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 1dd1_1_B DATA FIRST_RESID 285 DATA SEQUENCE NGHLQHHPPM PPXXXXXXXX XXELAFQPPI SNHPAPEYWC SIAYFEMDVQ DATA SEQUENCE VGETFKVPSS CPIVTVDGYV DPSGGDRFCL GQLSNVHRTE AIERARLHIG DATA SEQUENCE KGVQLECKGE GDVWVRCLSD HAVFVQSYYL DREAGRAPGD AVHKIYPSAY DATA SEQUENCE IKVFDLRQCH RQMQQQAATA QAAAAAQAAA VAGNIXXXXX XXXXAPAISL DATA SEQUENCE SAAAGIGVDD LRRLCILRMS FVKGWGPDYP RQSIKETPCW IEIHLHRALQ DATA SEQUENCE LLDEVLHTMP IADPQPLD 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.522 175.510 0.021 0.000 1.280 285 N CA 0.000 53.055 53.050 0.009 0.000 0.885 285 N CB 0.000 38.490 38.487 0.006 0.000 1.341 286 G N 1.610 110.421 108.800 0.019 0.000 2.898 286 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.325 286 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.325 286 G C 0.889 175.788 174.900 -0.001 0.000 0.279 286 G CA 0.594 45.703 45.100 0.016 0.000 1.228 286 G HN 0.771 nan 8.290 nan 0.000 0.256 287 H N 2.034 121.058 119.070 -0.078 0.000 2.486 287 H HA 0.084 4.640 4.556 0.000 0.000 0.287 287 H C 0.995 176.219 175.328 -0.173 0.000 1.010 287 H CA 0.149 56.132 56.048 -0.109 0.000 1.324 287 H CB 0.384 30.092 29.762 -0.090 0.000 1.446 287 H HN 0.408 nan 8.280 nan 0.000 0.537 288 L N 3.888 125.104 121.223 -0.012 0.000 2.295 288 L HA 0.197 4.537 4.340 -0.001 0.000 0.288 288 L C -0.680 176.041 176.870 -0.248 0.000 1.079 288 L CA -0.216 54.551 54.840 -0.122 0.000 0.830 288 L CB 0.832 42.872 42.059 -0.031 0.000 1.200 288 L HN 0.075 nan 8.230 nan 0.000 0.438 289 Q N 4.890 124.489 119.800 -0.335 0.000 2.278 289 Q HA 0.314 4.654 4.340 -0.001 0.000 0.257 289 Q C -0.736 175.125 176.000 -0.232 0.000 0.928 289 Q CA -0.243 55.409 55.803 -0.251 0.000 0.932 289 Q CB 1.259 29.845 28.738 -0.253 0.000 1.221 289 Q HN 0.576 nan 8.270 nan 0.000 0.434 290 H N 2.236 121.283 119.070 -0.039 0.000 2.502 290 H HA 0.288 4.843 4.556 -0.001 0.000 0.327 290 H C -0.193 175.089 175.328 -0.077 0.000 1.099 290 H CA -0.073 56.046 56.048 0.119 0.000 1.323 290 H CB 1.093 30.973 29.762 0.196 0.000 1.450 290 H HN 0.495 nan 8.280 nan 0.000 0.502 291 H N 3.429 122.706 119.070 0.344 0.000 2.448 291 H HA 0.166 4.721 4.556 -0.001 0.000 0.237 291 H C -2.417 173.100 175.328 0.315 0.000 1.391 291 H CA -1.532 54.660 56.048 0.240 0.000 1.477 291 H CB 1.428 31.275 29.762 0.142 0.000 1.520 291 H HN 0.483 nan 8.280 nan 0.000 0.502 292 P HA 0.101 nan 4.420 nan 0.000 0.274 292 P C -2.589 174.776 177.300 0.110 0.000 1.246 292 P CA -1.499 61.617 63.100 0.028 0.000 0.795 292 P CB 0.603 32.169 31.700 -0.223 0.000 1.006 293 P HA 0.202 nan 4.420 nan 0.000 0.276 293 P C -0.491 176.860 177.300 0.085 0.000 1.235 293 P CA 0.327 63.499 63.100 0.120 0.000 0.772 293 P CB 0.291 32.058 31.700 0.113 0.000 0.871 294 M N 4.855 124.522 119.600 0.113 0.000 2.043 294 M HA 0.298 4.777 4.480 -0.001 0.000 0.322 294 M C -2.044 174.317 176.300 0.101 0.000 0.962 294 M CA -2.097 53.257 55.300 0.090 0.000 0.927 294 M CB 1.044 33.701 32.600 0.096 0.000 1.466 294 M HN 0.231 nan 8.290 nan 0.000 0.412 295 P HA 0.360 nan 4.420 nan 0.000 0.268 295 P C -2.283 175.058 177.300 0.069 0.000 1.205 295 P CA -0.549 62.592 63.100 0.068 0.000 0.771 295 P CB -0.345 31.382 31.700 0.044 0.000 0.858 308 L N 1.268 122.456 121.223 -0.060 0.000 2.713 308 L HA 0.426 4.766 4.340 -0.001 0.000 0.245 308 L C 1.320 178.139 176.870 -0.086 0.000 1.169 308 L CA 1.085 55.907 54.840 -0.030 0.000 0.962 308 L CB 0.016 42.062 42.059 -0.022 0.000 1.161 308 L HN 0.454 nan 8.230 nan 0.000 0.427 309 A N -2.022 120.660 122.820 -0.230 0.000 2.348 309 A HA 0.185 4.504 4.320 -0.001 0.000 0.224 309 A C 1.265 178.665 177.584 -0.308 0.000 1.227 309 A CA 0.057 51.908 52.037 -0.310 0.000 0.885 309 A CB -0.343 18.385 19.000 -0.452 0.000 0.933 309 A HN 0.341 nan 8.150 nan 0.000 0.506 310 F N -0.103 119.850 119.950 0.005 0.000 2.717 310 F HA 0.217 4.744 4.527 -0.001 0.000 0.295 310 F C 1.146 176.950 175.800 0.007 0.000 1.117 310 F CA 0.071 58.075 58.000 0.006 0.000 1.361 310 F CB 0.518 39.522 39.000 0.007 0.000 1.112 310 F HN 0.344 nan 8.300 nan 0.000 0.594 311 Q N 2.490 122.382 119.800 0.153 0.000 2.309 311 Q HA 0.345 4.684 4.340 -0.001 0.000 0.270 311 Q C -3.048 172.980 176.000 0.047 0.000 1.023 311 Q CA -2.044 53.816 55.803 0.094 0.000 0.758 311 Q CB 2.672 31.462 28.738 0.086 0.000 1.247 311 Q HN -0.025 nan 8.270 nan 0.000 0.455 312 P HA 0.231 nan 4.420 nan 0.000 0.272 312 P C -2.494 174.810 177.300 0.006 0.000 1.254 312 P CA -0.846 62.265 63.100 0.018 0.000 0.795 312 P CB -0.636 31.077 31.700 0.021 0.000 1.022 313 P HA 0.211 nan 4.420 nan 0.000 0.274 313 P C 1.056 178.339 177.300 -0.028 0.000 1.231 313 P CA -0.096 62.998 63.100 -0.010 0.000 0.790 313 P CB 0.648 32.346 31.700 -0.002 0.000 0.951 314 I N -0.654 119.879 120.570 -0.062 0.000 2.454 314 I HA -0.131 4.039 4.170 -0.001 0.000 0.254 314 I C 1.342 177.371 176.117 -0.146 0.000 1.156 314 I CA 1.568 62.780 61.300 -0.148 0.000 1.433 314 I CB -0.161 37.691 38.000 -0.247 0.000 1.082 314 I HN 0.355 nan 8.210 nan 0.000 0.432 315 S N -0.669 114.992 115.700 -0.065 0.000 2.541 315 S HA 0.242 4.712 4.470 -0.001 0.000 0.271 315 S C 0.241 174.867 174.600 0.044 0.000 1.133 315 S CA -0.764 57.433 58.200 -0.005 0.000 0.876 315 S CB 1.440 64.647 63.200 0.012 0.000 1.105 315 S HN 0.185 nan 8.310 nan 0.000 0.470 316 N N 1.217 119.954 118.700 0.060 0.000 2.457 316 N HA -0.079 4.660 4.740 -0.001 0.000 0.180 316 N C 0.374 175.934 175.510 0.082 0.000 1.050 316 N CA 0.012 53.094 53.050 0.052 0.000 0.906 316 N CB -0.146 38.360 38.487 0.033 0.000 0.968 316 N HN 0.660 nan 8.380 nan 0.000 0.445 317 H N 2.122 121.198 119.070 0.010 0.000 3.134 317 H HA -0.018 4.537 4.556 -0.001 0.000 0.326 317 H C -2.141 173.198 175.328 0.018 0.000 1.017 317 H CA -0.531 55.527 56.048 0.018 0.000 1.359 317 H CB 0.592 30.367 29.762 0.023 0.000 1.300 317 H HN 0.233 nan 8.280 nan 0.000 0.596 318 P HA 0.169 nan 4.420 nan 0.000 0.275 318 P C -0.971 176.472 177.300 0.238 0.000 1.227 318 P CA -0.575 62.617 63.100 0.154 0.000 0.781 318 P CB 0.644 32.370 31.700 0.044 0.000 0.906 319 A N 5.643 128.542 122.820 0.131 0.000 2.531 319 A HA 0.303 4.622 4.320 -0.001 0.000 0.236 319 A C -1.537 176.114 177.584 0.111 0.000 1.062 319 A CA -0.796 51.308 52.037 0.111 0.000 0.760 319 A CB -1.289 17.756 19.000 0.075 0.000 0.995 319 A HN 0.492 nan 8.150 nan 0.000 0.501 320 P HA 0.066 nan 4.420 nan 0.000 0.272 320 P C 0.297 177.629 177.300 0.054 0.000 1.230 320 P CA -0.079 63.096 63.100 0.125 0.000 0.788 320 P CB 0.585 32.412 31.700 0.212 0.000 0.949 321 E N 0.403 120.566 120.200 -0.061 0.000 2.274 321 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 321 E C -0.359 175.997 176.600 -0.407 0.000 0.996 321 E CA 0.829 57.057 56.400 -0.287 0.000 0.840 321 E CB -0.356 29.053 29.700 -0.485 0.000 0.772 321 E HN 0.416 nan 8.360 nan 0.000 0.491 322 Y N 0.156 120.514 120.300 0.097 0.000 2.409 322 Y HA 0.183 4.733 4.550 -0.001 0.000 0.343 322 Y C 0.481 176.349 175.900 -0.052 0.000 0.973 322 Y CA -1.688 56.390 58.100 -0.037 0.000 1.064 322 Y CB 0.897 39.249 38.460 -0.181 0.000 1.207 322 Y HN 0.119 nan 8.280 nan 0.000 0.452 323 W N 1.566 122.864 121.300 -0.004 0.000 3.003 323 W HA 0.354 5.014 4.660 -0.001 0.000 0.257 323 W C -0.297 176.120 176.519 -0.170 0.000 1.308 323 W CA -0.081 57.242 57.345 -0.037 0.000 1.529 323 W CB -0.482 28.991 29.460 0.021 0.000 1.115 323 W HN 0.569 nan 8.180 nan 0.000 0.659 324 C N 0.893 119.729 119.300 -0.773 0.000 3.306 324 C HA 0.764 5.223 4.460 -0.001 0.000 0.335 324 C C -0.375 174.165 174.990 -0.750 0.000 1.382 324 C CA -0.423 58.129 59.018 -0.777 0.000 1.254 324 C CB 1.430 28.672 27.740 -0.829 0.000 1.555 324 C HN 0.327 nan 8.230 nan 0.000 0.463 325 S N 0.588 116.069 115.700 -0.364 0.000 2.575 325 S HA 0.810 5.280 4.470 -0.001 0.000 0.278 325 S C -1.197 173.363 174.600 -0.066 0.000 1.139 325 S CA -0.535 57.537 58.200 -0.212 0.000 0.954 325 S CB 0.891 64.068 63.200 -0.038 0.000 1.054 325 S HN 0.937 nan 8.310 nan 0.000 0.483 326 I N 2.270 122.808 120.570 -0.052 0.000 2.474 326 I HA 0.732 4.901 4.170 -0.001 0.000 0.294 326 I C -0.019 176.162 176.117 0.106 0.000 1.005 326 I CA -1.074 60.275 61.300 0.081 0.000 1.113 326 I CB 1.973 40.069 38.000 0.161 0.000 1.289 326 I HN 0.892 nan 8.210 nan 0.000 0.436 327 A N 5.446 128.376 122.820 0.183 0.000 2.330 327 A HA 0.559 4.879 4.320 -0.001 0.000 0.313 327 A C -1.362 176.312 177.584 0.150 0.000 1.124 327 A CA -0.424 51.673 52.037 0.100 0.000 0.774 327 A CB 0.816 19.838 19.000 0.037 0.000 1.198 327 A HN 0.622 nan 8.150 nan 0.000 0.465 328 Y N 2.666 122.935 120.300 -0.052 0.000 2.308 328 Y HA 0.689 