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 2v4b_1_A 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 QcASLNXXXX XSHMMASMXX XLDHSQPWSP cSAYMITSFL DATA SEQUENCE DNGHGEcLMD KPQNPIQLPG DLPGTSYDAN RQcQFTFGED SKHcPXXXXT DATA SEQUENCE cSTLWcTGXX XXVLVcQTKH FPWADGTScG EGKWcINGKc VNKLVP 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 0.000 174.660 174.600 0.100 0.000 1.055 256 S CA 0.000 58.203 58.200 0.006 0.000 1.107 256 S CB 0.000 63.200 63.200 0.000 0.000 0.593 257 H N 2.403 121.448 119.070 -0.042 0.000 2.646 257 H HA 0.477 5.070 4.556 0.061 0.000 0.325 257 H C 0.153 175.342 175.328 -0.232 0.000 1.075 257 H CA -0.821 55.122 56.048 -0.175 0.000 1.421 257 H CB 0.639 30.283 29.762 -0.197 0.000 1.461 257 H HN 0.246 nan 8.280 nan 0.000 0.525 258 R N 3.096 123.476 120.500 -0.200 0.000 2.532 258 R HA 0.275 4.652 4.340 0.061 0.000 0.295 258 R C -1.239 174.870 176.300 -0.318 0.000 0.968 258 R CA -0.783 55.247 56.100 -0.115 0.000 0.916 258 R CB 0.973 31.291 30.300 0.030 0.000 1.124 258 R HN 0.614 nan 8.270 nan 0.000 0.463 259 Y N 0.136 120.511 120.300 0.125 0.000 2.338 259 Y HA 0.302 4.889 4.550 0.060 0.000 0.333 259 Y C 0.129 176.105 175.900 0.127 0.000 0.968 259 Y CA -0.942 57.226 58.100 0.114 0.000 1.123 259 Y CB 1.960 40.482 38.460 0.103 0.000 1.165 259 Y HN 0.126 nan 8.280 nan 0.000 0.452 260 V N 4.054 124.116 119.914 0.247 0.000 2.320 260 V HA 0.187 4.344 4.120 0.061 0.000 0.265 260 V C -0.139 176.080 176.094 0.209 0.000 1.048 260 V CA -0.811 61.611 62.300 0.202 0.000 0.865 260 V CB 0.231 32.154 31.823 0.167 0.000 1.043 260 V HN 0.733 nan 8.190 nan 0.000 0.474 261 E N 3.112 123.425 120.200 0.188 0.000 2.223 261 E HA 0.385 4.771 4.350 0.061 0.000 0.282 261 E C -0.213 176.476 176.600 0.147 0.000 1.046 261 E CA -0.083 56.417 56.400 0.167 0.000 0.857 261 E CB 0.975 30.771 29.700 0.160 0.000 1.055 261 E HN 0.612 nan 8.360 nan 0.000 0.409 262 T N 3.169 117.772 114.554 0.081 0.000 2.863 262 T HA 0.392 4.779 4.350 0.061 0.000 0.285 262 T C -0.434 174.157 174.700 -0.182 0.000 1.009 262 T CA -0.707 61.376 62.100 -0.029 0.000 0.989 262 T CB 1.202 70.024 68.868 -0.077 0.000 1.004 262 T HN 0.375 nan 8.240 nan 0.000 0.455 263 M N 4.128 123.510 119.600 -0.363 0.000 2.205 263 M HA 0.555 5.072 4.480 0.061 0.000 0.344 263 M C -1.672 174.465 176.300 -0.271 0.000 1.085 263 M CA -0.777 54.243 55.300 -0.467 0.000 1.001 263 M CB 0.469 32.460 32.600 -1.015 0.000 1.626 263 M HN 0.504 nan 8.290 nan 0.000 0.442 264 L N 5.581 126.690 121.223 -0.191 0.000 2.322 264 L HA 0.740 5.116 4.340 0.061 0.000 0.279 264 L C -0.960 175.925 176.870 0.025 0.000 1.036 264 L CA -1.018 53.805 54.840 -0.029 0.000 0.807 264 L CB 1.633 43.659 42.059 -0.054 0.000 1.226 264 L HN 0.464 nan 8.230 nan 0.000 0.433 265 V N 1.473 121.458 119.914 0.119 0.000 2.638 265 V HA 0.750 4.907 4.120 0.061 0.000 0.306 265 V C -0.244 175.903 176.094 0.089 0.000 1.052 265 V CA -0.598 61.762 62.300 0.100 0.000 0.885 265 V CB 1.776 33.728 31.823 0.215 0.000 0.999 265 V HN 0.866 nan 8.190 nan 0.000 0.424 266 A N 3.010 125.843 122.820 0.022 0.000 2.343 266 A HA 0.808 5.164 4.320 0.061 0.000 0.316 266 A C -0.463 177.073 177.584 -0.080 0.000 1.104 266 A CA -0.601 51.435 52.037 -0.002 0.000 0.768 266 A CB 1.021 20.000 19.000 -0.034 0.000 1.213 266 A HN 0.927 nan 8.150 nan 0.000 0.456 267 D N 1.142 121.487 120.400 -0.092 0.000 2.433 267 D HA 0.058 4.734 4.640 0.061 0.000 0.255 267 D C 0.919 177.160 176.300 -0.099 0.000 1.226 267 D CA -0.268 53.655 54.000 -0.128 0.000 1.015 267 D CB 0.424 41.138 40.800 -0.144 0.000 1.091 267 D HN 0.550 nan 8.370 nan 0.000 0.527 268 Q N -0.470 119.276 119.800 -0.091 0.000 2.135 268 Q HA -0.217 4.160 4.340 0.061 0.000 0.204 268 Q C 1.973 177.960 176.000 -0.022 0.000 0.981 268 Q CA 2.289 58.057 55.803 -0.057 0.000 0.856 268 Q CB -0.143 28.575 28.738 -0.032 0.000 0.902 268 Q HN 0.636 nan 8.270 nan 0.000 0.425 269 S N -0.232 115.454 115.700 -0.024 0.000 2.370 269 S HA -0.187 4.320 4.470 0.061 0.000 0.226 269 S C 1.931 176.554 174.600 0.038 0.000 1.033 269 S CA 1.351 59.550 58.200 -0.002 0.000 1.011 269 S CB -0.276 62.903 63.200 -0.035 0.000 0.852 269 S HN 0.327 nan 8.310 nan 0.000 0.457 270 M N 1.666 121.289 119.600 0.037 0.000 2.175 270 M HA 0.145 4.661 4.480 0.061 0.000 0.264 270 M C 2.700 179.099 176.300 0.166 0.000 1.063 270 M CA 1.453 56.835 55.300 0.136 0.000 1.119 270 M CB -1.760 30.893 32.600 0.089 0.000 1.377 270 M HN 0.586 nan 8.290 nan 0.000 0.415 271 A N -0.021 122.826 122.820 0.044 0.000 1.898 271 A HA -0.155 4.202 4.320 0.061 0.000 0.216 271 A C 2.087 179.722 177.584 0.086 0.000 1.181 271 A CA 1.632 53.679 52.037 0.016 0.000 0.620 271 A CB -0.642 18.258 19.000 -0.167 0.000 0.819 271 A HN 0.484 nan 8.150 nan 0.000 0.442 272 E N -1.437 118.811 120.200 0.080 0.000 2.077 272 E HA -0.166 4.221 4.350 0.061 0.000 0.193 272 E C 1.689 178.325 176.600 0.060 0.000 0.989 272 E CA 1.445 57.889 56.400 0.073 0.000 0.800 272 E CB -0.226 29.513 29.700 0.066 0.000 0.746 272 E HN 0.691 nan 8.360 nan 0.000 0.452 273 F N 0.156 120.058 119.950 -0.079 0.000 2.128 273 F HA -0.147 4.417 4.527 0.061 0.000 0.295 273 F C 2.226 177.861 175.800 -0.275 0.000 1.100 273 F CA 1.487 59.367 58.000 -0.200 0.000 1.260 273 F CB 0.111 38.928 39.000 -0.303 0.000 1.009 273 F HN 0.092 nan 8.300 nan 0.000 0.476 274 H N -0.045 119.051 119.070 0.044 0.000 2.525 274 H HA 0.199 4.791 4.556 0.059 0.000 0.275 274 H C 1.882 177.186 175.328 -0.041 0.000 0.984 274 H CA 0.792 56.809 56.048 -0.051 0.000 1.264 274 H CB -0.512 29.224 29.762 -0.043 0.000 1.432 274 H HN 0.484 nan 8.280 nan 0.000 0.549 275 G N 1.138 109.989 108.800 0.085 0.000 2.611 275 G HA2 -0.431 3.566 3.960 0.061 0.000 0.301 275 G HA3 -0.431 3.566 3.960 0.061 0.000 0.301 275 G C 1.501 176.465 174.900 0.107 0.000 1.233 275 G CA 1.695 46.839 45.100 0.073 0.000 0.993 275 G HN 0.515 nan 8.290 nan 0.000 0.553 276 S N 0.487 116.237 115.700 0.084 0.000 2.481 276 S HA 0.251 4.758 4.470 0.061 0.000 0.231 276 S C 2.317 176.982 174.600 0.108 0.000 0.996 276 S CA 1.384 59.637 58.200 0.089 0.000 0.942 276 S CB -0.230 63.006 63.200 0.060 0.000 0.768 276 S HN 1.989 nan 8.310 nan 0.000 0.520 277 G N 1.153 110.034 108.800 0.134 0.000 2.848 277 G HA2 0.091 4.088 3.960 0.061 0.000 0.208 277 G HA3 0.091 4.088 3.960 0.061 0.000 0.208 277 G C 1.113 176.131 174.900 0.198 0.000 1.152 277 G CA 0.482 45.698 45.100 0.193 0.000 0.789 277 G HN 0.468 nan 8.290 nan 0.000 0.531 278 L N 0.703 122.007 121.223 0.135 0.000 1.989 278 L HA -0.007 4.370 4.340 0.061 0.000 0.211 278 L C 2.648 179.522 176.870 0.007 0.000 1.071 278 L CA 2.018 56.877 54.840 0.032 0.000 0.749 278 L CB -0.472 41.611 42.059 0.039 0.000 0.890 278 L HN 0.117 nan 8.230 nan 0.000 0.431 279 K N -1.600 118.827 120.400 0.045 0.000 2.057 279 K HA -0.252 4.105 4.320 0.061 0.000 0.207 279 K C 2.210 178.824 176.600 0.024 0.000 1.049 279 K CA 1.700 57.995 56.287 0.013 0.000 0.931 279 K CB -0.404 32.119 32.500 0.038 0.000 0.714 279 K HN 0.498 nan 8.250 nan 0.000 0.440 280 H N -0.498 118.592 119.070 0.034 0.000 2.387 280 H HA -0.162 4.431 4.556 0.061 0.000 0.299 280 H C 1.905 177.283 175.328 0.084 0.000 1.090 280 H CA 1.672 57.755 56.048 0.058 0.000 1.332 280 H CB -0.090 29.727 29.762 0.092 0.000 1.386 280 H HN 0.276 nan 8.280 nan 0.000 0.516 281 Y N 0.328 120.625 120.300 -0.005 0.000 2.145 281 Y HA -0.199 4.387 4.550 0.059 0.000 0.286 281 Y C 2.066 177.745 175.900 -0.369 0.000 1.145 281 Y CA 1.701 59.684 58.100 -0.194 0.000 1.148 281 Y CB -0.168 37.997 38.460 -0.492 0.000 0.981 281 Y HN 0.180 nan 8.280 nan 0.000 0.507 282 L N -0.417 120.575 121.223 -0.384 0.000 2.046 282 L HA -0.253 4.123 4.340 0.061 0.000 0.208 282 L C 2.379 179.006 176.870 -0.406 0.000 1.077 282 L CA 1.229 55.725 54.840 -0.572 0.000 0.747 282 L CB -0.665 41.100 42.059 -0.490 0.000 0.896 282 L HN 0.298 nan 8.230 nan 0.000 0.432 283 L N -0.910 120.145 121.223 -0.280 0.000 2.141 283 L HA -0.170 4.207 4.340 0.061 0.000 0.209 283 L C 2.611 179.365 176.870 -0.193 0.000 1.094 283 L CA 1.191 55.922 54.840 -0.183 0.000 0.763 283 L CB -0.760 41.195 42.059 -0.173 0.000 0.908 283 L HN 0.274 nan 8.230 nan 0.000 0.437 284 T N 0.264 114.624 114.554 -0.322 0.000 2.674 284 T HA -0.153 4.233 4.350 0.061 0.000 0.265 284 T C 1.988 176.539 174.700 -0.247 0.000 1.039 284 T CA 1.138 63.082 62.100 -0.260 0.000 1.150 284 T CB -0.244 68.536 68.868 -0.146 0.000 0.864 284 T HN 0.180 nan 8.240 nan 0.000 0.427 285 L N -0.273 120.712 121.223 -0.397 0.000 2.043 285 L HA -0.126 4.251 4.340 0.061 0.000 0.212 285 L C 2.288 179.058 176.870 -0.166 0.000 1.075 285 L CA 1.666 56.288 54.840 -0.364 0.000 0.752 285 L CB -0.542 41.212 42.059 -0.509 0.000 0.891 285 L HN 0.245 nan 8.230 nan 0.000 0.432 286 F N 0.504 120.312 119.950 -0.236 0.000 2.259 286 F HA -0.211 4.353 4.527 0.063 0.000 0.298 286 F C 2.853 178.600 175.800 -0.089 0.000 1.088 286 F CA 1.204 59.134 58.000 -0.117 0.000 1.358 286 F CB 0.037 38.984 39.000 -0.089 0.000 1.040 286 F HN 0.139 nan 8.300 nan 0.000 0.505 287 S N -0.500 115.169 115.700 -0.052 0.000 2.368 287 S HA -0.172 4.334 4.470 0.061 0.000 0.225 287 S C 1.970 176.487 174.600 -0.137 0.000 1.030 287 S CA 1.479 59.629 58.200 -0.085 0.000 0.999 287 S CB -1.197 61.971 63.200 -0.054 0.000 0.844 287 S HN 0.169 nan 8.310 nan 0.000 0.459 288 V N 2.934 122.744 119.914 -0.173 0.000 2.295 288 V HA -0.138 4.018 4.120 0.061 0.000 0.246 288 V C 3.227 179.180 176.094 -0.234 0.000 1.049 288 V CA 1.748 63.921 62.300 -0.213 0.000 1.024 288 V CB -1.691 