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 2b4i_1_B DATA FIRST_RESID 244 DATA SEQUENCE SHMRAQANED IVVSKTSLWK EMQYNRDITI RFKFASSIVK SGGLGYKWSE DATA SEQUENCE ISFKPANYQY TYTRDGEEVT AHTTCSVNGM NDFNFNGGSL PTDFVISRYE DATA SEQUENCE VIKENSYVYV DYWDDSQAFR NMVYVRSLAA NLNSVICTGG DYSFALPVGQ DATA SEQUENCE WPVMTGGAVS LHSAGVTLST QFTDFVSLNS LRFRFRLTVE EPSFSITRTR DATA SEQUENCE VSRLYGLPAA NPNNGKEYYE VAGRFSLISL VPSN 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 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S C 0.000 174.628 174.600 0.046 0.000 1.055 244 S CA 0.000 58.226 58.200 0.044 0.000 1.107 244 S CB 0.000 63.232 63.200 0.053 0.000 0.593 245 H N 1.135 120.194 119.070 -0.018 0.000 2.707 245 H HA 0.691 5.247 4.556 0.000 0.000 0.359 245 H C -0.579 174.739 175.328 -0.018 0.000 1.113 245 H CA -0.197 55.838 56.048 -0.021 0.000 1.422 245 H CB 0.135 29.879 29.762 -0.030 0.000 1.443 245 H HN 0.689 nan 8.280 nan 0.000 0.591 246 M N 2.198 121.795 119.600 -0.004 0.000 2.530 246 M HA 0.410 4.890 4.480 0.000 0.000 0.307 246 M C 0.086 176.386 176.300 0.000 0.000 1.161 246 M CA -0.733 54.534 55.300 -0.055 0.000 0.903 246 M CB 2.962 35.542 32.600 -0.033 0.000 1.711 246 M HN 0.512 nan 8.290 nan 0.000 0.451 247 R N 0.229 120.721 120.500 -0.015 0.000 2.531 247 R HA 0.612 4.952 4.340 0.000 0.000 0.273 247 R C 0.341 176.642 176.300 0.002 0.000 1.070 247 R CA 0.035 56.138 56.100 0.006 0.000 1.112 247 R CB 0.880 31.179 30.300 -0.001 0.000 1.049 247 R HN 0.927 nan 8.270 nan 0.000 0.508 248 A N 1.224 124.047 122.820 0.006 0.000 2.027 248 A HA 0.064 4.384 4.320 0.000 0.000 0.196 248 A C -0.083 177.502 177.584 0.002 0.000 1.573 248 A CA 0.034 52.072 52.037 0.003 0.000 1.097 248 A CB 0.529 19.533 19.000 0.006 0.000 1.196 248 A HN 0.730 nan 8.150 nan 0.000 0.462 249 Q N -2.832 116.968 119.800 0.001 0.000 2.626 249 Q HA 0.762 5.102 4.340 0.000 0.000 0.300 249 Q C 0.563 176.559 176.000 -0.007 0.000 0.988 249 Q CA -0.389 55.413 55.803 -0.001 0.000 0.761 249 Q CB 1.510 30.248 28.738 0.001 0.000 1.494 249 Q HN 0.227 nan 8.270 nan 0.000 0.439 250 A N 0.938 123.753 122.820 -0.008 0.000 1.877 250 A HA -0.072 4.248 4.320 0.000 0.000 0.216 250 A C 0.448 178.010 177.584 -0.038 0.000 1.186 250 A CA 1.251 53.277 52.037 -0.018 0.000 0.620 250 A CB -0.487 18.509 19.000 -0.008 0.000 0.822 250 A HN 0.646 nan 8.150 nan 0.000 0.443 251 N N 0.930 119.614 118.700 -0.027 0.000 2.443 251 N HA 0.390 5.130 4.740 0.000 0.000 0.269 251 N C -1.021 174.481 175.510 -0.013 0.000 0.985 251 N CA -0.123 52.905 53.050 -0.036 0.000 0.921 251 N CB 1.415 39.887 38.487 -0.026 0.000 1.195 251 N HN 0.755 nan 8.380 nan 0.000 0.492 252 E N 0.672 120.870 120.200 -0.003 0.000 2.396 252 E HA 0.339 4.689 4.350 0.000 0.000 0.280 252 E C -1.956 174.683 176.600 0.064 0.000 1.065 252 E CA -0.802 55.612 56.400 0.023 0.000 0.831 252 E CB 1.205 30.911 29.700 0.011 0.000 1.272 252 E HN 0.056 nan 8.360 nan 0.000 0.443 253 D N 1.834 122.274 120.400 0.067 0.000 2.408 253 D HA 0.499 5.139 4.640 0.000 0.000 0.243 253 D C -0.457 175.810 176.300 -0.055 0.000 1.075 253 D CA -0.238 53.791 54.000 0.048 0.000 0.832 253 D CB 1.477 42.381 40.800 0.172 0.000 1.162 253 D HN 0.368 nan 8.370 nan 0.000 0.515 254 I N 1.322 121.804 120.570 -0.146 0.000 2.436 254 I HA 0.216 4.386 4.170 0.000 0.000 0.289 254 I C -0.063 175.931 176.117 -0.204 0.000 1.010 254 I CA -1.240 59.989 61.300 -0.119 0.000 1.098 254 I CB 2.158 40.129 38.000 -0.047 0.000 1.266 254 I HN -0.043 nan 8.210 nan 0.000 0.434 255 V N 7.270 127.099 119.914 -0.142 0.000 2.446 255 V HA 0.022 4.142 4.120 0.000 0.000 0.276 255 V C 0.986 176.968 176.094 -0.186 0.000 1.030 255 V CA 0.015 62.226 62.300 -0.149 0.000 1.033 255 V CB 1.110 32.885 31.823 -0.080 0.000 0.993 255 V HN 0.644 nan 8.190 nan 0.000 0.477 256 V N 3.594 123.354 119.914 -0.258 0.000 2.575 256 V HA 0.091 4.211 4.120 0.000 0.000 0.242 256 V C 0.815 176.828 176.094 -0.136 0.000 1.045 256 V CA 1.346 63.461 62.300 -0.309 0.000 1.065 256 V CB 0.381 31.959 31.823 -0.409 0.000 0.717 256 V HN 0.961 nan 8.190 nan 0.000 0.467 257 S N -0.583 115.057 115.700 -0.100 0.000 2.547 257 S HA 0.686 5.156 4.470 0.000 0.000 0.270 257 S C -1.041 173.545 174.600 -0.023 0.000 1.150 257 S CA -0.872 57.301 58.200 -0.046 0.000 0.850 257 S CB 2.818 65.997 63.200 -0.034 0.000 1.118 257 S HN 0.298 nan 8.310 nan 0.000 0.461 258 K N 0.768 121.166 120.400 -0.003 0.000 2.535 258 K HA 0.641 4.961 4.320 0.000 0.000 0.251 258 K C -0.889 175.727 176.600 0.027 0.000 0.942 258 K CA -0.340 55.955 56.287 0.013 0.000 0.798 258 K CB 1.926 34.425 32.500 -0.002 0.000 1.267 258 K HN 1.004 nan 8.250 nan 0.000 0.434 259 T N -0.989 113.596 114.554 0.051 0.000 2.724 259 T HA 0.284 4.634 4.350 0.000 0.000 0.274 259 T C 0.959 175.683 174.700 0.040 0.000 0.984 259 T CA -0.299 61.834 62.100 0.056 0.000 1.024 259 T CB 1.180 70.106 68.868 0.096 0.000 1.320 259 T HN 0.428 nan 8.240 nan 0.000 0.555 260 S N -0.222 115.499 115.700 0.035 0.000 2.453 260 S HA 0.122 4.592 4.470 0.000 0.000 0.231 260 S C 1.491 176.073 174.600 -0.029 0.000 1.005 260 S CA 0.376 58.579 58.200 0.006 0.000 0.949 260 S CB -0.528 62.677 63.200 0.008 0.000 0.774 260 S HN 0.586 nan 8.310 nan 0.000 0.510 261 L N -2.307 118.900 121.223 -0.027 0.000 2.948 261 L HA 0.447 4.787 4.340 0.000 0.000 0.259 261 L C -0.340 176.259 176.870 -0.451 0.000 1.136 261 L CA -0.084 54.631 54.840 -0.208 0.000 0.959 261 L CB 0.477 42.435 42.059 -0.168 0.000 1.370 261 L HN 0.285 nan 8.230 nan 0.000 0.552 262 W N 1.050 122.344 121.300 -0.009 0.000 2.882 262 W HA 0.540 5.200 4.660 0.000 0.000 0.345 262 W C -0.575 175.932 176.519 -0.019 0.000 1.125 262 W CA -0.578 56.761 57.345 -0.011 0.000 1.167 262 W CB 1.597 31.041 29.460 -0.026 0.000 1.431 262 W HN -0.260 nan 8.180 nan 0.000 0.543 263 K N 0.025 120.583 120.400 0.264 0.000 2.562 263 K HA 0.472 4.792 4.320 0.000 0.000 0.267 263 K C -1.428 175.232 176.600 0.099 0.000 0.938 263 K CA -1.027 55.332 56.287 0.120 0.000 0.840 263 K CB 2.100 34.627 32.500 0.046 0.000 1.390 263 K HN 0.442 nan 8.250 nan 0.000 0.428 264 E N 2.815 123.022 120.200 0.011 0.000 2.109 264 E HA 0.287 4.637 4.350 0.000 0.000 0.278 264 E C -0.719 175.791 176.600 -0.150 0.000 0.954 264 E CA -0.884 55.490 56.400 -0.044 0.000 0.779 264 E CB 1.232 30.893 29.700 -0.065 0.000 1.093 264 E HN 0.331 nan 8.360 nan 0.000 0.401 265 M N 2.224 121.687 119.600 -0.228 0.000 2.364 265 M HA 0.258 4.738 4.480 0.000 0.000 0.334 265 M C -0.378 175.561 176.300 -0.602 0.000 1.107 265 M CA -0.603 54.405 55.300 -0.486 0.000 0.988 265 M CB 1.590 33.741 32.600 -0.749 0.000 1.673 265 M HN 0.412 nan 8.290 nan 0.000 0.441 266 Q N 2.122 121.600 119.800 -0.537 0.000 2.314 266 Q HA 0.416 4.756 4.340 0.000 0.000 0.259 266 Q C -1.958 173.829 176.000 -0.355 0.000 0.951 266 Q CA -0.320 55.279 55.803 -0.340 0.000 0.909 266 Q CB 1.124 29.752 28.738 -0.183 0.000 1.236 266 Q HN 0.529 nan 8.270 nan 0.000 0.444 267 Y N 2.523 122.821 120.300 -0.002 0.000 2.328 267 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 267 Y C -0.499 175.340 175.900 -0.102 0.000 0.966 267 Y CA -0.807 57.270 58.100 -0.038 0.000 1.136 267 Y CB 1.577 40.029 38.460 -0.013 0.000 1.170 267 Y HN 0.592 nan 8.280 nan 0.000 0.470 268 N N 4.047 122.732 118.700 -0.024 0.000 2.314 268 N HA 0.666 5.406 4.740 0.000 0.000 0.294 268 N C -1.100 174.207 175.510 -0.338 0.000 1.029 268 N CA -1.049 51.885 53.050 -0.193 0.000 0.845 268 N CB 1.487 39.928 38.487 -0.077 0.000 1.321 268 N HN 0.337 nan 8.380 nan 0.000 0.481 269 R N 1.141 121.252 120.500 -0.648 0.000 2.668 269 R HA 0.320 4.660 4.340 0.000 0.000 0.272 269 R C -1.708 174.398 176.300 -0.323 0.000 1.019 269 R CA -0.790 55.006 56.100 -0.507 0.000 0.894 269 R CB 1.574 31.487 30.300 -0.644 0.000 1.228 269 R HN 0.554 nan 8.270 nan 0.000 0.460 270 D N 2.924 123.270 120.400 -0.090 0.000 2.225 270 D HA 0.426 5.066 4.640 0.000 0.000 0.248 270 D C 0.273 176.644 176.300 0.118 0.000 1.096 270 D CA -0.090 53.919 54.000 0.016 0.000 0.863 270 D CB 1.107 41.941 40.800 0.057 0.000 1.156 270 D HN 0.363 nan 8.370 nan 0.000 0.450 271 I N -1.770 118.861 120.570 0.102 0.000 2.689 271 I HA 0.521 4.691 4.170 0.000 0.000 0.299 271 I C -0.578 175.493 176.117 -0.077 0.000 1.059 271 I CA -0.753 60.610 61.300 0.105 0.000 1.055 271 I CB 