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 1gxm_1_B DATA FIRST_RESID 318 DATA SEQUENCE GLVPRGSHMT GRMLTLDGNP AANWLNNART KWSASRADVV LSYQQNNGGW DATA SEQUENCE PKNLDYNSVG NGGGGNESGT IDNGATITEM VFLAEVYKSG GNTKYRDAVR DATA SEQUENCE KAANFLVNSQ YSTGALPQFY PLKGGYSDHA TFNDNGMAYA LTVLDFAANK DATA SEQUENCE RAPFDTDVFS DNDRTRFKTA VTKGTDYILK AQWKQNGVLT VWCAQHGALD DATA SEQUENCE YQPKKARAYE LESLSGSESV GVLAFLMTQP QTAEIEQAVR AGVAWFNSPR DATA SEQUENCE TYLEGYTYDS SLAATNPIVP RAGSKMWYRF YDLNTNRGFF SDRDGSKFYD DATA SEQUENCE ITQMSLERRT GYSWGGNYGT SIINFAQKVG YL 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 318 G HA2 0.000 nan 3.960 nan 0.000 0.244 318 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 318 G C 0.000 174.897 174.900 -0.005 0.000 0.946 318 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 319 L N 2.427 123.646 121.223 -0.007 0.000 2.307 319 L HA 0.619 4.959 4.340 -0.000 0.000 0.282 319 L C 0.650 177.511 176.870 -0.015 0.000 1.051 319 L CA -1.161 53.674 54.840 -0.009 0.000 0.804 319 L CB 1.564 43.619 42.059 -0.008 0.000 1.197 319 L HN -0.063 nan 8.230 nan 0.000 0.431 320 V N 4.805 124.708 119.914 -0.018 0.000 2.540 320 V HA 0.109 4.229 4.120 -0.000 0.000 0.297 320 V C -1.652 174.418 176.094 -0.039 0.000 1.024 320 V CA -1.066 61.215 62.300 -0.032 0.000 1.105 320 V CB 0.011 31.813 31.823 -0.035 0.000 0.938 320 V HN 0.713 nan 8.190 nan 0.000 0.482 321 P HA 0.145 nan 4.420 nan 0.000 0.269 321 P C -0.081 177.186 177.300 -0.054 0.000 1.209 321 P CA -0.488 62.585 63.100 -0.045 0.000 0.776 321 P CB 0.354 32.026 31.700 -0.046 0.000 0.876 322 R N 2.412 122.892 120.500 -0.034 0.000 2.570 322 R HA 0.180 4.520 4.340 -0.000 0.000 0.277 322 R C 0.574 176.856 176.300 -0.031 0.000 1.039 322 R CA 0.911 56.996 56.100 -0.025 0.000 1.065 322 R CB -0.889 29.406 30.300 -0.008 0.000 0.964 322 R HN 0.798 nan 8.270 nan 0.000 0.428 323 G N 3.496 112.279 108.800 -0.028 0.000 2.350 323 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.298 323 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.298 323 G C 0.716 175.562 174.900 -0.090 0.000 1.037 323 G CA 0.726 45.812 45.100 -0.024 0.000 1.074 323 G HN 0.896 nan 8.290 nan 0.000 0.511 324 S N -0.960 114.610 115.700 -0.217 0.000 2.507 324 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 324 S C 1.498 175.901 174.600 -0.328 0.000 0.988 324 S CA 1.307 59.330 58.200 -0.296 0.000 0.944 324 S CB -0.183 62.787 63.200 -0.383 0.000 0.762 324 S HN 0.681 nan 8.310 nan 0.000 0.526 325 H N 0.017 119.077 119.070 -0.016 0.000 2.586 325 H HA 0.426 4.982 4.556 -0.000 0.000 0.273 325 H C 0.344 175.661 175.328 -0.017 0.000 0.997 325 H CA -0.140 55.898 56.048 -0.016 0.000 1.177 325 H CB -0.077 29.670 29.762 -0.024 0.000 1.471 325 H HN 0.447 nan 8.280 nan 0.000 0.538 326 M N 1.142 120.775 119.600 0.055 0.000 2.242 326 M HA 0.142 4.622 4.480 -0.000 0.000 0.344 326 M C -0.086 176.231 176.300 0.028 0.000 1.140 326 M CA 0.568 55.889 55.300 0.036 0.000 1.160 326 M CB 0.925 33.541 32.600 0.027 0.000 1.491 326 M HN -0.141 nan 8.290 nan 0.000 