29.936 31.823 -0.326 0.000 0.648 288 V HN 0.689 nan 8.190 nan 0.000 0.447 289 A N 0.192 122.847 122.820 -0.275 0.000 1.883 289 A HA -0.208 4.148 4.320 0.061 0.000 0.217 289 A C 2.458 179.991 177.584 -0.084 0.000 1.186 289 A CA 2.497 54.423 52.037 -0.184 0.000 0.624 289 A CB -1.003 17.853 19.000 -0.240 0.000 0.822 289 A HN 0.617 nan 8.150 nan 0.000 0.444 290 A N -0.373 122.284 122.820 -0.272 0.000 1.908 290 A HA -0.216 4.141 4.320 0.061 0.000 0.218 290 A C 2.235 179.825 177.584 0.011 0.000 1.181 290 A CA 1.742 53.685 52.037 -0.157 0.000 0.627 290 A CB -0.501 18.374 19.000 -0.209 0.000 0.818 290 A HN 0.585 nan 8.150 nan 0.000 0.445 291 R N -0.692 119.804 120.500 -0.007 0.000 2.096 291 R HA -0.037 4.340 4.340 0.061 0.000 0.235 291 R C 2.055 178.421 176.300 0.109 0.000 1.127 291 R CA 1.371 57.496 56.100 0.041 0.000 0.968 291 R CB -0.508 29.806 30.300 0.022 0.000 0.861 291 R HN 0.523 nan 8.270 nan 0.000 0.440 292 L N -0.817 120.469 121.223 0.106 0.000 2.017 292 L HA -0.211 4.165 4.340 0.061 0.000 0.208 292 L C 1.996 179.056 176.870 0.317 0.000 1.073 292 L CA 1.422 56.344 54.840 0.138 0.000 0.745 292 L CB -0.462 41.602 42.059 0.008 0.000 0.894 292 L HN 0.173 nan 8.230 nan 0.000 0.432 293 Y N -0.096 120.352 120.300 0.248 0.000 2.497 293 Y HA -0.141 4.446 4.550 0.062 0.000 0.292 293 Y C 2.303 178.224 175.900 0.035 0.000 1.137 293 Y CA 0.933 59.109 58.100 0.127 0.000 1.285 293 Y CB -0.116 38.325 38.460 -0.031 0.000 0.991 293 Y HN 0.027 nan 8.280 nan 0.000 0.556 294 K N -0.622 119.881 120.400 0.170 0.000 2.426 294 K HA -0.055 4.302 4.320 0.061 0.000 0.193 294 K C 0.184 176.831 176.600 0.078 0.000 1.028 294 K CA 0.136 56.467 56.287 0.072 0.000 1.047 294 K CB -0.223 32.300 32.500 0.038 0.000 0.821 294 K HN 0.274 nan 8.250 nan 0.000 0.513 295 H N 2.023 121.151 119.070 0.098 0.000 2.803 295 H HA 0.027 4.620 4.556 0.061 0.000 0.330 295 H C -1.825 173.546 175.328 0.072 0.000 1.057 295 H CA -1.402 54.707 56.048 0.102 0.000 1.458 295 H CB 1.586 31.439 29.762 0.152 0.000 1.470 295 H HN -0.162 nan 8.280 nan 0.000 0.560 296 P HA -0.172 nan 4.420 nan 0.000 0.219 296 P C 1.510 178.887 177.300 0.129 0.000 1.146 296 P CA 1.648 64.750 63.100 0.003 0.000 0.808 296 P CB 0.078 31.732 31.700 -0.077 0.000 0.779 297 S N -0.748 115.176 115.700 0.374 0.000 2.440 297 S HA -0.164 4.343 4.470 0.061 0.000 0.238 297 S C 1.833 176.506 174.600 0.121 0.000 1.010 297 S CA 0.748 59.103 58.200 0.258 0.000 0.972 297 S CB -1.590 61.770 63.200 0.266 0.000 0.774 297 S HN 0.156 nan 8.310 nan 0.000 0.501 298 I N 1.074 121.661 120.570 0.028 0.000 3.291 298 I HA 0.011 4.218 4.170 0.061 0.000 0.279 298 I C 0.381 176.367 176.117 -0.218 0.000 1.294 298 I CA 0.129 61.234 61.300 -0.325 0.000 1.428 298 I CB -0.194 37.359 38.000 -0.745 0.000 1.070 298 I HN 0.100 nan 8.210 nan 0.000 0.478 299 R N 1.650 122.091 120.500 -0.098 0.000 3.847 299 R HA -0.209 4.167 4.340 0.061 0.000 0.304 299 R C -0.870 175.371 176.300 -0.098 0.000 1.203 299 R CA 0.586 56.640 56.100 -0.076 0.000 0.835 299 R CB -2.961 27.303 30.300 -0.060 0.000 1.253 299 R HN 0.521 nan 8.270 nan 0.000 0.516 300 N N -1.049 117.574 118.700 -0.128 0.000 2.494 300 N HA 0.132 4.908 4.740 0.061 0.000 0.270 300 N C -1.291 174.143 175.510 -0.126 0.000 1.285 300 N CA -0.592 52.382 53.050 -0.126 0.000 0.812 300 N CB 2.115 40.496 38.487 -0.177 0.000 1.557 300 N HN -0.044 nan 8.380 nan 0.000 0.487 301 S N 0.838 116.473 115.700 -0.108 0.000 2.410 301 S HA 0.518 5.024 4.470 0.061 0.000 0.304 301 S C -0.897 173.595 174.600 -0.182 0.000 1.095 301 S CA -0.425 57.682 58.200 -0.155 0.000 1.089 301 S CB -0.254 62.858 63.200 -0.147 0.000 0.968 301 S HN 0.268 nan 8.310 nan 0.000 0.480 302 V N 5.099 124.907 119.914 -0.177 0.000 2.462 302 V HA 0.382 4.538 4.120 0.061 0.000 0.288 302 V C -0.430 175.595 176.094 -0.116 0.000 1.020 302 V CA -0.808 61.404 62.300 -0.147 0.000 0.857 302 V CB 1.725 33.466 31.823 -0.136 0.000 1.013 302 V HN 0.794 nan 8.190 nan 0.000 0.431 303 S N 6.082 121.688 115.700 -0.156 0.000 2.420 303 S HA 0.595 5.102 4.470 0.061 0.000 0.313 303 S C -0.131 174.509 174.600 0.066 0.000 1.079 303 S CA -0.493 57.683 58.200 -0.039 0.000 1.104 303 S CB 0.620 63.818 63.200 -0.004 0.000 0.969 303 S HN 0.548 nan 8.310 nan 0.000 0.471 304 L N 4.425 125.667 121.223 0.032 0.000 2.313 304 L HA 0.508 4.885 4.340 0.061 0.000 0.282 304 L C 0.108 177.151 176.870 0.287 0.000 1.092 304 L CA -0.604 54.296 54.840 0.100 0.000 0.831 304 L CB 0.263 42.205 42.059 -0.195 0.000 1.159 304 L HN 0.412 nan 8.230 nan 0.000 0.442 305 V N 1.599 121.734 119.914 0.369 0.000 2.876 305 V HA 0.618 4.775 4.120 0.061 0.000 0.312 305 V C -0.270 175.946 176.094 0.204 0.000 1.085 305 V CA -0.808 61.676 62.300 0.307 0.000 0.945 305 V CB 2.108 34.058 31.823 0.212 0.000 1.017 305 V HN 0.342 nan 8.190 nan 0.000 0.428 306 V N 4.149 124.110 119.914 0.078 0.000 2.407 306 V HA 0.369 4.526 4.120 0.061 0.000 0.278 306 V C 1.081 177.162 176.094 -0.022 0.000 1.037 306 V CA 0.371 62.612 62.300 -0.100 0.000 0.900 306 V CB 1.196 32.897 31.823 -0.204 0.000 0.983 306 V HN 1.110 nan 8.190 nan 0.000 0.459 307 V N 1.491 121.395 119.914 -0.017 0.000 3.661 307 V HA 0.489 4.645 4.120 0.061 0.000 0.271 307 V C 0.375 176.475 176.094 0.009 0.000 1.315 307 V CA 0.392 62.706 62.300 0.024 0.000 1.072 307 V CB -0.217 31.652 31.823 0.077 0.000 0.830 307 V HN 0.774 nan 8.190 nan 0.000 0.443 308 K N 0.169 120.541 120.400 -0.048 0.000 2.569 308 K HA 0.675 5.032 4.320 0.061 0.000 0.259 308 K C -2.030 174.504 176.600 -0.109 0.000 0.932 308 K CA -0.629 55.625 56.287 -0.056 0.000 0.833 308 K CB 2.574 35.055 32.500 -0.032 0.000 1.340 308 K HN 0.256 nan 8.250 nan 0.000 0.429 309 I N 4.832 125.359 120.570 -0.072 0.000 2.498 309 I HA 0.413 4.620 4.170 0.061 0.000 0.290 309 I C -0.959 175.136 176.117 -0.037 0.000 1.032 309 I CA -0.876 60.382 61.300 -0.069 0.000 1.073 309 I CB 1.742 39.706 38.000 -0.060 0.000 1.251 309 I HN 0.373 nan 8.210 nan 0.000 0.426 310 L N 6.485 127.693 121.223 -0.025 0.000 2.365 310 L HA 0.662 5.039 4.340 0.061 0.000 0.273 310 L C -0.975 175.899 176.870 0.008 0.000 1.000 310 L CA -0.957 53.885 54.840 0.004 0.000 0.819 310 L CB 2.352 44.415 42.059 0.008 0.000 1.284 310 L HN 0.242 nan 8.230 nan 0.000 0.418 311 V N 4.276 124.189 119.914 -0.002 0.000 2.487 311 V HA 0.415 4.572 4.120 0.061 0.000 0.298 311 V C -0.061 175.960 176.094 -0.121 0.000 1.028 311 V CA -0.389 61.853 62.300 -0.096 0.000 0.860 311 V CB 2.161 33.893 31.823 -0.151 0.000 0.991 311 V HN 0.505 nan 8.190 nan 0.000 0.427 312 I N 4.496 124.966 120.570 -0.166 0.000 2.282 312 I HA 0.305 4.512 4.170 0.061 0.000 0.290 312 I C 0.870 176.887 176.117 -0.167 0.000 1.090 312 I CA -0.068 61.169 61.300 -0.104 0.000 1.231 312 I CB 0.381 38.310 38.000 -0.118 0.000 1.434 312 I HN 0.698 nan 8.210 nan 0.000 0.487 313 H N 1.564 120.652 119.070 0.030 0.000 2.482 313 H HA 0.034 4.628 4.556 0.063 0.000 0.286 313 H C 0.392 175.734 175.328 0.024 0.000 1.017 313 H CA 0.660 56.725 56.048 0.027 0.000 1.322 313 H CB 0.232 30.013 29.762 0.032 0.000 1.426 313 H HN 0.428 nan 8.280 nan 0.000 0.546 314 D N 0.249 120.731 120.400 0.137 0.000 2.414 314 D HA -0.011 4.665 4.640 0.061 0.000 0.232 314 D C 1.040 177.369 176.300 0.049 0.000 1.070 314 D CA -0.266 53.787 54.000 0.089 0.000 0.839 314 D CB 1.067 41.926 40.800 0.098 0.000 1.079 314 D HN 0.101 nan 8.370 nan 0.000 0.521 315 E N 3.085 123.299 120.200 0.022 0.000 2.097 315 E HA -0.250 4.137 4.350 0.061 0.000 0.196 315 E C 1.036 177.634 176.600 -0.004 0.000 1.000 315 E CA 1.333 57.726 56.400 -0.012 0.000 0.804 315 E CB 0.245 29.937 29.700 -0.014 0.000 0.740 315 E HN 0.670 nan 8.360 nan 0.000 0.454 316 Q N -0.200 119.618 119.800 0.030 0.000 2.297 316 Q HA -0.143 4.234 4.340 0.061 0.000 0.208 316 Q C 1.883 177.942 176.000 0.097 0.000 0.981 316 Q CA 1.181 57.016 55.803 0.053 0.000 0.876 316 Q CB -0.045 28.727 28.738 0.058 0.000 0.921 316 Q HN 0.207 nan 8.270 nan 0.000 0.446 317 K N -0.319 120.150 120.400 0.116 0.000 2.426 317 K HA 0.069 4.425 4.320 0.061 0.000 0.193 317 K C 0.788 177.566 176.600 0.297 0.000 1.028 317 K CA 0.254 56.675 56.287 0.223 0.000 1.047 317 K CB 0.587 33.213 32.500 0.211 0.000 0.821 317 K HN 0.099 nan 8.250 nan 0.000 0.513 318 G N 1.773 110.564 108.800 -0.015 0.000 2.795 318 G HA2 0.364 4.361 3.960 0.061 0.000 0.267 318 G HA3 0.364 4.361 3.960 0.061 0.000 0.267 318 G C -2.784 171.679 174.900 -0.728 0.000 1.362 318 G CA -1.239 43.528 45.100 -0.556 0.000 1.048 318 G HN -0.163 nan 8.290 nan 0.000 0.547 319 P HA 0.286 nan 4.420 nan 0.000 0.278 319 P C -0.729 176.445 177.300 -0.211 0.000 1.258 319 P CA -0.497 62.342 63.100 -0.435 0.000 0.811 319 P CB 1.370 32.893 31.700 -0.296 0.000 1.063 320 E N 0.643 120.792 120.200 -0.085 0.000 2.351 320 E HA 0.191 4.578 4.350 0.061 0.000 0.266 320 E C -0.922 175.640 176.600 -0.064 0.000 1.031 320 E CA 0.045 56.411 56.400 -0.057 0.000 0.911 320 E CB -0.186 29.504 29.700 -0.018 0.000 0.986 320 E HN 0.077 nan 8.360 nan 0.000 0.446 321 V N 5.340 125.207 119.914 -0.078 0.000 2.427 321 V HA 0.553 4.710 4.120 0.061 0.000 0.286 321 V C 0.270 176.332 176.094 -0.053 0.000 1.034 321 V CA -0.154 62.099 62.300 -0.077 0.000 0.893 321 V CB 1.374 33.132 31.823 -0.107 0.000 0.982 321 V HN 0.936 nan 8.190 nan 0.000 0.452 322 T N -0.255 114.273 114.554 -0.044 0.000 2.812 322 T HA 0.331 4.718 4.350 0.061 0.000 0.294 322 T C 0.936 175.617 174.700 -0.032 0.000 1.159 322 T CA 0.068 62.149 62.100 -0.031 0.000 1.008 322 T CB 1.627 70.483 68.868 -0.019 0.000 1.289 322 