2.428 40.383 38.000 -0.075 0.000 1.243 271 I HN -0.067 nan 8.210 nan 0.000 0.425 272 T N 6.306 120.706 114.554 -0.256 0.000 2.842 272 T HA 0.539 4.889 4.350 0.000 0.000 0.308 272 T C -0.106 174.492 174.700 -0.169 0.000 1.041 272 T CA -0.192 61.656 62.100 -0.419 0.000 0.964 272 T CB 0.446 68.747 68.868 -0.945 0.000 0.972 272 T HN 0.370 nan 8.240 nan 0.000 0.460 273 I N 4.239 124.765 120.570 -0.073 0.000 2.297 273 I HA 0.373 4.543 4.170 0.000 0.000 0.291 273 I C 0.550 176.732 176.117 0.107 0.000 1.033 273 I CA -0.493 60.888 61.300 0.134 0.000 1.253 273 I CB 0.649 38.666 38.000 0.028 0.000 1.396 273 I HN 0.284 nan 8.210 nan 0.000 0.476 274 R N 7.112 127.597 120.500 -0.026 0.000 2.445 274 R HA 0.712 5.052 4.340 0.000 0.000 0.308 274 R C -1.009 175.298 176.300 0.011 0.000 0.961 274 R CA -0.544 55.332 56.100 -0.373 0.000 0.862 274 R CB 1.818 31.316 30.300 -1.337 0.000 1.144 274 R HN 0.566 nan 8.270 nan 0.000 0.447 275 F N -0.349 119.488 119.950 -0.189 0.000 2.745 275 F HA 0.664 5.191 4.527 0.000 0.000 0.316 275 F C -1.423 174.261 175.800 -0.193 0.000 1.155 275 F CA -1.269 56.658 58.000 -0.122 0.000 0.937 275 F CB 1.540 40.507 39.000 -0.056 0.000 1.361 275 F HN 0.345 nan 8.300 nan 0.000 0.472 276 K N 0.208 120.532 120.400 -0.127 0.000 2.555 276 K HA 0.607 4.927 4.320 0.000 0.000 0.279 276 K C -2.194 174.406 176.600 -0.001 0.000 0.986 276 K CA -0.752 55.429 56.287 -0.177 0.000 0.880 276 K CB 2.225 34.617 32.500 -0.179 0.000 1.474 276 K HN 0.623 nan 8.250 nan 0.000 0.433 277 F N 0.377 120.462 119.950 0.225 0.000 2.403 277 F HA 0.747 5.274 4.527 -0.000 0.000 0.326 277 F C 0.306 176.225 175.800 0.199 0.000 1.099 277 F CA -0.394 57.776 58.000 0.283 0.000 1.036 277 F CB 1.828 41.051 39.000 0.371 0.000 1.336 277 F HN 0.788 nan 8.300 nan 0.000 0.497 278 A N 0.080 123.165 122.820 0.441 0.000 2.572 278 A HA 0.796 5.116 4.320 0.000 0.000 0.295 278 A C -1.365 176.330 177.584 0.185 0.000 1.072 278 A CA -0.582 51.604 52.037 0.249 0.000 0.691 278 A CB 1.437 20.564 19.000 0.211 0.000 1.291 278 A HN 0.582 nan 8.150 nan 0.000 0.404 279 S N 0.007 115.747 115.700 0.065 0.000 2.569 279 S HA 0.719 5.189 4.470 0.000 0.000 0.280 279 S C -0.550 174.047 174.600 -0.006 0.000 1.111 279 S CA -0.537 57.636 58.200 -0.044 0.000 0.887 279 S CB 1.793 64.876 63.200 -0.195 0.000 1.095 279 S HN 1.166 nan 8.310 nan 0.000 0.476 280 S N 2.057 117.751 115.700 -0.009 0.000 2.498 280 S HA 0.633 5.104 4.470 0.000 0.000 0.324 280 S C -0.839 173.771 174.600 0.017 0.000 1.071 280 S CA -0.665 57.552 58.200 0.028 0.000 1.113 280 S CB -0.340 62.892 63.200 0.054 0.000 0.976 280 S HN 0.581 nan 8.310 nan 0.000 0.462 281 I N 5.239 125.835 120.570 0.043 0.000 2.389 281 I HA 0.468 4.638 4.170 0.000 0.000 0.288 281 I C -0.886 175.337 176.117 0.176 0.000 0.999 281 I CA -0.910 60.446 61.300 0.093 0.000 1.129 281 I CB 1.949 39.980 38.000 0.052 0.000 1.288 281 I HN 0.306 nan 8.210 nan 0.000 0.444 282 V N 6.438 126.479 119.914 0.213 0.000 2.540 282 V HA 0.365 4.485 4.120 0.000 0.000 0.302 282 V C 0.064 176.233 176.094 0.125 0.000 1.035 282 V CA -0.954 61.435 62.300 0.149 0.000 0.873 282 V CB 2.032 33.910 31.823 0.091 0.000 0.992 282 V HN 0.620 nan 8.190 nan 0.000 0.428 283 K N 1.717 122.074 120.400 -0.071 0.000 2.144 283 K HA 0.456 4.776 4.320 0.000 0.000 0.270 283 K C 0.085 176.562 176.600 -0.205 0.000 1.005 283 K CA -0.316 55.745 56.287 -0.378 0.000 0.932 283 K CB 1.301 33.493 32.500 -0.514 0.000 1.021 283 K HN 0.658 nan 8.250 nan 0.000 0.462 284 S N 1.238 116.810 115.700 -0.213 0.000 2.481 284 S HA 0.128 4.598 4.470 0.000 0.000 0.276 284 S C 0.572 175.097 174.600 -0.125 0.000 1.247 284 S CA -0.607 57.530 58.200 -0.105 0.000 1.053 284 S CB 0.910 64.081 63.200 -0.050 0.000 0.925 284 S HN 0.741 nan 8.310 nan 0.000 0.491 285 G N 2.035 110.786 108.800 -0.081 0.000 2.593 285 G HA2 0.406 4.366 3.960 0.000 0.000 0.279 285 G HA3 0.406 4.366 3.960 0.000 0.000 0.279 285 G C 1.142 176.007 174.900 -0.059 0.000 1.329 285 G CA 0.072 45.129 45.100 -0.072 0.000 1.036 285 G HN 1.333 nan 8.290 nan 0.000 0.555 286 G N -1.865 106.909 108.800 -0.044 0.000 2.956 286 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 286 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 286 G C 0.907 175.793 174.900 -0.023 0.000 1.316 286 G CA 1.141 46.226 45.100 -0.024 0.000 0.819 286 G HN 1.781 nan 8.290 nan 0.000 0.544 287 L N -4.075 117.122 121.223 -0.043 0.000 1.589 287 L HA 0.695 5.035 4.340 0.000 0.000 0.161 287 L C 1.617 178.409 176.870 -0.131 0.000 1.300 287 L CA 0.631 55.443 54.840 -0.046 0.000 1.196 287 L CB 0.082 42.161 42.059 0.034 0.000 2.497 287 L HN 1.817 nan 8.230 nan 0.000 0.492 288 G N -1.049 107.651 108.800 -0.167 0.000 3.800 288 G HA2 -0.051 3.909 3.960 0.000 0.000 0.221 288 G HA3 -0.051 3.909 3.960 0.000 0.000 0.221 288 G C -0.207 174.462 174.900 -0.385 0.000 0.893 288 G CA 0.018 44.916 45.100 -0.337 0.000 0.986 288 G HN 0.243 nan 8.290 nan 0.000 0.719 289 Y N 0.962 121.235 120.300 -0.044 0.000 2.507 289 Y HA 0.465 5.015 4.550 -0.000 0.000 0.254 289 Y C 0.992 177.039 175.900 0.244 0.000 1.171 289 Y CA 0.078 58.256 58.100 0.129 0.000 1.238 289 Y CB 0.840 39.404 38.460 0.175 0.000 1.148 289 Y HN 0.017 nan 8.280 nan 0.000 0.525 290 K N -0.286 120.185 120.400 0.119 0.000 2.378 290 K HA 0.295 4.615 4.320 0.000 0.000 0.252 290 K C -1.346 175.243 176.600 -0.018 0.000 0.931 290 K CA -0.584 55.802 56.287 0.166 0.000 0.794 290 K CB 2.023 34.582 32.500 0.098 0.000 1.181 290 K HN -0.002 nan 8.250 nan 0.000 0.425 291 W N 1.432 122.779 121.300 0.077 0.000 2.573 291 W HA 0.128 4.788 4.660 -0.000 0.000 0.326 291 W C 0.826 177.365 176.519 0.034 0.000 1.049 291 W CA -0.599 56.795 57.345 0.082 0.000 1.220 291 W CB 2.122 31.661 29.460 0.132 0.000 1.373 291 W HN 0.800 nan 8.180 nan 0.000 0.507 292 S N 0.113 115.939 115.700 0.210 0.000 2.497 292 S HA 0.112 4.582 4.470 0.000 0.000 0.218 292 S C 0.126 174.812 174.600 0.143 0.000 1.023 292 S CA 0.169 58.448 58.200 0.132 0.000 0.913 292 S CB 0.990 64.232 63.200 0.071 0.000 0.800 292 S HN 0.572 nan 8.310 nan 0.000 0.505 293 E N -0.046 120.265 120.200 0.185 0.000 2.354 293 E HA 0.537 4.887 4.350 0.000 0.000 0.283 293 E C -2.068 174.615 176.600 0.137 0.000 0.938 293 E CA -0.641 55.847 56.400 0.146 0.000 0.777 293 E CB 1.719 31.482 29.700 0.104 0.000 1.222 293 E HN 0.359 nan 8.360 nan 0.000 0.423 294 I N 3.642 124.266 120.570 0.090 0.000 2.560 294 I HA 0.237 4.407 4.170 0.000 0.000 0.278 294 I C -0.685 175.403 176.117 -0.048 0.000 1.089 294 I CA -0.435 60.854 61.300 -0.018 0.000 1.086 294 I CB 1.420 39.377 38.000 -0.072 0.000 1.202 294 I HN 0.447 nan 8.210 nan 0.000 0.471 295 S N 3.788 119.446 115.700 -0.070 0.000 2.632 295 S HA 0.733 5.203 4.470 0.000 0.000 0.289 295 S C -0.714 173.822 174.600 -0.106 0.000 1.115 295 S CA -0.768 57.407 58.200 -0.041 0.000 0.889 295 S CB 1.872 65.122 63.200 0.083 0.000 1.116 295 S HN 0.197 nan 8.310 nan 0.000 0.486 296 F N 1.625 121.619 119.950 0.074 0.000 2.389 296 F HA 0.577 5.104 4.527 -0.000 0.000 0.337 296 F C 0.781 176.659 175.800 0.129 0.000 1.112 296 F CA -0.167 57.898 58.000 0.107 0.000 1.192 296 F CB 1.189 40.271 39.000 0.138 0.000 1.185 296 F HN 0.753 nan 8.300 nan 0.000 0.552 297 K N 1.736 122.339 120.400 0.339 0.000 2.502 297 K HA 0.615 4.936 4.320 0.000 0.000 0.257 297 K C -3.327 173.436 176.600 0.271 0.000 0.938 297 K CA -2.243 54.193 56.287 0.250 0.000 0.819 297 K CB 1.888 34.491 32.500 0.171 0.000 1.333 297 K HN 0.130 nan 8.250 nan 0.000 0.434 298 P HA 0.009 nan 4.420 nan 0.000 0.266 298 P C -1.242 176.183 177.300 0.210 0.000 1.193 298 P CA -0.022 63.210 63.100 0.220 0.000 0.770 298 P CB 0.662 32.471 31.700 0.181 0.000 0.836 299 A N 2.613 125.560 122.820 0.212 0.000 2.398 299 A HA 0.506 4.826 4.320 0.000 0.000 0.301 299 A C -0.670 177.026 177.584 0.186 0.000 1.041 299 A CA -0.669 51.485 52.037 0.195 0.000 0.711 299 A CB 0.844 19.968 19.000 0.207 0.000 1.240 299 A HN 0.573 nan 8.150 nan 0.000 0.420 300 N N 0.180 118.977 118.700 0.162 0.000 2.492 300 N HA 0.629 5.369 4.740 0.000 0.000 0.289 300 N C -1.474 174.115 175.510 0.132 0.000 1.133 300 N CA -0.209 52.901 53.050 0.099 0.000 0.961 300 N CB 1.379 39.911 38.487 0.076 0.000 1.186 300 N HN 0.636 nan 8.380 nan 0.000 0.493 301 Y N 0.507 120.716 120.300 -0.152 0.000 2.399 