5.238 4.550 -0.000 0.000 0.329 328 Y C -1.468 174.137 175.900 -0.492 0.000 1.111 328 Y CA -1.172 56.858 58.100 -0.118 0.000 1.179 328 Y CB 0.512 38.951 38.460 -0.035 0.000 1.201 328 Y HN 0.517 nan 8.280 nan 0.000 0.483 329 F N 3.045 122.361 119.950 -1.057 0.000 2.561 329 F HA 0.500 5.026 4.527 -0.001 0.000 0.321 329 F C -0.476 174.683 175.800 -1.069 0.000 1.065 329 F CA -1.048 56.255 58.000 -1.161 0.000 0.934 329 F CB 2.060 40.078 39.000 -1.637 0.000 1.215 329 F HN 0.394 nan 8.300 nan 0.000 0.471 330 E N 3.174 123.124 120.200 -0.417 0.000 2.325 330 E HA 0.459 4.809 4.350 -0.001 0.000 0.248 330 E C -0.366 176.256 176.600 0.037 0.000 0.912 330 E CA -0.358 55.937 56.400 -0.175 0.000 0.782 330 E CB 0.943 30.532 29.700 -0.184 0.000 1.264 330 E HN 0.560 nan 8.360 nan 0.000 0.417 331 M N 0.980 120.697 119.600 0.193 0.000 7.319 331 M HA -0.258 4.222 4.480 -0.001 0.000 0.302 331 M C 0.614 177.099 176.300 0.307 0.000 0.480 331 M CA 1.973 57.397 55.300 0.207 0.000 1.311 331 M CB -1.731 30.927 32.600 0.095 0.000 0.421 331 M HN 0.716 nan 8.290 nan 0.000 0.618 332 D N 1.658 122.170 120.400 0.187 0.000 2.368 332 D HA 0.406 5.045 4.640 -0.001 0.000 0.218 332 D C 0.129 176.563 176.300 0.222 0.000 1.112 332 D CA 0.232 54.359 54.000 0.211 0.000 0.834 332 D CB -0.066 40.796 40.800 0.103 0.000 0.953 332 D HN 0.217 nan 8.370 nan 0.000 0.505 333 V N 1.034 121.047 119.914 0.165 0.000 2.459 333 V HA 0.218 4.337 4.120 -0.001 0.000 0.295 333 V C 0.035 176.069 176.094 -0.101 0.000 1.029 333 V CA -0.959 61.378 62.300 0.063 0.000 0.874 333 V CB 1.795 33.639 31.823 0.036 0.000 0.985 333 V HN 0.118 nan 8.190 nan 0.000 0.438 334 Q N 3.336 122.964 119.800 -0.287 0.000 2.286 334 Q HA 0.503 4.842 4.340 -0.001 0.000 0.257 334 Q C -1.277 174.471 176.000 -0.421 0.000 0.941 334 Q CA -0.282 55.069 55.803 -0.753 0.000 0.912 334 Q CB 1.568 29.784 28.738 -0.869 0.000 1.192 334 Q HN 0.594 nan 8.270 nan 0.000 0.410 335 V N 4.676 124.330 119.914 -0.433 0.000 2.384 335 V HA 0.705 4.825 4.120 -0.001 0.000 0.287 335 V C 0.510 176.609 176.094 0.009 0.000 1.020 335 V CA 0.496 62.697 62.300 -0.165 0.000 0.850 335 V CB 0.590 32.340 31.823 -0.122 0.000 0.987 335 V HN 1.108 nan 8.190 nan 0.000 0.436 336 G N 4.871 113.680 108.800 0.014 0.000 2.760 336 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.246 336 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.246 336 G C -0.618 174.285 174.900 0.005 0.000 1.359 336 G CA -0.650 44.492 45.100 0.069 0.000 0.861 336 G HN 0.608 nan 8.290 nan 0.000 0.541 337 E N -0.340 119.867 120.200 0.011 0.000 2.280 337 E HA 0.551 4.900 4.350 -0.001 0.000 0.261 337 E C 0.518 177.056 176.600 -0.102 0.000 1.088 337 E CA -0.317 56.043 56.400 -0.066 0.000 0.915 337 E CB 0.759 30.407 29.700 -0.087 0.000 1.141 337 E HN 0.545 nan 8.360 nan 0.000 0.433 338 T N 1.492 115.951 114.554 -0.159 0.000 2.901 338 T HA 0.140 4.489 4.350 -0.001 0.000 0.301 338 T C -0.225 174.288 174.700 -0.311 0.000 1.012 338 T CA 0.032 62.016 62.100 -0.193 0.000 1.135 338 T CB -0.110 68.649 68.868 -0.181 0.000 0.936 338 T HN 0.202 nan 8.240 nan 0.000 0.539 339 F N 3.654 123.249 119.950 -0.592 0.000 2.405 339 F HA 0.380 4.907 4.527 -0.001 0.000 0.355 339 F C 0.437 175.910 175.800 -0.544 0.000 1.121 339 F CA -0.753 56.800 58.000 -0.743 0.000 1.112 339 F CB 0.553 38.729 39.000 -1.375 0.000 1.126 339 F HN 0.350 nan 8.300 nan 0.000 0.481 340 K N 5.409 125.293 120.400 -0.860 0.000 2.185 340 K HA 0.560 4.879 4.320 -0.001 0.000 0.269 340 K C -1.263 174.947 176.600 -0.650 0.000 0.987 340 K CA -0.903 54.896 56.287 -0.812 0.000 0.865 340 K CB 2.120 33.825 32.500 -1.326 0.000 1.090 340 K HN 0.331 nan 8.250 nan 0.000 0.450 341 V N 4.777 124.457 119.914 -0.389 0.000 2.347 341 V HA 0.231 4.351 4.120 -0.001 0.000 0.280 341 V C -2.279 173.846 176.094 0.051 0.000 1.021 341 V CA -2.443 59.758 62.300 -0.165 0.000 0.847 341 V CB 1.033 32.653 31.823 -0.339 0.000 0.990 341 V HN 0.630 nan 8.190 nan 0.000 0.444 342 P HA 0.128 nan 4.420 nan 0.000 0.269 342 P C 0.892 178.400 177.300 0.347 0.000 1.209 342 P CA 0.229 63.508 63.100 0.298 0.000 0.776 342 P CB 0.653 32.467 31.700 0.190 0.000 0.876 343 S N 0.910 116.767 115.700 0.262 0.000 2.442 343 S HA -0.142 4.327 4.470 -0.001 0.000 0.236 343 S C 1.804 176.517 174.600 0.188 0.000 1.007 343 S CA 1.724 60.102 58.200 0.296 0.000 0.965 343 S CB -0.779 62.510 63.200 0.149 0.000 0.773 343 S HN 0.665 nan 8.310 nan 0.000 0.504 344 S N -0.250 115.535 115.700 0.141 0.000 2.428 344 S HA -0.016 4.453 4.470 -0.001 0.000 0.230 344 S C 0.814 175.486 174.600 0.120 0.000 1.014 344 S CA 0.205 58.462 58.200 0.094 0.000 0.957 344 S CB -0.606 62.634 63.200 0.065 0.000 0.784 344 S HN 0.457 nan 8.310 nan 0.000 0.499 345 C N 4.700 124.125 119.300 0.209 0.000 2.135 345 C HA 0.452 4.911 4.460 -0.001 0.000 0.345 345 C C -0.839 174.356 174.990 0.341 0.000 1.067 345 C CA -1.603 57.558 59.018 0.239 0.000 1.517 345 C CB 0.398 28.294 27.740 0.260 0.000 1.923 345 C HN 0.476 nan 8.230 nan 0.000 0.466 346 P HA -0.008 nan 4.420 nan 0.000 0.230 346 P C 0.037 177.369 177.300 0.053 0.000 1.158 346 P CA 1.237 64.285 63.100 -0.086 0.000 0.769 346 P CB 0.489 32.114 31.700 -0.125 0.000 0.807 347 I N -0.185 120.516 120.570 0.219 0.000 2.533 347 I HA 0.345 4.515 4.170 -0.001 0.000 0.290 347 I C -0.634 175.667 176.117 0.307 0.000 1.056 347 I CA -1.128 60.325 61.300 0.254 0.000 1.057 347 I CB 3.105 41.187 38.000 0.136 0.000 1.240 347 I HN -0.335 nan 8.210 nan 0.000 0.423 348 V N 5.345 125.464 119.914 0.342 0.000 2.656 348 V HA 0.573 4.692 4.120 -0.001 0.000 0.307 348 V C -0.411 175.782 176.094 0.165 0.000 1.051 348 V CA 0.043 62.487 62.300 0.240 0.000 0.893 348 V CB 2.462 34.417 31.823 0.220 0.000 0.999 348 V HN 0.803 nan 8.190 nan 0.000 0.426 349 T N 5.522 120.131 114.554 0.091 0.000 2.859 349 T HA 0.635 4.984 4.350 -0.001 0.000 0.281 349 T C -0.774 173.925 174.700 -0.001 0.000 1.005 349 T CA -0.303 61.831 62.100 0.058 0.000 1.025 349 T CB 1.510 70.394 68.868 0.027 0.000 0.977 349 T HN 0.547 nan 8.240 nan 0.000 0.458 350 V N 4.584 124.506 119.914 0.014 0.000 2.380 350 V HA 0.421 4.540 4.120 -0.001 0.000 0.286 350 V C -0.674 175.340 176.094 -0.134 0.000 1.015 350 V CA -0.927 61.326 62.300 -0.078 0.000 0.834 350 V CB 1.123 32.980 31.823 0.058 0.000 1.009 350 V HN 1.037 nan 8.190 nan 0.000 0.428 351 D N 2.893 123.171 120.400 -0.204 0.000 2.585 351 D HA 0.560 5.200 4.640 -0.001 0.000 0.254 351 D C 0.928 177.066 176.300 -0.270 0.000 1.067 351 D CA -0.262 53.641 54.000 -0.162 0.000 1.090 351 D CB 1.689 42.533 40.800 0.073 0.000 1.408 351 D HN 0.355 nan 8.370 nan 0.000 0.554 352 G N -1.366 107.300 108.800 -0.223 0.000 3.314 352 G HA2 0.143 4.103 3.960 -0.001 0.000 0.238 352 G HA3 0.143 4.103 3.960 -0.001 0.000 0.238 352 G C -0.405 174.274 174.900 -0.368 0.000 1.184 352 G CA -0.080 44.808 45.100 -0.353 0.000 0.806 352 G HN 0.242 nan 8.290 nan 0.000 0.536 353 Y N -0.588 119.596 120.300 -0.193 0.000 2.455 353 Y HA 0.330 4.879 4.550 -0.001 0.000 0.398 353 Y C 1.619 177.442 175.900 -0.128 0.000 1.386 353 Y CA 0.019 58.038 58.100 -0.134 0.000 1.816 353 Y CB 0.689 39.090 38.460 -0.099 0.000 1.740 353 Y HN -0.002 nan 8.280 nan 0.000 0.612 354 V N -3.055 116.917 119.914 0.097 0.000 3.398 354 V HA 0.245 4.364 4.120 -0.001 0.000 0.298 354 V C -0.209 175.906 176.094 0.036 0.000 1.496 354 V CA -0.152 62.161 62.300 0.022 0.000 1.044 354 V CB 0.273 32.096 31.823 0.000 0.000 0.880 354 V HN 0.599 nan 8.190 nan 0.000 0.443 355 D N 3.757 124.190 120.400 0.054 0.000 2.450 355 D HA 0.197 4.837 4.640 -0.001 0.000 0.247 355 D C -1.257 175.083 176.300 0.066 0.000 1.162 355 D CA -1.226 52.803 54.000 0.049 0.000 0.879 355 D CB 2.079 42.904 40.800 0.041 0.000 1.163 355 D HN 0.303 nan 8.370 nan 0.000 0.472 356 P HA 0.045 nan 4.420 nan 0.000 0.257 356 P C 1.054 178.420 177.300 0.110 0.000 1.241 356 P CA -0.099 63.058 63.100 0.095 0.000 0.816 356 P CB 0.425 32.163 31.700 0.064 0.000 1.150 357 S N -0.125 115.628 115.700 0.088 0.000 2.461 357 S HA -0.025 4.444 4.470 -0.001 0.000 0.249 357 S C 1.538 176.206 174.600 0.113 0.000 1.012 357 S CA 1.307 59.555 58.200 0.080 0.000 0.982 357 S CB -1.187 62.051 63.200 0.063 0.000 0.764 357 S HN 0.584 nan 8.310 nan 0.000 0.506 358 G N 0.415 109.343 108.800 0.214 0.000 2.564 358 G HA2 0.017 3.977 3.960 -0.001 0.000 0.273 358 G HA3 0.017 3.977 3.960 -0.001 0.000 0.273 358 G C 0.821 175.907 174.900 0.310 0.000 1.242 358 G CA 0.019 45.336 45.100 0.361 0.000 0.951 358 G HN 1.536 nan 8.290 nan 0.000 0.564 359 G N -0.599 108.304 108.800 0.172 0.000 3.594 359 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.285 359 