA 1.828 63.818 62.100 -0.184 0.000 1.144 452 T CB -0.324 68.435 68.868 -0.181 0.000 0.864 452 T HN 0.408 nan 8.240 nan 0.000 0.444 453 S N 0.076 115.588 115.700 -0.313 0.000 2.387 453 S HA -0.001 4.470 4.470 0.001 0.000 0.226 453 S C 1.716 176.301 174.600 -0.025 0.000 1.026 453 S CA 0.594 58.628 58.200 -0.277 0.000 0.972 453 S CB -0.586 62.246 63.200 -0.612 0.000 0.814 453 S HN 0.512 nan 8.310 nan 0.000 0.477 454 F N 1.592 121.479 119.950 -0.104 0.000 2.095 454 F HA -0.107 4.420 4.527 0.000 0.000 0.298 454 F C 1.847 177.692 175.800 0.075 0.000 1.104 454 F CA 1.582 59.620 58.000 0.062 0.000 1.232 454 F CB -0.057 38.993 39.000 0.084 0.000 0.987 454 F HN 0.206 nan 8.300 nan 0.000 0.475 455 L N -0.563 120.689 121.223 0.048 0.000 2.131 455 L HA -0.163 4.177 4.340 0.001 0.000 0.206 455 L C 1.928 178.729 176.870 -0.115 0.000 1.087 455 L CA 0.806 55.613 54.840 -0.055 0.000 0.767 455 L CB -0.748 41.296 42.059 -0.026 0.000 0.917 455 L HN 0.031 nan 8.230 nan 0.000 0.441 456 D N 0.388 120.727 120.400 -0.102 0.000 2.104 456 D HA -0.185 4.455 4.640 0.001 0.000 0.194 456 D C 1.758 177.974 176.300 -0.140 0.000 0.994 456 D CA 1.175 55.113 54.000 -0.104 0.000 0.830 456 D CB -0.311 40.438 40.800 -0.085 0.000 0.959 456 D HN 0.251 nan 8.370 nan 0.000 0.452 457 N N -0.328 118.270 118.700 -0.170 0.000 2.571 457 N HA 0.002 4.742 4.740 0.001 0.000 0.189 457 N C 1.111 176.322 175.510 -0.498 0.000 1.154 457 N CA 1.001 53.899 53.050 -0.253 0.000 0.907 457 N CB 0.933 39.329 38.487 -0.152 0.000 0.977 457 N HN 0.297 nan 8.380 nan 0.000 0.449 458 G N 0.320 108.846 108.800 -0.456 0.000 2.163 458 G HA2 -0.192 3.768 3.960 0.001 0.000 0.213 458 G HA3 -0.192 3.768 3.960 0.001 0.000 0.213 458 G C 0.454 175.069 174.900 -0.476 0.000 0.991 458 G CA -0.264 44.589 45.100 -0.412 0.000 0.653 458 G HN 0.444 nan 8.290 nan 0.000 0.518 459 H N 0.346 119.170 119.070 -0.409 0.000 2.551 459 H HA 0.261 4.817 4.556 0.000 0.000 0.266 459 H C 2.096 177.196 175.328 -0.381 0.000 0.977 459 H CA 1.092 56.789 56.048 -0.585 0.000 1.163 459 H CB 0.483 29.396 29.762 -1.415 0.000 1.381 459 H HN 0.504 nan 8.280 nan 0.000 0.581 460 G N 0.492 109.217 108.800 -0.124 0.000 4.222 460 G HA2 0.045 4.005 3.960 0.001 0.000 0.301 460 G HA3 0.045 4.005 3.960 0.001 0.000 0.301 460 G C 0.762 175.682 174.900 0.033 0.000 1.171 460 G CA -0.258 44.869 45.100 0.044 0.000 0.937 460 G HN 0.074 nan 8.290 nan 0.000 0.557 461 E N 0.019 120.212 120.200 -0.013 0.000 2.358 461 E HA -0.083 4.267 4.350 0.001 0.000 0.195 461 E C 2.520 179.136 176.600 0.026 0.000 1.010 461 E CA 0.677 57.075 56.400 -0.003 0.000 0.856 461 E CB -0.191 29.487 29.700 -0.036 0.000 0.795 461 E HN 0.626 nan 8.360 nan 0.000 0.504 462 c N -0.354 118.268 118.600 0.037 0.000 2.466 462 c HA 0.100 4.670 4.570 0.001 0.000 0.283 462 c C 2.015 176.165 174.090 0.101 0.000 1.472 462 c CA -0.134 56.229 56.329 0.057 0.000 1.765 462 c CB -1.457 41.091 42.510 0.062 0.000 1.724 462 c HN 0.205 nan 8.230 nan 0.000 0.560 463 L N -0.153 121.142 121.223 0.120 0.000 2.607 463 L HA 0.203 4.543 4.340 0.001 0.000 0.228 