301 Y HA 0.225 4.775 4.550 -0.000 0.000 0.327 301 Y C -1.611 174.263 175.900 -0.044 0.000 1.111 301 Y CA -0.652 57.427 58.100 -0.036 0.000 1.047 301 Y CB 1.181 39.674 38.460 0.055 0.000 1.259 301 Y HN 0.437 nan 8.280 nan 0.000 0.434 302 Q N 6.165 125.614 119.800 -0.585 0.000 2.312 302 Q HA 0.538 4.878 4.340 0.000 0.000 0.263 302 Q C -1.616 174.109 176.000 -0.458 0.000 0.995 302 Q CA -0.951 54.616 55.803 -0.394 0.000 0.853 302 Q CB 3.004 31.622 28.738 -0.199 0.000 1.300 302 Q HN 0.752 nan 8.270 nan 0.000 0.448 303 Y N -2.119 117.957 120.300 -0.374 0.000 2.750 303 Y HA 0.704 5.254 4.550 -0.000 0.000 0.335 303 Y C -1.021 174.863 175.900 -0.027 0.000 1.252 303 Y CA -1.201 56.756 58.100 -0.239 0.000 1.064 303 Y CB 1.183 39.494 38.460 -0.248 0.000 1.321 303 Y HN 0.536 nan 8.280 nan 0.000 0.451 304 T N -0.709 113.929 114.554 0.141 0.000 2.903 304 T HA 0.797 5.147 4.350 0.000 0.000 0.299 304 T C -1.428 173.460 174.700 0.312 0.000 1.093 304 T CA -0.633 61.513 62.100 0.077 0.000 1.002 304 T CB 2.144 71.017 68.868 0.009 0.000 1.127 304 T HN 1.330 nan 8.240 nan 0.000 0.488 305 Y N -1.764 118.578 120.300 0.071 0.000 2.705 305 Y HA 0.765 5.315 4.550 -0.000 0.000 0.332 305 Y C -0.839 175.097 175.900 0.059 0.000 1.221 305 Y CA -1.368 56.793 58.100 0.101 0.000 1.059 305 Y CB 0.698 39.258 38.460 0.166 0.000 1.298 305 Y HN 0.670 nan 8.280 nan 0.000 0.459 306 T N 2.204 116.881 114.554 0.204 0.000 2.907 306 T HA 0.596 4.946 4.350 0.000 0.000 0.284 306 T C -0.981 173.777 174.700 0.098 0.000 1.004 306 T CA -0.753 61.387 62.100 0.067 0.000 1.063 306 T CB 1.006 69.924 68.868 0.085 0.000 0.992 306 T HN 0.668 nan 8.240 nan 0.000 0.483 307 R N 1.899 122.397 120.500 -0.002 0.000 2.631 307 R HA 0.288 4.628 4.340 0.000 0.000 0.289 307 R C -1.303 175.000 176.300 0.004 0.000 1.303 307 R CA -0.304 55.812 56.100 0.027 0.000 0.989 307 R CB 0.200 30.485 30.300 -0.025 0.000 1.208 307 R HN 0.626 nan 8.270 nan 0.000 0.461 308 D N 3.149 123.562 120.400 0.022 0.000 2.835 308 D HA -0.151 4.489 4.640 0.000 0.000 0.230 308 D C 0.787 177.089 176.300 0.004 0.000 1.130 308 D CA 2.166 56.173 54.000 0.011 0.000 0.738 308 D CB -1.024 39.778 40.800 0.002 0.000 1.090 308 D HN 1.038 nan 8.370 nan 0.000 0.433 309 G N -1.383 107.423 108.800 0.009 0.000 2.234 309 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 309 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 309 G C 0.161 175.056 174.900 -0.008 0.000 0.987 309 G CA 0.600 45.703 45.100 0.005 0.000 0.625 309 G HN 0.401 nan 8.290 nan 0.000 0.532 310 E N 0.531 120.717 120.200 -0.024 0.000 2.227 310 E HA 0.482 4.832 4.350 0.000 0.000 0.268 310 E C -0.069 176.488 176.600 -0.072 0.000 0.990 310 E CA -0.675 55.699 56.400 -0.044 0.000 0.856 310 E CB 1.420 31.088 29.700 -0.052 0.000 1.159 310 E HN 0.490 nan 8.360 nan 0.000 0.401 311 E N 1.204 121.357 120.200 -0.079 0.000 2.200 311 E HA 0.286 4.636 4.350 0.000 0.000 0.283 311 E C -1.036 175.455 176.600 -0.182 0.000 1.015 311 E CA -0.469 55.867 56.400 -0.107 0.000 0.819 311 E CB 0.973 30.634 29.700 -0.064 0.000 1.081 311 E HN 0.068 nan 8.360 nan 0.000 0.397 312 V N 4.120 123.844 119.914 -0.317 0.000 2.427 312 V HA 0.265 4.386 4.120 0.000 0.000 0.286 312 V C 0.037 175.895 176.094 -0.393 0.000 1.034 312 V CA -0.590 61.441 62.300 -0.449 0.000 0.893 312 V CB 1.821 33.136 31.823 -0.847 0.000 0.982 312 V HN 0.722 nan 8.190 nan 0.000 0.452 313 T N 4.566 118.922 114.554 -0.329 0.000 2.758 313 T HA 0.737 5.087 4.350 0.000 0.000 0.285 313 T C -0.018 174.454 174.700 -0.380 0.000 0.981 313 T CA -0.174 61.766 62.100 -0.266 0.000 0.965 313 T CB 1.379 70.180 68.868 -0.111 0.000 0.927 313 T HN 0.952 nan 8.240 nan 0.000 0.448 314 A N 2.685 125.216 122.820 -0.482 0.000 2.430 314 A HA 0.809 5.129 4.320 0.000 0.000 0.300 314 A C -1.179 176.195 177.584 -0.350 0.000 1.124 314 A CA -0.686 51.004 52.037 -0.579 0.000 0.766 314 A CB 1.429 19.980 19.000 -0.747 0.000 1.328 314 A HN 0.829 nan 8.150 nan 0.000 0.424 315 H N 0.733 119.684 119.070 -0.200 0.000 2.877 315 H HA 0.599 5.155 4.556 0.000 0.000 0.347 315 H C -1.200 174.155 175.328 0.046 0.000 1.042 315 H CA 0.483 56.518 56.048 -0.022 0.000 1.276 315 H CB 1.717 31.469 29.762 -0.018 0.000 1.681 315 H HN 0.936 nan 8.280 nan 0.000 0.521 316 T N 1.763 116.396 114.554 0.132 0.000 2.924 316 T HA 0.597 4.947 4.350 0.000 0.000 0.291 316 T C -0.583 174.253 174.700 0.227 0.000 1.045 316 T CA -0.899 61.377 62.100 0.294 0.000 1.015 316 T CB 2.071 71.201 68.868 0.436 0.000 1.103 316 T HN 0.443 nan 8.240 nan 0.000 0.496 317 T N 1.324 116.034 114.554 0.260 0.000 2.949 317 T HA 0.463 4.813 4.350 0.000 0.000 0.300 317 T C -0.794 174.028 174.700 0.202 0.000 0.988 317 T CA -0.606 61.629 62.100 0.225 0.000 0.993 317 T CB 0.680 69.680 68.868 0.221 0.000 0.984 317 T HN 1.027 nan 8.240 nan 0.000 0.442 318 C N 5.084 124.499 119.300 0.192 0.000 2.295 318 C HA 0.854 5.314 4.460 0.000 0.000 0.331 318 C C 0.405 175.511 174.990 0.192 0.000 1.280 318 C CA -0.254 58.852 59.018 0.147 0.000 1.746 318 C CB -1.268 26.540 27.740 0.113 0.000 2.328 318 C HN 0.983 nan 8.230 nan 0.000 0.521 319 S N 4.988 120.820 115.700 0.220 0.000 2.599 319 S HA 0.861 5.331 4.470 0.000 0.000 0.287 319 S C -0.642 174.146 174.600 0.313 0.000 1.105 319 S CA -0.439 57.918 58.200 0.261 0.000 0.899 319 S CB 1.318 64.651 63.200 0.222 0.000 1.100 319 S HN 1.798 nan 8.310 nan 0.000 0.482 320 V N -0.545 119.532 119.914 0.271 0.000 3.040 320 V HA 0.893 5.013 4.120 0.000 0.000 0.312 320 V C -1.209 175.027 176.094 0.237 0.000 1.115 320 V CA -0.791 61.630 62.300 0.201 0.000 0.998 320 V CB 1.707 33.483 31.823 -0.078 0.000 1.042 320 V HN 1.247 nan 8.190 nan 0.000 0.433 321 N N 0.947 119.799 118.700 0.254 0.000 2.610 321 N HA 0.561 5.301 4.740 0.000 0.000 0.264 321 N C 0.474 176.088 175.510 0.173 0.000 1.348 321 N CA -0.004 53.197 53.050 0.252 0.000 0.819 321 N CB 1.423 40.142 38.487 0.387 0.000 1.521 321 N HN 2.227 nan 8.380 nan 0.000 0.497 322 G N 0.306 109.193 108.800 0.144 0.000 2.179 322 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 322 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 322 G C 0.548 175.487 174.900 0.065 0.000 1.010 322 G CA 0.831 45.986 45.100 0.091 0.000 0.736 322 G HN 0.839 nan 8.290 nan 0.000 0.513 323 M N -0.520 119.129 119.600 0.082 0.000 2.240 323 M HA 0.315 4.795 4.480 0.000 0.000 0.317 323 M C 0.088 176.465 176.300 0.128 0.000 1.087 323 M CA 0.282 55.642 55.300 0.100 0.000 1.176 323 M CB -0.105 32.593 32.600 0.163 0.000 1.439 323 M HN 0.126 nan 8.290 nan 0.000 0.452 324 N N 1.218 120.027 118.700 0.182 0.000 2.362 324 N HA 0.334 5.074 4.740 0.000 0.000 0.298 324 N C -1.361 174.294 175.510 0.242 0.000 1.048 324 N CA -0.545 52.627 53.050 0.202 0.000 0.858 324 N CB 1.572 40.250 38.487 0.319 0.000 1.218 324 N HN 0.541 nan 8.380 nan 0.000 0.488 325 D N 1.573 122.027 120.400 0.090 0.000 2.249 325 D HA 0.362 5.002 4.640 0.000 0.000 0.246 325 D C -0.471 175.757 176.300 -0.121 0.000 1.114 325 D CA 0.302 54.320 54.000 0.030 0.000 0.854 325 D CB 0.793 41.579 40.800 -0.023 0.000 1.132 325 D HN 0.252 nan 8.370 nan 0.000 0.461 326 F N 1.249 120.953 119.950 -0.410 0.000 2.618 326 F HA 0.414 4.941 4.527 0.000 0.000 0.332 326 F C 0.552 175.997 175.800 -0.591 0.000 1.061 326 F CA -0.882 56.769 58.000 -0.581 0.000 0.974 326 F CB 1.592 39.989 39.000 -1.005 0.000 1.310 326 F HN 0.326 nan 8.300 nan 0.000 0.491 327 N N -0.436 118.206 118.700 -0.096 0.000 2.927 327 N HA 0.574 5.314 4.740 0.000 0.000 0.248 327 N C -2.290 173.395 175.510 0.292 0.000 1.443 327 N CA -0.700 52.411 53.050 0.101 0.000 0.870 327 N CB 2.095 40.589 38.487 0.012 0.000 1.444 327 N HN 0.422 nan 8.380 nan 0.000 0.519 328 F N 0.840 120.821 119.950 0.051 0.000 2.585 328 F HA 0.522 5.049 4.527 0.000 0.000 0.319 328 F C -1.571 174.145 175.800 -0.140 0.000 1.165 328 F CA -0.703 57.278 58.000 -0.032 0.000 0.949 328 F CB 1.702 40.636 39.000 -0.110 0.000 1.218 328 F HN 0.767 nan 8.300 nan 0.000 0.453 329 N N 3.733 121.914 118.700 -0.865 0.000 2.573 329 N HA 0.416 5.156 4.740 0.000 0.000 0.262 329 N C -0.008 174.981 175.510 -0.869 0.000 1.029 329 N CA -0.288 52.341 53.050 -0.701 0.000 0.882 329 N CB 1.217 39.505 38.487 -0.333 0.000 1.204 329 N HN 0.875 nan 8.380 nan 0.000 0.519 330 G N 1.865 110.141 108.800 -0.873 0.000 3.702 330 