T HN 0.604 nan 8.240 nan 0.000 0.514 323 S N 0.015 115.700 115.700 -0.025 0.000 2.453 323 S HA -0.033 4.473 4.470 0.061 0.000 0.231 323 S C 0.901 175.490 174.600 -0.018 0.000 1.005 323 S CA 0.220 58.407 58.200 -0.023 0.000 0.949 323 S CB -0.684 62.506 63.200 -0.018 0.000 0.774 323 S HN 0.746 nan 8.310 nan 0.000 0.510 324 N N 2.008 120.700 118.700 -0.013 0.000 2.400 324 N HA 0.328 5.105 4.740 0.061 0.000 0.267 324 N C 1.020 176.525 175.510 -0.009 0.000 1.208 324 N CA 0.533 53.578 53.050 -0.008 0.000 0.951 324 N CB 0.995 39.480 38.487 -0.003 0.000 1.227 324 N HN 0.355 nan 8.380 nan 0.000 0.488 325 A N 4.374 127.188 122.820 -0.010 0.000 1.877 325 A HA -0.104 4.253 4.320 0.061 0.000 0.216 325 A C 2.119 179.702 177.584 -0.003 0.000 1.186 325 A CA 1.790 53.820 52.037 -0.013 0.000 0.620 325 A CB -0.758 18.236 19.000 -0.009 0.000 0.822 325 A HN 0.708 nan 8.150 nan 0.000 0.443 326 A N -0.687 122.135 122.820 0.002 0.000 1.902 326 A HA -0.054 4.303 4.320 0.061 0.000 0.217 326 A C 2.132 179.726 177.584 0.016 0.000 1.181 326 A CA 1.795 53.837 52.037 0.008 0.000 0.623 326 A CB -0.582 18.421 19.000 0.005 0.000 0.818 326 A HN 0.616 nan 8.150 nan 0.000 0.443 327 L N -0.520 120.711 121.223 0.013 0.000 2.056 327 L HA -0.071 4.306 4.340 0.061 0.000 0.207 327 L C 2.484 179.370 176.870 0.026 0.000 1.078 327 L CA 2.634 57.485 54.840 0.018 0.000 0.749 327 L CB -1.051 41.015 42.059 0.012 0.000 0.901 327 L HN 0.353 nan 8.230 nan 0.000 0.433 328 T N -0.212 114.350 114.554 0.013 0.000 2.720 328 T HA -0.199 4.188 4.350 0.061 0.000 0.268 328 T C 1.792 176.524 174.700 0.054 0.000 1.037 328 T CA 1.744 63.849 62.100 0.010 0.000 1.144 328 T CB -0.372 68.477 68.868 -0.032 0.000 0.864 328 T HN 0.290 nan 8.240 nan 0.000 0.444 329 L N 1.435 122.689 121.223 0.051 0.000 1.989 329 L HA -0.018 4.358 4.340 0.061 0.000 0.211 329 L C 2.493 179.447 176.870 0.141 0.000 1.071 329 L CA 1.902 56.805 54.840 0.104 0.000 0.749 329 L CB -0.634 41.463 42.059 0.063 0.000 0.890 329 L HN 0.086 nan 8.230 nan 0.000 0.431 330 R N -0.633 119.920 120.500 0.087 0.000 2.083 330 R HA -0.209 4.167 4.340 0.061 0.000 0.237 330 R C 2.123 178.483 176.300 0.099 0.000 1.137 330 R CA 1.900 58.046 56.100 0.076 0.000 0.951 330 R CB -0.289 30.040 30.300 0.049 0.000 0.851 330 R HN 0.477 nan 8.270 nan 0.000 0.434 331 N N 0.204 118.967 118.700 0.106 0.000 2.069 331 N HA -0.217 4.560 4.740 0.061 0.000 0.191 331 N C 1.526 177.158 175.510 0.203 0.000 1.031 331 N CA 1.617 54.740 53.050 0.122 0.000 0.852 331 N CB -0.583 37.953 38.487 0.082 0.000 1.018 331 N HN 0.255 nan 8.380 nan 0.000 0.423 332 F N 0.927 120.914 119.950 0.062 0.000 2.095 332 F HA -0.237 4.306 4.527 0.026 0.000 0.298 332 F C 2.620 178.552 175.800 0.219 0.000 1.104 332 F CA 1.146 59.217 58.000 0.119 0.000 1.232 332 F CB -0.397 38.619 39.000 0.027 0.000 0.987 332 F HN 0.051 nan 8.300 nan 0.000 0.475 333 C N 1.201 120.527 119.300 0.043 0.000 2.429 333 C HA -0.179 4.318 4.460 0.061 0.000 0.277 333 C C 2.696 177.657 174.990 -0.048 0.000 1.262 333 C CA 1.624 60.595 59.018 -0.077 0.000 1.733 333 C CB -1.547 26.208 27.740 0.026 0.000 2.010 333 C HN 0.567 nan 8.230 nan 0.000 0.483 334 N N -0.580 118.141 118.700 0.036 0.000 2.106 334 N HA -0.152 4.624 4.740 0.061 0.000 0.188 334 N C 1.360 176.906 175.510 0.060 0.000 1.029 334 N CA 1.623 54.698 53.050 0.042 0.000 0.848 334 N CB -0.721 37.808 38.487 0.069 0.000 1.007 334 N HN 0.850 nan 8.380 nan 0.000 0.423 335 W N 2.640 123.900 121.300 -0.065 0.000 2.355 335 W HA -0.227 4.464 4.660 0.051 0.000 0.309 335 W C 2.234 178.737 176.519 -0.026 0.000 1.206 335 W CA 2.147 59.478 57.345 -0.023 0.000 1.284 335 W CB -0.287 29.194 29.460 0.035 0.000 1.145 335 W HN 0.182 nan 8.180 nan 0.000 0.502 336 Q N 0.736 120.492 119.800 -0.073 0.000 2.297 336 Q HA -0.189 4.188 4.340 0.061 0.000 0.208 336 Q C 1.686 177.565 176.000 -0.202 0.000 0.981 336 Q CA 2.073 57.713 55.803 -0.272 0.000 0.876 336 Q CB -0.736 27.772 28.738 -0.384 0.000 0.921 336 Q HN 0.301 nan 8.270 nan 0.000 0.446 337 K N 0.823 121.107 120.400 -0.195 0.000 2.057 337 K HA -0.226 4.131 4.320 0.061 0.000 0.207 337 K C 2.230 178.702 176.600 -0.213 0.000 1.049 337 K CA 1.732 57.920 56.287 -0.164 0.000 0.931 337 K CB -0.184 32.239 32.500 -0.128 0.000 0.714 337 K HN 0.696 nan 8.250 nan 0.000 0.440 338 Q N 0.041 119.645 119.800 -0.328 0.000 2.291 338 Q HA -0.169 4.208 4.340 0.061 0.000 0.206 338 Q C 1.000 176.724 176.000 -0.461 0.000 0.976 338 Q CA 1.341 56.899 55.803 -0.409 0.000 0.875 338 Q CB -0.104 28.307 28.738 -0.545 0.000 0.927 338 Q HN 0.467 nan 8.270 nan 0.000 0.450 339 H N -0.242 118.675 119.070 -0.255 0.000 2.539 339 H HA 0.218 4.802 4.556 0.045 0.000 0.269 339 H C -0.198 175.116 175.328 -0.024 0.000 0.980 339 H CA -0.025 55.935 56.048 -0.146 0.000 1.152 339 H CB 0.379 30.017 29.762 -0.207 0.000 1.407 339 H HN 0.198 nan 8.280 nan 0.000 0.564 340 N N 2.037 120.691 118.700 -0.077 0.000 2.444 340 N HA 0.177 4.954 4.740 0.061 0.000 0.262 340 N C -2.661 172.759 175.510 -0.150 0.000 0.974 340 N CA -1.984 50.877 53.050 -0.316 0.000 0.933 340 N CB 1.434 39.479 38.487 -0.738 0.000 1.137 340 N HN -0.083 nan 8.380 nan 0.000 0.498 341 P HA 0.120 nan 4.420 nan 0.000 0.266 341 P C -1.885 175.461 177.300 0.077 0.000 1.195 341 P CA -0.833 62.278 63.100 0.017 0.000 0.768 341 P CB 0.463 32.190 31.700 0.044 0.000 0.838 342 P HA -0.087 nan 4.420 nan 0.000 0.217 342 P C 0.427 177.620 177.300 -0.178 0.000 1.150 342 P CA 1.261 64.329 63.100 -0.052 0.000 0.832 342 P CB 0.188 31.850 31.700 -0.064 0.000 0.787 343 S N -0.271 115.308 115.700 -0.203 0.000 2.525 343 S HA 0.148 4.655 4.470 0.061 0.000 0.278 343 S C 0.809 175.106 174.600 -0.506 0.000 1.234 343 S CA -0.554 57.468 58.200 -0.297 0.000 1.058 343 S CB 0.168 63.274 63.200 -0.157 0.000 0.983 343 S HN -0.126 nan 8.310 nan 0.000 0.495 344 D N 3.140 123.180 120.400 -0.600 0.000 2.378 344 D HA 0.064 4.741 4.640 0.061 0.000 0.227 344 D C 2.023 178.233 176.300 -0.151 0.000 1.012 344 D CA 0.430 54.157 54.000 -0.455 0.000 0.905 344 D CB 0.114 40.742 40.800 -0.287 0.000 0.895 344 D HN 0.660 nan 8.370 nan 0.000 0.532 345 R N 0.481 120.903 120.500 -0.130 0.000 2.161 345 R HA -0.011 4.365 4.340 0.061 0.000 0.213 345 R C 1.071 177.351 176.300 -0.033 0.000 1.055 345 R CA 0.615 56.676 56.100 -0.065 0.000 0.996 345 R CB -0.845 29.418 30.300 -0.061 0.000 0.901 345 R HN 0.180 nan 8.270 nan 0.000 0.456 346 D N 0.076 120.458 120.400 -0.029 0.000 2.458 346 D HA 0.242 4.919 4.640 0.061 0.000 0.243 346 D C 1.232 177.562 176.300 0.049 0.000 1.146 346 D CA 0.559 54.566 54.000 0.012 0.000 0.877 346 D CB 1.543 42.357 40.800 0.023 0.000 1.176 346 D HN 0.228 nan 8.370 nan 0.000 0.461 347 A N 4.512 127.356 122.820 0.040 0.000 1.972 347 A HA -0.160 4.197 4.320 0.061 0.000 0.219 347 A C 1.682 179.310 177.584 0.073 0.000 1.169 347 A CA 1.157 53.222 52.037 0.046 0.000 0.635 347 A CB -0.162 18.856 19.000 0.030 0.000 0.810 347 A HN 0.753 nan 8.150 nan 0.000 0.446 348 E N -1.092 119.159 120.200 0.084 0.000 2.479 348 E HA 0.018 4.405 4.350 0.061 0.000 0.193 348 E C -0.182 176.504 176.600 0.143 0.000 1.049 348 E CA -0.313 56.153 56.400 0.110 0.000 0.870 348 E CB -0.073 29.684 29.700 0.096 0.000 0.944 348 E HN 0.781 nan 8.360 nan 0.000 0.492 349 H N 0.834 119.914 119.070 0.017 0.000 2.886 349 H HA 0.002 4.596 4.556 0.063 0.000 0.329 349 H C -0.784 174.552 175.328 0.014 0.000 1.044 349 H CA -0.022 55.982 56.048 -0.074 0.000 1.456 349 H CB 0.109 29.813 29.762 -0.098 0.000 1.464 349 H HN -0.029 nan 8.280 nan 0.000 0.573 350 Y N 1.709 121.710 120.300 -0.498 0.000 2.468 350 Y HA 0.332 4.915 4.550 0.056 0.000 0.342 350 Y C 0.180 175.882 175.900 -0.330 0.000 1.021 350 Y CA -1.314 56.617 58.100 -0.281 0.000 1.079 350 Y CB 1.132 39.489 38.460 -0.171 0.000 1.226 350 Y HN 0.505 nan 8.280 nan 0.000 0.460 351 D N 0.648 121.085 120.400 0.063 0.000 2.348 351 D HA 0.059 4.736 4.640 0.061 0.000 0.211 351 D C 0.012 176.362 176.300 0.083 0.000 0.998 351 D CA 0.904 54.939 54.000 0.059 0.000 0.873 351 D CB 0.662 41.517 40.800 0.092 0.000 0.925 351 D HN 0.605 nan 8.370 nan 0.000 0.524 352 T N -0.674 113.985 114.554 0.175 0.000 2.886 352 T HA 0.575 4.962 4.350 0.061 0.000 0.330 352 T C -2.010 172.761 174.700 0.118 0.000 1.488 352 T CA -0.623 61.557 62.100 0.133 0.000 1.054 352 T CB 1.838 70.733 68.868 0.045 0.000 1.348 352 T HN -0.047 nan 8.240 nan 0.000 0.489 353 A N 3.165 126.044 122.820 0.098 0.000 2.393 353 A HA 0.877 5.233 4.320 0.061 0.000 0.306 353 A C -1.274 176.464 177.584 0.256 0.000 1.050 353 A CA -0.592 51.480 52.037 0.058 0.000 0.724 353 A CB 0.852 19.841 19.000 -0.018 0.000 1.248 353 A HN 0.751 nan 8.150 nan 0.000 0.424 354 I N 2.374 123.010 120.570 0.109 0.000 2.436 354 I HA 0.395 4.602 4.170 0.061 0.000 0.289 354 I C -0.859 174.949 176.117 -0.515 0.000 1.010 354 I CA -0.722 60.457 61.300 -0.202 0.000 1.098 354 I CB 1.881 39.695 38.000 -0.309 0.000 1.266 354 I HN 0.583 nan 8.210 nan 0.000 0.434 355 L N 7.068 127.678 121.223 -1.022 0.000 2.295 355 L HA 0.609 4.986 4.340 0.061 0.000 0.285 355 L C -1.403 174.954 176.870 -0.855 0.000 1.035 355 L CA 0.186 54.392 54.840 -1.057 0.000 0.806 355 L CB 0.767 41.817 42.059 -1.680 0.000 1.214 355 L HN 0.278 nan 8.230 nan 0.000 0.426 356 F N 3.188 122.959 119.950 -0.297 0.000 2.458 356 F HA 0.678 5.242 4.527 0.063 0.000 0.336 356 F C 0.522 176.213 175.800 -0.181 0.000 1.114 356 F CA -0.424 57.458 58.000 -0.197 0.000 0.987 356 F CB 2.122 41.038 39.000 -0.140 0.000 1.130 356 F HN 0.498 nan 8.300 nan 0.000 0.458 