463 L C 2.287 179.283 176.870 0.211 0.000 1.123 463 L CA 0.075 55.020 54.840 0.175 0.000 0.890 463 L CB -0.396 41.777 42.059 0.191 0.000 1.103 463 L HN 0.217 nan 8.230 nan 0.000 0.468 464 M N -0.213 119.484 119.600 0.163 0.000 2.506 464 M HA 0.042 4.522 4.480 0.001 0.000 0.260 464 M C 0.402 176.841 176.300 0.232 0.000 1.104 464 M CA 0.613 56.023 55.300 0.183 0.000 1.112 464 M CB -0.729 31.931 32.600 0.100 0.000 1.401 464 M HN 0.247 nan 8.290 nan 0.000 0.473 465 D N 1.380 121.879 120.400 0.165 0.000 2.225 465 D HA 0.170 4.811 4.640 0.001 0.000 0.248 465 D C -0.272 176.002 176.300 -0.044 0.000 1.096 465 D CA -0.155 53.883 54.000 0.062 0.000 0.863 465 D CB 1.473 42.287 40.800 0.022 0.000 1.156 465 D HN -0.020 nan 8.370 nan 0.000 0.450 466 K N 2.207 122.451 120.400 -0.259 0.000 2.355 466 K HA 0.158 4.478 4.320 0.001 0.000 0.270 466 K C -2.003 174.430 176.600 -0.278 0.000 1.003 466 K CA -1.092 54.840 56.287 -0.592 0.000 0.957 466 K CB 0.530 32.721 32.500 -0.514 0.000 0.939 466 K HN 0.468 nan 8.250 nan 0.000 0.482 467 P HA 0.081 nan 4.420 nan 0.000 0.275 467 P C -1.292 175.961 177.300 -0.077 0.000 1.228 467 P CA -0.328 62.724 63.100 -0.080 0.000 0.786 467 P CB 0.708 32.399 31.700 -0.015 0.000 0.927 468 Q N 2.025 121.805 119.800 -0.034 0.000 2.349 468 Q HA 0.241 4.581 4.340 0.001 0.000 0.254 468 Q C -0.081 175.916 176.000 -0.005 0.000 0.980 468 Q CA -0.084 55.705 55.803 -0.024 0.000 0.924 468 Q CB -0.025 28.704 28.738 -0.015 0.000 1.209 468 Q HN 0.316 nan 8.270 nan 0.000 0.445 469 N N 1.486 120.182 118.700 -0.006 0.000 2.708 469 N HA -0.113 4.627 4.740 0.001 0.000 0.255 469 N C -2.497 173.022 175.510 0.015 0.000 1.046 469 N CA 0.194 53.248 53.050 0.006 0.000 0.715 469 N CB -1.212 37.280 38.487 0.008 0.000 0.895 469 N HN 0.462 nan 8.380 nan 0.000 0.545 470 P HA 0.133 nan 4.420 nan 0.000 0.270 470 P C 0.890 178.206 177.300 0.028 0.000 1.223 470 P CA -0.168 62.952 63.100 0.033 0.000 0.785 470 P CB 0.839 32.571 31.700 0.052 0.000 0.923 471 I N 1.225 121.807 120.570 0.020 0.000 2.517 471 I HA -0.000 4.170 4.170 0.001 0.000 0.285 471 I C 1.446 177.578 176.117 0.026 0.000 1.106 471 I CA 0.048 61.355 61.300 0.011 0.000 1.402 471 I CB -0.095 37.895 38.000 -0.016 0.000 1.399 471 I HN 0.395 nan 8.210 nan 0.000 0.535 472 Q N 6.632 126.449 119.800 0.029 0.000 2.300 472 Q HA 0.183 4.524 4.340 0.001 0.000 0.280 472 Q C -1.115 174.907 176.000 0.037 0.000 1.033 472 Q CA -0.054 55.772 55.803 0.038 0.000 0.903 472 Q CB 0.672 29.432 28.738 0.036 0.000 1.195 472 Q HN 0.545 nan 8.270 nan 0.000 0.386 473 L N 6.373 127.627 121.223 0.051 0.000 2.325 473 L HA 0.445 4.785 4.340 0.001 0.000 0.279 473 L C -1.909 174.978 176.870 0.028 0.000 1.054 473 L CA -2.318 52.550 54.840 0.046 0.000 0.804 473 L CB 1.096 43.210 42.059 0.091 0.000 1.200 473 L HN 0.641 nan 8.230 nan 0.000 0.436 474 P HA 0.067 nan 4.420 nan 0.000 0.265 474 P C 0.498 177.810 177.300 0.019 0.000 1.193 474 P CA -0.050 63.049 63.100 -0.001 0.000 0.765 474 P CB 0.797 32.447 31.700 -0.083 0.000 0.823 475 G N 1.545 110.370 108.800 0.042 0.000 3.126 