0.459 327 T N 2.213 116.781 114.554 0.024 0.000 2.864 327 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 327 T C 0.537 175.246 174.700 0.015 0.000 1.011 327 T CA 0.134 62.245 62.100 0.017 0.000 0.975 327 T CB 1.326 70.204 68.868 0.016 0.000 0.962 327 T HN 1.046 nan 8.240 nan 0.000 0.448 328 G N 3.819 112.628 108.800 0.014 0.000 2.651 328 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.315 328 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.315 328 G C 0.584 175.498 174.900 0.023 0.000 1.258 328 G CA -0.049 45.061 45.100 0.016 0.000 1.002 328 G HN 0.589 nan 8.290 nan 0.000 0.551 329 R N 0.228 120.742 120.500 0.024 0.000 2.466 329 R HA 0.334 4.674 4.340 -0.000 0.000 0.279 329 R C 0.509 176.827 176.300 0.030 0.000 0.976 329 R CA 0.047 56.167 56.100 0.034 0.000 1.081 329 R CB 0.001 30.321 30.300 0.033 0.000 1.215 329 R HN 0.416 nan 8.270 nan 0.000 0.546 330 M N 1.274 120.885 119.600 0.019 0.000 2.205 330 M HA 0.357 4.837 4.480 -0.000 0.000 0.344 330 M C 0.094 176.398 176.300 0.007 0.000 1.085 330 M CA -0.813 54.492 55.300 0.008 0.000 1.001 330 M CB 1.406 34.007 32.600 0.001 0.000 1.626 330 M HN -0.135 nan 8.290 nan 0.000 0.442 331 L N 1.193 122.411 121.223 -0.009 0.000 2.436 331 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 331 L C 1.219 178.105 176.870 0.028 0.000 1.168 331 L CA -0.255 54.569 54.840 -0.026 0.000 0.815 331 L CB 0.650 42.645 42.059 -0.106 0.000 1.109 331 L HN 0.669 nan 8.230 nan 0.000 0.462 332 T N 1.183 115.768 114.554 0.051 0.000 2.946 332 T HA 0.090 4.440 4.350 -0.000 0.000 0.311 332 T C 1.052 175.840 174.700 0.147 0.000 1.063 332 T CA -0.048 62.099 62.100 0.080 0.000 1.139 332 T CB 0.268 69.174 68.868 0.063 0.000 0.994 332 T HN 0.436 nan 8.240 nan 0.000 0.547 333 L N 2.531 123.803 121.223 0.082 0.000 2.509 333 L HA 0.187 4.527 4.340 -0.000 0.000 0.222 333 L C 1.400 178.279 176.870 0.014 0.000 1.123 333 L CA 0.095 54.971 54.840 0.060 0.000 0.856 333 L CB -0.030 42.053 42.059 0.040 0.000 0.985 333 L HN 0.659 nan 8.230 nan 0.000 0.456 334 D N 0.979 121.404 120.400 0.042 0.000 2.363 334 D HA 0.128 4.768 4.640 -0.000 0.000 0.263 334 D C 1.081 177.404 176.300 0.038 0.000 1.258 334 D CA 1.228 55.232 54.000 0.007 0.000 0.907 334 D CB 0.964 41.757 40.800 -0.012 0.000 1.107 334 D HN 0.342 nan 8.370 nan 0.000 0.495 335 G N 3.917 112.654 108.800 -0.106 0.000 2.194 335 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 335 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 335 G C 0.542 174.959 174.900 -0.805 0.000 0.987 335 G CA -0.083 44.893 45.100 -0.206 0.000 0.635 335 G HN 0.639 nan 8.290 nan 0.000 0.520 336 N N 1.523 119.643 118.700 -0.966 0.000 2.452 336 N HA 0.260 5.000 4.740 -0.000 0.000 0.266 336 N C -0.813 174.357 175.510 -0.566 0.000 1.175 336 N CA -0.928 51.394 53.050 -1.214 0.000 0.945 336 N CB 1.483 39.605 38.487 -0.608 0.000 1.063 336 N HN 0.048 nan 8.380 nan 0.000 0.472 337 P HA -0.083 nan 4.420 nan 0.000 0.218 337 P C 0.743 177.955 177.300 -0.147 0.000 1.148 337 P CA 1.299 64.279 63.100 -0.200 0.000 0.822 