357 T N 1.981 116.533 114.554 -0.003 0.000 2.900 357 T HA 0.370 4.757 4.350 0.061 0.000 0.303 357 T C 0.689 175.356 174.700 -0.057 0.000 1.142 357 T CA -0.715 61.355 62.100 -0.050 0.000 1.007 357 T CB 1.392 70.197 68.868 -0.105 0.000 1.156 357 T HN 0.565 nan 8.240 nan 0.000 0.490 358 R N 1.293 121.739 120.500 -0.090 0.000 2.246 358 R HA 0.168 4.545 4.340 0.061 0.000 0.199 358 R C 0.658 176.883 176.300 -0.124 0.000 0.984 358 R CA 0.208 56.215 56.100 -0.156 0.000 1.015 358 R CB -0.073 30.093 30.300 -0.224 0.000 0.930 358 R HN 0.656 nan 8.270 nan 0.000 0.475 359 Q N 1.728 121.473 119.800 -0.091 0.000 2.283 359 Q HA -0.078 4.299 4.340 0.061 0.000 0.301 359 Q C -0.316 175.642 176.000 -0.070 0.000 1.063 359 Q CA 0.356 56.115 55.803 -0.074 0.000 0.952 359 Q CB 0.406 29.104 28.738 -0.066 0.000 1.166 359 Q HN -0.039 nan 8.270 nan 0.000 0.381 360 D N 3.311 123.676 120.400 -0.058 0.000 2.363 360 D HA 0.091 4.768 4.640 0.061 0.000 0.263 360 D C -0.592 175.684 176.300 -0.039 0.000 1.258 360 D CA 0.154 54.126 54.000 -0.048 0.000 0.907 360 D CB 0.243 41.022 40.800 -0.035 0.000 1.107 360 D HN 0.325 nan 8.370 nan 0.000 0.495 361 L N 3.207 124.406 121.223 -0.039 0.000 2.395 361 L HA 0.383 4.760 4.340 0.061 0.000 0.269 361 L C -0.068 176.791 176.870 -0.018 0.000 1.133 361 L CA -0.704 54.117 54.840 -0.031 0.000 0.812 361 L CB 1.180 43.218 42.059 -0.035 0.000 1.125 361 L HN 0.421 nan 8.230 nan 0.000 0.452 362 c N 1.294 119.886 118.600 -0.012 0.000 2.797 362 c HA 0.705 5.312 4.570 0.061 0.000 0.306 362 c C 0.767 174.857 174.090 0.000 0.000 1.207 362 c CA -0.821 55.505 56.329 -0.005 0.000 1.507 362 c CB 1.247 43.754 42.510 -0.005 0.000 2.028 362 c HN 0.958 nan 8.230 nan 0.000 0.475 363 G N 1.017 109.821 108.800 0.005 0.000 2.531 363 G HA2 0.450 4.446 3.960 0.061 0.000 0.281 363 G HA3 0.450 4.446 3.960 0.061 0.000 0.281 363 G C 1.009 175.913 174.900 0.006 0.000 1.382 363 G CA 0.463 45.568 45.100 0.008 0.000 1.045 363 G HN 0.903 nan 8.290 nan 0.000 0.533 364 S N -0.444 115.261 115.700 0.007 0.000 2.368 364 S HA -0.167 4.340 4.470 0.061 0.000 0.224 364 S C 2.170 176.774 174.600 0.007 0.000 1.029 364 S CA 1.671 59.875 58.200 0.006 0.000 0.988 364 S CB -0.540 62.664 63.200 0.006 0.000 0.838 364 S HN 0.733 nan 8.310 nan 0.000 0.462 365 Q N 2.573 122.378 119.800 0.009 0.000 1.857 365 Q HA -0.079 4.297 4.340 0.061 0.000 0.237 365 Q C 1.238 177.243 176.000 0.008 0.000 1.004 365 Q CA 1.866 57.675 55.803 0.010 0.000 0.881 365 Q CB -1.516 27.230 28.738 0.013 0.000 0.946 365 Q HN 0.657 nan 8.270 nan 0.000 0.421 366 T N -3.657 110.902 114.554 0.009 0.000 2.716 366 T HA 0.472 4.859 4.350 0.061 0.000 0.286 366 T C 0.218 174.922 174.700 0.006 0.000 1.052 366 T CA -0.504 61.601 62.100 0.008 0.000 1.024 366 T CB 1.296 70.170 68.868 0.008 0.000 1.349 366 T HN 0.452 nan 8.240 nan 0.000 0.525 367 c N 1.088 119.691 118.600 0.005 0.000 2.589 367 c HA 0.321 4.928 4.570 0.061 0.000 0.307 367 c C 1.537 175.628 174.090 0.002 0.000 1.328 367 c CA -0.501 55.829 56.329 0.001 0.000 1.742 367 c CB -1.889 40.619 42.510 -0.002 0.000 2.037 367 c HN 0.796 nan 8.230 nan 0.000 0.592 368 D N 1.366 121.769 120.400 0.006 0.000 2.218 368 D HA -0.062 4.615 4.640 0.061 0.000 0.204 368 D C 1.085 177.388 176.300 0.005 0.000 0.976 368 D CA 0.996 55.000 54.000 0.006 0.000 0.853 368 D CB -0.255 40.549 40.800 0.007 0.000 0.939 368 D HN 0.409 nan 8.370 nan 0.000 0.481 369 T N 0.769 115.328 114.554 0.008 0.000 2.923 369 T HA 0.025 4.412 4.350 0.061 0.000 0.304 369 T C 1.463 176.163 174.700 0.002 0.000 1.044 369 T CA 0.296 62.403 62.100 0.013 0.000 1.141 369 T CB 0.976 69.853 68.868 0.016 0.000 1.023 369 T HN 0.045 nan 8.240 nan 0.000 0.533 370 L N 1.415 122.642 121.223 0.007 0.000 2.920 370 L HA 0.419 4.796 4.340 0.061 0.000 0.257 370 L C 1.160 178.032 176.870 0.002 0.000 1.150 370 L CA -0.151 54.686 54.840 -0.006 0.000 0.959 370 L CB 0.483 42.537 42.059 -0.010 0.000 1.321 370 L HN 0.871 nan 8.230 nan 0.000 0.555 371 G N -0.013 108.804 108.800 0.029 0.000 2.559 371 G HA2 0.574 4.571 3.960 0.061 0.000 0.291 371 G HA3 0.574 4.571 3.960 0.061 0.000 0.291 371 G C -2.012 172.923 174.900 0.059 0.000 1.424 371 G CA -0.380 44.739 45.100 0.031 0.000 0.786 371 G HN -0.191 nan 8.290 nan 0.000 0.485 372 M N -0.061 119.564 119.600 0.041 0.000 2.414 372 M HA 0.822 5.339 4.480 0.061 0.000 0.287 372 M C -1.008 175.315 176.300 0.038 0.000 1.181 372 M CA -0.085 55.238 55.300 0.038 0.000 0.933 372 M CB 1.935 34.540 32.600 0.009 0.000 1.732 372 M HN 2.004 nan 8.290 nan 0.000 0.486 373 A N 1.909 124.748 122.820 0.030 0.000 2.586 373 A HA 0.782 5.138 4.320 0.061 0.000 0.290 373 A C -1.938 175.637 177.584 -0.014 0.000 1.086 373 A CA -0.812 51.245 52.037 0.032 0.000 0.665 373 A CB 1.224 20.271 19.000 0.078 0.000 1.279 373 A HN 0.701 nan 8.150 nan 0.000 0.423 374 D N 0.083 120.480 120.400 -0.005 0.000 2.272 374 D HA 0.511 5.188 4.640 0.061 0.000 0.247 374 D C -0.584 175.693 176.300 -0.038 0.000 0.990 374 D CA -0.084 53.897 54.000 -0.032 0.000 0.931 374 D CB 2.051 42.842 40.800 -0.014 0.000 1.195 374 D HN 0.234 nan 8.370 nan 0.000 0.477 375 V N 0.699 120.579 119.914 -0.058 0.000 2.432 375 V HA 0.452 4.609 4.120 0.061 0.000 0.275 375 V C 1.203 177.264 176.094 -0.055 0.000 1.043 375 V CA 0.045 62.312 62.300 -0.056 0.000 0.925 375 V CB 0.785 32.568 31.823 -0.067 0.000 0.985 375 V HN 0.924 nan 8.190 nan 0.000 0.466 376 G N 3.984 112.711 108.800 -0.121 0.000 2.160 376 G HA2 -0.257 3.740 3.960 0.061 0.000 0.244 376 G HA3 -0.257 3.740 3.960 0.061 0.000 0.244 376 G C 0.551 175.484 174.900 0.054 0.000 1.022 376 G CA 0.454 45.475 45.100 -0.131 0.000 0.741 376 G HN 1.073 nan 8.290 nan 0.000 0.508 377 T N -3.091 111.451 114.554 -0.021 0.000 3.122 377 T HA 0.365 4.752 4.350 0.061 0.000 0.250 377 T C 2.013 176.725 174.700 0.020 0.000 1.067 377 T CA 0.877 62.989 62.100 0.019 0.000 0.966 377 T CB 1.068 69.933 68.868 -0.005 0.000 1.002 377 T HN 0.657 nan 8.240 nan 0.000 0.542 378 V N 0.775 120.685 119.914 -0.006 0.000 2.469 378 V HA -0.104 4.053 4.120 0.061 0.000 0.251 378 V C 1.696 177.786 176.094 -0.007 0.000 1.064 378 V CA 1.338 63.575 62.300 -0.104 0.000 1.066 378 V CB -0.537 31.042 31.823 -0.407 0.000 0.667 378 V HN 0.760 nan 8.190 nan 0.000 0.461 379 c N 0.673 119.312 118.600 0.065 0.000 2.548 379 c HA 0.341 4.948 4.570 0.061 0.000 0.297 379 c C 0.317 174.434 174.090 0.046 0.000 1.422 379 c CA -0.743 55.620 56.329 0.057 0.000 1.785 379 c CB -1.235 41.313 42.510 0.063 0.000 2.593 379 c HN 0.592 nan 8.230 nan 0.000 0.545 380 D N 0.899 121.320 120.400 0.035 0.000 2.464 380 D HA 0.258 4.935 4.640 0.061 0.000 0.243 380 D C -1.691 174.612 176.300 0.005 0.000 1.104 380 D CA -1.890 52.122 54.000 0.020 0.000 0.883 380 D CB 1.507 42.318 40.800 0.019 0.000 1.050 380 D HN -0.008 nan 8.370 nan 0.000 0.524 381 P HA -0.172 nan 4.420 nan 0.000 0.218 381 P C 1.236 178.511 177.300 -0.042 0.000 1.146 381 P CA 1.180 64.257 63.100 -0.038 0.000 0.820 381 P CB 0.215 31.893 31.700 -0.037 0.000 0.778 382 S N -1.844 113.839 115.700 -0.028 0.000 2.527 382 S HA 0.057 4.563 4.470 0.061 0.000 0.222 382 S C 1.590 176.180 174.600 -0.017 0.000 0.985 382 S CA 0.315 58.498 58.200 -0.028 0.000 0.921 382 S CB -0.370 62.816 63.200 -0.022 0.000 0.772 382 S HN 0.131 nan 8.310 nan 0.000 0.529 383 R N 0.122 120.618 120.500 -0.006 0.000 2.541 383 R HA 0.300 4.676 4.340 0.061 0.000 0.332 383 R C 0.002 176.310 176.300 0.014 0.000 0.951 383 R CA 0.102 56.205 56.100 0.005 0.000 1.136 383 R CB 0.587 30.890 30.300 0.006 0.000 1.449 383 R HN 0.272 nan 8.270 nan 0.000 0.531 384 S N 1.225 116.934 115.700 0.015 0.000 3.036 384 S HA 0.303 4.809 4.470 0.061 0.000 0.301 384 S C -0.622 174.012 174.600 0.058 0.000 1.205 384 S CA -0.245 57.968 58.200 0.021 0.000 0.999 384 S CB -0.347 62.862 63.200 0.014 0.000 1.337 384 S HN 0.271 nan 8.310 nan 0.000 0.515 385 C N 2.562 121.910 119.300 0.080 0.000 3.082 385 C HA 0.743 5.240 4.460 0.061 0.000 0.324 385 C C -0.212 174.871 174.990 0.155 0.000 1.210 385 C CA -0.853 58.272 59.018 0.179 0.000 1.366 385 C CB 1.765 29.627 27.740 0.202 0.000 1.756 385 C HN 0.665 nan 8.230 nan 0.000 0.485 386 S N 0.467 116.262 115.700 0.157 0.000 2.549 386 S HA 0.852 5.358 4.470 0.061 0.000 0.280 386 S C -0.804 173.710 174.600 -0.143 0.000 1.109 386 S CA -0.604 57.606 58.200 0.017 0.000 0.905 386 S CB 1.942 65.129 63.200 -0.020 0.000 1.081 386 S HN 1.153 nan 8.310 nan 0.000 0.477 387 V N 0.576 120.386 119.914 -0.174 0.000 2.656 387 V HA 0.765 4.921 4.120 0.061 0.000 0.307 387 V C -1.293 174.653 176.094 -0.247 0.000 1.051 387 V CA -0.695 61.413 62.300 -0.319 0.000 0.893 387 V CB 1.540 33.213 31.823 -0.249 0.000 0.999 387 V HN 0.715 nan 8.190 nan 0.000 0.426 388 I N 2.753 123.123 120.570 -0.334 0.000 2.499 388 I HA 0.495 4.702 4.170 0.061 0.000 0.288 388 I C -0.026 176.028 176.117 -0.106 0.000 1.048 388 I CA -0.395 60.783 61.300 -0.203 0.000 1.062 388 I CB 1.847 39.690 38.000 -0.262 0.000 1.238 388 I HN 0.959 nan 8.210 nan 0.000 0.426 389 E N 4.131 124.297 120.200 -0.057 0.000 2.257 389 E HA 0.036 4.423 4.350 0.061 0.000 0.278 389 E C -0.684 175.906 176.600 -0.016 0.000 1.049 389 E CA -0.326 56.047 56.400 -0.046 0.000 0.876 389 E CB 0.812 30.479 29.700 -0.055 0.000 1.035 389 E HN 0.455 nan 8.360 nan 0.000 0.419 390 D N 4.191 124.588 120.400 -0.005 0.000 2.402 390 D HA -0.012 4.665 4.640 0.061 0.000 0.235 390 D C -0.380 175.857 176.300 -0.104 0.000 1.226 390 D CA -0.349 53.652 54.000 0.001 0.000 0.918 390 D CB 0.514 41.346 40.800 0.054 0.000 1.043 