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.285 359 G C 0.815 175.879 174.900 0.272 0.000 1.551 359 G CA 1.501 46.687 45.100 0.143 0.000 1.061 359 G HN 2.442 nan 8.290 nan 0.000 0.624 360 D N 0.508 121.070 120.400 0.270 0.000 2.535 360 D HA 0.320 4.960 4.640 -0.001 0.000 0.229 360 D C 0.703 177.115 176.300 0.186 0.000 1.238 360 D CA 0.157 54.309 54.000 0.253 0.000 0.824 360 D CB 0.317 41.225 40.800 0.180 0.000 1.045 360 D HN 0.682 nan 8.370 nan 0.000 0.500 361 R N 0.319 120.923 120.500 0.174 0.000 2.515 361 R HA 0.341 4.680 4.340 -0.001 0.000 0.291 361 R C -2.018 174.187 176.300 -0.158 0.000 1.046 361 R CA -0.741 55.364 56.100 0.008 0.000 0.914 361 R CB 1.104 31.423 30.300 0.032 0.000 1.191 361 R HN -0.074 nan 8.270 nan 0.000 0.435 362 F N 5.889 125.447 119.950 -0.654 0.000 2.325 362 F HA 0.415 4.941 4.527 -0.001 0.000 0.369 362 F C -0.881 174.672 175.800 -0.412 0.000 1.095 362 F CA -1.438 56.021 58.000 -0.902 0.000 1.082 362 F CB 0.455 38.611 39.000 -1.406 0.000 1.289 362 F HN 0.431 nan 8.300 nan 0.000 0.462 363 C N 7.125 126.339 119.300 -0.142 0.000 2.435 363 C HA 0.351 4.811 4.460 -0.001 0.000 0.375 363 C C 1.569 176.304 174.990 -0.424 0.000 1.281 363 C CA -0.567 58.308 59.018 -0.240 0.000 1.963 363 C CB 0.113 27.818 27.740 -0.058 0.000 2.490 363 C HN 0.858 nan 8.230 nan 0.000 0.557 364 L N 2.458 123.333 121.223 -0.580 0.000 2.693 364 L HA 0.235 4.574 4.340 -0.001 0.000 0.235 364 L C 2.236 178.866 176.870 -0.401 0.000 1.127 364 L CA 0.416 54.841 54.840 -0.691 0.000 0.914 364 L CB -0.454 40.932 42.059 -1.122 0.000 1.193 364 L HN 0.963 nan 8.230 nan 0.000 0.502 365 G N 0.566 109.193 108.800 -0.288 0.000 2.421 365 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 365 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 365 G C 1.518 176.337 174.900 -0.134 0.000 1.143 365 G CA 0.408 45.380 45.100 -0.213 0.000 0.784 365 G HN 0.432 nan 8.290 nan 0.000 0.541 366 Q N 0.512 120.253 119.800 -0.097 0.000 2.425 366 Q HA 0.157 4.496 4.340 -0.001 0.000 0.204 366 Q C 0.877 176.856 176.000 -0.035 0.000 0.933 366 Q CA -0.119 55.653 55.803 -0.052 0.000 0.939 366 Q CB -0.481 28.243 28.738 -0.024 0.000 1.044 366 Q HN 0.367 nan 8.270 nan 0.000 0.513 367 L N 2.418 123.617 121.223 -0.040 0.000 2.490 367 L HA 0.118 4.458 4.340 -0.001 0.000 0.274 367 L C 0.227 177.101 176.870 0.007 0.000 1.201 367 L CA -0.078 54.764 54.840 0.004 0.000 0.869 367 L CB 0.579 42.660 42.059 0.037 0.000 1.123 367 L HN 0.009 nan 8.230 nan 0.000 0.484 368 S N 2.202 117.905 115.700 0.004 0.000 2.654 368 S HA 0.487 4.957 4.470 -0.001 0.000 0.283 368 S C -0.312 174.277 174.600 -0.018 0.000 1.180 368 S CA -0.672 57.520 58.200 -0.014 0.000 1.021 368 S CB 1.497 64.680 63.200 -0.028 0.000 1.018 368 S HN 0.653 nan 8.310 nan 0.000 0.532 369 N N 0.528 119.204 118.700 -0.041 0.000 2.812 369 N HA 0.051 4.791 4.740 -0.001 0.000 0.262 369 N C 0.072 175.517 175.510 -0.108 0.000 1.241 369 N CA -0.410 52.602 53.050 -0.065 0.000 0.854 369 N CB 0.647 39.120 38.487 -0.024 0.000 1.506 369 N HN 0.308 nan 8.380 nan 0.000 0.576 370 V N 0.867 120.646 119.914 -0.224 0.000 3.186 370 V HA -0.001 4.118 4.120 -0.001 0.000 0.270 370 V C 0.514 176.436 176.094 -0.288 0.000 1.149 370 V CA 1.497 63.627 62.300 -0.283 0.000 1.160 370 V CB -1.038 30.563 31.823 -0.370 0.000 0.758 370 V HN 0.655 nan 8.190 nan 0.000 0.516 371 H N -0.612 118.450 119.070 -0.013 0.000 2.528 371 H HA 0.418 4.974 4.556 -0.000 0.000 0.282 371 H C 0.993 176.317 175.328 -0.007 0.000 1.097 371 H CA -0.588 55.455 56.048 -0.010 0.000 1.121 371 H CB 0.321 30.076 29.762 -0.011 0.000 1.590 371 H HN 0.351 nan 8.280 nan 0.000 0.553 372 R N 2.496 123.034 120.500 0.064 0.000 2.442 372 R HA 0.065 4.404 4.340 -0.001 0.000 0.291 372 R C 0.075 176.398 176.300 0.039 0.000 1.069 372 R CA 0.059 56.185 56.100 0.043 0.000 1.022 372 R CB 0.507 30.817 30.300 0.017 0.000 0.976 372 R HN 0.268 nan 8.270 nan 0.000 0.443 373 T N -0.498 114.079 114.554 0.039 0.000 2.923 373 T HA 0.139 4.489 4.350 -0.001 0.000 0.281 373 T C 1.028 175.741 174.700 0.022 0.000 0.995 373 T CA -0.831 61.288 62.100 0.031 0.000 0.985 373 T CB 1.506 70.393 68.868 0.032 0.000 1.114 373 T HN 0.706 nan 8.240 nan 0.000 0.548 374 E N 0.092 120.303 120.200 0.018 0.000 2.110 374 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 374 E C 2.287 178.897 176.600 0.018 0.000 0.988 374 E CA 1.174 57.582 56.400 0.013 0.000 0.804 374 E CB -0.494 29.214 29.700 0.013 0.000 0.745 374 E HN 0.760 nan 8.360 nan 0.000 0.458 375 A N 0.880 123.715 122.820 0.024 0.000 1.877 375 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 375 A C 2.123 179.729 177.584 0.037 0.000 1.186 375 A CA 1.314 53.370 52.037 0.031 0.000 0.620 375 A CB -0.611 18.409 19.000 0.032 0.000 0.822 375 A HN 0.290 nan 8.150 nan 0.000 0.443 376 I N -0.268 120.326 120.570 0.039 0.000 2.361 376 I HA -0.247 3.923 4.170 -0.001 0.000 0.251 376 I C 2.404 178.541 176.117 0.033 0.000 1.133 376 I CA 1.364 62.694 61.300 0.049 0.000 1.413 376 I CB -0.460 37.571 38.000 0.051 0.000 1.073 376 I HN 0.453 nan 8.210 nan 0.000 0.424 377 E N 0.590 120.798 120.200 0.014 0.000 2.072 377 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 377 E C 2.307 178.888 176.600 -0.032 0.000 0.985 377 E CA 0.732 57.125 56.400 -0.013 0.000 0.801 377 E CB -0.030 29.659 29.700 -0.017 0.000 0.750 377 E HN 0.384 nan 8.360 nan 0.000 0.452 378 R N 0.738 121.232 120.500 -0.010 0.000 2.073 378 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 378 R C 2.222 178.522 176.300 -0.001 0.000 1.134 378 R CA 1.362 57.456 56.100 -0.009 0.000 0.952 378 R CB -1.086 29.237 30.300 0.038 0.000 0.850 378 R HN 0.172 nan 8.270 nan 0.000 0.433 379 A N 1.157 124.003 122.820 0.044 0.000 1.969 379 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 379 A C 2.193 179.787 177.584 0.017 0.000 1.169 379 A CA 1.067 53.152 52.037 0.080 0.000 0.635 379 A CB -0.352 18.710 19.000 0.104 0.000 0.810 379 A HN 0.222 nan 8.150 nan 0.000 0.445 380 R N -1.006 119.479 120.500 -0.025 0.000 2.237 380 R HA -0.025 4.315 4.340 -0.001 0.000 0.219 380 R C 1.497 177.686 176.300 -0.185 0.000 1.080 380 R CA 0.580 56.628 56.100 -0.086 0.000 0.995 380 R CB -0.274 29.987 30.300 -0.066 0.000 0.875 380 R HN 0.347 nan 8.270 nan 0.000 0.462 381 L N 0.086 121.160 121.223 -0.248 0.000 2.141 381 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 381 L C 1.662 178.223 176.870 -0.514 0.000 1.094 381 L CA 1.804 56.394 54.840 -0.417 0.000 0.763 381 L CB -0.594 41.126 42.059 -0.566 0.000 0.908 381 L HN 0.264 nan 8.230 nan 0.000 0.437 382 H N -1.977 117.007 119.070 -0.144 0.000 2.551 382 H HA 0.237 4.792 4.556 -0.001 0.000 0.271 382 H C 2.171 177.453 175.328 -0.077 0.000 0.984 382 H CA 0.042 55.998 56.048 -0.153 0.000 1.164 382 H CB 0.602 30.074 29.762 -0.485 0.000 1.437 382 H HN 0.289 nan 8.280 nan 0.000 0.550 383 I N 0.479 121.002 120.570 -0.079 0.000 2.179 383 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 383 I C 2.026 178.083 176.117 -0.099 0.000 1.088 383 I CA 1.110 62.298 61.300 -0.188 0.000 1.357 383 I CB -0.426 37.290 38.000 -0.473 0.000 1.051 383 I HN 0.340 nan 8.210 nan 0.000 0.409 384 G N 1.372 110.106 108.800 -0.111 0.000 2.634 384 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.309 384 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.309 384 G C 0.914 175.903 174.900 0.148 0.000 1.265 384 G CA 0.514 45.613 45.100 -0.002 0.000 0.998 384 G HN 0.210 nan 8.290 nan 0.000 0.551 385 K N 2.666 123.197 120.400 0.218 0.000 2.442 385 K HA 0.026 4.345 4.320 -0.001 0.000 0.199 385 K C 2.133 178.784 176.600 0.085 0.000 1.044 385 K CA 1.938 58.322 56.287 0.163 0.000 0.941 385 K CB -1.067 31.495 32.500 0.103 0.000 0.759 385 K HN 1.933 nan 8.250 nan 0.000 0.472 386 G N 0.661 109.492 108.800 0.052 0.000 2.561 386 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.289 386 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.289 386 G C 0.058 175.069 174.900 0.185 0.000 1.169 386 G CA 0.863 45.985 45.100 0.035 0.000 0.980 386 G HN 0.492 nan 8.290 nan 0.000 0.550 387 V N -3.652 116.393 119.914 0.219 0.000 3.206 387 V HA 0.873 4.993 4.120 -0.001 0.000 0.305 387 V C -0.634 175.573 176.094 0.188 0.000 1.257 387 V CA -0.575 61.864 62.300 0.232 0.000 1.057 387 V CB 1.811 33.810 31.823 0.294 0.000 1.075 387 V HN 1.101 nan 8.190 nan 0.000 0.443 388 Q N 1.148 121.066 119.800 0.197 0.000 2.365 388 Q HA 0.730 5.070 4.340 -0.001 0.000 0.269 388 Q C -1.595 174.559 176.000 0.257 0.000 1.061 388 Q CA -0.729 55.192 55.803 0.198 0.000 0.816 388 Q CB 2.762 31.600 28.738 0.167 0.000 1.325 388 Q HN 0.739 nan 8.270 nan 0.000 0.446 389 L N 1.874 