475 G HA2 0.008 3.969 3.960 0.001 0.000 0.224 475 G HA3 0.008 3.969 3.960 0.001 0.000 0.224 475 G C 0.138 175.075 174.900 0.062 0.000 1.142 475 G CA -0.004 45.126 45.100 0.049 0.000 0.759 475 G HN 0.424 nan 8.290 nan 0.000 0.550 476 D N 0.241 120.681 120.400 0.068 0.000 2.217 476 D HA 0.348 4.988 4.640 0.001 0.000 0.248 476 D C 0.414 176.748 176.300 0.057 0.000 1.008 476 D CA -0.421 53.636 54.000 0.095 0.000 0.914 476 D CB 2.045 42.916 40.800 0.117 0.000 1.182 476 D HN -0.097 nan 8.370 nan 0.000 0.451 477 L N 2.459 123.708 121.223 0.043 0.000 2.499 477 L HA 0.013 4.353 4.340 0.001 0.000 0.281 477 L C -0.999 175.874 176.870 0.006 0.000 1.234 477 L CA -1.061 53.753 54.840 -0.044 0.000 0.839 477 L CB 0.107 42.027 42.059 -0.232 0.000 1.104 477 L HN 0.273 nan 8.230 nan 0.000 0.500 478 P HA -0.101 nan 4.420 nan 0.000 0.222 478 P C 1.146 178.557 177.300 0.185 0.000 1.147 478 P CA 1.182 64.337 63.100 0.092 0.000 0.790 478 P CB 0.156 31.896 31.700 0.067 0.000 0.780 479 G N -0.142 108.737 108.800 0.132 0.000 2.712 479 G HA2 -0.119 3.841 3.960 0.001 0.000 0.212 479 G HA3 -0.119 3.841 3.960 0.001 0.000 0.212 479 G C 1.519 176.525 174.900 0.177 0.000 1.142 479 G CA 1.083 46.293 45.100 0.182 0.000 0.789 479 G HN 0.384 nan 8.290 nan 0.000 0.535 480 T N -0.829 113.814 114.554 0.148 0.000 2.857 480 T HA -0.088 4.262 4.350 0.001 0.000 0.266 480 T C 2.466 177.204 174.700 0.064 0.000 1.048 480 T CA 1.857 64.052 62.100 0.159 0.000 1.139 480 T CB -0.354 68.637 68.868 0.204 0.000 0.874 480 T HN 0.147 nan 8.240 nan 0.000 0.455 481 S N 0.150 115.830 115.700 -0.033 0.000 2.414 481 S HA 0.146 4.616 4.470 0.001 0.000 0.227 481 S C -0.113 174.303 174.600 -0.308 0.000 1.022 481 S CA 0.110 58.146 58.200 -0.274 0.000 0.958 481 S CB -0.371 62.514 63.200 -0.525 0.000 0.797 481 S HN 0.748 nan 8.310 nan 0.000 0.493 482 Y N 2.655 123.069 120.300 0.191 0.000 2.402 482 Y HA 0.339 4.889 4.550 0.000 0.000 0.325 482 Y C -0.171 175.789 175.900 0.099 0.000 1.009 482 Y CA -1.907 56.301 58.100 0.181 0.000 1.278 482 Y CB 0.736 39.406 38.460 0.350 0.000 1.105 482 Y HN 0.084 nan 8.280 nan 0.000 0.476 483 D N 1.337 121.841 120.400 0.174 0.000 2.312 483 D HA 0.075 4.715 4.640 0.001 0.000 0.244 483 D C 1.296 177.554 176.300 -0.071 0.000 1.328 483 D CA 0.190 54.223 54.000 0.056 0.000 0.965 483 D CB 0.712 41.531 40.800 0.031 0.000 1.140 483 D HN 0.460 nan 8.370 nan 0.000 0.523 484 A N 0.036 122.707 122.820 -0.249 0.000 1.969 484 A HA -0.199 4.121 4.320 0.001 0.000 0.218 484 A C 1.937 179.332 177.584 -0.315 0.000 1.169 484 A CA 1.219 52.938 52.037 -0.530 0.000 0.635 484 A CB -0.756 17.485 19.000 -1.264 0.000 0.810 484 A HN 0.569 nan 8.150 nan 0.000 0.445 485 N N -0.013 118.580 118.700 -0.177 0.000 2.120 485 N HA -0.126 4.614 4.740 0.001 0.000 0.188 485 N C 1.799 177.211 175.510 -0.162 0.000 1.024 485 N CA 1.125 54.115 53.050 -0.099 0.000 0.852 485 N CB -0.413 38.044 38.487 -0.049 0.000 1.003 485 N HN 0.356 nan 8.380 nan 0.000 0.424 486 R N 1.351 121.728 120.500 -0.206 0.000 2.091 486 R HA -0.065 4.276 4.340 0.001 0.000 0.238 486 R