390 D HN 0.395 nan 8.370 nan 0.000 0.506 391 D N 2.964 123.297 120.400 -0.112 0.000 2.525 391 D HA 0.328 5.005 4.640 0.061 0.000 0.229 391 D C 0.873 177.074 176.300 -0.166 0.000 1.202 391 D CA -0.363 53.530 54.000 -0.179 0.000 0.828 391 D CB -0.141 40.546 40.800 -0.188 0.000 1.008 391 D HN 0.506 nan 8.370 nan 0.000 0.493 392 G N 0.161 108.925 108.800 -0.059 0.000 2.466 392 G HA2 -0.221 3.776 3.960 0.061 0.000 0.316 392 G HA3 -0.221 3.776 3.960 0.061 0.000 0.316 392 G C 0.442 175.333 174.900 -0.016 0.000 1.270 392 G CA -0.324 44.806 45.100 0.051 0.000 0.982 392 G HN 0.199 nan 8.290 nan 0.000 0.506 393 L N 1.357 122.588 121.223 0.013 0.000 2.261 393 L HA -0.135 4.242 4.340 0.061 0.000 0.216 393 L C 3.202 180.049 176.870 -0.038 0.000 1.114 393 L CA 2.079 56.880 54.840 -0.066 0.000 0.777 393 L CB -0.424 41.673 42.059 0.062 0.000 0.910 393 L HN 0.764 nan 8.230 nan 0.000 0.440 394 Q N 0.354 120.099 119.800 -0.093 0.000 2.364 394 Q HA -0.173 4.203 4.340 0.061 0.000 0.209 394 Q C 2.091 178.058 176.000 -0.055 0.000 0.977 394 Q CA 1.461 57.166 55.803 -0.164 0.000 0.885 394 Q CB -0.551 27.549 28.738 -1.063 0.000 0.941 394 Q HN 0.479 nan 8.270 nan 0.000 0.464 395 A N 1.633 124.398 122.820 -0.090 0.000 2.076 395 A HA 0.003 4.359 4.320 0.061 0.000 0.220 395 A C 2.426 180.000 177.584 -0.016 0.000 1.160 395 A CA 1.628 53.648 52.037 -0.029 0.000 0.653 395 A CB -0.642 18.355 19.000 -0.005 0.000 0.801 395 A HN 0.534 nan 8.150 nan 0.000 0.455 396 A N -0.982 121.750 122.820 -0.145 0.000 1.933 396 A HA 0.007 4.364 4.320 0.061 0.000 0.218 396 A C 1.881 179.278 177.584 -0.312 0.000 1.175 396 A CA 1.468 53.331 52.037 -0.289 0.000 0.628 396 A CB -0.668 18.009 19.000 -0.538 0.000 0.814 396 A HN 0.517 nan 8.150 nan 0.000 0.444 397 F N 0.125 120.075 119.950 -0.000 0.000 2.234 397 F HA -0.053 4.510 4.527 0.061 0.000 0.296 397 F C 2.685 178.522 175.800 0.060 0.000 1.089 397 F CA 1.503 59.516 58.000 0.022 0.000 1.343 397 F CB -0.833 38.197 39.000 0.050 0.000 1.040 397 F HN 0.088 nan 8.300 nan 0.000 0.498 398 T N -0.889 113.780 114.554 0.192 0.000 2.746 398 T HA -0.180 4.207 4.350 0.061 0.000 0.267 398 T C 2.007 176.815 174.700 0.180 0.000 1.039 398 T CA 2.012 64.205 62.100 0.155 0.000 1.142 398 T CB -0.635 68.281 68.868 0.081 0.000 0.866 398 T HN 0.236 nan 8.240 nan 0.000 0.444 399 T N 2.014 116.651 114.554 0.139 0.000 2.684 399 T HA -0.058 4.329 4.350 0.061 0.000 0.267 399 T C 2.405 177.227 174.700 0.204 0.000 1.036 399 T CA 1.275 63.465 62.100 0.151 0.000 1.148 399 T CB -0.560 68.423 68.868 0.192 0.000 0.863 399 T HN 0.454 nan 8.240 nan 0.000 0.436 400 A N 0.662 123.612 122.820 0.217 0.000 1.930 400 A HA -0.113 4.244 4.320 0.061 0.000 0.217 400 A C 1.982 179.817 177.584 0.419 0.000 1.175 400 A CA 2.084 54.353 52.037 0.387 0.000 0.627 400 A CB -0.839 18.330 19.000 0.282 0.000 0.815 400 A HN 0.696 nan 8.150 nan 0.000 0.443 401 H N -0.097 119.093 119.070 0.199 0.000 2.321 401 H HA -0.085 4.506 4.556 0.060 0.000 0.300 401 H C 1.924 177.331 175.328 0.131 0.000 1.087 401 H CA 1.896 58.030 56.048 0.143 0.000 1.319 401 H CB 0.086 29.913 29.762 0.108 0.000 1.379 401 H HN 0.358 nan 8.280 nan 0.000 0.501 402 E N 0.551 120.904 120.200 0.256 0.000 2.110 402 E HA -0.129 4.258 4.350 0.061 0.000 0.193 402 E C 2.514 179.213 176.600 0.165 0.000 0.988 402 E CA 0.788 57.321 56.400 0.221 0.000 0.804 402 E CB -0.261 29.559 29.700 0.200 0.000 0.745 402 E HN 0.555 nan 8.360 nan 0.000 0.458 403 L N 0.261 121.604 121.223 0.201 0.000 2.201 403 L HA -0.064 4.313 4.340 0.061 0.000 0.212 403 L C 2.394 179.452 176.870 0.313 0.000 1.105 403 L CA 0.984 55.950 54.840 0.210 0.000 0.775 403 L CB -0.571 41.603 42.059 0.193 0.000 0.913 403 L HN 0.171 nan 8.230 nan 0.000 0.440 404 G N -1.166 107.816 108.800 0.303 0.000 2.404 404 G HA2 -0.247 3.750 3.960 0.061 0.000 0.215 404 G HA3 -0.247 3.750 3.960 0.061 0.000 0.215 404 G C 1.351 176.261 174.900 0.017 0.000 1.174 404 G CA 0.383 45.591 45.100 0.180 0.000 0.780 404 G HN 0.322 nan 8.290 nan 0.000 0.537 405 H N 0.371 119.430 119.070 -0.019 0.000 2.319 405 H HA -0.076 4.517 4.556 0.061 0.000 0.299 405 H C 2.887 178.159 175.328 -0.094 0.000 1.092 405 H CA 1.383 57.383 56.048 -0.080 0.000 1.302 405 H CB -0.749 28.957 29.762 -0.093 0.000 1.373 405 H HN 0.170 nan 8.280 nan 0.000 0.497 406 V N 0.540 120.487 119.914 0.055 0.000 2.453 406 V HA -0.237 3.919 4.120 0.061 0.000 0.252 406 V C 1.848 177.751 176.094 -0.319 0.000 1.068 406 V CA 1.404 63.645 62.300 -0.100 0.000 1.070 406 V CB -0.777 30.985 31.823 -0.102 0.000 0.664 406 V HN 0.211 nan 8.190 nan 0.000 0.461 407 F N 0.048 119.835 119.950 -0.271 0.000 2.731 407 F HA 0.200 4.766 4.527 0.064 0.000 0.304 407 F C 1.408 176.746 175.800 -0.770 0.000 1.133 407 F CA 0.357 58.028 58.000 -0.549 0.000 1.380 407 F CB -0.274 38.558 39.000 -0.279 0.000 1.079 407 F HN 0.239 nan 8.300 nan 0.000 0.550 408 N N 0.207 118.670 118.700 -0.395 0.000 2.850 408 N HA -0.223 4.554 4.740 0.061 0.000 0.249 408 N C -0.349 175.121 175.510 -0.066 0.000 1.060 408 N CA 0.566 53.464 53.050 -0.253 0.000 0.825 408 N CB -1.211 37.064 38.487 -0.352 0.000 1.132 408 N HN 0.196 nan 8.380 nan 0.000 0.564 409 M N 1.051 120.631 119.600 -0.033 0.000 2.162 409 M HA 0.326 4.843 4.480 0.061 0.000 0.356 409 M C -1.889 174.442 176.300 0.053 0.000 1.303 409 M CA -1.246 54.053 55.300 -0.003 0.000 1.116 409 M CB 0.957 33.532 32.600 -0.042 0.000 1.632 409 M HN -0.007 nan 8.290 nan 0.000 0.469 410 P HA 0.226 nan 4.420 nan 0.000 0.284 410 P C -1.036 176.359 177.300 0.159 0.000 1.292 410 P CA -0.423 62.741 63.100 0.106 0.000 0.800 410 P CB 0.489 32.236 31.700 0.079 0.000 1.188 411 H N -0.549 118.636 119.070 0.191 0.000 2.707 411 H HA 0.042 4.634 4.556 0.061 0.000 0.359 411 H C 1.044 176.435 175.328 0.105 0.000 1.113 411 H CA -0.247 55.901 56.048 0.165 0.000 1.422 411 H CB 0.495 30.371 29.762 0.189 0.000 1.443 411 H HN 0.390 nan 8.280 nan 0.000 0.591 412 D N 1.317 121.852 120.400 0.225 0.000 2.310 412 D HA -0.137 4.540 4.640 0.061 0.000 0.212 412 D C 1.268 177.629 176.300 0.102 0.000 0.965 412 D CA 0.880 54.961 54.000 0.136 0.000 0.879 412 D CB -0.015 40.860 40.800 0.125 0.000 0.921 412 D HN 0.684 nan 8.370 nan 0.000 0.510 413 D N 0.240 120.706 120.400 0.110 0.000 2.340 413 D HA 0.031 4.708 4.640 0.061 0.000 0.220 413 D C 0.699 177.046 176.300 0.078 0.000 1.039 413 D CA -0.115 53.930 54.000 0.076 0.000 0.866 413 D CB -0.146 40.689 40.800 0.057 0.000 0.913 413 D HN -0.065 nan 8.370 nan 0.000 0.523 414 A N 0.968 123.847 122.820 0.099 0.000 2.406 414 A HA 0.166 4.523 4.320 0.061 0.000 0.243 414 A C 1.389 179.000 177.584 0.045 0.000 1.082 414 A CA -0.423 51.660 52.037 0.076 0.000 0.786 414 A CB 0.676 19.726 19.000 0.083 0.000 1.029 414 A HN -0.108 nan 8.150 nan 0.000 0.495 415 K N 0.649 121.069 120.400 0.032 0.000 2.097 415 K HA -0.141 4.216 4.320 0.061 0.000 0.205 415 K C 2.031 178.635 176.600 0.006 0.000 1.050 415 K CA 1.733 58.031 56.287 0.017 0.000 0.938 415 K CB -0.310 32.198 32.500 0.015 0.000 0.718 415 K HN 0.894 nan 8.250 nan 0.000 0.442 416 Q N -0.032 119.773 119.800 0.008 0.000 2.437 416 Q HA -0.070 4.307 4.340 0.061 0.000 0.210 416 Q C 1.535 177.514 176.000 -0.035 0.000 0.972 416 Q CA 1.031 56.828 55.803 -0.010 0.000 0.903 416 Q CB -0.609 28.133 28.738 0.007 0.000 0.967 416 Q HN 0.183 nan 8.270 nan 0.000 0.486 417 c N 0.676 119.270 118.600 -0.011 0.000 2.696 417 c HA 0.417 5.023 4.570 0.061 0.000 0.264 417 c C 2.663 176.738 174.090 -0.024 0.000 1.288 417 c CA 0.092 56.410 56.329 -0.019 0.000 1.717 417 c CB -0.754 41.770 42.510 0.023 0.000 1.893 417 c HN 0.656 nan 8.230 nan 0.000 0.577 418 A N 1.951 124.759 122.820 -0.020 0.000 1.883 418 A HA -0.198 4.159 4.320 0.061 0.000 0.217 418 A C 2.320 179.888 177.584 -0.026 0.000 1.186 418 A CA 2.565 54.593 52.037 -0.015 0.000 0.624 418 A CB -0.834 18.160 19.000 -0.010 0.000 0.822 418 A HN 0.668 nan 8.150 nan 0.000 0.444 419 S N -0.432 115.240 115.700 -0.047 0.000 2.406 419 S HA 0.014 4.520 4.470 0.061 0.000 0.228 419 S C 1.785 176.350 174.600 -0.058 0.000 1.020 419 S CA 1.300 59.469 58.200 -0.051 0.000 0.965 419 S CB -0.541 62.620 63.200 -0.065 0.000 0.798 419 S HN 0.407 nan 8.310 nan 0.000 0.488 420 L N 0.925 122.100 121.223 -0.081 0.000 2.162 420 L HA 0.172 4.549 4.340 0.061 0.000 0.205 420 L C 1.117 177.967 176.870 -0.033 0.000 1.086 420 L CA 0.442 55.235 54.840 -0.078 0.000 0.778 420 L CB -0.558 41.425 42.059 -0.128 0.000 0.928 420 L HN 0.232 nan 8.230 nan 0.000 0.446 428 H N 0.832 119.811 119.070 -0.151 0.000 2.771 428 H HA 0.477 5.069 4.556 0.061 0.000 0.344 428 H C 1.024 176.226 175.328 -0.210 0.000 1.260 428 H CA -0.603 55.326 56.048 -0.198 0.000 1.276 428 H CB 0.538 30.227 29.762 -0.122 0.000 1.881 428 H HN 0.174 nan 8.280 nan 0.000 0.615 429 M N 0.394 119.880 119.600 -0.190 0.000 2.149 429 M HA -0.088 4.428 4.480 0.061 0.000 0.261 429 M C 1.251 177.597 176.300 0.078 0.000 1.064 429 M CA 1.572 56.709 55.300 -0.271 0.000 1.102 429 M CB -0.326 31.708 32.600 -0.944 0.000 1.369 429 M HN 0.436 nan 8.290 nan 0.000 0.408 430 M N -0.507 119.175 119.600 0.137 0.000 2.505 430 M HA 0.226 4.742 4.480 0.061 0.000 0.230 430 M C 0.458 176.899 176.300 0.236 0.000 1.153 430 M CA -0.431 55.013 55.300 0.240 0.000 0.997 430 M CB -1.610 31.085 32.600 0.158 0.000 1.606 430 M HN 0.007 nan 8.290 nan 0.000 0.481 431 A N 1.095 123.973 122.820 0.097 0.000 2.565 431 A HA 0.174 4.531 4.320 0.061 0.000 0.237 431 A C 1.494 178.983 177.584 -0.160 0.000 1.053 431 A CA 0.613 52.637 52.037 -0.021 0.000 0.755 