G HA2 0.520 4.480 3.960 0.000 0.000 0.288 330 G HA3 0.520 4.480 3.960 0.000 0.000 0.288 330 G C 0.345 175.142 174.900 -0.171 0.000 1.193 330 G CA 0.004 44.835 45.100 -0.449 0.000 0.952 330 G HN 0.779 nan 8.290 nan 0.000 0.544 331 G N -0.955 107.736 108.800 -0.182 0.000 2.375 331 G HA2 0.293 4.253 3.960 0.000 0.000 0.663 331 G HA3 0.293 4.253 3.960 0.000 0.000 0.663 331 G C 0.498 175.346 174.900 -0.086 0.000 1.391 331 G CA 0.275 45.314 45.100 -0.101 0.000 0.949 331 G HN 0.932 nan 8.290 nan 0.000 0.646 332 S N -0.537 115.125 115.700 -0.062 0.000 2.503 332 S HA 0.332 4.802 4.470 0.000 0.000 0.215 332 S C 1.239 175.821 174.600 -0.031 0.000 1.003 332 S CA 0.245 58.417 58.200 -0.046 0.000 0.910 332 S CB -0.220 62.955 63.200 -0.041 0.000 0.790 332 S HN 0.866 nan 8.310 nan 0.000 0.514 333 L N 2.541 123.743 121.223 -0.035 0.000 2.483 333 L HA 0.212 4.552 4.340 0.000 0.000 0.276 333 L C -0.950 175.904 176.870 -0.027 0.000 1.213 333 L CA -1.590 53.231 54.840 -0.031 0.000 0.843 333 L CB -0.333 41.701 42.059 -0.042 0.000 1.107 333 L HN 0.037 nan 8.230 nan 0.000 0.487 334 P HA -0.192 nan 4.420 nan 0.000 0.217 334 P C 0.927 178.239 177.300 0.019 0.000 1.148 334 P CA 1.641 64.763 63.100 0.036 0.000 0.834 334 P CB -0.200 31.532 31.700 0.053 0.000 0.783 335 T N -4.006 110.452 114.554 -0.159 0.000 3.273 335 T HA 0.193 4.543 4.350 0.000 0.000 0.254 335 T C 0.034 174.398 174.700 -0.560 0.000 1.002 335 T CA -0.556 61.156 62.100 -0.647 0.000 0.913 335 T CB -0.532 68.004 68.868 -0.553 0.000 1.056 335 T HN -0.090 nan 8.240 nan 0.000 0.576 336 D N 1.526 121.808 120.400 -0.197 0.000 2.217 336 D HA 0.326 4.966 4.640 0.000 0.000 0.243 336 D C -0.647 175.743 176.300 0.151 0.000 1.054 336 D CA -0.862 53.113 54.000 -0.041 0.000 0.838 336 D CB 1.127 41.903 40.800 -0.039 0.000 1.162 336 D HN 0.191 nan 8.370 nan 0.000 0.472 337 F N 2.797 122.812 119.950 0.108 0.000 2.543 337 F HA 0.265 4.792 4.527 0.000 0.000 0.375 337 F C -0.657 175.266 175.800 0.206 0.000 1.075 337 F CA -0.221 57.938 58.000 0.266 0.000 1.225 337 F CB 0.304 39.519 39.000 0.359 0.000 1.099 337 F HN -0.023 nan 8.300 nan 0.000 0.561 338 V N 8.331 128.136 119.914 -0.183 0.000 2.711 338 V HA 0.374 4.494 4.120 0.000 0.000 0.304 338 V C -0.582 175.392 176.094 -0.199 0.000 1.097 338 V CA -0.779 61.335 62.300 -0.309 0.000 0.906 338 V CB 2.112 33.875 31.823 -0.099 0.000 1.015 338 V HN 0.578 nan 8.190 nan 0.000 0.427 339 I N 3.748 124.173 120.570 -0.240 0.000 2.420 339 I HA 0.290 4.460 4.170 0.000 0.000 0.282 339 I C 1.255 177.403 176.117 0.052 0.000 1.019 339 I CA -0.051 61.235 61.300 -0.024 0.000 1.130 339 I CB 1.985 39.919 38.000 -0.110 0.000 1.262 339 I HN 0.588 nan 8.210 nan 0.000 0.454 340 S N 4.489 120.231 115.700 0.071 0.000 2.399 340 S HA -0.059 4.411 4.470 0.000 0.000 0.231 340 S C 0.842 175.478 174.600 0.059 0.000 1.022 340 S CA 1.094 59.321 58.200 0.046 0.000 0.983 340 S CB -0.113 63.113 63.200 0.043 0.000 0.803 340 S HN 0.653 nan 8.310 nan 0.000 0.480 341 R N -0.095 120.471 120.500 0.109 0.000 2.647 341 R HA 0.302 4.642 4.340 0.000 0.000 0.260 341 R C -2.297 174.107 176.300 0.173 0.000 1.154 341 R CA -0.620 55.533 56.100 0.089 0.000 1.029 341 R CB 0.904 31.239 30.300 0.057 0.000 1.262 341 R HN 0.294 nan 8.270 nan 0.000 0.437 342 Y N 0.659 121.009 120.300 0.083 0.000 2.421 342 Y HA 0.540 5.091 4.550 0.000 0.000 0.339 342 Y C -0.955 174.995 175.900 0.084 0.000 0.996 342 Y CA -1.050 57.067 58.100 0.028 0.000 1.046 342 Y CB 1.568 40.009 38.460 -0.032 0.000 1.226 342 Y HN 0.392 nan 8.280 nan 0.000 0.445 343 E N 2.869 123.168 120.200 0.166 0.000 2.313 343 E HA 0.615 4.965 4.350 0.000 0.000 0.272 343 E C -1.184 175.561 176.600 0.242 0.000 1.038 343 E CA -1.101 55.425 56.400 0.209 0.000 0.863 343 E CB 2.424 32.305 29.700 0.303 0.000 1.060 343 E HN 0.521 nan 8.360 nan 0.000 0.402 344 V N 3.582 123.644 119.914 0.248 0.000 2.686 344 V HA 0.318 4.438 4.120 0.000 0.000 0.306 344 V C -0.204 175.987 176.094 0.160 0.000 1.065 344 V CA -0.838 61.540 62.300 0.131 0.000 0.894 344 V CB 1.517 33.254 31.823 -0.142 0.000 1.004 344 V HN 0.536 nan 8.190 nan 0.000 0.424 345 I N 2.023 122.636 120.570 0.072 0.000 2.385 345 I HA 0.708 4.878 4.170 0.000 0.000 0.294 345 I C -0.202 175.924 176.117 0.014 0.000 0.988 345 I CA -0.301 60.979 61.300 -0.032 0.000 1.265 345 I CB 1.109 38.971 38.000 -0.230 0.000 1.388 345 I HN 0.553 nan 8.210 nan 0.000 0.480 346 K N 3.628 124.046 120.400 0.030 0.000 1.956 346 K HA 0.392 4.712 4.320 0.000 0.000 0.245 346 K C 0.361 176.960 176.600 -0.001 0.000 1.015 346 K CA -0.820 55.499 56.287 0.054 0.000 0.864 346 K CB 0.917 33.487 32.500 0.117 0.000 1.570 346 K HN 0.498 nan 8.250 nan 0.000 0.577 347 E N 1.392 121.597 120.200 0.007 0.000 2.409 347 E HA -0.135 4.215 4.350 0.000 0.000 0.198 347 E C 0.724 177.260 176.600 -0.106 0.000 1.024 347 E CA 0.881 57.259 56.400 -0.036 0.000 0.861 347 E CB -0.143 29.552 29.700 -0.010 0.000 0.788 347 E HN 0.395 nan 8.360 nan 0.000 0.521 348 N N 0.075 118.722 118.700 -0.087 0.000 2.270 348 N HA -0.006 4.734 4.740 0.000 0.000 0.198 348 N C 0.018 175.415 175.510 -0.189 0.000 1.117 348 N CA -0.027 52.947 53.050 -0.127 0.000 0.845 348 N CB 0.442 38.903 38.487 -0.043 0.000 0.980 348 N HN -0.193 nan 8.380 nan 0.000 0.486 349 S N -0.424 115.157 115.700 -0.198 0.000 2.718 349 S HA 0.557 5.027 4.470 0.000 0.000 0.300 349 S C -1.181 173.234 174.600 -0.308 0.000 1.117 349 S CA -0.479 57.619 58.200 -0.170 0.000 1.002 349 S CB 0.907 64.058 63.200 -0.082 0.000 1.092 349 S HN 0.155 nan 8.310 nan 0.000 0.542 350 Y N -0.139 120.116 120.300 -0.075 0.000 2.477 350 Y HA 0.545 5.095 4.550 -0.000 0.000 0.347 350 Y C -0.520 175.205 175.900 -0.293 0.000 0.981 350 Y CA -0.918 57.038 58.100 -0.240 0.000 1.033 350 Y CB 1.520 39.718 38.460 -0.435 0.000 1.245 350 Y HN 0.326 nan 8.280 nan 0.000 0.455 351 V N 4.062 123.923 119.914 -0.089 0.000 2.459 351 V HA 0.419 4.539 4.120 0.000 0.000 0.295 351 V C -1.253 174.757 176.094 -0.140 0.000 1.029 351 V CA -1.073 61.213 62.300 -0.024 0.000 0.874 351 V CB 1.065 32.934 31.823 0.078 0.000 0.985 351 V HN 0.584 nan 8.190 nan 0.000 0.438 352 Y N 3.015 123.395 120.300 0.135 0.000 2.393 352 Y HA 0.690 5.240 4.550 0.000 0.000 0.341 352 Y C -0.078 175.866 175.900 0.074 0.000 0.988 352 Y CA -1.006 57.154 58.100 0.100 0.000 1.078 352 Y CB 2.109 40.597 38.460 0.046 0.000 1.203 352 Y HN 0.321 nan 8.280 nan 0.000 0.453 353 V N 3.703 123.774 119.914 0.262 0.000 2.409 353 V HA 0.260 4.380 4.120 0.000 0.000 0.290 353 V C -0.798 175.485 176.094 0.314 0.000 1.017 353 V CA -1.044 61.366 62.300 0.183 0.000 0.841 353 V CB 1.313 33.135 31.823 -0.001 0.000 1.003 353 V HN 0.695 nan 8.190 nan 0.000 0.426 354 D N 3.333 123.890 120.400 0.262 0.000 2.256 354 D HA 0.341 4.981 4.640 0.000 0.000 0.250 354 D C -0.838 175.681 176.300 0.364 0.000 1.093 354 D CA 0.177 54.328 54.000 0.252 0.000 0.882 354 D CB 2.037 42.930 40.800 0.155 0.000 1.185 354 D HN 0.572 nan 8.370 nan 0.000 0.437 355 Y N 1.688 122.144 120.300 0.261 0.000 2.462 355 Y HA 0.489 5.039 4.550 -0.000 0.000 0.346 355 Y C -1.579 174.356 175.900 0.059 0.000 0.976 355 Y CA -1.046 57.204 58.100 0.250 0.000 1.044 355 Y CB 1.604 40.298 38.460 0.390 0.000 1.230 355 Y HN 0.523 nan 8.280 nan 0.000 0.455 356 W N 7.160 127.826 121.300 -1.057 0.000 3.217 356 W HA 0.521 5.181 4.660 0.000 0.000 0.323 356 W C -2.184 173.463 176.519 -1.453 0.000 1.216 356 W CA -0.513 56.054 57.345 -1.296 0.000 1.194 356 W CB 1.419 30.505 29.460 -0.622 0.000 1.397 356 W HN 0.698 nan 8.180 nan 0.000 0.537 357 D N 1.473 120.429 120.400 -2.407 0.000 2.583 357 D HA 0.222 4.862 4.640 0.000 0.000 0.248 357 D C 0.083 175.132 176.300 -2.084 0.000 1.209 357 D CA -0.498 52.443 54.000 -1.766 0.000 0.848 357 D CB 1.399 41.758 40.800 -0.736 0.000 1.431 357 D HN 0.321 nan 8.370 nan 0.000 0.436 358 D N -0.449 119.143 120.400 -1.347 0.000 2.338 358 D HA 0.010 4.650 4.640 0.000 0.000 0.239 358 D C 0.301 176.400 176.300 -0.335 0.000 1.095 358 D CA -0.130 53.426 54.000 -0.740 0.000 0.888 358 D CB -0.623 40.011 40.800 -0.276 0.000 0.899 358 D HN 0.364 nan 8.370 nan 0.000 0.525 359 S N -0.998 114.541 115.700 -0.269 0.000 2.634 359 S HA 0.074 4.544 4.470 0.000 0.000 0.261 359 S C 1.220 175.751 174.600 -0.114 0.000 1.271 359 S CA -0.518 57.610 58.200 -0.121 