C 2.135 177.967 176.300 -0.779 0.000 1.136 486 R CA 1.016 56.844 56.100 -0.452 0.000 0.959 486 R CB -0.727 29.407 30.300 -0.278 0.000 0.856 486 R HN 0.535 nan 8.270 nan 0.000 0.437 487 Q N -0.222 119.356 119.800 -0.371 0.000 2.096 487 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 487 Q C 2.432 178.404 176.000 -0.047 0.000 0.982 487 Q CA 1.699 57.430 55.803 -0.120 0.000 0.850 487 Q CB -0.281 28.447 28.738 -0.017 0.000 0.901 487 Q HN 0.334 nan 8.270 nan 0.000 0.422 488 c N 0.805 119.370 118.600 -0.058 0.000 2.429 488 c HA -0.159 4.412 4.570 0.001 0.000 0.277 488 c C 2.573 176.717 174.090 0.090 0.000 1.262 488 c CA 0.854 57.232 56.329 0.082 0.000 1.733 488 c CB -0.869 41.689 42.510 0.080 0.000 2.010 488 c HN 0.540 nan 8.230 nan 0.000 0.483 489 Q N -0.227 119.543 119.800 -0.050 0.000 2.084 489 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 489 Q C 1.987 178.106 176.000 0.198 0.000 0.978 489 Q CA 1.621 57.438 55.803 0.022 0.000 0.844 489 Q CB -0.372 28.300 28.738 -0.111 0.000 0.898 489 Q HN 0.742 nan 8.270 nan 0.000 0.426 490 F N 0.423 120.463 119.950 0.151 0.000 2.126 490 F HA -0.221 4.306 4.527 0.000 0.000 0.299 490 F C 2.457 178.197 175.800 -0.101 0.000 1.096 490 F CA 0.932 58.969 58.000 0.061 0.000 1.255 490 F CB -0.235 38.830 39.000 0.108 0.000 0.997 490 F HN 0.080 nan 8.300 nan 0.000 0.479 491 T N -1.029 113.578 114.554 0.088 0.000 2.851 491 T HA -0.057 4.293 4.350 0.001 0.000 0.262 491 T C 1.118 175.540 174.700 -0.463 0.000 1.043 491 T CA 1.050 62.999 62.100 -0.252 0.000 1.140 491 T CB -0.283 68.325 68.868 -0.434 0.000 0.872 491 T HN 0.151 nan 8.240 nan 0.000 0.446 492 F N 0.540 120.498 119.950 0.014 0.000 2.746 492 F HA 0.492 5.019 4.527 0.000 0.000 0.320 492 F C 1.254 177.060 175.800 0.011 0.000 1.097 492 F CA -0.129 57.865 58.000 -0.011 0.000 1.195 492 F CB 1.131 40.115 39.000 -0.026 0.000 1.056 492 F HN 0.340 nan 8.300 nan 0.000 0.562 493 G N 0.677 109.587 108.800 0.183 0.000 2.497 493 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 493 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 493 G C 0.248 175.273 174.900 0.209 0.000 1.288 493 G CA -0.334 44.894 45.100 0.213 0.000 0.899 493 G HN 0.114 nan 8.290 nan 0.000 0.608 494 E N -0.734 119.584 120.200 0.196 0.000 2.160 494 E HA -0.164 4.187 4.350 0.001 0.000 0.195 494 E C 1.235 177.840 176.600 0.008 0.000 0.991 494 E CA 1.658 58.081 56.400 0.039 0.000 0.810 494 E CB 0.024 29.708 29.700 -0.027 0.000 0.742 494 E HN 0.451 nan 8.360 nan 0.000 0.466 495 D N -0.050 120.369 120.400 0.032 0.000 2.350 495 D HA 0.019 4.659 4.640 0.001 0.000 0.213 495 D C 0.415 176.725 176.300 0.017 0.000 1.031 495 D CA 0.126 54.134 54.000 0.013 0.000 0.861 495 D CB 0.346 41.153 40.800 0.012 0.000 0.926 495 D HN -0.075 nan 8.370 nan 0.000 0.520 496 S N 0.634 116.360 115.700 0.043 0.000 2.585 496 S HA 0.289 4.759 4.470 0.001 0.000 0.273 496 S C 0.052 174.665 174.600 0.022 0.000 1.339 496 S CA -0.326 57.899 58.200 0.042 0.000 1.028 496 S CB 0.646 63.915 63.200 0.115 0.000 0.906 496 S HN 0.143 nan 8.310 nan 0.000 0.528 497 K N 