123.271 121.223 0.289 0.000 2.325 389 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 389 L C -0.468 176.665 176.870 0.438 0.000 1.004 389 L CA -0.407 54.658 54.840 0.376 0.000 0.823 389 L CB 1.778 44.066 42.059 0.381 0.000 1.236 389 L HN 0.579 nan 8.230 nan 0.000 0.415 390 E N 2.534 122.955 120.200 0.368 0.000 2.176 390 E HA 0.261 4.611 4.350 -0.001 0.000 0.267 390 E C -1.543 175.060 176.600 0.005 0.000 0.893 390 E CA -0.609 55.911 56.400 0.201 0.000 0.761 390 E CB 2.263 32.101 29.700 0.230 0.000 1.133 390 E HN 0.632 nan 8.360 nan 0.000 0.409 391 C N 5.907 124.959 119.300 -0.415 0.000 2.265 391 C HA 0.482 4.941 4.460 -0.001 0.000 0.332 391 C C -0.426 174.385 174.990 -0.297 0.000 1.248 391 C CA -0.387 58.253 59.018 -0.630 0.000 1.727 391 C CB -0.972 25.816 27.740 -1.587 0.000 2.348 391 C HN 0.676 nan 8.230 nan 0.000 0.519 392 K N 4.225 124.572 120.400 -0.089 0.000 2.221 392 K HA 0.683 5.002 4.320 -0.001 0.000 0.243 392 K C 0.828 177.415 176.600 -0.021 0.000 0.968 392 K CA 0.331 56.589 56.287 -0.049 0.000 0.846 392 K CB 1.648 34.150 32.500 0.003 0.000 1.141 392 K HN 1.087 nan 8.250 nan 0.000 0.434 393 G N 1.356 110.139 108.800 -0.029 0.000 2.582 393 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.288 393 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.288 393 G C 0.737 175.625 174.900 -0.021 0.000 1.247 393 G CA 0.703 45.795 45.100 -0.013 0.000 0.972 393 G HN 0.790 nan 8.290 nan 0.000 0.557 394 E N 0.415 120.615 120.200 0.001 0.000 2.216 394 E HA 0.256 4.605 4.350 -0.001 0.000 0.192 394 E C 1.763 178.385 176.600 0.037 0.000 0.988 394 E CA 1.123 57.529 56.400 0.011 0.000 0.834 394 E CB -0.256 29.452 29.700 0.013 0.000 0.772 394 E HN 1.309 nan 8.360 nan 0.000 0.479 395 G N 0.768 109.608 108.800 0.065 0.000 5.310 395 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.203 395 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.203 395 G C -0.978 174.070 174.900 0.247 0.000 0.800 395 G CA -0.573 44.615 45.100 0.147 0.000 0.754 395 G HN -0.016 nan 8.290 nan 0.000 0.308 396 D N 0.671 121.160 120.400 0.148 0.000 2.339 396 D HA 0.520 5.159 4.640 -0.001 0.000 0.245 396 D C 0.078 176.512 176.300 0.223 0.000 1.115 396 D CA 0.171 54.274 54.000 0.171 0.000 0.917 396 D CB 2.342 43.216 40.800 0.123 0.000 1.192 396 D HN 0.018 nan 8.370 nan 0.000 0.428 397 V N 1.887 121.936 119.914 0.225 0.000 2.577 397 V HA 0.387 4.506 4.120 -0.001 0.000 0.303 397 V C -0.906 175.242 176.094 0.089 0.000 1.042 397 V CA -0.908 61.529 62.300 0.229 0.000 0.872 397 V CB 1.407 33.385 31.823 0.258 0.000 0.998 397 V HN 0.461 nan 8.190 nan 0.000 0.423 398 W N 2.749 124.064 121.300 0.025 0.000 2.627 398 W HA 0.788 5.447 4.660 -0.000 0.000 0.339 398 W C -0.548 176.014 176.519 0.071 0.000 1.058 398 W CA -0.724 56.593 57.345 -0.047 0.000 1.223 398 W CB 1.906 31.264 29.460 -0.170 0.000 1.389 398 W HN 0.313 nan 8.180 nan 0.000 0.541 399 V N 2.991 123.048 119.914 0.238 0.000 2.555 399 V HA 0.562 4.681 4.120 -0.001 0.000 0.302 399 V C -0.457 175.860 176.094 0.372 0.000 1.038 399 V CA -1.358 61.099 62.300 0.260 0.000 0.887 399 V CB 1.694 33.598 31.823 0.134 0.000 0.991 399 V HN 0.490 nan 8.190 nan 0.000 0.434 400 R N 3.325 124.056 120.500 0.384 0.000 2.451 400 R HA 0.503 4.842 4.340 -0.001 0.000 0.307 400 R C -0.991 175.453 176.300 0.240 0.000 0.965 400 R CA -0.363 55.963 56.100 0.376 0.000 0.865 400 R CB 1.199 31.685 30.300 0.310 0.000 1.174 400 R HN 0.773 nan 8.270 nan 0.000 0.455 401 C N 7.362 126.789 119.300 0.212 0.000 2.322 401 C HA 0.303 4.762 4.460 -0.001 0.000 0.343 401 C C 1.267 176.350 174.990 0.155 0.000 1.190 401 C CA -0.562 58.565 59.018 0.180 0.000 1.704 401 C CB -1.090 26.745 27.740 0.157 0.000 2.293 401 C HN 0.989 nan 8.230 nan 0.000 0.523 402 L N 4.430 125.740 121.223 0.145 0.000 2.529 402 L HA 0.130 4.470 4.340 -0.001 0.000 0.223 402 L C 1.669 178.611 176.870 0.120 0.000 1.113 402 L CA 0.190 55.098 54.840 0.112 0.000 0.861 402 L CB -0.506 41.606 42.059 0.088 0.000 1.012 402 L HN 0.685 nan 8.230 nan 0.000 0.461 403 S N -0.020 115.770 115.700 0.150 0.000 2.584 403 S HA -0.012 4.458 4.470 -0.001 0.000 0.270 403 S C 0.863 175.555 174.600 0.153 0.000 1.346 403 S CA -0.492 57.809 58.200 0.167 0.000 1.018 403 S CB 0.716 64.046 63.200 0.216 0.000 0.899 403 S HN 0.191 nan 8.310 nan 0.000 0.542 404 D N 0.751 121.250 120.400 0.165 0.000 2.355 404 D HA 0.077 4.716 4.640 -0.001 0.000 0.218 404 D C 0.273 176.510 176.300 -0.105 0.000 1.004 404 D CA 0.852 54.884 54.000 0.054 0.000 0.880 404 D CB -0.059 40.775 40.800 0.056 0.000 0.911 404 D HN 0.538 nan 8.370 nan 0.000 0.528 405 H N -0.342 118.796 119.070 0.113 0.000 2.670 405 H HA 0.575 5.131 4.556 -0.001 0.000 0.361 405 H C -0.069 175.319 175.328 0.101 0.000 1.169 405 H CA -0.935 55.175 56.048 0.103 0.000 1.198 405 H CB 1.887 31.717 29.762 0.114 0.000 1.700 405 H HN -0.116 nan 8.280 nan 0.000 0.542 406 A N 1.662 124.564 122.820 0.136 0.000 2.366 406 A HA 0.368 4.688 4.320 -0.001 0.000 0.249 406 A C -0.080 177.528 177.584 0.040 0.000 1.084 406 A CA -0.304 51.698 52.037 -0.058 0.000 0.794 406 A CB 0.368 19.125 19.000 -0.405 0.000 1.034 406 A HN 0.347 nan 8.150 nan 0.000 0.491 407 V N 1.441 121.295 119.914 -0.100 0.000 2.604 407 V HA 0.487 4.607 4.120 -0.001 0.000 0.305 407 V C -1.206 174.776 176.094 -0.187 0.000 1.043 407 V CA -0.248 62.070 62.300 0.029 0.000 0.888 407 V CB 1.354 33.215 31.823 0.063 0.000 0.995 407 V HN 0.672 nan 8.190 nan 0.000 0.429 408 F N 3.991 123.922 119.950 -0.032 0.000 2.415 408 F HA 0.662 5.189 4.527 0.000 0.000 0.348 408 F C 0.188 176.006 175.800 0.029 0.000 1.119 408 F CA -0.658 57.298 58.000 -0.073 0.000 1.069 408 F CB 1.683 40.581 39.000 -0.171 0.000 1.124 408 F HN 0.128 nan 8.300 nan 0.000 0.472 409 V N 2.742 122.718 119.914 0.104 0.000 2.815 409 V HA 0.467 4.587 4.120 -0.001 0.000 0.314 409 V C -0.646 175.557 176.094 0.180 0.000 1.064 409 V CA -0.950 61.427 62.300 0.130 0.000 0.952 409 V CB 1.946 33.767 31.823 -0.003 0.000 1.020 409 V HN 0.732 nan 8.190 nan 0.000 0.439 410 Q N 2.206 122.120 119.800 0.190 0.000 2.357 410 Q HA 0.642 4.981 4.340 -0.001 0.000 0.266 410 Q C -1.057 174.914 176.000 -0.047 0.000 1.021 410 Q CA -0.144 55.739 55.803 0.134 0.000 0.784 410 Q CB 1.622 30.463 28.738 0.172 0.000 1.243 410 Q HN 0.797 nan 8.270 nan 0.000 0.465 411 S N 3.354 118.991 115.700 -0.106 0.000 2.614 411 S HA 0.313 4.783 4.470 -0.001 0.000 0.275 411 S C -0.433 174.102 174.600 -0.107 0.000 1.161 411 S CA -0.448 57.667 58.200 -0.143 0.000 0.969 411 S CB 0.674 63.810 63.200 -0.107 0.000 1.059 411 S HN 0.678 nan 8.310 nan 0.000 0.482 412 Y N 3.046 123.404 120.300 0.098 0.000 2.293 412 Y HA -0.034 4.516 4.550 -0.001 0.000 0.291 412 Y C 1.923 177.851 175.900 0.046 0.000 1.137 412 Y CA 1.468 59.614 58.100 0.077 0.000 1.202 412 Y CB -0.737 37.781 38.460 0.096 0.000 0.990 412 Y HN 0.909 nan 8.280 nan 0.000 0.537 413 Y N 0.412 120.767 120.300 0.092 0.000 2.114 413 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 413 Y C 2.037 177.882 175.900 -0.092 0.000 1.143 413 Y CA 1.611 59.696 58.100 -0.027 0.000 1.135 413 Y CB -0.699 37.708 38.460 -0.087 0.000 0.980 413 Y HN 0.024 nan 8.280 nan 0.000 0.499 414 L N 0.016 121.082 121.223 -0.262 0.000 2.265 414 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 414 L C 1.817 178.565 176.870 -0.202 0.000 1.117 414 L CA 1.199 55.740 54.840 -0.498 0.000 0.782 414 L CB -0.554 40.819 42.059 -1.143 0.000 0.914 414 L HN 0.294 nan 8.230 nan 0.000 0.441 415 D N -0.251 120.128 120.400 -0.034 0.000 2.137 415 D HA -0.100 4.539 4.640 -0.001 0.000 0.202 415 D C 2.334 178.647 176.300 0.021 0.000 0.970 415 D CA 0.736 54.817 54.000 0.136 0.000 0.837 415 D CB -0.001 40.908 40.800 0.182 0.000 0.981 415 D HN 0.203 nan 8.370 nan 0.000 0.475 416 R N 0.796 121.259 120.500 -0.062 0.000 2.062 416 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 416 R C 1.970 178.180 176.300 -0.151 0.000 1.136 416 R CA 0.768 56.807 56.100 -0.101 0.000 0.948 416 R CB -0.146 30.076 30.300 -0.129 0.000 0.845 416 R HN 0.172 nan 8.270 nan 0.000 0.430 417 E N 0.156 120.185 120.200 -0.285 0.000 2.219 417 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 417 E C 1.375 177.912 176.600 -0.104 0.000 0.998 417 E CA 1.210 57.459 56.400 -0.251 0.000 0.818 417 E CB -0.005 29.471 29.700 -0.374 0.000 0.741 417 E HN 0.304 nan 8.360 nan 0.000 0.477 418 A N -0.475 122.319 122.820 -0.043 0.000 2.308 418 A HA 0.373 4.692 4.320 -0.001 0.000 0.217 418 A C 1.580 179.153 177.584 -0.017 0.000 1.216 418 A CA 0.771 52.807 52.037 -0.001 0.000 0.864 418 A CB 0.063 19.104 19.000 0.068 0.000 0.902 418 A HN 0.217 nan 8.150 nan 0.000 