0.000 0.985 359 S CB 1.722 64.891 63.200 -0.052 0.000 0.968 359 S HN 0.002 nan 8.310 nan 0.000 0.568 360 Q N 1.078 120.792 119.800 -0.143 0.000 2.135 360 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 360 Q C 2.176 177.856 176.000 -0.533 0.000 0.981 360 Q CA 2.209 57.884 55.803 -0.213 0.000 0.856 360 Q CB -1.165 27.505 28.738 -0.113 0.000 0.902 360 Q HN 0.929 nan 8.270 nan 0.000 0.425 361 A N -0.736 121.610 122.820 -0.791 0.000 1.986 361 A HA -0.170 4.150 4.320 0.000 0.000 0.220 361 A C 1.599 178.668 177.584 -0.858 0.000 1.171 361 A CA 1.570 52.845 52.037 -1.271 0.000 0.640 361 A CB -0.803 17.746 19.000 -0.751 0.000 0.811 361 A HN 0.494 nan 8.150 nan 0.000 0.451 362 F N -0.183 119.608 119.950 -0.264 0.000 2.743 362 F HA 0.144 4.671 4.527 -0.000 0.000 0.297 362 F C 1.209 176.994 175.800 -0.026 0.000 1.131 362 F CA 0.029 57.957 58.000 -0.120 0.000 1.426 362 F CB 0.088 38.944 39.000 -0.239 0.000 1.116 362 F HN -0.009 nan 8.300 nan 0.000 0.583 363 R N 1.768 122.282 120.500 0.022 0.000 2.489 363 R HA -0.015 4.325 4.340 0.000 0.000 0.287 363 R C 0.399 176.732 176.300 0.055 0.000 1.053 363 R CA 0.030 56.166 56.100 0.060 0.000 1.036 363 R CB -0.068 30.241 30.300 0.015 0.000 0.966 363 R HN 0.205 nan 8.270 nan 0.000 0.432 364 N N 1.172 119.917 118.700 0.076 0.000 2.678 364 N HA -0.242 4.498 4.740 0.000 0.000 0.249 364 N C -0.106 175.461 175.510 0.095 0.000 1.119 364 N CA 1.030 54.129 53.050 0.083 0.000 0.718 364 N CB -0.637 37.907 38.487 0.094 0.000 1.060 364 N HN 0.668 nan 8.380 nan 0.000 0.552 365 M N 0.935 120.575 119.600 0.067 0.000 2.628 365 M HA 0.057 4.538 4.480 0.000 0.000 0.326 365 M C 0.639 176.932 176.300 -0.012 0.000 1.613 365 M CA 0.378 55.703 55.300 0.042 0.000 1.387 365 M CB 0.221 32.824 32.600 0.004 0.000 1.761 365 M HN -0.016 nan 8.290 nan 0.000 0.459 366 V N 4.921 124.809 119.914 -0.044 0.000 3.229 366 V HA 0.098 4.218 4.120 0.000 0.000 0.239 366 V C -0.698 175.130 176.094 -0.445 0.000 1.390 366 V CA 0.158 62.292 62.300 -0.275 0.000 1.231 366 V CB 0.307 31.893 31.823 -0.396 0.000 1.025 366 V HN 0.675 nan 8.190 nan 0.000 0.461 367 Y N 0.799 121.120 120.300 0.035 0.000 2.555 367 Y HA 0.713 5.263 4.550 -0.000 0.000 0.326 367 Y C -0.345 175.561 175.900 0.010 0.000 0.984 367 Y CA -0.721 57.380 58.100 0.002 0.000 1.298 367 Y CB 1.544 39.988 38.460 -0.028 0.000 1.094 367 Y HN -0.120 nan 8.280 nan 0.000 0.500 368 V N 4.718 124.694 119.914 0.103 0.000 2.715 368 V HA 0.738 4.858 4.120 0.000 0.000 0.310 368 V C -0.359 175.764 176.094 0.048 0.000 1.054 368 V CA -1.031 61.310 62.300 0.067 0.000 0.928 368 V CB 2.316 34.151 31.823 0.021 0.000 1.007 368 V HN 0.789 nan 8.190 nan 0.000 0.437 369 R N 0.961 121.488 120.500 0.044 0.000 2.752 369 R HA 0.623 4.963 4.340 0.000 0.000 0.271 369 R C -0.223 176.101 176.300 0.040 0.000 1.026 369 R CA -0.304 55.816 56.100 0.033 0.000 0.901 369 R CB 1.393 31.709 30.300 0.027 0.000 1.243 369 R HN 0.523 nan 8.270 nan 0.000 0.463 370 S N -0.532 115.190 115.700 0.037 0.000 3.587 370 S HA -0.162 4.308 4.470 0.000 0.000 0.337 370 S C -0.158 174.481 174.600 0.065 0.000 1.119 370 S CA 0.859 59.089 58.200 0.050 0.000 0.976 370 S CB -1.313 61.924 63.200 0.061 0.000 0.922 370 S HN 0.512 nan 8.310 nan 0.000 0.503 371 L N 1.516 122.769 121.223 0.050 0.000 2.369 371 L HA 0.626 4.966 4.340 0.000 0.000 0.279 371 L C 0.160 177.070 176.870 0.068 0.000 1.108 371 L CA 0.711 55.584 54.840 0.056 0.000 0.852 371 L CB 0.191 42.249 42.059 -0.001 0.000 1.169 371 L HN 0.381 nan 8.230 nan 0.000 0.452 372 A N 4.438 127.331 122.820 0.122 0.000 2.515 372 A HA 0.985 5.305 4.320 0.000 0.000 0.298 372 A C -1.261 176.445 177.584 0.202 0.000 1.059 372 A CA -0.049 52.064 52.037 0.127 0.000 0.698 372 A CB 1.621 20.683 19.000 0.103 0.000 1.289 372 A HN 1.246 nan 8.150 nan 0.000 0.404 373 A N 1.421 124.353 122.820 0.187 0.000 2.520 373 A HA 0.768 5.088 4.320 0.000 0.000 0.298 373 A C -1.305 176.371 177.584 0.152 0.000 1.051 373 A CA -0.630 51.550 52.037 0.237 0.000 0.690 373 A CB 1.331 20.555 19.000 0.373 0.000 1.281 373 A HN 0.747 nan 8.150 nan 0.000 0.402 374 N N 0.537 119.312 118.700 0.125 0.000 2.442 374 N HA 0.690 5.430 4.740 0.000 0.000 0.274 374 N C -1.299 174.250 175.510 0.064 0.000 1.002 374 N CA -0.114 52.987 53.050 0.085 0.000 0.910 374 N CB 1.321 39.849 38.487 0.069 0.000 1.244 374 N HN 0.575 nan 8.380 nan 0.000 0.492 375 L N 1.497 122.760 121.223 0.066 0.000 2.381 375 L HA 0.579 4.920 4.340 0.000 0.000 0.268 375 L C -0.043 176.879 176.870 0.087 0.000 0.997 375 L CA -1.187 53.686 54.840 0.054 0.000 0.818 375 L CB 1.581 43.674 42.059 0.056 0.000 1.310 375 L HN 0.373 nan 8.230 nan 0.000 0.416 376 N N 0.400 119.138 118.700 0.064 0.000 2.354 376 N HA 0.185 4.925 4.740 0.000 0.000 0.246 376 N C -0.208 175.354 175.510 0.086 0.000 1.285 376 N CA -0.176 52.914 53.050 0.067 0.000 0.925 376 N CB 0.983 39.494 38.487 0.039 0.000 1.174 376 N HN 0.581 nan 8.380 nan 0.000 0.478 377 S N -0.793 114.957 115.700 0.083 0.000 2.672 377 S HA 0.618 5.088 4.470 0.000 0.000 0.276 377 S C -0.712 173.867 174.600 -0.036 0.000 1.207 377 S CA -0.640 57.587 58.200 0.045 0.000 1.002 377 S CB 0.675 63.951 63.200 0.127 0.000 0.998 377 S HN 0.263 nan 8.310 nan 0.000 0.542 378 V N 3.954 123.788 119.914 -0.133 0.000 2.888 378 V HA 0.560 4.680 4.120 0.000 0.000 0.309 378 V C -1.314 174.678 176.094 -0.170 0.000 1.114 378 V CA -0.789 61.439 62.300 -0.119 0.000 0.940 378 V CB 1.854 33.610 31.823 -0.112 0.000 1.021 378 V HN 0.904 nan 8.190 nan 0.000 0.426 379 I N 5.501 126.003 120.570 -0.114 0.000 2.336 379 I HA 0.443 4.613 4.170 0.000 0.000 0.292 379 I C -0.531 175.484 176.117 -0.170 0.000 0.991 379 I CA -0.330 60.902 61.300 -0.113 0.000 1.227 379 I CB 1.353 39.334 38.000 -0.032 0.000 1.366 379 I HN 0.483 nan 8.210 nan 0.000 0.466 380 C N 4.326 123.478 119.300 -0.248 0.000 2.303 380 C HA 0.623 5.083 4.460 0.000 0.000 0.326 380 C C 0.674 175.628 174.990 -0.061 0.000 1.285 380 C CA -0.494 58.316 59.018 -0.347 0.000 1.675 380 C CB 0.708 28.160 27.740 -0.482 0.000 2.289 380 C HN 0.810 nan 8.230 nan 0.000 0.512 381 T N 0.336 114.940 114.554 0.082 0.000 2.912 381 T HA 0.742 5.092 4.350 0.000 0.000 0.288 381 T C 0.035 174.767 174.700 0.054 0.000 1.030 381 T CA -0.326 61.807 62.100 0.055 0.000 1.020 381 T CB 1.754 70.655 68.868 0.054 0.000 1.056 381 T HN 0.879 nan 8.240 nan 0.000 0.480 382 G N 0.322 109.122 108.800 -0.001 0.000 2.372 382 G HA2 0.559 4.519 3.960 0.000 0.000 0.283 382 G HA3 0.559 4.519 3.960 0.000 0.000 0.283 382 G C 0.395 175.278 174.900 -0.028 0.000 1.177 382 G CA -0.499 44.579 45.100 -0.037 0.000 0.842 382 G HN 1.012 nan 8.290 nan 0.000 0.503 383 G N 0.858 109.639 108.800 -0.033 0.000 2.543 383 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 383 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 383 G C -0.637 174.236 174.900 -0.045 0.000 1.310 383 G CA -0.520 44.559 45.100 -0.036 0.000 1.025 383 G HN 0.498 nan 8.290 nan 0.000 0.502 384 D N -1.364 119.005 120.400 -0.052 0.000 2.329 384 D HA 0.426 5.066 4.640 0.000 0.000 0.246 384 D C -1.200 175.053 176.300 -0.078 0.000 1.111 384 D CA 0.453 54.412 54.000 -0.067 0.000 0.941 384 D CB 1.381 42.132 40.800 -0.082 0.000 1.169 384 D HN 0.222 nan 8.370 nan 0.000 0.441 385 Y N 0.344 120.476 120.300 -0.280 0.000 2.315 385 Y HA 0.249 4.799 4.550 0.000 0.000 0.324 385 Y C -0.957 174.552 175.900 -0.650 0.000 1.062 385 Y CA -0.518 57.311 58.100 -0.451 0.000 1.159 385 Y CB 1.211 39.341 38.460 -0.550 0.000 1.145 385 Y HN 0.174 nan 8.280 nan 0.000 0.442 386 S N 5.928 121.124 115.700 -0.839 0.000 2.513 386 S HA 0.383 4.853 4.470 0.000 0.000 0.276 386 S C -0.896 173.177 174.600 -0.878 0.000 1.254 386 S CA -0.324 57.526 58.200 -0.583 0.000 1.053 386 S CB 0.093 63.203 63.200 -0.149 0.000 0.958 386 S HN 0.478 nan 8.310 nan 0.000 0.491 387 F N 2.329 122.042 119.950 -0.395 0.000 2.384 387 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 387 F C 0.857 176.316 175.800 -0.568 0.000 1.143 387 F CA -0.841 56.785 58.000 -0.622 0.000 1.216 387 F CB -0.133 38.341 39.000 -0.877 0.000 1.512 387 F HN 0.588 nan 8.300 nan 0.000 0.573 388 A N 5.019 127.477 122.820 -0.604 0.000 2.454 388 A HA 0.621 4.941 4.320 0.000 0.000 0.260 388 A C -0.180 176.925 177.584 -0.798 0.000 1.106 388 A CA -0.113 50.968 52.037 -1.593 0.000 0.780 388 A CB 0.100 18.137 19.000 -1.604 0.000 1.044 388 A HN 0.767 nan 8.150 nan 0.000 0.498 389 L N 2.732 123.376 121.223 -0.965 0.000 2.211 389 L HA 0.451 4.791 4.340 0.000 0.000 0.259 389 L C -1.546 175.155 176.870 -0.283 0.000 1.031 389 L CA -2.172 52.437 54.840 -0.384 0.000 0.877 389 L CB 0.703 42.728 42.059 -0.056 0.000 1.457 389 L HN 0.382 nan 8.230 nan 0.000 0.466 390 P HA -0.070 nan 4.420 nan 0.000 0.210 390 P C -0.347 177.023 177.300 0.117 0.000 1.189 390 P CA 0.971 63.950 63.100 -0.202 0.000 0.920 390 P CB 0.235 31.670 31.700 -0.441 0.000 0.782 391 V N -3.118 116.967 119.914 0.284 0.000 3.114 391 V HA 0.739 4.859 4.120 0.000 0.000 0.308 391 V C -0.013 176.273 176.094 0.320 0.000 1.168 391 V CA -0.167 62.307 62.300 0.290 0.000 1.015 391 V CB 1.379 33.340 31.823 0.229 0.000 1.050 391 V HN 0.545 nan 8.190 nan 0.000 0.433 392 G N 1.980 110.929 108.800 0.247 0.000 2.570 392 G HA2 0.078 4.038 3.960 0.000 0.000 0.686 392 G HA3 0.078 4.038 3.960 0.000 0.000 0.686 392 G C -1.177 173.869 174.900 0.244 0.000 1.257 392 G CA -0.801 44.423 45.100 0.207 0.000 0.846 392 G HN 0.733 nan 8.290 nan 0.000 0.627 393 Q N -0.411 119.483 119.800 0.157 0.000 2.332 393 Q HA 0.449 4.789 4.340 0.000 0.000 0.263 393 Q C 0.074 176.223 176.000 0.249 0.000 0.979 393 Q CA 0.030 55.900 55.803 0.112 0.000 0.885 393 Q CB 0.355 29.114 28.738 0.035 0.000 1.218 393 Q HN 0.522 nan 8.270 nan 0.000 0.405 394 W N 4.839 126.114 121.300 -0.042 0.000 2.251 394 W HA 0.240 4.900 4.660 0.000 0.000 0.327 394 W C -2.001 174.449 176.519 -0.115 0.000 1.361 394 W CA -2.364 54.933 57.345 -0.080 0.000 1.234 394 W CB -0.662 28.748 29.460 -0.083 0.000 1.212 394 W HN 0.528 nan 8.180 nan 0.000 0.557 395 P HA 0.270 nan 4.420 nan 0.000 0.277 395 P C -0.802 176.544 177.300 0.077 0.000 1.240 395 P CA -0.308 62.766 63.100 -0.043 0.000 0.798 395 P CB 1.143 32.624 31.700 -0.364 0.000 0.979 396 V N 3.566 123.524 119.914 0.074 0.000 2.569 396 V HA 0.297 4.417 4.120 0.000 0.000 0.301 396 V C -0.240 175.888 176.094 0.057 0.000 1.044 396 V CA -0.594 61.715 62.300 0.016 0.000 0.874 396 V CB 1.758 33.563 31.823 -0.030 0.000 1.002 396 V HN 0.571 nan 8.190 nan 0.000 0.424 397 M N 4.488 124.133 119.600 0.076 0.000 2.184 397 M HA 0.435 4.915 4.480 0.000 0.000 0.351 397 M C -0.206 176.091 176.300 -0.005 0.000 1.395 397 M CA 0.812 56.154 55.300 0.071 0.000 1.117 397 M CB 0.678 33.302 32.600 0.040 0.000 1.708 397 M HN 0.765 nan 8.290 nan 0.000 0.468 398 T N 3.649 118.217 114.554 0.023 0.000 2.912 398 T HA 0.779 5.129 4.350 0.000 0.000 0.299 398 T C -0.362 174.364 174.700 0.043 0.000 1.052 398 T CA 0.558 62.662 62.100 0.006 0.000 0.996 398 T CB 1.275 70.138 68.868 -0.008 0.000 1.070 398 T HN 1.191 nan 8.240 nan 0.000 0.465 399 G N 1.514 110.326 108.800 0.020 0.000 2.627 399 G HA2 0.449 4.409 3.960 0.000 0.000 0.214 399 G HA3 0.449 4.409 3.960 0.000 0.000 0.214 399 G C 0.297 175.237 174.900 0.066 0.000 1.331 399 G CA 0.118 45.243 45.100 0.042 0.000 0.891 399 G HN 2.450 nan 8.290 nan 0.000 0.539 400 G N -2.047 106.811 108.800 0.097 0.000 2.784 400 G HA2 0.595 4.555 3.960 0.000 0.000 0.686 400 G HA3 0.595 4.555 3.960 0.000 0.000 0.686 400 G C -0.129 174.805 174.900 0.058 0.000 1.156 400 G CA 0.876 46.045 45.100 0.115 0.000 0.757 400 G HN 3.020 nan 8.290 nan 0.000 0.642 401 A N -0.067 122.803 122.820 0.084 0.000 2.583 401 A HA 1.071 5.391 4.320 0.000 0.000 0.298 401 A C -0.234 177.390 177.584 0.066 0.000 1.055 401 A CA 0.420 52.491 52.037 0.056 0.000 0.714 401 A CB 1.307 20.348 19.000 0.067 0.000 1.277 401 A HN 2.578 nan 8.150 nan 0.000 0.406 402 V N -0.744 119.175 119.914 0.009 0.000 3.049 402 V HA 0.970 5.090 4.120 0.000 0.000 0.309 402 V C -0.259 175.802 176.094 -0.055 0.000 1.148 402 V CA -0.217 62.083 62.300 0.001 0.000 0.990 402 V CB 1.653 33.467 31.823 -0.015 0.000 1.039 402 V HN 1.774 nan 8.190 nan 0.000 0.430 403 S N 3.099 118.759 115.700 -0.066 0.000 2.472 403 S HA 0.862 5.332 4.470 0.000 0.000 0.303 403 S C -0.927 173.437 174.600 -0.394 0.000 1.099 403 S CA -0.708 57.370 58.200 -0.203 0.000 1.077 403 S CB 1.464 64.593 63.200 -0.118 0.000 1.031 403 S HN 0.774 nan 8.310 nan 0.000 0.487 404 L N 3.996 124.949 121.223 -0.450 0.000 2.289 404 L HA 0.469 4.809 4.340 0.000 0.000 0.285 404 L C -0.016 176.601 176.870 -0.421 0.000 1.049 404 L CA 0.025 54.657 54.840 -0.345 0.000 0.804 404 L CB 0.556 42.392 42.059 -0.371 0.000 1.195 404 L HN 0.727 nan 8.230 nan 0.000 0.428 405 H N 1.252 120.473 119.070 0.252 0.000 2.658 405 H HA 0.227 4.783 4.556 -0.000 0.000 0.337 405 H C -0.288 175.220 175.328 0.300 0.000 1.009 405 H CA -0.663 55.535 56.048 0.249 0.000 1.231 405 H CB 2.075 31.917 29.762 0.133 0.000 1.508 405 H HN 0.518 nan 8.280 nan 0.000 0.517 406 S N 2.186 118.103 115.700 0.361 0.000 2.593 406 S HA 0.205 4.675 4.470 0.000 0.000 0.300 406 S C 0.514 175.123 174.600 0.015 0.000 1.267 406 S CA 0.067 58.271 58.200 0.006 0.000 1.065 406 S CB -0.201 63.016 63.200 0.028 0.000 0.807 406 S HN 0.789 nan 8.310 nan 0.000 0.499 407 A N 4.177 126.943 122.820 -0.091 0.000 3.365 407 A HA 0.670 4.990 4.320 0.000 0.000 0.258 407 A C 0.437 177.970 177.584 -0.085 0.000 0.964 407 A CA 0.052 52.075 52.037 -0.022 0.000 0.988 407 A CB -0.312 18.732 19.000 0.072 0.000 1.193 407 A HN 1.950 nan 8.150 nan 0.000 0.508 408 G N -0.840 107.910 108.800 -0.083 0.000 2.617 408 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 408 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 408 G C -1.095 173.721 174.900 -0.139 0.000 1.214 408 G CA -0.295 44.749 45.100 -0.093 0.000 0.796 408 G HN 1.336 nan 8.290 nan 0.000 0.654 409 V N 0.454 120.275 119.914 -0.156 0.000 2.841 409 V HA 0.941 5.061 4.120 0.000 0.000 0.310 409 V C 0.286 176.239 176.094 -0.236 0.000 1.090 409 V CA 0.032 62.157 62.300 -0.292 0.000 0.930 409 V CB 1.973 33.569 31.823 -0.379 0.000 1.014 409 V HN 1.527 nan 8.190 nan 0.000 0.425 410 T N 2.784 117.178 114.554 -0.266 0.000 2.816 410 T HA 0.658 5.008 4.350 0.000 0.000 0.299 410 T C -1.201 173.382 174.700 -0.195 0.000 1.230 410 T CA -0.476 61.513 62.100 -0.185 0.000 1.007 410 T CB 1.473 70.261 68.868 -0.133 0.000 1.289 410 T HN 0.491 nan 8.240 nan 0.000 0.508 411 L N 2.764 123.902 121.223 -0.142 0.000 2.418 411 L HA 0.666 5.006 4.340 0.000 0.000 0.265 411 L C 0.435 177.240 176.870 -0.109 0.000 1.143 411 L CA -0.331 54.435 54.840 -0.123 0.000 0.809 411 L CB 1.350 43.346 42.059 -0.106 0.000 1.124 411 L HN 0.915 nan 8.230 nan 0.000 0.456 412 S N 0.150 115.793 115.700 -0.095 0.000 2.672 412 S HA 0.610 5.080 4.470 0.000 0.000 0.271 412 S C -0.876 173.640 174.600 -0.140 0.000 1.171 412 S CA -0.821 57.320 58.200 -0.098 0.000 0.817 412 S CB 2.129 65.282 63.200 -0.079 0.000 1.150 412 S HN 0.455 nan 8.310 nan 0.000 0.478 413 T N 1.610 116.023 114.554 -0.235 0.000 2.861 413 T HA 0.508 4.858 4.350 0.000 0.000 0.287 413 T C -1.289 173.085 174.700 -0.543 0.000 1.003 413 T CA -0.575 61.235 62.100 -0.484 0.000 0.977 413 T CB 1.582 69.923 68.868 -0.879 0.000 0.996 413 T HN 0.599 nan 8.240 nan 0.000 0.448 414 Q N 2.124 121.642 119.800 -0.470 0.000 2.398 414 Q HA 0.338 4.678 4.340 0.000 0.000 0.251 414 Q C -1.002 174.752 176.000 -0.410 0.000 0.999 414 Q CA -0.393 55.223 55.803 -0.311 0.000 0.874 414 Q CB 0.736 29.338 28.738 -0.227 0.000 1.215 414 Q HN 0.552 nan 8.270 nan 0.000 0.470 415 F N 2.314 122.207 119.950 -0.095 0.000 2.462 415 F HA 0.085 4.612 4.527 0.000 0.000 0.354 415 F C 1.383 177.131 175.800 -0.086 0.000 1.192 415 F CA -0.406 57.536 58.000 -0.096 0.000 1.173 415 F CB 0.160 39.128 39.000 -0.054 0.000 1.402 415 F HN 0.360 nan 8.300 nan 0.000 0.595 416 T N -2.299 112.240 114.554 -0.025 0.000 2.771 416 T HA 0.130 4.480 4.350 0.000 0.000 0.290 416 T C 1.106 175.838 174.700 0.053 0.000 1.005 416 T CA -0.699 61.388 62.100 -0.021 0.000 0.944 416 T CB 0.823 69.596 68.868 -0.157 0.000 1.147 416 T HN 0.337 nan 8.240 nan 0.000 0.534 417 D N -0.816 119.626 120.400 0.070 0.000 2.218 417 D HA 0.052 4.692 4.640 0.000 0.000 0.204 417 D C 0.915 177.321 176.300 0.176 0.000 0.976 417 D CA 0.996 55.054 54.000 0.098 0.000 0.853 417 D CB -0.158 40.687 40.800 0.075 0.000 0.939 417 D HN 0.441 nan 8.370 nan 0.000 0.481 418 F N 0.464 120.384 119.950 -0.050 0.000 2.294 418 F HA 0.196 4.723 4.527 -0.000 0.000 0.241 418 F C 