2.675 123.083 120.400 0.015 0.000 2.469 497 K HA 0.333 4.654 4.320 0.001 0.000 0.268 497 K C -0.744 175.890 176.600 0.056 0.000 1.027 497 K CA -0.969 55.330 56.287 0.020 0.000 0.893 497 K CB 0.645 33.151 32.500 0.010 0.000 1.460 497 K HN 0.770 nan 8.250 nan 0.000 0.449 498 H N -0.039 118.991 119.070 -0.067 0.000 3.001 498 H HA -0.003 4.554 4.556 0.000 0.000 0.334 498 H C -0.901 174.418 175.328 -0.015 0.000 1.034 498 H CA 0.132 56.136 56.048 -0.074 0.000 1.420 498 H CB 0.736 30.418 29.762 -0.133 0.000 1.405 498 H HN 0.595 nan 8.280 nan 0.000 0.593 499 c N 9.654 128.059 118.600 -0.325 0.000 2.357 499 c HA 0.320 4.890 4.570 0.001 0.000 0.300 499 c C -2.040 171.742 174.090 -0.514 0.000 1.074 499 c CA -1.936 54.214 56.329 -0.298 0.000 1.566 499 c CB -1.236 41.226 42.510 -0.080 0.000 1.791 499 c HN 0.744 nan 8.230 nan 0.000 0.415 506 c N 1.121 118.746 118.600 -1.626 0.000 5.913 506 c HA -0.257 4.313 4.570 0.001 0.000 0.308 506 c C 2.642 176.522 174.090 -0.350 0.000 2.258 506 c CA 1.463 57.202 56.329 -0.983 0.000 2.022 506 c CB -2.330 39.893 42.510 -0.479 0.000 3.070 506 c HN 1.481 nan 8.230 nan 0.000 0.376 507 S N -0.801 114.781 115.700 -0.197 0.000 2.414 507 S HA 0.197 4.668 4.470 0.001 0.000 0.227 507 S C 0.509 175.208 174.600 0.165 0.000 1.022 507 S CA 1.595 59.804 58.200 0.015 0.000 0.958 507 S CB 0.050 63.263 63.200 0.022 0.000 0.797 507 S HN 0.737 nan 8.310 nan 0.000 0.493 508 T N 2.117 116.844 114.554 0.288 0.000 3.109 508 T HA 0.488 4.838 4.350 0.001 0.000 0.311 508 T C -1.499 173.579 174.700 0.631 0.000 1.011 508 T CA -0.570 61.758 62.100 0.381 0.000 1.026 508 T CB 1.899 70.982 68.868 0.358 0.000 1.047 508 T HN 0.220 nan 8.240 nan 0.000 0.448 509 L N 4.028 125.533 121.223 0.470 0.000 2.278 509 L HA 0.629 4.969 4.340 0.001 0.000 0.287 509 L C -1.421 175.534 176.870 0.141 0.000 1.072 509 L CA -0.193 54.852 54.840 0.341 0.000 0.819 509 L CB 0.069 42.175 42.059 0.078 0.000 1.176 509 L HN 0.629 nan 8.230 nan 0.000 0.435 510 W N 4.631 126.044 121.300 0.187 0.000 2.496 510 W HA 0.638 5.298 4.660 0.000 0.000 0.327 510 W C -0.490 176.025 176.519 -0.007 0.000 1.086 510 W CA -0.232 57.134 57.345 0.035 0.000 1.222 510 W CB 1.623 31.077 29.460 -0.011 0.000 1.304 510 W HN 0.473 nan 8.180 nan 0.000 0.547 511 c N 1.245 119.895 118.600 0.082 0.000 2.802 511 c HA 0.663 5.233 4.570 0.001 0.000 0.307 511 c C 0.595 174.614 174.090 -0.118 0.000 1.222 511 c CA -0.833 55.487 56.329 -0.014 0.000 1.580 511 c CB 1.152 43.667 42.510 0.009 0.000 2.119 511 c HN 0.718 nan 8.230 nan 0.000 0.479 512 T N 0.026 114.532 114.554 -0.079 0.000 2.860 512 T HA 0.654 5.004 4.350 0.001 0.000 0.299 512 T C 0.326 174.941 174.700 -0.141 0.000 1.045 512 T CA 0.378 62.423 62.100 -0.091 0.000 1.071 512 T CB 1.241 70.078 68.868 -0.052 0.000 0.985 512 T HN 1.237 nan 8.240 nan 0.000 0.537 513 G N -0.593 108.132 108.800 -0.124 0.000 2.871 513 G HA2 0.822 4.783 3.960 0.001 0.000 0.282 513 G HA3 0.822 4.783 3.960 0.001 0.000 0.282 513 G C -0.540 174.321 174.900 -0.064 0.000 1.212 513 G CA -0.115 44.919 45.100 -0.111 0.000 0.812 