431 A CB 0.133 19.083 19.000 -0.083 0.000 0.980 431 A HN 0.645 nan 8.150 nan 0.000 0.506 432 S N 2.430 117.994 115.700 -0.226 0.000 2.440 432 S HA -0.077 4.430 4.470 0.061 0.000 0.240 432 S C 0.812 175.216 174.600 -0.327 0.000 1.014 432 S CA 1.554 59.494 58.200 -0.433 0.000 0.980 432 S CB -0.432 62.662 63.200 -0.178 0.000 0.775 432 S HN 0.697 nan 8.310 nan 0.000 0.499 438 D N 2.058 122.278 120.400 -0.301 0.000 2.441 438 D HA 0.235 4.911 4.640 0.061 0.000 0.221 438 D C 0.809 176.987 176.300 -0.203 0.000 1.156 438 D CA 0.073 53.954 54.000 -0.197 0.000 0.896 438 D CB 0.653 41.320 40.800 -0.221 0.000 1.028 438 D HN 0.452 nan 8.370 nan 0.000 0.509 439 H N 0.634 119.625 119.070 -0.132 0.000 2.561 439 H HA -0.059 4.533 4.556 0.061 0.000 0.278 439 H C 2.028 177.328 175.328 -0.047 0.000 1.014 439 H CA 1.330 57.320 56.048 -0.097 0.000 1.211 439 H CB 0.343 30.080 29.762 -0.041 0.000 1.365 439 H HN 0.347 nan 8.280 nan 0.000 0.594 440 S N -0.770 114.966 115.700 0.060 0.000 2.470 440 S HA -0.039 4.468 4.470 0.061 0.000 0.225 440 S C 1.089 175.720 174.600 0.052 0.000 1.006 440 S CA 0.348 58.608 58.200 0.099 0.000 0.934 440 S CB 0.457 63.701 63.200 0.074 0.000 0.778 440 S HN 0.310 nan 8.310 nan 0.000 0.517 441 Q N 0.557 120.290 119.800 -0.112 0.000 3.976 441 Q HA 0.329 4.706 4.340 0.061 0.000 0.198 441 Q C -2.508 173.392 176.000 -0.167 0.000 0.817 441 Q CA -1.149 54.577 55.803 -0.128 0.000 0.819 441 Q CB 1.477 30.263 28.738 0.080 0.000 1.556 441 Q HN 0.167 nan 8.270 nan 0.000 0.416 442 P HA -0.137 nan 4.420 nan 0.000 0.219 442 P C -0.409 176.570 177.300 -0.535 0.000 1.146 442 P CA 1.133 63.894 63.100 -0.565 0.000 0.808 442 P CB 0.153 31.340 31.700 -0.856 0.000 0.779 443 W N 1.057 122.225 121.300 -0.220 0.000 2.469 443 W HA 0.355 5.051 4.660 0.059 0.000 0.320 443 W C 0.911 177.148 176.519 -0.469 0.000 1.086 443 W CA -0.697 56.495 57.345 -0.256 0.000 1.211 443 W CB 0.760 30.077 29.460 -0.238 0.000 1.298 443 W HN -0.191 nan 8.180 nan 0.000 0.525 444 S N 2.404 117.934 115.700 -0.282 0.000 2.603 444 S HA 0.279 4.785 4.470 0.061 0.000 0.268 444 S C -1.719 172.778 174.600 -0.172 0.000 1.317 444 S CA -0.988 56.904 58.200 -0.513 0.000 1.012 444 S CB 1.455 64.514 63.200 -0.235 0.000 0.926 444 S HN 0.281 nan 8.310 nan 0.000 0.539 445 P HA -0.098 nan 4.420 nan 0.000 0.217 445 P C 1.636 178.949 177.300 0.022 0.000 1.151 445 P CA 0.917 63.998 63.100 -0.032 0.000 0.849 445 P CB -0.227 31.458 31.700 -0.025 0.000 0.787 446 c N -1.214 117.390 118.600 0.005 0.000 2.446 446 c HA -0.086 4.520 4.570 0.061 0.000 0.277 446 c C 2.853 176.992 174.090 0.082 0.000 1.275 446 c CA 1.639 57.991 56.329 0.037 0.000 1.727 446 c CB -1.687 40.834 42.510 0.019 0.000 2.010 446 c HN 0.196 nan 8.230 nan 0.000 0.486 447 S N 0.696 116.427 115.700 0.051 0.000 2.368 447 S HA -0.057 4.449 4.470 0.061 0.000 0.224 447 S C 2.190 176.757 174.600 -0.056 0.000 1.029 447 S CA 1.296 59.511 58.200 0.025 0.000 0.988 447 S CB -0.552 62.718 63.200 0.117 0.000 0.838 447 S HN 0.806 nan 8.310 nan 0.000 0.462 448 A N 0.415 123.209 122.820 -0.044 0.000 1.940 448 A HA -0.159 4.198 4.320 0.061 0.000 0.219 448 A C 1.964 179.540 177.584 -0.013 0.000 1.176 448 A CA 1.657 53.646 52.037 -0.079 0.000 0.631 448 A CB -0.884 18.093 19.000 -0.037 0.000 0.814 448 A HN 0.595 nan 8.150 nan 0.000 0.446 449 Y N -0.416 119.853 120.300 -0.051 0.000 2.184 449 Y HA -0.152 4.434 4.550 0.061 0.000 0.290 449 Y C 2.382 178.282 175.900 -0.000 0.000 1.129 449 Y CA 1.983 60.071 58.100 -0.019 0.000 1.144 449 Y CB -0.133 38.324 38.460 -0.006 0.000 0.995 449 Y HN 0.193 nan 8.280 nan 0.000 0.513 450 M N -0.438 119.293 119.600 0.219 0.000 2.175 450 M HA -0.152 4.364 4.480 0.061 0.000 0.264 450 M C 2.362 178.711 176.300 0.082 0.000 1.063 450 M CA 1.385 56.788 55.300 0.171 0.000 1.119 450 M CB -1.069 31.611 32.600 0.135 0.000 1.377 450 M HN 0.489 nan 8.290 nan 0.000 0.415 451 I N -0.022 120.543 120.570 -0.008 0.000 2.353 451 I HA -0.219 3.988 4.170 0.061 0.000 0.248 451 I C 1.912 178.052 176.117 0.038 0.000 1.119 451 I CA 1.138 62.429 61.300 -0.015 0.000 1.417 451 I CB 0.003 37.853 38.000 -0.249 0.000 1.078 451 I HN 0.227 nan 8.210 nan 0.000 0.421 452 T N 0.415 114.932 114.554 -0.060 0.000 2.684 452 T HA -0.166 4.220 4.350 0.061 0.000 0.267 452 T C 2.002 176.669 174.700 -0.054 0.000 1.036 452 T CA 1.898 63.949 62.100 -0.081 0.000 1.148 452 T CB -0.297 68.477 68.868 -0.157 0.000 0.863 452 T HN 0.367 nan 8.240 nan 0.000 0.436 453 S N 1.043 116.682 115.700 -0.101 0.000 2.359 453 S HA -0.082 4.425 4.470 0.061 0.000 0.224 453 S C 1.648 176.314 174.600 0.110 0.000 1.035 453 S CA 1.151 59.320 58.200 -0.052 0.000 1.018 453 S CB -0.610 62.557 63.200 -0.054 0.000 0.876 453 S HN 0.521 nan 8.310 nan 0.000 0.448 454 F N 2.189 122.165 119.950 0.044 0.000 2.095 454 F HA -0.139 4.424 4.527 0.060 0.000 0.298 454 F C 1.889 177.775 175.800 0.143 0.000 1.104 454 F CA 1.400 59.481 58.000 0.135 0.000 1.232 454 F CB -0.271 38.817 39.000 0.146 0.000 0.987 454 F HN 0.097 nan 8.300 nan 0.000 0.475 455 L N -0.178 121.183 121.223 0.230 0.000 2.027 455 L HA -0.211 4.166 4.340 0.061 0.000 0.206 455 L C 2.010 178.864 176.870 -0.026 0.000 1.074 455 L CA 1.499 56.393 54.840 0.090 0.000 0.745 455 L CB -0.827 41.314 42.059 0.138 0.000 0.898 455 L HN 0.069 nan 8.230 nan 0.000 0.433 456 D N -0.047 120.339 120.400 -0.024 0.000 2.219 456 D HA -0.137 4.540 4.640 0.061 0.000 0.205 456 D C 1.677 177.925 176.300 -0.088 0.000 0.970 456 D CA 0.977 54.943 54.000 -0.056 0.000 0.851 456 D CB -0.312 40.452 40.800 -0.060 0.000 0.943 456 D HN 0.397 nan 8.370 nan 0.000 0.488 457 N N -0.631 118.009 118.700 -0.100 0.000 2.515 457 N HA 0.090 4.866 4.740 0.061 0.000 0.185 457 N C 1.060 176.355 175.510 -0.357 0.000 1.109 457 N CA 0.477 53.429 53.050 -0.162 0.000 0.903 457 N CB 0.597 39.047 38.487 -0.061 0.000 0.969 457 N HN 0.179 nan 8.380 nan 0.000 0.450 458 G N 0.335 108.940 108.800 -0.326 0.000 2.179 458 G HA2 -0.214 3.783 3.960 0.061 0.000 0.220 458 G HA3 -0.214 3.783 3.960 0.061 0.000 0.220 458 G C 0.398 175.065 174.900 -0.388 0.000 0.990 458 G CA -0.316 44.589 45.100 -0.326 0.000 0.646 458 G HN 0.443 nan 8.290 nan 0.000 0.517 459 H N 0.375 119.205 119.070 -0.400 0.000 2.548 459 H HA 0.238 4.831 4.556 0.062 0.000 0.265 459 H C 2.208 177.276 175.328 -0.433 0.000 0.969 459 H CA 1.069 56.775 56.048 -0.569 0.000 1.155 459 H CB 0.461 29.534 29.762 -1.149 0.000 1.394 459 H HN 0.452 nan 8.280 nan 0.000 0.570 460 G N 0.280 108.998 108.800 -0.137 0.000 3.820 460 G HA2 0.009 4.005 3.960 0.061 0.000 0.293 460 G HA3 0.009 4.005 3.960 0.061 0.000 0.293 460 G C 1.128 176.066 174.900 0.063 0.000 1.152 460 G CA -0.294 44.857 45.100 0.084 0.000 0.921 460 G HN 0.327 nan 8.290 nan 0.000 0.544 461 E N -0.181 120.022 120.200 0.006 0.000 2.204 461 E HA -0.161 4.226 4.350 0.061 0.000 0.194 461 E C 2.426 179.050 176.600 0.039 0.000 0.989 461 E CA 1.446 57.851 56.400 0.008 0.000 0.824 461 E CB -0.137 29.546 29.700 -0.030 0.000 0.756 461 E HN 0.543 nan 8.360 nan 0.000 0.477 462 c N -0.406 118.225 118.600 0.053 0.000 2.437 462 c HA 0.090 4.696 4.570 0.061 0.000 0.283 462 c C 1.992 176.148 174.090 0.110 0.000 1.424 462 c CA -0.235 56.136 56.329 0.070 0.000 1.782 462 c CB -1.162 41.396 42.510 0.081 0.000 1.833 462 c HN 0.316 nan 8.230 nan 0.000 0.532 463 L N 0.079 121.380 121.223 0.131 0.000 2.612 463 L HA 0.149 4.526 4.340 0.061 0.000 0.230 463 L C 2.288 179.292 176.870 0.222 0.000 1.140 463 L CA 0.165 55.116 54.840 0.184 0.000 0.896 463 L CB -0.498 41.683 42.059 0.203 0.000 1.065 463 L HN 0.265 nan 8.230 nan 0.000 0.447 464 M N -0.398 119.305 119.600 0.172 0.000 2.476 464 M HA 0.051 4.568 4.480 0.061 0.000 0.262 464 M C 0.538 176.964 176.300 0.210 0.000 1.111 464 M CA 0.574 55.983 55.300 0.183 0.000 1.127 464 M CB -0.579 32.081 32.600 0.100 0.000 1.376 464 M HN 0.271 nan 8.290 nan 0.000 0.465 465 D N 1.522 122.008 120.400 0.142 0.000 2.302 465 D HA 0.154 4.831 4.640 0.061 0.000 0.248 465 D C -0.318 175.942 176.300 -0.067 0.000 1.094 465 D CA -0.114 53.914 54.000 0.046 0.000 0.897 465 D CB 1.400 42.211 40.800 0.018 0.000 1.200 465 D HN 0.017 nan 8.370 nan 0.000 0.429 466 K N 1.884 122.136 120.400 -0.247 0.000 2.355 466 K HA 0.184 4.541 4.320 0.061 0.000 0.270 466 K C -1.924 174.524 176.600 -0.253 0.000 1.003 466 K CA -1.143 54.831 56.287 -0.522 0.000 0.957 466 K CB 0.404 32.661 32.500 -0.405 0.000 0.939 466 K HN 0.461 nan 8.250 nan 0.000 0.482 467 P HA 0.018 nan 4.420 nan 0.000 0.272 467 P C -1.206 176.058 177.300 -0.059 0.000 1.223 467 P CA -0.104 62.953 63.100 -0.072 0.000 0.784 467 P CB 0.612 32.303 31.700 -0.016 0.000 0.923 468 Q N 1.557 121.346 119.800 -0.019 0.000 2.348 468 Q HA 0.262 4.639 4.340 0.061 0.000 0.265 468 Q C -0.385 175.619 176.000 0.006 0.000 0.998 468 Q CA -0.689 55.107 55.803 -0.011 0.000 0.831 468 Q CB 0.644 29.379 28.738 -0.005 0.000 1.251 468 Q HN 0.328 nan 8.270 nan 0.000 0.456 469 N N 1.235 119.938 118.700 0.006 0.000 2.696 469 N HA -0.111 4.665 4.740 0.061 0.000 0.256 469 N C -2.513 173.010 175.510 0.022 0.000 1.031 469 N CA 0.391 53.450 53.050 0.015 0.000 0.730 469 N CB -1.297 37.199 38.487 0.016 0.000 0.894 469 N HN 0.526 nan 8.380 nan 0.000 0.544 470 P HA 0.150 nan 4.420 nan 0.000 0.269 470 P C 0.742 178.062 177.300 0.033 0.000 1.215 470 P CA -0.239 62.882 63.100 0.036 0.000 0.780 470 P CB 0.824 32.555 31.700 0.052 0.000 0.898 471 I N 1.430 122.015 120.570 0.025 0.000 2.505 471 I HA 0.015 4.221 4.170 0.061 0.000 0.287 471 I C 1.429 177.565 176.117 0.032 