0.499 419 G N -0.382 108.400 108.800 -0.029 0.000 2.168 419 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 419 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 419 G C 0.327 175.218 174.900 -0.015 0.000 0.997 419 G CA 0.434 45.520 45.100 -0.024 0.000 0.708 419 G HN 0.465 nan 8.290 nan 0.000 0.520 420 R N -0.062 120.434 120.500 -0.006 0.000 2.596 420 R HA 0.772 5.111 4.340 -0.001 0.000 0.267 420 R C 0.703 177.011 176.300 0.014 0.000 1.026 420 R CA 0.129 56.226 56.100 -0.004 0.000 1.087 420 R CB 0.956 31.245 30.300 -0.019 0.000 1.132 420 R HN 0.537 nan 8.270 nan 0.000 0.531 421 A N 2.202 125.034 122.820 0.020 0.000 2.287 421 A HA 0.456 4.775 4.320 -0.001 0.000 0.273 421 A C -2.109 175.523 177.584 0.080 0.000 1.091 421 A CA -1.478 50.580 52.037 0.035 0.000 0.817 421 A CB -0.211 18.807 19.000 0.029 0.000 1.069 421 A HN 0.340 nan 8.150 nan 0.000 0.492 422 P HA 0.216 nan 4.420 nan 0.000 0.258 422 P C 0.906 178.388 177.300 0.303 0.000 1.187 422 P CA 2.067 65.298 63.100 0.219 0.000 0.767 422 P CB 0.357 32.043 31.700 -0.023 0.000 0.770 423 G N 3.253 112.268 108.800 0.358 0.000 2.184 423 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 423 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 423 G C 0.524 175.501 174.900 0.128 0.000 0.975 423 G CA 0.220 45.455 45.100 0.226 0.000 0.642 423 G HN 0.571 nan 8.290 nan 0.000 0.536 424 D N 0.871 121.315 120.400 0.073 0.000 3.072 424 D HA 0.604 5.244 4.640 -0.001 0.000 0.250 424 D C 0.477 176.609 176.300 -0.280 0.000 1.304 424 D CA 0.987 54.990 54.000 0.004 0.000 0.861 424 D CB -0.426 40.398 40.800 0.040 0.000 1.062 424 D HN 1.178 nan 8.370 nan 0.000 0.481 425 A N -0.500 122.046 122.820 -0.456 0.000 2.585 425 A HA 0.470 4.790 4.320 -0.001 0.000 0.299 425 A C -1.658 175.571 177.584 -0.593 0.000 1.047 425 A CA -0.717 50.837 52.037 -0.806 0.000 0.723 425 A CB 1.063 19.746 19.000 -0.528 0.000 1.275 425 A HN -0.011 nan 8.150 nan 0.000 0.408 426 V N 2.925 122.436 119.914 -0.672 0.000 2.409 426 V HA 0.429 4.549 4.120 -0.001 0.000 0.291 426 V C -0.747 175.075 176.094 -0.453 0.000 1.020 426 V CA -0.418 61.576 62.300 -0.510 0.000 0.848 426 V CB 1.271 32.661 31.823 -0.722 0.000 0.990 426 V HN 0.880 nan 8.190 nan 0.000 0.430 427 H N 3.196 122.151 119.070 -0.191 0.000 2.705 427 H HA 0.336 4.892 4.556 -0.001 0.000 0.291 427 H C 0.165 175.364 175.328 -0.214 0.000 1.085 427 H CA -0.277 55.697 56.048 -0.124 0.000 1.357 427 H CB 0.633 30.270 29.762 -0.207 0.000 1.419 427 H HN 0.512 nan 8.280 nan 0.000 0.462 428 K N 4.067 124.362 120.400 -0.174 0.000 2.284 428 K HA 0.205 4.525 4.320 -0.001 0.000 0.287 428 K C -0.870 175.554 176.600 -0.293 0.000 1.081 428 K CA -0.659 55.295 56.287 -0.554 0.000 0.910 428 K CB 0.193 32.236 32.500 -0.761 0.000 1.088 428 K HN 0.423 nan 8.250 nan 0.000 0.478 429 I N 5.771 126.150 120.570 -0.319 0.000 2.297 429 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 429 I C -0.436 175.606 176.117 -0.124 0.000 1.033 429 I CA -0.318 60.930 61.300 -0.086 0.000 1.253 429 I CB 0.303 38.273 38.000 -0.051 0.000 1.396 429 I HN 0.480 nan 8.210 nan 0.000 0.476 430 Y N 7.210 127.523 120.300 0.023 0.000 2.379 430 Y HA 0.227 4.777 4.550 -0.001 0.000 0.337 430 Y C -1.718 174.216 175.900 0.056 0.000 1.238 430 Y CA -1.686 56.432 58.100 0.031 0.000 1.405 430 Y CB -0.046 38.447 38.460 0.054 0.000 1.310 430 Y HN 0.459 nan 8.280 nan 0.000 0.569 431 P HA -0.123 nan 4.420 nan 0.000 0.263 431 P C 0.324 177.716 177.300 0.152 0.000 1.175 431 P CA 1.888 65.076 63.100 0.147 0.000 0.761 431 P CB 0.554 32.320 31.700 0.109 0.000 0.794 432 S N 0.303 116.085 115.700 0.137 0.000 2.929 432 S HA -0.258 4.211 4.470 -0.001 0.000 0.271 432 S C 0.521 175.220 174.600 0.165 0.000 1.295 432 S CA 0.634 58.910 58.200 0.127 0.000 1.277 432 S CB -2.424 60.833 63.200 0.095 0.000 1.557 432 S HN 0.766 nan 8.310 nan 0.000 0.666 433 A N 0.765 123.705 122.820 0.199 0.000 2.366 433 A HA 0.618 4.937 4.320 -0.001 0.000 0.249 433 A C -0.324 177.453 177.584 0.321 0.000 1.084 433 A CA 0.393 52.573 52.037 0.238 0.000 0.794 433 A CB 0.262 19.406 19.000 0.239 0.000 1.034 433 A HN 1.617 nan 8.150 nan 0.000 0.491 434 Y N 2.267 122.676 120.300 0.182 0.000 2.475 434 Y HA 0.517 5.066 4.550 -0.001 0.000 0.343 434 Y C -0.743 175.366 175.900 0.348 0.000 1.068 434 Y CA -1.351 56.892 58.100 0.239 0.000 1.307 434 Y CB 0.758 39.338 38.460 0.200 0.000 1.097 434 Y HN 0.734 nan 8.280 nan 0.000 0.530 435 I N 1.842 122.435 120.570 0.038 0.000 2.785 435 I HA 0.596 4.766 4.170 -0.001 0.000 0.302 435 I C -1.093 174.724 176.117 -0.499 0.000 1.069 435 I CA -1.314 59.901 61.300 -0.142 0.000 1.045 435 I CB 2.213 40.175 38.000 -0.063 0.000 1.236 435 I HN 0.417 nan 8.210 nan 0.000 0.429 436 K N 3.688 123.377 120.400 -1.185 0.000 2.383 436 K HA 0.284 4.603 4.320 -0.001 0.000 0.286 436 K C 0.435 176.646 176.600 -0.647 0.000 1.051 436 K CA -0.157 55.178 56.287 -1.586 0.000 0.974 436 K CB 1.099 32.440 32.500 -1.932 0.000 0.968 436 K HN 0.709 nan 8.250 nan 0.000 0.475 437 V N 2.132 121.776 119.914 -0.451 0.000 3.528 437 V HA 0.387 4.507 4.120 -0.001 0.000 0.294 437 V C -0.313 175.751 176.094 -0.051 0.000 1.404 437 V CA -0.294 61.910 62.300 -0.160 0.000 1.065 437 V CB -0.541 31.226 31.823 -0.094 0.000 0.904 437 V HN 0.636 nan 8.190 nan 0.000 0.435 438 F N 0.845 120.498 119.950 -0.495 0.000 2.635 438 F HA 0.693 5.219 4.527 -0.001 0.000 0.314 438 F C -1.815 173.626 175.800 -0.598 0.000 1.119 438 F CA -0.923 56.813 58.000 -0.439 0.000 1.000 438 F CB 1.965 40.876 39.000 -0.148 0.000 1.278 438 F HN 0.075 nan 8.300 nan 0.000 0.446 439 D N 5.543 125.098 120.400 -1.408 0.000 2.492 439 D HA 0.320 4.960 4.640 -0.001 0.000 0.248 439 D C 0.513 176.216 176.300 -0.994 0.000 1.101 439 D CA -0.464 52.957 54.000 -0.966 0.000 0.840 439 D CB 1.620 41.975 40.800 -0.742 0.000 1.209 439 D HN 0.665 nan 8.370 nan 0.000 0.524 440 L N 3.511 124.416 121.223 -0.530 0.000 2.017 440 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 440 L C 2.213 179.005 176.870 -0.129 0.000 1.073 440 L CA 0.985 55.687 54.840 -0.231 0.000 0.745 440 L CB -0.071 41.998 42.059 0.017 0.000 0.894 440 L HN 0.537 nan 8.230 nan 0.000 0.432 441 R N -0.528 119.911 120.500 -0.102 0.000 2.073 441 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 441 R C 2.073 178.371 176.300 -0.004 0.000 1.134 441 R CA 1.151 57.245 56.100 -0.010 0.000 0.952 441 R CB -0.755 29.540 30.300 -0.009 0.000 0.850 441 R HN 0.478 nan 8.270 nan 0.000 0.433 442 Q N 0.702 120.456 119.800 -0.077 0.000 2.084 442 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 442 Q C 2.199 178.180 176.000 -0.030 0.000 0.978 442 Q CA 1.637 57.423 55.803 -0.029 0.000 0.844 442 Q CB -0.426 28.330 28.738 0.029 0.000 0.898 442 Q HN 0.354 nan 8.270 nan 0.000 0.426 443 C N 0.191 119.427 119.300 -0.107 0.000 2.446 443 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 443 C C 2.778 177.816 174.990 0.080 0.000 1.275 443 C CA 1.387 60.403 59.018 -0.003 0.000 1.727 443 C CB -1.165 26.578 27.740 0.004 0.000 2.010 443 C HN 0.715 nan 8.230 nan 0.000 0.486 444 H N 0.618 119.686 119.070 -0.003 0.000 2.353 444 H HA -0.031 4.524 4.556 -0.001 0.000 0.300 444 H C 2.471 177.805 175.328 0.010 0.000 1.090 444 H CA 2.032 58.091 56.048 0.017 0.000 1.327 444 H CB -0.234 29.537 29.762 0.015 0.000 1.383 444 H HN 0.457 nan 8.280 nan 0.000 0.508 445 R N -0.465 120.016 120.500 -0.030 0.000 2.081 445 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 445 R C 2.342 178.589 176.300 -0.089 0.000 1.131 445 R CA 1.491 57.543 56.100 -0.080 0.000 0.960 445 R CB -0.152 30.141 30.300 -0.011 0.000 0.856 445 R HN 0.342 nan 8.270 nan 0.000 0.436 446 Q N 0.637 120.406 119.800 -0.052 0.000 2.119 446 Q HA -0.064 4.276 4.340 -0.001 0.000 0.201 446 Q C 1.958 177.919 176.000 -0.065 0.000 0.972 446 Q CA 1.529 57.303 55.803 -0.049 0.000 0.847 446 Q CB -0.007 28.715 28.738 -0.026 0.000 0.903 446 Q HN 0.252 nan 8.270 nan 0.000 0.433 447 M N -0.398 119.160 119.600 -0.070 0.000 2.084 447 M HA -0.277 4.202 4.480 -0.001 0.000 0.259 447 M C 2.208 178.447 176.300 -0.102 0.000 1.072 447 M CA 2.044 57.302 55.300 -0.070 0.000 1.107 447 M CB -0.305 32.261 32.600 -0.056 0.000 1.299 447 M HN 0.259 nan 8.290 nan 0.000 0.413 448 Q N -0.542 119.149 119.800 -0.182 0.000 2.152 448 Q HA -0.275 4.065 4.340 -0.001 0.000 0.206 448 Q C 2.035 177.983 176.000 -0.087 0.000 0.985 448 Q CA 1.605 57.319 55.803 -0.150 0.000 0.863 448 Q CB -0.197 28.414 28.738 -0.212 0.000 0.904 448 Q HN 0.427 nan 8.270 nan 0.000 0.422 449 Q N 0.822 120.573 119.800 -0.082 0.000 1.965 449 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 449 Q C 1.891 177.863 