337 P CB 0.206 31.843 31.700 -0.105 0.000 0.784 338 A N -0.041 122.679 122.820 -0.166 0.000 1.897 338 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 338 A C 2.319 179.752 177.584 -0.252 0.000 1.181 338 A CA 1.811 53.649 52.037 -0.332 0.000 0.620 338 A CB -1.551 17.382 19.000 -0.112 0.000 0.821 338 A HN 0.174 nan 8.150 nan 0.000 0.443 339 A N 0.457 123.193 122.820 -0.141 0.000 1.908 339 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 339 A C 1.918 179.404 177.584 -0.163 0.000 1.181 339 A CA 1.926 53.911 52.037 -0.087 0.000 0.627 339 A CB -0.663 18.399 19.000 0.104 0.000 0.818 339 A HN 0.529 nan 8.150 nan 0.000 0.445 340 N N -1.290 117.314 118.700 -0.161 0.000 2.120 340 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 340 N C 1.372 176.769 175.510 -0.188 0.000 1.024 340 N CA 1.560 54.516 53.050 -0.157 0.000 0.852 340 N CB -0.631 37.776 38.487 -0.134 0.000 1.003 340 N HN 0.814 nan 8.380 nan 0.000 0.424 341 W N 1.814 122.917 121.300 -0.328 0.000 2.335 341 W HA -0.078 4.582 4.660 -0.000 0.000 0.311 341 W C 2.133 178.450 176.519 -0.338 0.000 1.213 341 W CA 0.990 58.132 57.345 -0.338 0.000 1.274 341 W CB -0.670 28.473 29.460 -0.528 0.000 1.148 341 W HN 0.088 nan 8.180 nan 0.000 0.498 342 L N 1.283 122.088 121.223 -0.695 0.000 2.017 342 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 342 L C 2.266 178.704 176.870 -0.720 0.000 1.073 342 L CA 2.085 56.327 54.840 -0.996 0.000 0.745 342 L CB -0.867 40.763 42.059 -0.715 0.000 0.894 342 L HN -0.009 nan 8.230 nan 0.000 0.432 343 N N 0.241 118.666 118.700 -0.458 0.000 2.188 343 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 343 N C 1.526 176.830 175.510 -0.342 0.000 1.018 343 N CA 1.645 54.509 53.050 -0.310 0.000 0.858 343 N CB -0.525 37.858 38.487 -0.173 0.000 0.989 343 N HN 0.526 nan 8.380 nan 0.000 0.426 344 N N 0.678 119.136 118.700 -0.403 0.000 2.188 344 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 344 N C 1.704 176.928 175.510 -0.478 0.000 1.018 344 N CA 0.910 53.730 53.050 -0.384 0.000 0.858 344 N CB -0.009 38.265 38.487 -0.355 0.000 0.989 344 N HN 0.188 nan 8.380 nan 0.000 0.426 345 A N 1.390 123.792 122.820 -0.698 0.000 2.019 345 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 345 A C 2.001 179.352 177.584 -0.387 0.000 1.164 345 A CA 1.012 52.641 52.037 -0.680 0.000 0.644 345 A CB -0.325 18.076 19.000 -0.998 0.000 0.805 345 A HN 0.243 nan 8.150 nan 0.000 0.449 346 R N -0.421 119.877 120.500 -0.336 0.000 2.139 346 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 346 R C 0.999 177.277 176.300 -0.036 0.000 1.145 346 R CA 1.671 57.659 56.100 -0.186 0.000 0.976 346 R CB -0.399 29.769 30.300 -0.220 0.000 0.866 346 R HN 0.662 nan 8.270 nan 0.000 0.449 347 T N -2.883 111.610 114.554 -0.101 0.000 3.415 347 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 347 T C 0.726 175.320 174.700 -0.177 0.000 1.007 347 T CA -0.633 61.450 62.100 -0.028 0.000 0.958 347 T CB 0.760 69.588 68.868 -0.067 0.000 1.171 347 T HN -0.101 nan 8.240 nan 0.000 0.500 348 K N 0.964 121.120 120.400 -0.405 0.000 2.063 348 K HA 0.037 4.357 4.320 -0.000 0.000 0.208 348 K C 0.140 176.156 176.600 -0.974 0.000 1.048 348 K CA 1.105 56.858 56.287 -0.889 0.000 0.928 348 K CB 0.131 31.703 32.500 -1.547 0.000 0.713 348 K HN 0.560 nan 8.250 nan 0.000 0.442 349 W N -0.293 120.780 121.300 -0.379 0.000 2.820 349 W HA 0.357 5.017 4.660 0.000 0.000 0.350 349 W C 0.049 176.539 176.519 -0.048 0.000 1.116 349 W CA -1.395 55.773 57.345 -0.296 0.000 1.146 349 W CB 0.445 29.580 29.460 -0.541 0.000 1.433 349 W HN -0.197 nan 8.180 nan 0.000 0.561 350 S N 1.008 116.851 115.700 0.239 0.000 2.558 350 S HA 0.147 4.617 4.470 -0.000 0.000 0.291 350 S C 1.204 175.997 174.600 0.321 0.000 1.306 350 S CA 0.680 59.002 58.200 0.204 0.000 1.056 350 S CB 0.841 64.124 63.200 0.138 0.000 0.836 350 S HN 0.516 nan 8.310 nan 0.000 0.504 351 A N 4.008 126.966 122.820 0.229 0.000 2.024 351 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 351 A C 2.354 180.004 177.584 0.110 0.000 1.164 351 A CA 1.967 54.088 52.037 0.140 0.000 0.643 351 A CB -1.183 17.813 19.000 -0.007 0.000 0.806 351 A HN 1.345 nan 8.150 nan 0.000 0.451 352 S N -0.812 114.955 115.700 0.112 0.000 2.507 352 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 352 S C 1.543 176.200 174.600 0.094 0.000 0.988 352 S CA 0.586 58.838 58.200 0.086 0.000 0.944 352 S CB -0.266 62.977 63.200 0.071 0.000 0.762 352 S HN 0.495 nan 8.310 nan 0.000 0.526 353 R N 1.067 121.648 120.500 0.136 0.000 2.313 353 R HA 0.371 4.711 4.340 -0.000 0.000 0.199 353 R C 2.173 178.504 176.300 0.052 0.000 0.958 353 R CA 0.679 56.809 56.100 0.050 0.000 1.047 353 R CB -1.313 28.939 30.300 -0.079 0.000 0.955 353 R HN 0.592 nan 8.270 nan 0.000 0.481 354 A N 1.395 124.280 122.820 0.107 0.000 1.908 354 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 354 A C 1.549 179.164 177.584 0.052 0.000 1.181 354 A CA 1.706 53.714 52.037 -0.048 0.000 0.627 354 A CB -0.201 18.433 19.000 -0.611 0.000 0.818 354 A HN 0.118 nan 8.150 nan 0.000 0.445 355 D N -0.756 119.728 120.400 0.140 0.000 2.144 355 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 355 D C 2.001 178.371 176.300 0.117 0.000 0.978 355 D CA 1.321 55.434 54.000 0.189 0.000 0.833 355 D CB -0.521 40.370 40.800 0.150 0.000 0.961 355 D HN 0.198 nan 8.370 nan 0.000 0.470 356 V N 0.352 120.309 119.914 0.073 0.000 2.358 356 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 356 V C 2.352 178.511 176.094 0.109 0.000 1.047 356 V CA 1.230 63.598 62.300 0.113 0.000 1.035 356 V CB -0.189 31.716 31.823 0.135 0.000 0.658 356 V HN -0.002 nan 8.190 nan 0.000 0.452 357 V N 0.072 119.850 119.914 -0.226 0.000 2.255 357 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 357 V C 2.487 178.728 176.094 0.244 0.000 1.051 357 V CA 2.363 64.358 62.300 -0.508 0.000 1.018 357 V CB -0.792 30.607 31.823 -0.706 0.000 0.641 357 V HN 0.604 nan 8.190 nan 0.000 0.445 358 L N 1.261 122.635 121.223 0.253 0.000 2.127 358 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 358 L C 2.641 179.613 176.870 0.169 0.000 1.089 358 L CA 2.460 