0.289 176.042 175.800 -0.080 0.000 1.009 418 F CA -0.314 57.652 58.000 -0.057 0.000 1.165 418 F CB -0.350 38.611 39.000 -0.064 0.000 1.445 418 F HN -0.390 nan 8.300 nan 0.000 0.632 419 V N 1.670 121.396 119.914 -0.314 0.000 2.775 419 V HA 0.278 4.398 4.120 0.000 0.000 0.299 419 V C -0.045 175.842 176.094 -0.344 0.000 1.062 419 V CA -0.458 61.563 62.300 -0.465 0.000 1.063 419 V CB 0.929 32.454 31.823 -0.497 0.000 0.994 419 V HN 0.330 nan 8.190 nan 0.000 0.483 420 S N 4.898 120.402 115.700 -0.326 0.000 2.423 420 S HA 0.531 5.001 4.470 0.000 0.000 0.317 420 S C -0.331 174.010 174.600 -0.432 0.000 1.065 420 S CA -0.463 57.530 58.200 -0.345 0.000 1.111 420 S CB 0.245 63.304 63.200 -0.235 0.000 0.968 420 S HN 0.483 nan 8.310 nan 0.000 0.474 421 L N 3.802 124.694 121.223 -0.550 0.000 2.313 421 L HA 0.309 4.649 4.340 0.000 0.000 0.282 421 L C 0.083 176.776 176.870 -0.295 0.000 1.092 421 L CA -0.671 53.812 54.840 -0.594 0.000 0.831 421 L CB 0.002 41.453 42.059 -1.014 0.000 1.159 421 L HN 0.481 nan 8.230 nan 0.000 0.442 422 N N 1.884 120.547 118.700 -0.061 0.000 2.431 422 N HA 0.213 4.953 4.740 0.000 0.000 0.265 422 N C -0.668 174.999 175.510 0.262 0.000 1.184 422 N CA 0.162 53.249 53.050 0.061 0.000 0.943 422 N CB 0.762 39.319 38.487 0.117 0.000 1.080 422 N HN 0.560 nan 8.380 nan 0.000 0.477 423 S N 1.099 116.883 115.700 0.140 0.000 2.740 423 S HA 0.582 5.052 4.470 0.000 0.000 0.300 423 S C -0.750 173.932 174.600 0.138 0.000 1.147 423 S CA -0.840 57.498 58.200 0.229 0.000 0.871 423 S CB 1.214 64.486 63.200 0.120 0.000 1.173 423 S HN 0.254 nan 8.310 nan 0.000 0.510 424 L N 1.568 122.881 121.223 0.150 0.000 2.333 424 L HA 0.578 4.918 4.340 0.000 0.000 0.280 424 L C -0.142 176.590 176.870 -0.230 0.000 1.004 424 L CA -0.496 54.253 54.840 -0.151 0.000 0.820 424 L CB 1.627 43.499 42.059 -0.311 0.000 1.247 424 L HN 0.515 nan 8.230 nan 0.000 0.416 425 R N 3.105 123.416 120.500 -0.314 0.000 2.229 425 R HA 0.449 4.789 4.340 0.000 0.000 0.332 425 R C -1.484 174.610 176.300 -0.344 0.000 0.989 425 R CA -0.437 55.556 56.100 -0.179 0.000 0.842 425 R CB 0.606 30.854 30.300 -0.087 0.000 1.119 425 R HN 0.302 nan 8.270 nan 0.000 0.456 426 F N 3.701 123.625 119.950 -0.044 0.000 2.405 426 F HA 0.386 4.913 4.527 0.000 0.000 0.355 426 F C 0.852 176.422 175.800 -0.384 0.000 1.121 426 F CA -0.515 57.325 58.000 -0.267 0.000 1.112 426 F CB 1.158 39.963 39.000 -0.325 0.000 1.126 426 F HN 0.335 nan 8.300 nan 0.000 0.481 427 R N 3.469 123.784 120.500 -0.307 0.000 2.368 427 R HA 0.558 4.898 4.340 0.000 0.000 0.302 427 R C -1.792 174.158 176.300 -0.582 0.000 1.002 427 R CA -0.403 55.470 56.100 -0.378 0.000 0.929 427 R CB 0.607 30.718 30.300 -0.316 0.000 1.073 427 R HN 0.496 nan 8.270 nan 0.000 0.464 428 F N 4.166 124.038 119.950 -0.129 0.000 2.477 428 F HA 0.401 4.928 4.527 0.000 0.000 0.335 428 F C 0.351 176.213 175.800 0.103 0.000 1.130 428 F CA -0.835 57.154 58.000 -0.018 0.000 0.948 428 F CB 1.499 40.447 39.000 -0.086 0.000 1.154 428 F HN 0.466 nan 8.300 nan 0.000 0.439 429 R N 3.226 123.922 120.500 0.327 0.000 2.543 429 R HA 0.831 5.171 4.340 0.000 0.000 0.268 429 R C -1.419 174.981 176.300 0.166 0.000 1.067 429 R CA -0.672 55.582 56.100 0.257 0.000 1.142 429 R CB 0.928 31.372 30.300 0.239 0.000 1.110 429 R HN 0.671 nan 8.270 nan 0.000 0.549 430 L N 0.276 121.532 121.223 0.055 0.000 2.341 430 L HA 0.509 4.849 4.340 0.000 0.000 0.267 430 L C -0.484 176.442 176.870 0.093 0.000 1.009 430 L CA -1.050 53.825 54.840 0.058 0.000 0.819 430 L CB 2.540 44.596 42.059 -0.006 0.000 1.323 430 L HN 0.718 nan 8.230 nan 0.000 0.425 431 T N 1.200 115.828 114.554 0.123 0.000 2.841 431 T HA 0.394 4.744 4.350 0.000 0.000 0.285 431 T C -0.315 174.435 174.700 0.083 0.000 0.991 431 T CA -0.503 61.670 62.100 0.123 0.000 0.966 431 T CB 1.839 70.839 68.868 0.220 0.000 0.962 431 T HN 0.419 nan 8.240 nan 0.000 0.438 432 V N 1.835 121.789 119.914 0.065 0.000 2.715 432 V HA 0.593 4.713 4.120 0.000 0.000 0.299 432 V C 0.037 176.184 176.094 0.088 0.000 1.054 432 V CA -0.292 62.066 62.300 0.096 0.000 1.077 432 V CB 0.652 32.552 31.823 0.128 0.000 0.972 432 V HN 0.733 nan 8.190 nan 0.000 0.484 433 E N 1.552 121.839 120.200 0.144 0.000 2.378 433 E HA 0.495 4.845 4.350 0.000 0.000 0.265 433 E C -0.860 175.885 176.600 0.241 0.000 0.932 433 E CA -0.935 55.546 56.400 0.135 0.000 0.795 433 E CB 1.633 31.388 29.700 0.092 0.000 1.296 433 E HN 0.789 nan 8.360 nan 0.000 0.438 434 E N 2.108 122.427 120.200 0.198 0.000 2.349 434 E HA 0.309 4.659 4.350 0.000 0.000 0.265 434 E C -1.903 174.774 176.600 0.129 0.000 1.064 434 E CA -1.505 55.033 56.400 0.230 0.000 0.886 434 E CB 0.536 30.332 29.700 0.160 0.000 1.036 434 E HN 0.249 nan 8.360 nan 0.000 0.413 435 P HA 0.129 nan 4.420 nan 0.000 0.283 435 P C -0.372 176.899 177.300 -0.047 0.000 1.278 435 P CA -0.481 62.651 63.100 0.053 0.000 0.834 435 P CB 0.925 32.632 31.700 0.011 0.000 1.150 436 S N 0.294 115.803 115.700 -0.318 0.000 2.617 436 S HA 0.490 4.960 4.470 0.000 0.000 0.259 436 S C 0.192 174.634 174.600 -0.263 0.000 1.301 436 S CA -0.464 57.310 58.200 -0.711 0.000 0.984 436 S CB -0.259 62.262 63.200 -1.133 0.000 0.954 436 S HN 0.486 nan 8.310 nan 0.000 0.572 437 F N -0.900 118.869 119.950 -0.302 0.000 2.541 437 F HA 0.904 5.431 4.527 -0.000 0.000 0.331 437 F C -0.091 175.615 175.800 -0.156 0.000 1.057 437 F CA -0.631 57.258 58.000 -0.186 0.000 0.975 437 F CB 1.337 40.242 39.000 -0.158 0.000 1.246 437 F HN 0.901 nan 8.300 nan 0.000 0.484 438 S N 0.677 116.426 115.700 0.083 0.000 2.672 438 S HA 0.749 5.219 4.470 0.000 0.000 0.271 438 S C -1.512 173.123 174.600 0.059 0.000 1.171 438 S CA -0.995 57.194 58.200 -0.018 0.000 0.817 438 S CB 1.457 64.607 63.200 -0.083 0.000 1.150 438 S HN 0.768 nan 8.310 nan 0.000 0.478 439 I N 2.269 122.835 120.570 -0.007 0.000 2.448 439 I HA 0.315 4.485 4.170 0.000 0.000 0.281 439 I C 0.233 176.323 176.117 -0.044 0.000 1.027 439 I CA -0.494 60.795 61.300 -0.018 0.000 1.111 439 I CB 2.069 40.003 38.000 -0.109 0.000 1.236 439 I HN 0.908 nan 8.210 nan 0.000 0.452 440 T N 3.237 117.783 114.554 -0.015 0.000 2.946 440 T HA 0.197 4.547 4.350 0.000 0.000 0.311 440 T C 0.836 175.523 174.700 -0.022 0.000 1.063 440 T CA -0.247 61.842 62.100 -0.017 0.000 1.139 440 T CB 0.605 69.468 68.868 -0.008 0.000 0.994 440 T HN 0.741 nan 8.240 nan 0.000 0.547 441 R N -1.201 119.293 120.500 -0.009 0.000 3.644 441 R HA -0.136 4.204 4.340 0.000 0.000 0.308 441 R C 0.261 176.573 176.300 0.020 0.000 1.161 441 R CA 1.067 57.175 56.100 0.013 0.000 0.819 441 R CB -3.170 27.143 30.300 0.021 0.000 1.363 441 R HN 1.223 nan 8.270 nan 0.000 0.479 442 T N -4.577 109.968 114.554 -0.014 0.000 2.762 442 T HA 0.509 4.859 4.350 0.000 0.000 0.301 442 T C 0.306 175.014 174.700 0.014 0.000 1.299 442 T CA -1.041 61.046 62.100 -0.021 0.000 1.005 442 T CB 2.029 70.685 68.868 -0.354 0.000 1.377 442 T HN 0.139 nan 8.240 nan 0.000 0.504 443 R N 0.098 120.648 120.500 0.082 0.000 2.391 443 R HA 0.412 4.752 4.340 0.000 0.000 0.249 443 R C -0.261 176.072 176.300 0.056 0.000 0.957 443 R CA -0.119 56.028 56.100 0.077 0.000 1.093 443 R CB 0.094 30.462 30.300 0.114 0.000 1.156 443 R HN 0.459 nan 8.270 nan 0.000 0.526 444 V N 1.600 121.520 119.914 0.010 0.000 2.364 444 V HA 0.267 4.387 4.120 0.000 0.000 0.272 444 V C 0.018 176.074 176.094 -0.063 0.000 1.036 444 V CA -0.228 62.074 62.300 0.003 0.000 0.880 444 V CB 1.073 32.906 31.823 0.016 0.000 0.991 444 V HN 0.325 nan 8.190 nan 0.000 0.460 445 S N 4.106 119.746 115.700 -0.100 0.000 2.636 445 S HA 0.647 5.117 4.470 0.000 0.000 0.268 445 S C -0.192 174.272 174.600 -0.227 0.000 1.159 445 S CA -1.120 56.981 58.200 -0.164 0.000 0.815 445 S CB 1.667 64.809 63.200 -0.095 0.000 1.130 445 S HN 0.646 nan 8.310 nan 0.000 0.471 446 R N -0.330 120.001 120.500 -0.280 0.000 3.516 446 R HA -0.144 4.196 4.340 0.000 0.000 0.271 446 R C -0.945 175.115 176.300 -0.400 0.000 1.098 446 R CA 0.632 56.551 56.100 -0.301 0.000 0.732 446 R CB -2.525 27.711 30.300 -0.106 0.000 1.152 446 R HN 0.668 nan 8.270 nan 0.000 0.455 447 L N 0.682 121.488 121.223 -0.695 0.000 2.322 447 L HA 0.463 4.803 4.340 0.000 0.000 0.279 447 L C 0.175 176.578 176.870 -0.777 0.000 1.036 447 L CA -0.800 53.602 54.840 -0.730 0.000 0.807 447 L CB 0.906 42.219 42.059 -1.243 0.000 