0.000 1.104 471 I CA 0.019 61.331 61.300 0.019 0.000 1.387 471 I CB -0.097 37.900 38.000 -0.005 0.000 1.404 471 I HN 0.387 nan 8.210 nan 0.000 0.528 472 Q N 6.748 126.570 119.800 0.037 0.000 2.263 472 Q HA 0.154 4.530 4.340 0.061 0.000 0.289 472 Q C -0.887 175.139 176.000 0.044 0.000 1.061 472 Q CA -0.082 55.748 55.803 0.045 0.000 0.927 472 Q CB 0.646 29.410 28.738 0.043 0.000 1.154 472 Q HN 0.570 nan 8.270 nan 0.000 0.378 473 L N 6.491 127.747 121.223 0.055 0.000 2.395 473 L HA 0.421 4.797 4.340 0.061 0.000 0.269 473 L C -1.738 175.149 176.870 0.027 0.000 1.133 473 L CA -2.187 52.681 54.840 0.045 0.000 0.812 473 L CB 0.599 42.704 42.059 0.077 0.000 1.125 473 L HN 0.676 nan 8.230 nan 0.000 0.452 474 P HA 0.040 nan 4.420 nan 0.000 0.268 474 P C 0.324 177.636 177.300 0.020 0.000 1.204 474 P CA -0.130 62.977 63.100 0.013 0.000 0.768 474 P CB 1.007 32.683 31.700 -0.040 0.000 0.842 475 G N 2.019 110.843 108.800 0.039 0.000 2.744 475 G HA2 -0.016 3.981 3.960 0.061 0.000 0.211 475 G HA3 -0.016 3.981 3.960 0.061 0.000 0.211 475 G C 0.122 175.049 174.900 0.044 0.000 1.146 475 G CA -0.048 45.076 45.100 0.040 0.000 0.787 475 G HN 0.409 nan 8.290 nan 0.000 0.534 476 D N 0.476 120.909 120.400 0.054 0.000 2.362 476 D HA 0.256 4.932 4.640 0.061 0.000 0.242 476 D C 0.792 177.111 176.300 0.030 0.000 1.132 476 D CA -0.249 53.791 54.000 0.066 0.000 0.907 476 D CB 1.337 42.188 40.800 0.085 0.000 1.195 476 D HN -0.021 nan 8.370 nan 0.000 0.429 477 L N 2.873 124.098 121.223 0.004 0.000 2.483 477 L HA 0.048 4.425 4.340 0.061 0.000 0.276 477 L C -0.906 175.962 176.870 -0.003 0.000 1.213 477 L CA -1.201 53.602 54.840 -0.061 0.000 0.843 477 L CB 0.250 42.165 42.059 -0.241 0.000 1.107 477 L HN 0.275 nan 8.230 nan 0.000 0.487 478 P HA -0.141 nan 4.420 nan 0.000 0.218 478 P C 1.301 178.702 177.300 0.168 0.000 1.148 478 P CA 1.414 64.576 63.100 0.103 0.000 0.822 478 P CB 0.093 31.860 31.700 0.112 0.000 0.784 479 G N -0.736 108.140 108.800 0.128 0.000 2.509 479 G HA2 -0.174 3.823 3.960 0.061 0.000 0.218 479 G HA3 -0.174 3.823 3.960 0.061 0.000 0.218 479 G C 1.424 176.416 174.900 0.154 0.000 1.124 479 G CA 0.971 46.169 45.100 0.163 0.000 0.776 479 G HN 0.195 nan 8.290 nan 0.000 0.547 480 T N 0.919 115.547 114.554 0.124 0.000 2.821 480 T HA -0.079 4.308 4.350 0.061 0.000 0.267 480 T C 2.769 177.491 174.700 0.037 0.000 1.046 480 T CA 1.553 63.733 62.100 0.133 0.000 1.139 480 T CB -0.103 68.859 68.868 0.156 0.000 0.871 480 T HN 0.302 nan 8.240 nan 0.000 0.454 481 S N -0.441 115.223 115.700 -0.060 0.000 2.446 481 S HA 0.140 4.646 4.470 0.061 0.000 0.225 481 S C -0.042 174.316 174.600 -0.404 0.000 1.016 481 S CA 0.337 58.348 58.200 -0.314 0.000 0.943 481 S CB 0.002 62.876 63.200 -0.543 0.000 0.786 481 S HN 0.547 nan 8.310 nan 0.000 0.508 482 Y N 2.195 122.608 120.300 0.187 0.000 2.329 482 Y HA 0.342 4.929 4.550 0.062 0.000 0.328 482 Y C -0.487 175.471 175.900 0.097 0.000 0.992 482 Y CA -1.852 56.358 58.100 0.183 0.000 1.151 482 Y CB 1.029 39.703 38.460 0.356 0.000 1.150 482 Y HN 0.097 nan 8.280 nan 0.000 0.450 483 D N 1.196 121.697 120.400 0.169 0.000 2.433 483 D HA 0.318 4.994 4.640 0.061 0.000 0.255 483 D C 1.226 177.486 176.300 -0.066 0.000 1.226 483 D CA -0.201 53.831 54.000 0.054 0.000 1.015 483 D CB 0.794 41.611 40.800 0.030 0.000 1.091 483 D HN 0.499 nan 8.370 nan 0.000 0.527 484 A N 0.422 123.103 122.820 -0.231 0.000 1.917 484 A HA -0.284 4.072 4.320 0.061 0.000 0.219 484 A C 1.893 179.286 177.584 -0.319 0.000 1.182 484 A CA 1.697 53.425 52.037 -0.515 0.000 0.633 484 A CB -0.933 17.353 19.000 -1.191 0.000 0.819 484 A HN 0.608 nan 8.150 nan 0.000 0.448 485 N N -0.319 118.270 118.700 -0.185 0.000 2.120 485 N HA -0.138 4.638 4.740 0.061 0.000 0.188 485 N C 1.801 177.204 175.510 -0.178 0.000 1.024 485 N CA 1.261 54.247 53.050 -0.107 0.000 0.852 485 N CB -0.446 38.008 38.487 -0.055 0.000 1.003 485 N HN 0.378 nan 8.380 nan 0.000 0.424 486 R N 1.393 121.758 120.500 -0.225 0.000 2.081 486 R HA -0.045 4.332 4.340 0.061 0.000 0.235 486 R C 2.172 177.984 176.300 -0.813 0.000 1.131 486 R CA 0.957 56.765 56.100 -0.488 0.000 0.960 486 R CB -0.795 29.328 30.300 -0.296 0.000 0.856 486 R HN 0.525 nan 8.270 nan 0.000 0.436 487 Q N -0.235 119.336 119.800 -0.382 0.000 2.112 487 Q HA -0.179 4.198 4.340 0.061 0.000 0.206 487 Q C 2.393 178.322 176.000 -0.118 0.000 0.987 487 Q CA 1.799 57.514 55.803 -0.148 0.000 0.858 487 Q CB -0.307 28.412 28.738 -0.031 0.000 0.905 487 Q HN 0.328 nan 8.270 nan 0.000 0.420 488 c N 0.503 119.037 118.600 -0.110 0.000 2.440 488 c HA -0.133 4.473 4.570 0.061 0.000 0.278 488 c C 2.558 176.671 174.090 0.037 0.000 1.295 488 c CA 0.674 57.031 56.329 0.046 0.000 1.738 488 c CB -0.770 41.788 42.510 0.081 0.000 1.987 488 c HN 0.535 nan 8.230 nan 0.000 0.492 489 Q N -0.309 119.416 119.800 -0.124 0.000 2.084 489 Q HA -0.153 4.224 4.340 0.061 0.000 0.202 489 Q C 1.914 177.949 176.000 0.059 0.000 0.978 489 Q CA 1.664 57.413 55.803 -0.091 0.000 0.844 489 Q CB -0.298 28.294 28.738 -0.244 0.000 0.898 489 Q HN 0.751 nan 8.270 nan 0.000 0.426 490 F N -0.354 119.624 119.950 0.048 0.000 2.216 490 F HA -0.172 4.393 4.527 0.063 0.000 0.300 490 F C 2.247 177.964 175.800 -0.138 0.000 1.085 490 F CA 0.762 58.773 58.000 0.017 0.000 1.326 490 F CB 0.079 39.072 39.000 -0.012 0.000 1.027 490 F HN 0.071 nan 8.300 nan 0.000 0.497 491 T N -1.441 113.089 114.554 -0.040 0.000 3.010 491 T HA 0.043 4.429 4.350 0.061 0.000 0.252 491 T C 0.909 175.273 174.700 -0.561 0.000 1.047 491 T CA 0.729 62.582 62.100 -0.412 0.000 1.140 491 T CB -0.158 68.310 68.868 -0.666 0.000 0.885 491 T HN 0.120 nan 8.240 nan 0.000 0.464 492 F N 1.037 121.002 119.950 0.025 0.000 2.683 492 F HA 0.503 5.067 4.527 0.063 0.000 0.306 492 F C 1.255 177.078 175.800 0.039 0.000 1.102 492 F CA -0.355 57.655 58.000 0.017 0.000 1.244 492 F CB 0.809 39.814 39.000 0.008 0.000 1.029 492 F HN 0.293 nan 8.300 nan 0.000 0.545 493 G N 1.672 110.596 108.800 0.207 0.000 2.699 493 G HA2 -0.232 3.764 3.960 0.061 0.000 0.686 493 G HA3 -0.232 3.764 3.960 0.061 0.000 0.686 493 G C 0.585 175.562 174.900 0.128 0.000 1.301 493 G CA -0.200 45.030 45.100 0.217 0.000 0.816 493 G HN 0.477 nan 8.290 nan 0.000 0.595 494 E N -0.461 119.770 120.200 0.051 0.000 2.333 494 E HA -0.105 4.282 4.350 0.061 0.000 0.198 494 E C 1.043 177.626 176.600 -0.028 0.000 1.007 494 E CA 1.421 57.790 56.400 -0.051 0.000 0.845 494 E CB 0.017 29.638 29.700 -0.132 0.000 0.766 494 E HN 0.414 nan 8.360 nan 0.000 0.507 495 D N 0.977 121.381 120.400 0.006 0.000 2.317 495 D HA -0.002 4.674 4.640 0.061 0.000 0.211 495 D C 0.470 176.778 176.300 0.013 0.000 0.966 495 D CA 0.421 54.423 54.000 0.004 0.000 0.876 495 D CB 0.192 40.999 40.800 0.011 0.000 0.927 495 D HN 0.053 nan 8.370 nan 0.000 0.519 496 S N 0.420 116.144 115.700 0.041 0.000 2.565 496 S HA 0.274 4.780 4.470 0.061 0.000 0.276 496 S C 0.018 174.634 174.600 0.028 0.000 1.326 496 S CA -0.443 57.789 58.200 0.052 0.000 1.045 496 S CB 0.512 63.801 63.200 0.148 0.000 0.918 496 S HN 0.123 nan 8.310 nan 0.000 0.505 497 K N 3.203 123.618 120.400 0.025 0.000 2.439 497 K HA 0.342 4.699 4.320 0.061 0.000 0.260 497 K C -0.684 175.957 176.600 0.069 0.000 1.032 497 K CA -0.991 55.313 56.287 0.028 0.000 0.882 497 K CB 0.671 33.178 32.500 0.012 0.000 1.420 497 K HN 0.770 nan 8.250 nan 0.000 0.455 498 H N 0.068 119.106 119.070 -0.053 0.000 2.928 498 H HA 0.020 4.612 4.556 0.061 0.000 0.338 498 H C -0.945 174.378 175.328 -0.008 0.000 1.047 498 H CA -0.129 55.882 56.048 -0.063 0.000 1.435 498 H CB 0.739 30.420 29.762 -0.135 0.000 1.428 498 H HN 0.561 nan 8.280 nan 0.000 0.590 499 c N 9.775 128.212 118.600 -0.272 0.000 2.223 499 c HA 0.265 4.872 4.570 0.061 0.000 0.324 499 c C -1.812 171.979 174.090 -0.499 0.000 1.196 499 c CA -1.591 54.580 56.329 -0.263 0.000 1.628 499 c CB -0.897 41.588 42.510 -0.041 0.000 2.229 499 c HN 0.811 nan 8.230 nan 0.000 0.486 506 c N 0.853 118.413 118.600 -1.733 0.000 5.883 506 c HA -0.272 4.335 4.570 0.061 0.000 0.327 506 c C 2.754 176.570 174.090 -0.457 0.000 2.424 506 c CA 2.189 57.786 56.329 -1.222 0.000 2.187 506 c CB -2.450 39.706 42.510 -0.590 0.000 3.226 506 c HN 1.637 nan 8.230 nan 0.000 0.268 507 S N -0.849 114.712 115.700 -0.233 0.000 2.436 507 S HA 0.183 4.690 4.470 0.061 0.000 0.228 507 S C 0.480 175.137 174.600 0.096 0.000 1.014 507 S CA 1.644 59.821 58.200 -0.039 0.000 0.950 507 S CB 0.031 63.217 63.200 -0.024 0.000 0.784 507 S HN 0.775 nan 8.310 nan 0.000 0.504 508 T N 1.959 116.656 114.554 0.239 0.000 3.237 508 T HA 0.444 4.831 4.350 0.061 0.000 0.319 508 T C -1.563 173.440 174.700 0.504 0.000 1.037 508 T CA -0.584 61.685 62.100 0.281 0.000 1.048 508 T CB 1.760 70.737 68.868 0.182 0.000 1.081 508 T HN 0.220 nan 8.240 nan 0.000 0.455 509 L N 3.780 125.219 121.223 0.361 0.000 2.283 509 L HA 0.603 4.979 4.340 0.061 0.000 0.287 509 L C -1.363 175.585 176.870 0.129 0.000 1.073 509 L CA -0.180 54.813 54.840 0.254 0.000 0.822 509 L CB 0.004 42.091 42.059 0.046 0.000 1.186 509 L HN 0.658 nan 8.230 nan 0.000 0.436 510 W N 4.831 126.261 121.300 0.216 0.000 2.469 510 W HA 0.607 5.304 4.660 0.063 0.000 0.320 510 W C -0.448 176.110 176.519 0.066 0.000 1.086 510 W CA -0.251 57.155 57.345 0.101 0.000 1.211 510 W CB 1.621 31.112 29.460 0.051 0.000 1.298 510 W HN 0.477 nan 8.180 nan 0.000 0.525 511 c N 1.313 120.048 118.600 0.226 0.000 2.779 511 c HA 0.677 5.284 4.570 0.061 0.000 0.314 511 c C 0.573 174.643 174.090 -0.033 0.000 1.231 511 c CA -0.822 55.562 56.329 0.092 0.000 1.652 