176.000 -0.047 0.000 0.981 449 Q CA 1.692 57.461 55.803 -0.056 0.000 0.834 449 Q CB -0.009 28.698 28.738 -0.052 0.000 0.900 449 Q HN 0.328 nan 8.270 nan 0.000 0.426 450 Q N -0.851 118.918 119.800 -0.051 0.000 2.226 450 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 450 Q C 1.869 177.849 176.000 -0.034 0.000 0.975 450 Q CA 1.100 56.876 55.803 -0.045 0.000 0.866 450 Q CB -0.157 28.547 28.738 -0.057 0.000 0.915 450 Q HN 0.459 nan 8.270 nan 0.000 0.440 451 A N 0.986 123.786 122.820 -0.033 0.000 1.873 451 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 451 A C 2.301 179.876 177.584 -0.015 0.000 1.186 451 A CA 1.414 53.439 52.037 -0.020 0.000 0.616 451 A CB -0.772 18.216 19.000 -0.021 0.000 0.823 451 A HN 0.388 nan 8.150 nan 0.000 0.442 452 A N -0.821 121.987 122.820 -0.020 0.000 1.908 452 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 452 A C 2.304 179.881 177.584 -0.012 0.000 1.181 452 A CA 2.410 54.439 52.037 -0.014 0.000 0.627 452 A CB -1.366 17.623 19.000 -0.018 0.000 0.818 452 A HN 0.440 nan 8.150 nan 0.000 0.445 453 T N 0.397 114.940 114.554 -0.017 0.000 2.652 453 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 453 T C 2.263 176.957 174.700 -0.010 0.000 1.039 453 T CA 1.935 64.026 62.100 -0.015 0.000 1.153 453 T CB -0.593 68.263 68.868 -0.021 0.000 0.863 453 T HN 0.632 nan 8.240 nan 0.000 0.428 454 A N 1.259 124.073 122.820 -0.010 0.000 1.883 454 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 454 A C 2.268 179.852 177.584 -0.000 0.000 1.186 454 A CA 2.163 54.196 52.037 -0.005 0.000 0.624 454 A CB -0.919 18.078 19.000 -0.004 0.000 0.822 454 A HN 0.479 nan 8.150 nan 0.000 0.444 455 Q N -0.240 119.560 119.800 0.001 0.000 2.234 455 Q HA -0.062 4.278 4.340 -0.001 0.000 0.206 455 Q C 1.823 177.825 176.000 0.003 0.000 0.980 455 Q CA 1.990 57.796 55.803 0.005 0.000 0.869 455 Q CB -0.484 28.259 28.738 0.007 0.000 0.912 455 Q HN 0.598 nan 8.270 nan 0.000 0.436 456 A N -0.397 122.423 122.820 0.000 0.000 1.935 456 A HA 0.235 4.555 4.320 -0.001 0.000 0.214 456 A C 2.189 179.773 177.584 -0.000 0.000 1.178 456 A CA 1.039 53.076 52.037 -0.000 0.000 0.640 456 A CB -0.760 18.239 19.000 -0.002 0.000 0.825 456 A HN 0.467 nan 8.150 nan 0.000 0.447 457 A N -0.139 122.680 122.820 -0.001 0.000 2.067 457 A HA 0.285 4.605 4.320 -0.001 0.000 0.219 457 A C 2.331 179.915 177.584 0.001 0.000 1.158 457 A CA 1.625 53.662 52.037 -0.001 0.000 0.661 457 A CB -0.656 18.343 19.000 -0.002 0.000 0.801 457 A HN 0.856 nan 8.150 nan 0.000 0.452 458 A N 0.005 122.826 122.820 0.003 0.000 1.872 458 A HA 0.243 4.563 4.320 -0.001 0.000 0.214 458 A C 2.455 180.042 177.584 0.004 0.000 1.187 458 A CA 1.683 53.722 52.037 0.005 0.000 0.614 458 A CB -0.943 18.061 19.000 0.007 0.000 0.826 458 A HN 0.994 nan 8.150 nan 0.000 0.442 459 A N -0.186 122.636 122.820 0.004 0.000 2.019 459 A HA 0.207 4.527 4.320 -0.001 0.000 0.219 459 A C 2.385 179.970 177.584 0.003 0.000 1.164 459 A CA 1.896 53.935 52.037 0.004 0.000 0.644 459 A CB -0.805 18.197 19.000 0.004 0.000 0.805 459 A HN 0.900 nan 8.150 nan 0.000 0.449 460 A N -0.265 122.557 122.820 0.002 0.000 1.825 460 A HA -0.198 4.121 4.320 -0.001 0.000 0.214 460 A C 2.056 179.641 177.584 0.002 0.000 1.206 460 A CA 1.519 53.557 52.037 0.002 0.000 0.609 460 A CB -0.812 18.188 19.000 0.001 0.000 0.851 460 A HN 0.586 nan 8.150 nan 0.000 0.445 461 Q N -0.438 119.364 119.800 0.002 0.000 2.217 461 Q HA -0.197 4.143 4.340 -0.001 0.000 0.209 461 Q C 2.227 178.229 176.000 0.003 0.000 0.988 461 Q CA 1.392 57.197 55.803 0.003 0.000 0.878 461 Q CB -0.486 28.254 28.738 0.003 0.000 0.909 461 Q HN 0.691 nan 8.270 nan 0.000 0.424 462 A N 0.772 123.594 122.820 0.004 0.000 2.015 462 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 462 A C 2.145 179.731 177.584 0.003 0.000 1.163 462 A CA 1.499 53.538 52.037 0.004 0.000 0.646 462 A CB -0.326 18.677 19.000 0.004 0.000 0.806 462 A HN 0.388 nan 8.150 nan 0.000 0.448 463 A N -1.113 121.709 122.820 0.003 0.000 2.115 463 A HA 0.551 4.871 4.320 -0.001 0.000 0.211 463 A C 2.197 179.782 177.584 0.002 0.000 1.169 463 A CA 1.049 53.087 52.037 0.002 0.000 0.787 463 A CB -0.477 18.524 19.000 0.002 0.000 0.858 463 A HN 0.845 nan 8.150 nan 0.000 0.474 464 A N 0.128 122.949 122.820 0.002 0.000 2.067 464 A HA 0.104 4.423 4.320 -0.001 0.000 0.219 464 A C 1.964 179.549 177.584 0.002 0.000 1.158 464 A CA 1.876 53.914 52.037 0.002 0.000 0.661 464 A CB -0.611 18.390 19.000 0.002 0.000 0.801 464 A HN 1.094 nan 8.150 nan 0.000 0.452 465 V N -4.401 115.515 119.914 0.002 0.000 3.621 465 V HA 0.466 4.586 4.120 -0.001 0.000 0.263 465 V C 1.941 178.037 176.094 0.002 0.000 1.272 465 V CA 0.683 62.984 62.300 0.002 0.000 1.080 465 V CB -0.603 31.221 31.823 0.003 0.000 0.816 465 V HN 0.397 nan 8.190 nan 0.000 0.451 466 A N 1.589 124.410 122.820 0.002 0.000 2.253 466 A HA 0.294 4.614 4.320 -0.001 0.000 0.203 466 A C 1.628 179.213 177.584 0.002 0.000 1.272 466 A CA 0.896 52.934 52.037 0.002 0.000 0.847 466 A CB -1.320 17.681 19.000 0.002 0.000 0.772 466 A HN 0.833 nan 8.150 nan 0.000 0.494 467 G N -0.271 108.530 108.800 0.002 0.000 3.581 467 G HA2 0.285 4.244 3.960 -0.001 0.000 0.255 467 G HA3 0.285 4.244 3.960 -0.001 0.000 0.255 467 G C 0.224 175.125 174.900 0.002 0.000 1.121 467 G CA 0.189 45.290 45.100 0.002 0.000 1.739 467 G HN 0.675 nan 8.290 nan 0.000 0.646 468 N N -0.106 118.595 118.700 0.002 0.000 2.289 468 N HA 0.370 5.110 4.740 -0.001 0.000 0.109 468 N C 0.447 175.958 175.510 0.001 0.000 1.647 468 N CA -0.605 52.446 53.050 0.001 0.000 1.181 468 N CB 0.349 38.837 38.487 0.002 0.000 1.080 468 N HN 0.085 nan 8.380 nan 0.000 0.310 480 P HA 0.576 nan 4.420 nan 0.000 0.280 480 P C 0.092 177.393 177.300 0.002 0.000 1.278 480 P CA 0.069 63.170 63.100 0.002 0.000 0.787 480 P CB 0.443 32.144 31.700 0.002 0.000 1.163 481 A N 0.434 123.255 122.820 0.002 0.000 3.000 481 A HA 0.434 4.754 4.320 -0.001 0.000 0.315 481 A C -0.260 177.326 177.584 0.002 0.000 1.434 481 A CA -0.290 51.748 52.037 0.002 0.000 1.108 481 A CB -1.221 17.780 19.000 0.002 0.000 1.171 481 A HN 0.356 nan 8.150 nan 0.000 0.524 482 I N 0.709 121.280 120.570 0.002 0.000 2.441 482 I HA 0.388 4.557 4.170 -0.001 0.000 0.295 482 I C 0.100 176.218 176.117 0.003 0.000 0.994 482 I CA 0.251 61.553 61.300 0.003 0.000 1.144 482 I CB 2.207 40.209 38.000 0.003 0.000 1.314 482 I HN 0.329 nan 8.210 nan 0.000 0.445 483 S N 6.300 122.002 115.700 0.003 0.000 2.472 483 S HA 0.705 5.174 4.470 -0.001 0.000 0.303 483 S C -0.552 174.050 174.600 0.004 0.000 1.099 483 S CA -0.634 57.568 58.200 0.003 0.000 1.077 483 S CB 1.208 64.410 63.200 0.003 0.000 1.031 483 S HN 0.351 nan 8.310 nan 0.000 0.487 484 L N 1.960 123.186 121.223 0.004 0.000 2.334 484 L HA 0.746 5.085 4.340 -0.001 0.000 0.273 484 L C 0.036 176.909 176.870 0.005 0.000 1.013 484 L CA -0.402 54.441 54.840 0.005 0.000 0.816 484 L CB 2.002 44.064 42.059 0.004 0.000 1.278 484 L HN 0.615 nan 8.230 nan 0.000 0.431 485 S N 1.074 116.777 115.700 0.006 0.000 2.536 485 S HA 0.749 5.218 4.470 -0.001 0.000 0.271 485 S C -0.876 173.729 174.600 0.008 0.000 1.134 485 S CA -0.520 57.684 58.200 0.007 0.000 0.897 485 S CB 1.778 64.982 63.200 0.007 0.000 1.094 485 S HN 0.664 nan 8.310 nan 0.000 0.473 486 A N 2.804 125.630 122.820 0.009 0.000 2.366 486 A HA 0.699 5.018 4.320 -0.001 0.000 0.272 486 A C 0.649 178.240 177.584 0.013 0.000 1.135 486 A CA 0.027 52.071 52.037 0.011 0.000 0.804 486 A CB -0.076 18.931 19.000 0.011 0.000 1.064 486 A HN 1.471 nan 8.150 nan 0.000 0.499 487 A N 2.421 125.249 122.820 0.013 0.000 2.561 487 A HA 0.440 4.760 4.320 -0.001 0.000 0.251 487 A C 0.917 178.512 177.584 0.019 0.000 1.062 487 A CA 0.466 52.513 52.037 0.015 0.000 0.761 487 A CB -0.447 18.562 19.000 0.015 0.000 0.986 487 A HN 2.071 nan 8.150 nan 0.000 0.510 488 A N 3.031 125.865 122.820 0.022 0.000 2.544 488 A HA 0.534 4.853 4.320 -0.001 0.000 0.301 488 A C 1.220 178.825 177.584 0.034 0.000 1.368 488 A CA 0.425 52.480 52.037 0.030 0.000 1.045 488 A CB -0.972 18.047 19.000 0.030 0.000 1.129 488 A HN 2.545 nan 8.150 nan 0.000 0.540 489 G N 2.461 111.282 108.800 0.035 0.000 2.207 489 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.193 489 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.193 489 G C -0.015 174.901 174.900 0.026 0.000 1.050 489 G CA -0.279 44.841 45.100 0.034 0.000 0.780 489 G HN 1.110 nan 8.290 nan 0.000 0.504 490 I N -0.717 119.866 120.570 0.022 0.000 2.752 490 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 490 I C 1.674 177.799 176.117 0.013 0.000 1.188 490 I CA 0.848 62.157 61.300 0.016 0.000 1.427 490 I CB 0.472 38.480 