513 G HN 1.267 nan 8.290 nan 0.000 0.547 520 V N 1.226 121.115 119.914 -0.043 0.000 3.155 520 V HA 0.521 4.641 4.120 0.001 0.000 0.272 520 V C -1.255 174.809 176.094 -0.051 0.000 1.639 520 V CA -0.754 61.520 62.300 -0.043 0.000 1.006 520 V CB 2.101 33.897 31.823 -0.044 0.000 1.244 520 V HN 1.020 nan 8.190 nan 0.000 0.458 521 c N 2.794 121.381 118.600 -0.022 0.000 2.614 521 c HA 0.939 5.509 4.570 0.001 0.000 0.320 521 c C -0.463 173.676 174.090 0.081 0.000 1.200 521 c CA -0.542 55.799 56.329 0.020 0.000 1.700 521 c CB 1.587 44.136 42.510 0.064 0.000 2.275 521 c HN 0.979 nan 8.230 nan 0.000 0.492 522 Q N 0.463 120.236 119.800 -0.044 0.000 2.482 522 Q HA 0.804 5.145 4.340 0.001 0.000 0.286 522 Q C -1.306 174.320 176.000 -0.624 0.000 1.007 522 Q CA -0.468 55.138 55.803 -0.329 0.000 0.801 522 Q CB 2.150 30.526 28.738 -0.603 0.000 1.455 522 Q HN 0.593 nan 8.270 nan 0.000 0.398 523 T N -0.564 113.510 114.554 -0.800 0.000 2.868 523 T HA 0.385 4.735 4.350 0.001 0.000 0.306 523 T C -0.577 173.754 174.700 -0.616 0.000 1.224 523 T CA -0.583 61.015 62.100 -0.836 0.000 1.012 523 T CB 1.521 69.337 68.868 -1.753 0.000 1.221 523 T HN 0.567 nan 8.240 nan 0.000 0.499 524 K N 1.383 121.428 120.400 -0.592 0.000 2.404 524 K HA 0.136 4.456 4.320 0.001 0.000 0.194 524 K C 0.230 176.327 176.600 -0.838 0.000 1.023 524 K CA 0.193 55.960 56.287 -0.866 0.000 1.094 524 K CB -0.162 31.361 32.500 -1.628 0.000 0.841 524 K HN 0.803 nan 8.250 nan 0.000 0.523 525 H N -0.619 118.123 119.070 -0.547 0.000 2.969 525 H HA -0.152 4.405 4.556 0.001 0.000 0.269 525 H C -0.604 174.696 175.328 -0.047 0.000 1.230 525 H CA 0.492 56.377 56.048 -0.271 0.000 1.123 525 H CB -2.415 27.246 29.762 -0.169 0.000 1.289 525 H HN 0.023 nan 8.280 nan 0.000 0.364 526 F N 2.270 122.226 119.950 0.010 0.000 2.379 526 F HA 0.406 4.933 4.527 0.000 0.000 0.332 526 F C -1.497 174.360 175.800 0.094 0.000 1.096 526 F CA -2.903 55.110 58.000 0.022 0.000 1.105 526 F CB 0.223 39.227 39.000 0.007 0.000 1.189 526 F HN -0.163 nan 8.300 nan 0.000 0.515 527 P HA 0.007 nan 4.420 nan 0.000 0.274 527 P C -0.614 176.937 177.300 0.418 0.000 1.246 527 P CA -0.434 62.851 63.100 0.308 0.000 0.795 527 P CB 0.562 32.364 31.700 0.169 0.000 1.006 528 W N 0.174 121.541 121.300 0.111 0.000 2.160 528 W HA 0.321 4.982 4.660 0.001 0.000 0.352 528 W C 0.870 177.437 176.519 0.080 0.000 1.288 528 W CA -0.156 57.246 57.345 0.095 0.000 1.279 528 W CB -1.028 28.469 29.460 0.062 0.000 1.181 528 W HN 0.354 nan 8.180 nan 0.000 0.593 529 A N 2.224 125.233 122.820 0.315 0.000 2.407 529 A HA 0.181 4.502 4.320 0.001 0.000 0.248 529 A C -0.020 177.641 177.584 0.127 0.000 1.082 529 A CA -0.587 51.575 52.037 0.209 0.000 0.785 529 A CB -0.013 19.106 19.000 0.198 0.000 1.020 529 A HN 0.538 nan 8.150 nan 0.000 0.489 530 D N 0.565 120.980 120.400 0.026 0.000 2.493 530 D HA 0.368 5.009 4.640 0.001 0.000 0.240 530 D C 1.305 177.466 176.300 -0.232 0.000 1.142 530 D CA 2.035 55.942 54.000 -0.156 0.000 0.872 530 D CB 0.804 41.495 40.800 -0.183 0.000 1.173 530 D HN 1.068 nan 8.370 nan 0.000 