1.226 447 L HN -0.084 nan 8.230 nan 0.000 0.433 448 Y N 1.148 121.385 120.300 -0.105 0.000 2.360 448 Y HA 0.743 5.293 4.550 -0.000 0.000 0.337 448 Y C 0.746 176.786 175.900 0.233 0.000 1.039 448 Y CA -0.060 58.089 58.100 0.082 0.000 1.109 448 Y CB 2.087 40.579 38.460 0.052 0.000 1.201 448 Y HN 0.699 nan 8.280 nan 0.000 0.458 449 G N 1.363 110.388 108.800 0.375 0.000 2.353 449 G HA2 0.172 4.132 3.960 0.000 0.000 0.424 449 G HA3 0.172 4.132 3.960 0.000 0.000 0.424 449 G C -2.633 172.327 174.900 0.099 0.000 1.320 449 G CA -1.241 43.996 45.100 0.229 0.000 0.995 449 G HN 0.545 nan 8.290 nan 0.000 0.580 450 L N 1.685 122.892 121.223 -0.027 0.000 2.295 450 L HA 0.688 5.028 4.340 0.000 0.000 0.281 450 L C -2.220 174.559 176.870 -0.152 0.000 1.018 450 L CA -1.984 52.786 54.840 -0.117 0.000 0.841 450 L CB 1.517 43.511 42.059 -0.109 0.000 1.218 450 L HN 0.339 nan 8.230 nan 0.000 0.424 451 P HA 0.179 nan 4.420 nan 0.000 0.272 451 P C -0.282 176.797 177.300 -0.368 0.000 1.230 451 P CA -0.176 62.661 63.100 -0.438 0.000 0.788 451 P CB 0.879 32.134 31.700 -0.741 0.000 0.949 452 A N 1.807 124.285 122.820 -0.571 0.000 2.238 452 A HA 0.173 4.493 4.320 0.000 0.000 0.208 452 A C 1.896 179.084 177.584 -0.660 0.000 1.177 452 A CA 1.143 52.505 52.037 -1.125 0.000 0.804 452 A CB -1.321 16.820 19.000 -1.432 0.000 0.823 452 A HN 0.528 nan 8.150 nan 0.000 0.482 453 A N 0.365 122.875 122.820 -0.517 0.000 1.858 453 A HA -0.097 4.223 4.320 0.000 0.000 0.216 453 A C 1.275 178.633 177.584 -0.377 0.000 1.190 453 A CA 1.707 53.406 52.037 -0.564 0.000 0.617 453 A CB -0.186 18.494 19.000 -0.532 0.000 0.827 453 A HN 0.486 nan 8.150 nan 0.000 0.443 454 N N -1.649 116.914 118.700 -0.229 0.000 2.666 454 N HA 0.170 4.910 4.740 0.000 0.000 0.253 454 N C -2.451 173.012 175.510 -0.080 0.000 1.621 454 N CA -1.205 51.790 53.050 -0.092 0.000 0.785 454 N CB 0.965 39.447 38.487 -0.008 0.000 1.332 454 N HN 0.050 nan 8.380 nan 0.000 0.514 455 P HA -0.030 nan 4.420 nan 0.000 0.222 455 P C 0.344 177.752 177.300 0.180 0.000 1.147 455 P CA 0.893 63.957 63.100 -0.061 0.000 0.790 455 P CB 0.515 32.076 31.700 -0.232 0.000 0.780 456 N N -0.326 118.472 118.700 0.163 0.000 2.412 456 N HA -0.048 4.692 4.740 0.000 0.000 0.184 456 N C 0.685 176.155 175.510 -0.066 0.000 1.101 456 N CA 0.166 53.267 53.050 0.084 0.000 0.881 456 N CB -1.081 37.394 38.487 -0.021 0.000 0.969 456 N HN 0.039 nan 8.380 nan 0.000 0.459 457 N N 0.935 119.628 118.700 -0.011 0.000 2.708 457 N HA -0.239 4.501 4.740 0.000 0.000 0.251 457 N C 0.887 176.337 175.510 -0.100 0.000 1.017 457 N CA 1.131 54.156 53.050 -0.042 0.000 0.742 457 N CB -1.334 37.151 38.487 -0.005 0.000 0.943 457 N HN 0.549 nan 8.380 nan 0.000 0.539 458 G N -1.396 107.338 108.800 -0.109 0.000 2.245 458 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 458 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 458 G C 0.221 175.003 174.900 -0.198 0.000 0.985 458 G CA 0.912 45.934 45.100 -0.129 0.000 0.625 458 G HN 0.623 nan 8.290 nan 0.000 0.536 459 K N 0.167 120.389 120.400 -0.296 0.000 2.319 459 K HA 0.318 4.638 4.320 0.000 0.000 0.265 459 K C 1.106 177.440 176.600 -0.442 0.000 1.000 459 K CA 0.005 56.030 56.287 -0.437 0.000 0.943 459 K CB 0.822 32.924 32.500 -0.664 0.000 0.950 459 K HN 0.110 nan 8.250 nan 0.000 0.485 460 E N 1.143 121.046 120.200 -0.496 0.000 2.216 460 E HA -0.075 4.275 4.350 0.000 0.000 0.192 460 E C -0.668 175.643 176.600 -0.481 0.000 0.988 460 E CA 1.234 57.409 56.400 -0.375 0.000 0.834 460 E CB 0.155 29.700 29.700 -0.258 0.000 0.772 460 E HN 0.477 nan 8.360 nan 0.000 0.479 461 Y N -4.359 115.581 120.300 -0.600 0.000 2.702 461 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 461 Y C -1.576 173.844 175.900 -0.800 0.000 1.203 461 Y CA -1.811 55.810 58.100 -0.799 0.000 1.072 461 Y CB 0.084 37.956 38.460 -0.980 0.000 1.327 461 Y HN -0.278 nan 8.280 nan 0.000 0.456 462 Y N 1.210 121.184 120.300 -0.545 0.000 2.387 462 Y HA 0.591 5.141 4.550 0.000 0.000 0.330 462 Y C -0.039 175.609 175.900 -0.421 0.000 1.133 462 Y CA -0.887 56.850 58.100 -0.606 0.000 1.152 462 Y CB 1.979 39.806 38.460 -1.054 0.000 1.215 462 Y HN 0.730 nan 8.280 nan 0.000 0.466 463 E N 1.573 121.782 120.200 0.015 0.000 2.256 463 E HA 0.674 5.024 4.350 0.000 0.000 0.268 463 E C -2.144 174.492 176.600 0.061 0.000 0.877 463 E CA -0.651 55.774 56.400 0.042 0.000 0.757 463 E CB 1.755 31.489 29.700 0.056 0.000 1.183 463 E HN 0.445 nan 8.360 nan 0.000 0.418 464 V N 2.695 122.653 119.914 0.073 0.000 2.540 464 V HA 0.799 4.919 4.120 0.000 0.000 0.302 464 V C -0.265 175.811 176.094 -0.029 0.000 1.035 464 V CA -0.371 61.941 62.300 0.020 0.000 0.873 464 V CB 1.330 33.152 31.823 -0.003 0.000 0.992 464 V HN 0.839 nan 8.190 nan 0.000 0.428 465 A N 2.946 125.748 122.820 -0.030 0.000 2.387 465 A HA 1.082 5.402 4.320 0.000 0.000 0.303 465 A C 0.271 177.835 177.584 -0.032 0.000 1.145 465 A CA 0.066 52.072 52.037 -0.052 0.000 0.801 465 A CB 2.025 21.002 19.000 -0.038 0.000 1.342 465 A HN 1.555 nan 8.150 nan 0.000 0.440 466 G N -0.420 108.365 108.800 -0.026 0.000 2.566 466 G HA2 0.565 4.525 3.960 0.000 0.000 0.138 466 G HA3 0.565 4.525 3.960 0.000 0.000 0.138 466 G C -1.048 173.866 174.900 0.024 0.000 1.133 466 G CA 0.066 45.169 45.100 0.004 0.000 1.037 466 G HN 1.579 nan 8.290 nan 0.000 0.491 467 R N -1.353 119.182 120.500 0.059 0.000 2.728 467 R HA 0.687 5.027 4.340 0.000 0.000 0.274 467 R C -1.518 174.892 176.300 0.183 0.000 1.032 467 R CA -0.888 55.248 56.100 0.060 0.000 0.866 467 R CB 1.100 31.407 30.300 0.012 0.000 1.263 467 R HN 1.532 nan 8.270 nan 0.000 0.475 468 F N -1.408 118.588 119.950 0.075 0.000 2.662 468 F HA 0.846 5.374 4.527 0.000 0.000 0.312 468 F C -1.370 174.482 175.800 0.087 0.000 1.113 468 F CA -1.015 57.047 58.000 0.103 0.000 0.951 468 F CB 2.280 41.383 39.000 0.171 0.000 1.344 468 F HN 0.659 nan 8.300 nan 0.000 0.462 469 S N 1.997 117.914 115.700 0.363 0.000 2.546 469 S HA 0.888 5.358 4.470 0.000 0.000 0.272 469 S C -1.738 173.037 174.600 0.291 0.000 1.140 469 S CA -0.489 57.840 58.200 0.216 0.000 0.920 469 S CB 1.267 64.531 63.200 0.107 0.000 1.083 469 S HN 1.467 nan 8.310 nan 0.000 0.476 470 L N 1.592 122.969 121.223 0.256 0.000 2.775 470 L HA 0.736 5.076 4.340 0.000 0.000 0.263 470 L C -1.733 175.213 176.870 0.126 0.000 1.017 470 L CA -0.844 54.109 54.840 0.189 0.000 0.891 470 L CB 1.006 43.186 42.059 0.201 0.000 1.482 470 L HN 0.589 nan 8.230 nan 0.000 0.410 471 I N 1.254 121.868 120.570 0.074 0.000 2.378 471 I HA 0.650 4.820 4.170 0.000 0.000 0.291 471 I C -0.257 175.887 176.117 0.046 0.000 0.992 471 I CA -0.430 60.876 61.300 0.009 0.000 1.154 471 I CB 1.910 39.903 38.000 -0.011 0.000 1.315 471 I HN 0.739 nan 8.210 nan 0.000 0.448 472 S N 6.502 122.227 115.700 0.043 0.000 2.502 472 S HA 0.500 4.970 4.470 0.000 0.000 0.304 472 S C -0.921 173.759 174.600 0.134 0.000 1.097 472 S CA -0.622 57.659 58.200 0.136 0.000 1.045 472 S CB 1.259 64.626 63.200 0.278 0.000 1.019 472 S HN 0.441 nan 8.310 nan 0.000 0.481 473 L N 7.924 129.259 121.223 0.186 0.000 2.295 473 L HA 0.644 4.984 4.340 0.000 0.000 0.288 473 L C -0.503 176.619 176.870 0.419 0.000 1.079 473 L CA -0.030 54.940 54.840 0.217 0.000 0.830 473 L CB 0.355 42.462 42.059 0.080 0.000 1.200 473 L HN 0.505 nan 8.230 nan 0.000 0.438 474 V N 3.384 123.549 119.914 0.418 0.000 3.074 474 V HA 0.799 4.919 4.120 0.000 0.000 0.314 474 V C -2.644 173.568 176.094 0.197 0.000 1.117 474 V CA -2.541 59.993 62.300 0.391 0.000 1.014 474 V CB 1.596 33.563 31.823 0.240 0.000 1.057 474 V HN 0.583 nan 8.190 nan 0.000 0.438 475 P HA 0.294 nan 4.420 nan 0.000 0.271 475 P C 0.565 177.704 177.300 -0.268 0.000 1.216 475 P CA 0.230 62.958 63.100 -0.619 0.000 0.776 475 P CB 1.009 32.377 31.700 -0.554 0.000 0.881 476 S N 0.730 116.267 115.700 -0.273 0.000 2.387 476 S HA -0.040 4.430 4.470 0.000 0.000 0.226 476 S C 0.922 175.459 174.600 -0.105 0.000 1.026 476 S CA 0.999 59.123 58.200 -0.126 0.000 0.972 476 S CB -0.535 62.607 63.200 -0.096 0.000 0.814 476 S HN 0.542 nan 8.310 nan 0.000 0.477 477 N N 0.000 118.617 118.700 -0.139 0.000 1.763 477 N HA 0.000 4.740 4.740 0.000 0.000 0.220 477 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 477 N CB 0.000 38.425 38.487 -0.103 0.000 1.341 477 N HN 0.000 nan 8.380 nan 0.000 0.667