38.000 0.012 0.000 1.365 490 I HN 1.015 nan 8.210 nan 0.000 0.585 491 G N 3.822 112.628 108.800 0.010 0.000 2.216 491 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.269 491 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.269 491 G C 0.767 175.674 174.900 0.011 0.000 0.981 491 G CA 0.618 45.721 45.100 0.006 0.000 0.658 491 G HN 0.602 nan 8.290 nan 0.000 0.539 492 V N 0.822 120.747 119.914 0.018 0.000 2.252 492 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 492 V C 2.423 178.534 176.094 0.030 0.000 1.056 492 V CA 3.087 65.401 62.300 0.024 0.000 1.022 492 V CB -0.473 31.367 31.823 0.028 0.000 0.641 492 V HN 0.678 nan 8.190 nan 0.000 0.445 493 D N -0.849 119.570 120.400 0.031 0.000 2.310 493 D HA -0.156 4.483 4.640 -0.001 0.000 0.212 493 D C 1.655 177.979 176.300 0.040 0.000 0.965 493 D CA 1.041 55.064 54.000 0.040 0.000 0.879 493 D CB -0.040 40.783 40.800 0.038 0.000 0.921 493 D HN 0.498 nan 8.370 nan 0.000 0.510 494 D N -0.489 119.926 120.400 0.025 0.000 2.240 494 D HA 0.003 4.642 4.640 -0.001 0.000 0.206 494 D C 2.091 178.390 176.300 -0.002 0.000 0.963 494 D CA 0.313 54.320 54.000 0.011 0.000 0.863 494 D CB 0.270 41.065 40.800 -0.008 0.000 0.973 494 D HN 0.340 nan 8.370 nan 0.000 0.501 495 L N 1.232 122.459 121.223 0.007 0.000 2.131 495 L HA -0.015 4.324 4.340 -0.001 0.000 0.206 495 L C 2.696 179.592 176.870 0.044 0.000 1.087 495 L CA 0.544 55.389 54.840 0.008 0.000 0.767 495 L CB -0.285 41.779 42.059 0.008 0.000 0.917 495 L HN -0.039 nan 8.230 nan 0.000 0.441 496 R N 0.155 120.685 120.500 0.050 0.000 2.127 496 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 496 R C 2.039 178.384 176.300 0.075 0.000 1.134 496 R CA 0.931 57.065 56.100 0.057 0.000 0.975 496 R CB -0.498 29.834 30.300 0.054 0.000 0.865 496 R HN 0.190 nan 8.270 nan 0.000 0.447 497 R N 1.193 121.765 120.500 0.120 0.000 2.200 497 R HA -0.042 4.298 4.340 -0.001 0.000 0.234 497 R C 2.172 178.720 176.300 0.414 0.000 1.127 497 R CA 0.905 57.150 56.100 0.242 0.000 0.989 497 R CB -0.618 29.898 30.300 0.360 0.000 0.869 497 R HN 0.410 nan 8.270 nan 0.000 0.459 498 L N -0.527 120.878 121.223 0.303 0.000 2.376 498 L HA -0.077 4.263 4.340 -0.001 0.000 0.219 498 L C 1.298 178.369 176.870 0.334 0.000 1.133 498 L CA 0.504 55.568 54.840 0.374 0.000 0.816 498 L CB -0.060 42.114 42.059 0.192 0.000 0.933 498 L HN 0.125 nan 8.230 nan 0.000 0.449 499 C N -0.537 118.859 119.300 0.160 0.000 3.000 499 C HA 0.417 4.876 4.460 -0.001 0.000 0.286 499 C C 0.858 175.766 174.990 -0.138 0.000 1.343 499 C CA -0.780 58.253 59.018 0.025 0.000 1.742 499 C CB -0.961 26.807 27.740 0.046 0.000 2.200 499 C HN 0.159 nan 8.230 nan 0.000 0.621 500 I N 0.851 121.355 120.570 -0.110 0.000 2.569 500 I HA 0.506 4.675 4.170 -0.001 0.000 0.296 500 I C -0.600 175.440 176.117 -0.129 0.000 1.028 500 I CA -0.430 60.747 61.300 -0.205 0.000 1.082 500 I CB 1.668 39.502 38.000 -0.277 0.000 1.264 500 I HN -0.034 nan 8.210 nan 0.000 0.429 501 L N 5.487 126.649 121.223 -0.103 0.000 2.341 501 L HA 0.666 5.006 4.340 -0.001 0.000 0.267 501 L C -0.544 176.332 176.870 0.011 0.000 1.009 501 L CA -0.730 54.080 54.840 -0.050 0.000 0.819 501 L CB 2.152 44.192 42.059 -0.031 0.000 1.323 501 L HN 0.533 nan 8.230 nan 0.000 0.425 502 R N 3.120 123.638 120.500 0.030 0.000 2.651 502 R HA 0.803 5.143 4.340 -0.001 0.000 0.278 502 R C -1.301 175.066 176.300 0.111 0.000 1.010 502 R CA -0.753 55.404 56.100 0.094 0.000 0.896 502 R CB 2.751 33.058 30.300 0.011 0.000 1.211 502 R HN 0.690 nan 8.270 nan 0.000 0.456 503 M N -0.906 118.770 119.600 0.127 0.000 2.414 503 M HA 0.477 4.956 4.480 -0.001 0.000 0.287 503 M C -1.524 174.784 176.300 0.014 0.000 1.181 503 M CA -0.657 54.694 55.300 0.085 0.000 0.933 503 M CB 2.492 35.080 32.600 -0.020 0.000 1.732 503 M HN 0.416 nan 8.290 nan 0.000 0.486 504 S N 1.549 117.314 115.700 0.109 0.000 2.549 504 S HA 0.853 5.323 4.470 -0.001 0.000 0.297 504 S C -1.366 173.248 174.600 0.024 0.000 1.115 504 S CA -0.494 57.770 58.200 0.106 0.000 1.059 504 S CB 0.855 64.193 63.200 0.230 0.000 1.046 504 S HN 0.523 nan 8.310 nan 0.000 0.506 505 F N 3.265 123.387 119.950 0.286 0.000 2.425 505 F HA 0.455 4.981 4.527 -0.001 0.000 0.331 505 F C 1.419 177.352 175.800 0.222 0.000 1.085 505 F CA -0.439 57.705 58.000 0.240 0.000 1.028 505 F CB 1.160 40.265 39.000 0.176 0.000 1.177 505 F HN 0.449 nan 8.300 nan 0.000 0.487 506 V N -0.957 119.221 119.914 0.441 0.000 0.453 506 V HA -0.406 3.713 4.120 -0.001 0.000 0.091 506 V C 0.236 176.476 176.094 0.244 0.000 2.559 506 V CA 1.677 64.162 62.300 0.307 0.000 3.717 506 V CB -1.600 30.317 31.823 0.158 0.000 1.002 506 V HN 0.794 nan 8.190 nan 0.000 1.045 507 K N 0.662 121.118 120.400 0.094 0.000 2.292 507 K HA 0.618 4.937 4.320 -0.001 0.000 0.257 507 K C 0.229 176.377 176.600 -0.752 0.000 0.940 507 K CA 0.284 56.422 56.287 -0.249 0.000 0.811 507 K CB 2.154 34.576 32.500 -0.130 0.000 1.120 507 K HN 0.443 nan 8.250 nan 0.000 0.428 508 G N 1.555 109.306 108.800 -1.747 0.000 2.531 508 G HA2 0.600 4.559 3.960 -0.001 0.000 0.313 508 G HA3 0.600 4.559 3.960 -0.001 0.000 0.313 508 G C -1.258 172.936 174.900 -1.177 0.000 1.238 508 G CA -0.666 43.109 45.100 -2.209 0.000 0.994 508 G HN 0.765 nan 8.290 nan 0.000 0.493 509 W N -1.953 118.817 121.300 -0.883 0.000 3.038 509 W HA 0.785 5.444 4.660 -0.002 0.000 0.347 509 W C 0.195 176.718 176.519 0.007 0.000 1.219 509 W CA -0.720 56.412 57.345 -0.355 0.000 1.142 509 W CB 0.800 30.086 29.460 -0.290 0.000 1.484 509 W HN 1.698 nan 8.180 nan 0.000 0.586 510 G N -0.314 108.568 108.800 0.135 0.000 2.373 510 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.634 510 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.634 510 G C -2.408 172.422 174.900 -0.117 0.000 1.267 510 G CA -0.427 44.618 45.100 -0.092 0.000 1.008 510 G HN 0.456 nan 8.290 nan 0.000 0.497 511 P HA -0.049 nan 4.420 nan 0.000 0.215 511 P C 1.116 178.305 177.300 -0.186 0.000 1.163 511 P CA 2.108 65.063 63.100 -0.241 0.000 0.894 511 P CB -0.162 31.355 31.700 -0.306 0.000 0.791 512 D N -3.416 116.831 120.400 -0.255 0.000 2.384 512 D HA -0.089 4.550 4.640 -0.001 0.000 0.222 512 D C 0.156 176.103 176.300 -0.588 0.000 0.976 512 D CA 1.032 54.782 54.000 -0.416 0.000 0.915 512 D CB -0.397 40.074 40.800 -0.549 0.000 0.896 512 D HN 0.310 nan 8.370 nan 0.000 0.523 513 Y N -1.151 119.095 120.300 -0.090 0.000 2.587 513 Y HA 0.305 4.854 4.550 -0.001 0.000 0.337 513 Y C -1.486 174.385 175.900 -0.049 0.000 1.065 513 Y CA -2.399 55.658 58.100 -0.071 0.000 1.126 513 Y CB 1.197 39.597 38.460 -0.100 0.000 1.279 513 Y HN -0.280 nan 8.280 nan 0.000 0.489 514 P HA -0.030 nan 4.420 nan 0.000 0.229 514 P C -0.392 176.945 177.300 0.061 0.000 1.160 514 P CA 0.991 64.133 63.100 0.070 0.000 0.777 514 P CB 0.557 32.293 31.700 0.060 0.000 0.814 515 R N 0.226 120.780 120.500 0.090 0.000 2.368 515 R HA 0.259 4.599 4.340 -0.001 0.000 0.302 515 R C 1.249 177.611 176.300 0.103 0.000 1.002 515 R CA -0.495 55.638 56.100 0.055 0.000 0.929 515 R CB 0.906 31.219 30.300 0.022 0.000 1.073 515 R HN -0.043 nan 8.270 nan 0.000 0.464 516 Q N 0.335 120.165 119.800 0.050 0.000 2.373 516 Q HA 0.073 4.412 4.340 -0.001 0.000 0.210 516 Q C 0.437 176.501 176.000 0.108 0.000 0.913 516 Q CA 0.652 56.501 55.803 0.077 0.000 0.911 516 Q CB 0.781 29.529 28.738 0.017 0.000 1.040 516 Q HN 0.690 nan 8.270 nan 0.000 0.521 517 S N -1.414 114.222 115.700 -0.107 0.000 2.667 517 S HA 0.444 4.913 4.470 -0.001 0.000 0.292 517 S C 0.679 174.719 174.600 -0.933 0.000 1.126 517 S CA -0.813 57.127 58.200 -0.433 0.000 0.881 517 S CB 1.039 64.032 63.200 -0.345 0.000 1.132 517 S HN 0.106 nan 8.310 nan 0.000 0.492 518 I N 0.887 120.490 120.570 -1.612 0.000 2.614 518 I HA -0.079 4.091 4.170 -0.001 0.000 0.258 518 I C 1.812 177.041 176.117 -1.480 0.000 1.189 518 I CA 1.046 61.194 61.300 -1.920 0.000 1.462 518 I CB -0.179 36.427 38.000 -2.322 0.000 1.092 518 I HN 0.740 nan 8.210 nan 0.000 0.442 519 K N 0.568 120.367 120.400 -1.002 0.000 2.442 519 K HA -0.126 4.194 4.320 -0.001 0.000 0.198 519 K C 1.254 177.721 176.600 -0.221 0.000 1.042 519 K CA 0.999 57.002 56.287 -0.474 0.000 0.958 519 K CB -0.017 32.316 32.500 -0.280 0.000 0.766 519 K HN 0.484 nan 8.250 nan 0.000 0.474 520 E N 0.550 120.573 120.200 -0.295 0.000 2.474 520 E HA -0.018 4.331 4.350 -0.001 0.000 0.195 520 E C -0.010 176.529 176.600 -0.102 0.000 1.039 520 E CA 0.069 56.385 56.400 -0.140 0.000 0.881 520 E CB 0.544 30.172 29.700 -0.119 0.000 0.970 520 E HN 0.252 nan 8.360 nan 0.000 0.486 521 T N -0.780 113.674 114.554 -0.167 0.000 2.889 521 T HA 0.138 4.488 4.350 -0.001 0.000 0.291 521 T C -1.609 173.162 