0.467 531 G N 1.951 110.462 108.800 -0.482 0.000 2.213 531 G HA2 -0.256 3.704 3.960 0.001 0.000 0.226 531 G HA3 -0.256 3.704 3.960 0.001 0.000 0.226 531 G C 0.594 175.567 174.900 0.123 0.000 0.992 531 G CA 0.173 45.051 45.100 -0.371 0.000 0.632 531 G HN 0.583 nan 8.290 nan 0.000 0.511 532 T N 1.689 116.333 114.554 0.151 0.000 2.901 532 T HA 0.454 4.804 4.350 0.001 0.000 0.301 532 T C 0.733 175.644 174.700 0.353 0.000 1.012 532 T CA 0.850 63.116 62.100 0.277 0.000 1.135 532 T CB 1.515 70.607 68.868 0.373 0.000 0.936 532 T HN 0.627 nan 8.240 nan 0.000 0.539 533 S N 1.107 116.995 115.700 0.313 0.000 2.498 533 S HA 0.077 4.548 4.470 0.001 0.000 0.281 533 S C 1.086 175.902 174.600 0.360 0.000 1.265 533 S CA -0.809 57.567 58.200 0.294 0.000 1.071 533 S CB -0.639 62.683 63.200 0.203 0.000 0.894 533 S HN 0.935 nan 8.310 nan 0.000 0.491 534 c N 2.594 121.372 118.600 0.296 0.000 3.386 534 c HA 0.789 5.360 4.570 0.001 0.000 0.279 534 c C 0.777 174.961 174.090 0.157 0.000 1.508 534 c CA -0.130 56.347 56.329 0.247 0.000 1.801 534 c CB -1.146 41.376 42.510 0.020 0.000 2.798 534 c HN 1.016 nan 8.230 nan 0.000 0.605 535 G N 0.004 108.894 108.800 0.149 0.000 2.328 535 G HA2 0.338 4.299 3.960 0.001 0.000 0.299 535 G HA3 0.338 4.299 3.960 0.001 0.000 0.299 535 G C -1.641 173.306 174.900 0.077 0.000 1.435 535 G CA -0.630 44.530 45.100 0.099 0.000 0.865 535 G HN 0.048 nan 8.290 nan 0.000 0.601 536 E N 0.299 120.531 120.200 0.053 0.000 2.493 536 E HA 0.358 4.709 4.350 0.001 0.000 0.255 536 E C 1.408 178.017 176.600 0.015 0.000 0.999 536 E CA 1.482 57.901 56.400 0.031 0.000 0.934 536 E CB 0.590 30.303 29.700 0.022 0.000 0.940 536 E HN 1.992 nan 8.360 nan 0.000 0.473 537 G N 3.903 112.700 108.800 -0.004 0.000 2.203 537 G HA2 -0.323 3.637 3.960 0.001 0.000 0.263 537 G HA3 -0.323 3.637 3.960 0.001 0.000 0.263 537 G C 0.134 175.001 174.900 -0.054 0.000 1.012 537 G CA 0.811 45.883 45.100 -0.045 0.000 0.749 537 G HN 0.415 nan 8.290 nan 0.000 0.512 538 K N -0.801 119.602 120.400 0.005 0.000 2.422 538 K HA 0.608 4.929 4.320 0.001 0.000 0.251 538 K C -0.403 176.322 176.600 0.208 0.000 0.933 538 K CA -0.829 55.498 56.287 0.066 0.000 0.798 538 K CB 2.155 34.699 32.500 0.074 0.000 1.238 538 K HN 0.318 nan 8.250 nan 0.000 0.428 539 W N 0.743 122.062 121.300 0.032 0.000 3.032 539 W HA 0.531 5.191 4.660 0.000 0.000 0.341 539 W C -1.312 175.222 176.519 0.026 0.000 1.202 539 W CA -1.587 55.789 57.345 0.052 0.000 1.132 539 W CB -0.454 29.043 29.460 0.061 0.000 1.465 539 W HN 0.396 nan 8.180 nan 0.000 0.576 540 c N 3.281 121.946 118.600 0.109 0.000 2.452 540 c HA 0.666 5.236 4.570 0.001 0.000 0.379 540 c C 0.105 174.037 174.090 -0.263 0.000 1.275 540 c CA -0.323 55.968 56.329 -0.064 0.000 2.056 540 c CB -0.671 41.834 42.510 -0.009 0.000 2.506 540 c HN 0.333 nan 8.230 nan 0.000 0.560 541 I N 4.220 124.673 120.570 -0.196 0.000 2.512 541 I HA 0.275 4.445 4.170 0.001 0.000 0.287 541 I C -0.234 175.757 176.117 -0.210 0.000 1.069 541 I CA -0.173 60.982 61.300 -0.241 0.000 1.056 541 I CB 1.345 39.235 38.000 -0.183 0.000 1.229 