57.487 54.840 0.312 0.000 0.757 358 L CB -0.819 41.420 42.059 0.299 0.000 0.899 358 L HN 0.528 nan 8.230 nan 0.000 0.434 359 S N -2.141 113.638 115.700 0.131 0.000 2.469 359 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 359 S C 1.675 176.182 174.600 -0.155 0.000 0.998 359 S CA 1.024 59.202 58.200 -0.037 0.000 0.957 359 S CB -0.812 62.330 63.200 -0.098 0.000 0.764 359 S HN 0.587 nan 8.310 nan 0.000 0.514 360 Y N 1.237 121.597 120.300 0.100 0.000 2.458 360 Y HA 0.387 4.937 4.550 0.000 0.000 0.256 360 Y C 1.272 176.969 175.900 -0.339 0.000 1.159 360 Y CA -0.586 57.543 58.100 0.049 0.000 1.261 360 Y CB 0.003 38.663 38.460 0.333 0.000 1.119 360 Y HN 0.335 nan 8.280 nan 0.000 0.524 361 Q N 1.913 121.376 119.800 -0.561 0.000 2.300 361 Q HA -0.004 4.336 4.340 -0.000 0.000 0.280 361 Q C -0.153 175.502 176.000 -0.575 0.000 1.033 361 Q CA -0.186 54.907 55.803 -1.182 0.000 0.903 361 Q CB 0.611 28.663 28.738 -1.142 0.000 1.195 361 Q HN 0.224 nan 8.270 nan 0.000 0.386 362 Q N 2.296 121.788 119.800 -0.513 0.000 2.396 362 Q HA 0.069 4.409 4.340 -0.000 0.000 0.221 362 Q C 0.701 176.564 176.000 -0.228 0.000 1.025 362 Q CA -0.235 55.404 55.803 -0.275 0.000 0.946 362 Q CB 0.435 29.053 28.738 -0.200 0.000 1.224 362 Q HN 0.683 nan 8.270 nan 0.000 0.539 363 N N 1.411 120.033 118.700 -0.131 0.000 2.205 363 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 363 N C 1.065 176.545 175.510 -0.049 0.000 1.015 363 N CA 1.404 54.403 53.050 -0.085 0.000 0.862 363 N CB -0.267 38.190 38.487 -0.050 0.000 0.986 363 N HN 0.577 nan 8.380 nan 0.000 0.429 364 N N -0.339 118.346 118.700 -0.026 0.000 2.550 364 N HA 0.024 4.764 4.740 -0.000 0.000 0.186 364 N C 1.175 176.746 175.510 0.101 0.000 1.110 364 N CA 1.111 54.216 53.050 0.093 0.000 0.912 364 N CB -0.220 38.397 38.487 0.217 0.000 0.968 364 N HN 0.241 nan 8.380 nan 0.000 0.448 365 G N -2.188 106.549 108.800 -0.105 0.000 2.213 365 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 365 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 365 G C 0.336 175.014 174.900 -0.370 0.000 0.991 365 G CA -0.052 44.967 45.100 -0.135 0.000 0.629 365 G HN 0.800 nan 8.290 nan 0.000 0.517 366 G N -1.245 107.074 108.800 -0.802 0.000 2.502 366 G HA2 0.491 4.451 3.960 -0.000 0.000 0.305 366 G HA3 0.491 4.451 3.960 -0.000 0.000 0.305 366 G C -0.077 174.539 174.900 -0.473 0.000 1.190 366 G CA -0.596 43.914 45.100 -0.983 0.000 0.933 366 G HN 0.226 nan 8.290 nan 0.000 0.503 367 W N 0.069 121.209 121.300 -0.267 0.000 2.449 367 W HA 0.301 4.961 4.660 -0.000 0.000 0.331 367 W C -1.512 174.968 176.519 -0.065 0.000 1.119 367 W CA -1.676 55.626 57.345 -0.071 0.000 1.240 367 W CB 2.417 31.895 29.460 0.030 0.000 1.251 367 W HN 0.376 nan 8.180 nan 0.000 0.576 368 P HA -0.024 nan 4.420 nan 0.000 0.239 368 P C -0.395 177.006 177.300 0.168 0.000 1.188 368 P CA 1.231 64.420 63.100 0.149 0.000 0.794 368 P CB 0.927 32.715 31.700 0.147 0.000 0.937 369 K N -1.836 118.649 120.400 0.143 0.000 2.735 369 K HA 0.229 4.549 4.320 -0.000 0.000 0.295 369 K C -0.994 175.631 