511 c CB 1.204 43.804 42.510 0.151 0.000 2.198 511 c HN 0.684 nan 8.230 nan 0.000 0.483 512 T N -0.008 114.524 114.554 -0.036 0.000 2.913 512 T HA 0.639 5.025 4.350 0.061 0.000 0.297 512 T C 0.172 174.802 174.700 -0.117 0.000 1.029 512 T CA -0.046 62.016 62.100 -0.063 0.000 1.104 512 T CB 1.213 70.058 68.868 -0.037 0.000 0.964 512 T HN 1.147 nan 8.240 nan 0.000 0.532 519 L N 5.788 126.985 121.223 -0.042 0.000 2.418 519 L HA 0.566 4.942 4.340 0.061 0.000 0.274 519 L C -0.406 176.431 176.870 -0.055 0.000 1.135 519 L CA 0.727 55.536 54.840 -0.051 0.000 0.870 519 L CB 0.910 42.931 42.059 -0.063 0.000 1.154 519 L HN 0.468 nan 8.230 nan 0.000 0.462 520 V N 5.101 124.985 119.914 -0.049 0.000 2.448 520 V HA 0.524 4.681 4.120 0.061 0.000 0.295 520 V C -0.185 175.882 176.094 -0.045 0.000 1.025 520 V CA -0.535 61.739 62.300 -0.044 0.000 0.859 520 V CB 1.298 33.098 31.823 -0.038 0.000 0.988 520 V HN 0.923 nan 8.190 nan 0.000 0.431 521 c N 4.298 122.888 118.600 -0.017 0.000 2.802 521 c HA 0.863 5.470 4.570 0.061 0.000 0.307 521 c C -0.388 173.826 174.090 0.207 0.000 1.222 521 c CA -0.697 55.665 56.329 0.055 0.000 1.580 521 c CB 1.992 44.522 42.510 0.032 0.000 2.119 521 c HN 1.025 nan 8.230 nan 0.000 0.479 522 Q N 0.315 120.216 119.800 0.168 0.000 2.511 522 Q HA 0.823 5.200 4.340 0.061 0.000 0.289 522 Q C -1.439 174.364 176.000 -0.328 0.000 1.021 522 Q CA -0.429 55.322 55.803 -0.085 0.000 0.785 522 Q CB 2.268 30.735 28.738 -0.452 0.000 1.472 522 Q HN 0.601 nan 8.270 nan 0.000 0.411 523 T N -0.342 113.900 114.554 -0.520 0.000 2.982 523 T HA 0.332 4.719 4.350 0.061 0.000 0.321 523 T C -0.627 173.918 174.700 -0.258 0.000 1.229 523 T CA -0.589 61.180 62.100 -0.551 0.000 1.044 523 T CB 1.513 69.469 68.868 -1.519 0.000 1.184 523 T HN 0.596 nan 8.240 nan 0.000 0.477 524 K N 1.982 122.390 120.400 0.013 0.000 2.417 524 K HA 0.094 4.451 4.320 0.061 0.000 0.196 524 K C 0.160 176.890 176.600 0.216 0.000 1.023 524 K CA -0.035 56.327 56.287 0.125 0.000 1.122 524 K CB -0.095 32.483 32.500 0.130 0.000 0.850 524 K HN 0.769 nan 8.250 nan 0.000 0.521 525 H N -1.306 117.735 119.070 -0.048 0.000 3.109 525 H HA -0.172 4.421 4.556 0.061 0.000 0.245 525 H C -0.425 174.838 175.328 -0.107 0.000 1.187 525 H CA 0.629 56.609 56.048 -0.114 0.000 1.136 525 H CB -2.126 27.549 29.762 -0.144 0.000 1.243 525 H HN 0.090 nan 8.280 nan 0.000 0.328 526 F N 1.098 121.050 119.950 0.004 0.000 2.399 526 F HA 0.373 4.937 4.527 0.063 0.000 0.328 526 F C -1.525 174.309 175.800 0.056 0.000 1.084 526 F CA -2.065 55.932 58.000 -0.004 0.000 1.053 526 F CB 0.797 39.785 39.000 -0.021 0.000 1.209 526 F HN -0.204 nan 8.300 nan 0.000 0.502 527 P HA -0.067 nan 4.420 nan 0.000 0.271 527 P C -0.947 176.585 177.300 0.387 0.000 1.233 527 P CA -0.270 62.969 63.100 0.231 0.000 0.789 527 P CB 0.340 32.096 31.700 0.093 0.000 0.951 528 W N 0.340 121.684 121.300 0.074 0.000 2.170 528 W HA 0.365 5.062 4.660 0.062 0.000 0.342 528 W C 0.671 177.231 176.519 0.069 0.000 1.294 528 W CA -0.425 56.961 57.345 0.069 0.000 1.246 528 W CB -1.031 28.455 29.460 0.043 0.000 1.156 528 W HN 0.339 nan 8.180 nan 0.000 0.572 529 A N 2.865 125.865 122.820 0.300 0.000 2.520 529 A HA 0.037 4.394 4.320 0.061 0.000 0.235 529 A C 0.202 177.871 177.584 0.142 0.000 1.065 529 A CA -0.314 51.855 52.037 0.221 0.000 0.764 529 A CB -0.076 19.050 19.000 0.210 0.000 1.002 529 A HN 0.550 nan 8.150 nan 0.000 0.502 530 D N 0.664 121.095 120.400 0.052 0.000 2.493 530 D HA 0.361 5.037 4.640 0.061 0.000 0.240 530 D C 1.365 177.548 176.300 -0.195 0.000 1.142 530 D CA 2.027 55.957 54.000 -0.116 0.000 0.872 530 D CB 0.630 41.343 40.800 -0.145 0.000 1.173 530 D HN 1.126 nan 8.370 nan 0.000 0.467 531 G N 2.002 110.544 108.800 -0.431 0.000 2.176 531 G HA2 -0.280 3.717 3.960 0.061 0.000 0.253 531 G HA3 -0.280 3.717 3.960 0.061 0.000 0.253 531 G C 0.527 175.502 174.900 0.125 0.000 0.979 531 G CA 0.341 45.166 45.100 -0.458 0.000 0.641 531 G HN 0.584 nan 8.290 nan 0.000 0.530 532 T N 1.578 116.232 114.554 0.166 0.000 2.853 532 T HA 0.427 4.814 4.350 0.061 0.000 0.298 532 T C 0.794 175.729 174.700 0.393 0.000 0.978 532 T CA 0.802 63.080 62.100 0.296 0.000 1.152 532 T CB 1.491 70.582 68.868 0.372 0.000 0.914 532 T HN 0.728 nan 8.240 nan 0.000 0.539 533 S N 1.509 117.420 115.700 0.352 0.000 2.525 533 S HA 0.063 4.570 4.470 0.061 0.000 0.285 533 S C 0.987 175.809 174.600 0.371 0.000 1.283 533 S CA -0.851 57.543 58.200 0.323 0.000 1.072 533 S CB -0.541 62.792 63.200 0.221 0.000 0.867 533 S HN 0.947 nan 8.310 nan 0.000 0.492 534 c N 2.673 121.447 118.600 0.289 0.000 2.859 534 c HA 0.809 5.416 4.570 0.061 0.000 0.256 534 c C 0.731 174.909 174.090 0.146 0.000 1.660 534 c CA -0.263 56.205 56.329 0.231 0.000 1.755 534 c CB -1.353 41.167 42.510 0.017 0.000 3.127 534 c HN 1.163 nan 8.230 nan 0.000 0.494 535 G N 0.443 109.326 108.800 0.140 0.000 2.326 535 G HA2 0.213 4.210 3.960 0.061 0.000 0.413 535 G HA3 0.213 4.210 3.960 0.061 0.000 0.413 535 G C -1.355 173.577 174.900 0.054 0.000 1.444 535 G CA -0.738 44.414 45.100 0.087 0.000 1.002 535 G HN 0.503 nan 8.290 nan 0.000 0.649 536 E N 0.055 120.274 120.200 0.032 0.000 2.498 536 E HA 0.397 4.784 4.350 0.061 0.000 0.252 536 E C 1.460 178.046 176.600 -0.022 0.000 1.025 536 E CA 1.418 57.822 56.400 0.005 0.000 0.938 536 E CB -0.118 29.584 29.700 0.003 0.000 0.947 536 E HN 2.306 nan 8.360 nan 0.000 0.478 537 G N 4.062 112.828 108.800 -0.058 0.000 2.159 537 G HA2 -0.296 3.701 3.960 0.061 0.000 0.256 537 G HA3 -0.296 3.701 3.960 0.061 0.000 0.256 537 G C -0.205 174.610 174.900 -0.142 0.000 0.977 537 G CA 0.540 45.574 45.100 -0.111 0.000 0.652 537 G HN 0.514 nan 8.290 nan 0.000 0.531 538 K N -0.855 119.495 120.400 -0.084 0.000 2.426 538 K HA 0.707 5.064 4.320 0.061 0.000 0.251 538 K C -0.534 176.136 176.600 0.117 0.000 0.941 538 K CA -0.776 55.495 56.287 -0.026 0.000 0.808 538 K CB 2.140 34.657 32.500 0.028 0.000 1.265 538 K HN 0.359 nan 8.250 nan 0.000 0.432 539 W N -0.342 120.974 121.300 0.027 0.000 3.042 539 W HA 0.515 5.213 4.660 0.062 0.000 0.342 539 W C -1.437 175.091 176.519 0.016 0.000 1.240 539 W CA -1.681 55.692 57.345 0.046 0.000 1.166 539 W CB -0.490 29.009 29.460 0.063 0.000 1.469 539 W HN 0.417 nan 8.180 nan 0.000 0.579 540 c N 3.436 122.156 118.600 0.200 0.000 2.415 540 c HA 0.614 5.221 4.570 0.061 0.000 0.369 540 c C 0.145 174.148 174.090 -0.146 0.000 1.279 540 c CA -0.281 56.051 56.329 0.004 0.000 1.886 540 c CB -1.323 41.203 42.510 0.026 0.000 2.468 540 c HN 0.315 nan 8.230 nan 0.000 0.553 541 I N 4.604 125.101 120.570 -0.122 0.000 2.447 541 I HA 0.278 4.484 4.170 0.061 0.000 0.287 541 I C -0.081 175.946 176.117 -0.151 0.000 1.023 541 I CA -0.129 61.067 61.300 -0.173 0.000 1.083 541 I CB 1.237 39.163 38.000 -0.123 0.000 1.245 541 I HN 0.699 nan 8.210 nan 0.000 0.434 542 N N 4.942 123.506 118.700 -0.227 0.000 2.725 542 N HA -0.201 4.575 4.740 0.061 0.000 0.251 542 N C 1.075 176.467 175.510 -0.196 0.000 1.031 542 N CA 1.291 54.156 53.050 -0.307 0.000 0.720 542 N CB -0.921 37.414 38.487 -0.253 0.000 0.930 542 N HN 1.155 nan 8.380 nan 0.000 0.543 543 G N -1.255 107.451 108.800 -0.158 0.000 2.148 543 G HA2 -0.342 3.655 3.960 0.061 0.000 0.254 543 G HA3 -0.342 3.655 3.960 0.061 0.000 0.254 543 G C -0.147 174.667 174.900 -0.142 0.000 0.981 543 G CA 0.910 45.933 45.100 -0.128 0.000 0.670 543 G HN 0.574 nan 8.290 nan 0.000 0.528 544 K N -0.779 119.543 120.400 -0.130 0.000 2.482 544 K HA 0.509 4.866 4.320 0.061 0.000 0.251 544 K C -0.465 176.084 176.600 -0.084 0.000 0.936 544 K CA -0.768 55.455 56.287 -0.106 0.000 0.791 544 K CB 2.300 34.761 32.500 -0.066 0.000 1.213 544 K HN 0.178 nan 8.250 nan 0.000 0.428 545 c N 3.871 122.415 118.600 -0.094 0.000 2.566 545 c HA 0.496 5.102 4.570 0.061 0.000 0.393 545 c C 0.209 174.313 174.090 0.024 0.000 1.309 545 c CA -0.148 56.157 56.329 -0.040 0.000 1.801 545 c CB -1.185 41.275 42.510 -0.083 0.000 2.493 545 c HN 0.576 nan 8.230 nan 0.000 0.575 546 V N 5.207 125.184 119.914 0.105 0.000 3.078 546 V HA 0.624 4.781 4.120 0.061 0.000 0.311 546 V C -0.552 175.611 176.094 0.115 0.000 1.138 546 V CA -0.951 61.415 62.300 0.111 0.000 1.007 546 V CB 1.667 33.570 31.823 0.133 0.000 1.045 546 V HN 0.758 nan 8.190 nan 0.000 0.432 547 N N 1.952 120.681 118.700 0.048 0.000 2.492 547 N HA 0.216 4.993 4.740 0.061 0.000 0.262 547 N C 0.795 176.259 175.510 -0.076 0.000 1.202 547 N CA 0.055 53.090 53.050 -0.025 0.000 0.926 547 N CB 1.101 39.575 38.487 -0.022 0.000 1.078 547 N HN 0.737 nan 8.380 nan 0.000 0.454 548 K N 1.181 121.403 120.400 -0.298 0.000 2.057 548 K HA -0.003 4.354 4.320 0.061 0.000 0.207 548 K C 0.242 176.708 176.600 -0.223 0.000 1.049 548 K CA 0.808 56.764 56.287 -0.551 0.000 0.931 548 K CB -0.003 31.977 32.500 -0.866 0.000 0.714 548 K HN 0.424 nan 8.250 nan 0.000 0.440 549 L N 3.215 124.349 121.223 -0.149 0.000 2.363 549 L HA 0.076 4.453 4.340 0.061 0.000 0.286 549 L C 0.037 176.895 176.870 -0.019 0.000 1.106 549 L CA -0.761 54.038 54.840 -0.068 0.000 0.859 549 L CB 0.558 42.579 42.059 -0.064 0.000 1.223 549 L HN -0.053 nan 8.230 nan 0.000 0.446 550 V N 2.710 122.634 119.914 0.017 0.000 2.637 550 V HA 0.352 4.509 4.120 0.061 0.000 0.296 550 V C -1.167 174.940 176.094 0.021 0.000 1.046 550 V CA -1.364 60.958 62.300 0.036 0.000 1.066 550 V CB -0.336 31.524 31.823 0.061 0.000 0.968 550 V HN 0.642 nan 8.190 nan 0.000 0.483 551 P HA 0.000 nan 4.420 nan 0.000 0.216 551 P CA 0.000 63.108 63.100 0.013 0.000 0.800 551 P CB 0.000 31.707 31.700 0.012 0.000 0.726