541 I HN 0.726 nan 8.210 nan 0.000 0.429 542 N N 4.819 123.348 118.700 -0.284 0.000 2.725 542 N HA -0.204 4.537 4.740 0.001 0.000 0.251 542 N C 1.110 176.473 175.510 -0.245 0.000 1.031 542 N CA 1.338 54.100 53.050 -0.479 0.000 0.720 542 N CB -0.927 37.147 38.487 -0.687 0.000 0.930 542 N HN 1.171 nan 8.380 nan 0.000 0.543 543 G N -1.465 107.253 108.800 -0.136 0.000 2.162 543 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 543 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 543 G C -0.073 174.758 174.900 -0.114 0.000 0.976 543 G CA 0.997 46.046 45.100 -0.085 0.000 0.655 543 G HN 0.578 nan 8.290 nan 0.000 0.533 544 K N -0.761 119.569 120.400 -0.117 0.000 2.371 544 K HA 0.566 4.887 4.320 0.001 0.000 0.251 544 K C -0.448 176.101 176.600 -0.085 0.000 0.934 544 K CA -0.758 55.471 56.287 -0.097 0.000 0.798 544 K CB 2.366 34.830 32.500 -0.060 0.000 1.204 544 K HN 0.151 nan 8.250 nan 0.000 0.427 545 c N 3.943 122.493 118.600 -0.084 0.000 2.464 545 c HA 0.446 5.017 4.570 0.001 0.000 0.370 545 c C 0.239 174.351 174.090 0.036 0.000 1.267 545 c CA -0.274 56.035 56.329 -0.033 0.000 1.781 545 c CB -1.372 41.095 42.510 -0.073 0.000 2.431 545 c HN 0.561 nan 8.230 nan 0.000 0.556 546 V N 5.492 125.480 119.914 0.123 0.000 3.113 546 V HA 0.640 4.760 4.120 0.001 0.000 0.316 546 V C -0.243 175.942 176.094 0.151 0.000 1.125 546 V CA -0.977 61.404 62.300 0.136 0.000 1.026 546 V CB 1.470 33.388 31.823 0.159 0.000 1.080 546 V HN 0.750 nan 8.190 nan 0.000 0.444 547 N N 1.965 120.711 118.700 0.076 0.000 2.492 547 N HA 0.217 4.957 4.740 0.001 0.000 0.262 547 N C -0.533 174.916 175.510 -0.100 0.000 1.202 547 N CA 0.089 53.138 53.050 -0.001 0.000 0.926 547 N CB 1.096 39.575 38.487 -0.012 0.000 1.078 547 N HN 0.842 nan 8.380 nan 0.000 0.454 548 K N 3.264 123.499 120.400 -0.274 0.000 2.449 548 K HA 0.263 4.584 4.320 0.001 0.000 0.257 548 K C 0.614 177.008 176.600 -0.344 0.000 0.989 548 K CA -0.420 55.516 56.287 -0.585 0.000 0.916 548 K CB 0.371 32.205 32.500 -1.110 0.000 1.136 548 K HN 0.421 nan 8.250 nan 0.000 0.439 549 L N 2.666 123.740 121.223 -0.247 0.000 2.109 549 L HA 0.036 4.376 4.340 0.001 0.000 0.207 549 L C 0.522 177.295 176.870 -0.160 0.000 1.086 549 L CA 0.237 54.983 54.840 -0.156 0.000 0.760 549 L CB 0.078 42.078 42.059 -0.099 0.000 0.910 549 L HN 0.385 nan 8.230 nan 0.000 0.437 550 V N 1.402 121.194 119.914 -0.203 0.000 2.521 550 V HA 0.081 4.202 4.120 0.001 0.000 0.286 550 V C -1.859 174.135 176.094 -0.166 0.000 1.034 550 V CA -1.233 60.972 62.300 -0.157 0.000 1.045 550 V CB 0.287 32.025 31.823 -0.142 0.000 0.974 550 V HN 0.048 nan 8.190 nan 0.000 0.480 551 P HA 0.242 nan 4.420 nan 0.000 0.268 551 P C -0.432 176.823 177.300 -0.074 0.000 1.208 551 P CA -0.088 62.963 63.100 -0.082 0.000 0.777 551 P CB 0.472 32.142 31.700 -0.050 0.000 0.875 552 R N 0.000 120.467 120.500 -0.056 0.000 2.786 552 R HA 0.000 4.340 4.340 0.001 0.000 0.208 552 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 552 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 552 R HN 0.000 nan 8.270 nan 0.000 0.535