174.700 0.118 0.000 0.995 521 T CA -1.945 60.122 62.100 -0.055 0.000 1.092 521 T CB 1.535 70.326 68.868 -0.127 0.000 0.954 521 T HN -0.236 nan 8.240 nan 0.000 0.506 522 P HA -0.021 nan 4.420 nan 0.000 0.216 522 P C 0.379 177.804 177.300 0.209 0.000 1.150 522 P CA 0.754 63.941 63.100 0.145 0.000 0.843 522 P CB -0.332 31.437 31.700 0.114 0.000 0.787 523 C N -1.477 118.018 119.300 0.324 0.000 2.833 523 C HA 0.678 5.138 4.460 -0.001 0.000 0.383 523 C C -0.736 174.606 174.990 0.588 0.000 1.058 523 C CA -1.173 58.094 59.018 0.414 0.000 1.259 523 C CB 0.125 28.174 27.740 0.515 0.000 1.726 523 C HN 0.453 nan 8.230 nan 0.000 0.484 524 W N 2.457 123.893 121.300 0.228 0.000 3.032 524 W HA 0.886 5.545 4.660 -0.001 0.000 0.341 524 W C -1.249 175.437 176.519 0.279 0.000 1.202 524 W CA -1.773 55.649 57.345 0.128 0.000 1.132 524 W CB 0.644 30.057 29.460 -0.078 0.000 1.465 524 W HN 0.880 nan 8.180 nan 0.000 0.576 525 I N -0.892 119.883 120.570 0.343 0.000 2.934 525 I HA 0.679 4.848 4.170 -0.001 0.000 0.306 525 I C -1.086 175.227 176.117 0.326 0.000 1.110 525 I CA -1.027 60.445 61.300 0.286 0.000 1.019 525 I CB 2.696 40.874 38.000 0.297 0.000 1.227 525 I HN 0.544 nan 8.210 nan 0.000 0.434 526 E N 3.986 124.365 120.200 0.298 0.000 2.191 526 E HA 0.591 4.940 4.350 -0.001 0.000 0.263 526 E C -1.753 175.002 176.600 0.259 0.000 0.881 526 E CA -0.770 55.807 56.400 0.295 0.000 0.757 526 E CB 1.956 31.857 29.700 0.336 0.000 1.147 526 E HN 0.620 nan 8.360 nan 0.000 0.414 527 I N 3.874 124.544 120.570 0.166 0.000 2.339 527 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 527 I C -0.668 175.499 176.117 0.083 0.000 0.994 527 I CA -0.541 60.831 61.300 0.120 0.000 1.191 527 I CB 1.268 39.294 38.000 0.043 0.000 1.343 527 I HN 0.513 nan 8.210 nan 0.000 0.458 528 H N 5.981 125.063 119.070 0.019 0.000 2.552 528 H HA 0.451 5.007 4.556 -0.001 0.000 0.311 528 H C -0.848 174.521 175.328 0.068 0.000 1.071 528 H CA -0.546 55.538 56.048 0.060 0.000 1.307 528 H CB 1.012 30.849 29.762 0.125 0.000 1.416 528 H HN 0.257 nan 8.280 nan 0.000 0.464 529 L N 4.563 125.827 121.223 0.068 0.000 2.295 529 L HA 0.098 4.438 4.340 -0.001 0.000 0.288 529 L C 1.381 178.387 176.870 0.227 0.000 1.079 529 L CA 0.411 55.284 54.840 0.055 0.000 0.830 529 L CB -0.259 41.654 42.059 -0.243 0.000 1.200 529 L HN 0.861 nan 8.230 nan 0.000 0.438 530 H N 1.568 120.695 119.070 0.094 0.000 2.353 530 H HA -0.159 4.397 4.556 -0.001 0.000 0.300 530 H C 1.705 177.079 175.328 0.076 0.000 1.090 530 H CA 1.076 57.182 56.048 0.096 0.000 1.327 530 H CB 0.650 30.484 29.762 0.121 0.000 1.383 530 H HN 0.418 nan 8.280 nan 0.000 0.508 531 R N 1.562 122.204 120.500 0.236 0.000 2.073 531 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 531 R C 2.396 178.761 176.300 0.109 0.000 1.134 531 R CA 1.438 57.621 56.100 0.138 0.000 0.952 531 R CB -0.718 29.677 30.300 0.158 0.000 0.850 531 R HN 0.270 nan 8.270 nan 0.000 0.433 532 A N 0.247 123.162 122.820 0.158 0.000 1.972 532 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 532 A C 2.237 179.891 177.584 0.116 0.000 1.169 532 A CA 1.432 53.582 52.037 0.188 0.000 0.635 532 A CB -0.553 18.592 19.000 0.241 0.000 0.810 532 A HN 0.365 nan 8.150 nan 0.000 0.446 533 L N -1.140 120.132 121.223 0.081 0.000 2.156 533 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 533 L C 2.813 179.676 176.870 -0.012 0.000 1.095 533 L CA 1.203 56.066 54.840 0.039 0.000 0.770 533 L CB -0.467 41.611 42.059 0.030 0.000 0.914 533 L HN 0.476 nan 8.230 nan 0.000 0.439 534 Q N -0.166 119.605 119.800 -0.048 0.000 2.124 534 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 534 Q C 2.339 178.262 176.000 -0.128 0.000 0.977 534 Q CA 1.247 56.957 55.803 -0.156 0.000 0.850 534 Q CB -0.064 28.461 28.738 -0.354 0.000 0.901 534 Q HN 0.511 nan 8.270 nan 0.000 0.429 535 L N 0.034 121.227 121.223 -0.051 0.000 2.027 535 L HA -0.178 4.161 4.340 -0.001 0.000 0.206 535 L C 2.346 179.255 176.870 0.065 0.000 1.074 535 L CA 0.561 55.419 54.840 0.031 0.000 0.745 535 L CB -0.475 41.649 42.059 0.108 0.000 0.898 535 L HN 0.284 nan 8.230 nan 0.000 0.433 536 L N 0.447 121.702 121.223 0.053 0.000 2.127 536 L HA -0.244 4.096 4.340 -0.001 0.000 0.211 536 L C 1.904 178.756 176.870 -0.031 0.000 1.089 536 L CA 2.005 56.864 54.840 0.031 0.000 0.757 536 L CB -0.601 41.480 42.059 0.037 0.000 0.899 536 L HN 0.239 nan 8.230 nan 0.000 0.434 537 D N -0.998 119.355 120.400 -0.078 0.000 2.103 537 D HA -0.231 4.409 4.640 -0.001 0.000 0.199 537 D C 2.121 178.260 176.300 -0.268 0.000 0.978 537 D CA 1.260 55.134 54.000 -0.210 0.000 0.829 537 D CB -0.031 40.658 40.800 -0.186 0.000 0.981 537 D HN 0.520 nan 8.370 nan 0.000 0.464 538 E N -0.454 119.692 120.200 -0.089 0.000 2.058 538 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 538 E C 2.132 178.761 176.600 0.048 0.000 0.997 538 E CA 1.184 57.597 56.400 0.022 0.000 0.801 538 E CB 0.045 29.797 29.700 0.086 0.000 0.746 538 E HN 0.150 nan 8.360 nan 0.000 0.450 539 V N 1.324 121.265 119.914 0.044 0.000 2.255 539 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 539 V C 2.461 178.580 176.094 0.043 0.000 1.051 539 V CA 1.714 64.045 62.300 0.052 0.000 1.018 539 V CB -0.486 31.357 31.823 0.033 0.000 0.641 539 V HN 0.369 nan 8.190 nan 0.000 0.445 540 L N -0.713 120.512 121.223 0.004 0.000 2.187 540 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 540 L C 2.206 179.171 176.870 0.158 0.000 1.100 540 L CA 1.658 56.520 54.840 0.036 0.000 0.765 540 L CB -0.727 41.321 42.059 -0.018 0.000 0.904 540 L HN 0.507 nan 8.230 nan 0.000 0.437 541 H N -1.585 117.511 119.070 0.042 0.000 2.539 541 H HA 0.006 4.562 4.556 -0.001 0.000 0.267 541 H C 1.679 177.029 175.328 0.037 0.000 0.982 541 H CA 0.732 56.804 56.048 0.040 0.000 1.146 541 H CB 0.402 30.193 29.762 0.047 0.000 1.382 541 H HN 0.367 nan 8.280 nan 0.000 0.577 542 T N -2.077 112.568 114.554 0.152 0.000 3.105 542 T HA 0.216 4.566 4.350 -0.001 0.000 0.253 542 T C 0.553 175.293 174.700 0.068 0.000 1.047 542 T CA -0.225 61.932 62.100 0.096 0.000 0.944 542 T CB 0.167 69.084 68.868 0.082 0.000 1.016 542 T HN 0.045 nan 8.240 nan 0.000 0.544 543 M N 1.963 121.605 119.600 0.071 0.000 2.359 543 M HA 0.435 4.914 4.480 -0.001 0.000 0.322 543 M C -2.326 173.998 176.300 0.040 0.000 1.166 543 M CA -2.242 53.087 55.300 0.049 0.000 1.067 543 M CB 0.837 33.466 32.600 0.047 0.000 1.523 543 M HN -0.113 nan 8.290 nan 0.000 0.467 544 P HA 0.083 nan 4.420 nan 0.000 0.264 544 P C -0.758 176.553 177.300 0.019 0.000 1.193 544 P CA -0.140 62.973 63.100 0.021 0.000 0.763 544 P CB 0.154 31.864 31.700 0.016 0.000 0.810 545 I N 1.326 121.904 120.570 0.013 0.000 2.648 545 I HA 0.245 4.415 4.170 -0.001 0.000 0.284 545 I C 0.350 176.472 176.117 0.010 0.000 1.153 545 I CA -0.508 60.797 61.300 0.009 0.000 1.426 545 I CB 0.767 38.767 38.000 0.000 0.000 1.381 545 I HN 0.371 nan 8.210 nan 0.000 0.571 546 A N 5.798 128.625 122.820 0.011 0.000 2.898 546 A HA 0.008 4.327 4.320 -0.001 0.000 0.288 546 A C -0.072 177.516 177.584 0.007 0.000 1.771 546 A CA -0.035 52.008 52.037 0.010 0.000 1.383 546 A CB -0.992 18.016 19.000 0.012 0.000 1.028 546 A HN 0.802 nan 8.150 nan 0.000 0.595 547 D N 2.722 123.125 120.400 0.006 0.000 2.295 547 D HA 0.411 5.050 4.640 -0.001 0.000 0.248 547 D C -2.289 174.013 176.300 0.005 0.000 1.154 547 D CA -1.528 52.475 54.000 0.005 0.000 0.857 547 D CB 0.777 41.580 40.800 0.004 0.000 1.117 547 D HN 0.215 nan 8.370 nan 0.000 0.468 548 P HA -0.013 nan 4.420 nan 0.000 0.261 548 P C -0.975 176.327 177.300 0.004 0.000 1.173 548 P CA 0.310 63.413 63.100 0.004 0.000 0.760 548 P CB 0.288 31.991 31.700 0.004 0.000 0.783 549 Q N 5.189 124.992 119.800 0.004 0.000 2.310 549 Q HA 0.353 4.692 4.340 -0.001 0.000 0.270 549 Q C -2.626 173.376 176.000 0.003 0.000 1.025 549 Q CA -2.421 53.385 55.803 0.004 0.000 0.772 549 Q CB 1.864 30.604 28.738 0.004 0.000 1.253 549 Q HN 0.269 nan 8.270 nan 0.000 0.450 550 P HA 0.061 nan 4.420 nan 0.000 0.282 550 P C -0.312 176.990 177.300 0.003 0.000 1.274 550 P CA -0.311 62.791 63.100 0.003 0.000 0.770 550 P CB 0.724 32.425 31.700 0.002 0.000 0.867 551 L N 4.759 125.984 121.223 0.003 0.000 2.437 551 L HA 0.210 4.549 4.340 -0.001 0.000 0.243 551 L C 0.817 177.689 176.870 0.002 0.000 1.346 551 L CA 1.033 55.874 54.840 0.003 0.000 1.233 551 L CB -1.902 40.159 42.059 0.003 0.000 1.436 551 L HN 0.573 nan 8.230 nan 0.000 0.416 552 D N 0.000 120.401 120.400 0.002 0.000 6.856 552 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 552 D CA 0.000 54.001 54.000 0.002 0.000 0.868 552 D CB 0.000 40.801 40.800 0.002 0.000 0.688 552 D HN 0.000 nan 8.370 nan 0.000 0.683