176.600 0.041 0.000 1.052 369 K CA -0.935 55.408 56.287 0.093 0.000 0.853 369 K CB -0.010 32.546 32.500 0.093 0.000 1.535 369 K HN -0.345 nan 8.250 nan 0.000 0.383 370 N N 1.455 120.160 118.700 0.008 0.000 2.497 370 N HA 0.189 4.929 4.740 -0.000 0.000 0.268 370 N C -1.211 174.207 175.510 -0.154 0.000 1.171 370 N CA 0.123 53.150 53.050 -0.038 0.000 0.948 370 N CB 0.227 38.709 38.487 -0.008 0.000 1.069 370 N HN 0.526 nan 8.380 nan 0.000 0.460 371 L N 2.064 123.090 121.223 -0.327 0.000 2.408 371 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 371 L C -0.394 176.024 176.870 -0.753 0.000 0.986 371 L CA -0.982 53.459 54.840 -0.665 0.000 0.820 371 L CB 1.942 43.311 42.059 -1.150 0.000 1.303 371 L HN 0.453 nan 8.230 nan 0.000 0.411 372 D N 1.370 121.468 120.400 -0.505 0.000 2.441 372 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 372 D C 0.383 176.450 176.300 -0.388 0.000 1.156 372 D CA -0.046 53.781 54.000 -0.289 0.000 0.896 372 D CB 0.543 41.276 40.800 -0.112 0.000 1.028 372 D HN 0.287 nan 8.370 nan 0.000 0.509 373 Y N 1.877 121.994 120.300 -0.303 0.000 2.574 373 Y HA -0.023 4.527 4.550 -0.000 0.000 0.294 373 Y C 1.762 177.507 175.900 -0.259 0.000 1.142 373 Y CA 0.315 58.137 58.100 -0.464 0.000 1.314 373 Y CB -0.174 37.657 38.460 -1.048 0.000 0.991 373 Y HN 0.404 nan 8.280 nan 0.000 0.555 374 N N -0.951 117.752 118.700 0.004 0.000 2.515 374 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 374 N C 1.257 176.783 175.510 0.027 0.000 1.109 374 N CA 1.195 54.279 53.050 0.056 0.000 0.903 374 N CB 0.079 38.635 38.487 0.115 0.000 0.969 374 N HN 0.415 nan 8.380 nan 0.000 0.450 375 S N -1.687 114.009 115.700 -0.006 0.000 2.653 375 S HA 0.107 4.577 4.470 -0.000 0.000 0.259 375 S C 0.682 175.279 174.600 -0.005 0.000 1.076 375 S CA -0.478 57.720 58.200 -0.003 0.000 1.051 375 S CB -0.257 62.938 63.200 -0.007 0.000 0.994 375 S HN 0.002 nan 8.310 nan 0.000 0.552 376 V N 1.586 121.481 119.914 -0.033 0.000 2.924 376 V HA 0.773 4.893 4.120 -0.000 0.000 0.305 376 V C 0.962 177.114 176.094 0.097 0.000 1.073 376 V CA -0.199 62.102 62.300 0.002 0.000 1.098 376 V CB -0.048 31.715 31.823 -0.100 0.000 1.000 376 V HN 0.348 nan 8.190 nan 0.000 0.484 377 G N 2.098 110.975 108.800 0.128 0.000 2.653 377 G HA2 0.200 4.160 3.960 -0.000 0.000 0.265 377 G HA3 0.200 4.160 3.960 -0.000 0.000 0.265 377 G C 0.018 175.040 174.900 0.203 0.000 1.237 377 G CA -0.873 44.307 45.100 0.132 0.000 0.946 377 G HN 0.908 nan 8.290 nan 0.000 0.522 378 N N -0.325 118.434 118.700 0.098 0.000 2.479 378 N HA 0.249 4.989 4.740 -0.000 0.000 0.257 378 N C 0.588 175.987 175.510 -0.185 0.000 1.232 378 N CA 0.265 53.327 53.050 0.019 0.000 0.920 378 N CB 1.175 39.651 38.487 -0.019 0.000 1.105 378 N HN 0.591 nan 8.380 nan 0.000 0.444 379 G N -1.121 107.320 108.800 -0.599 0.000 2.502 379 G HA2 0.491 4.451 3.960 -0.000 0.000 0.305 379 G HA3 0.491 4.451 3.960 -0.000 0.000 0.305 379 G C 0.372 174.982 174.900 -0.483 0.000 1.190 379 G CA -0.634 43.791 45.100 -1.125 0.000 0.933 379 G HN 0.522 nan 8.290 nan 0.000 0.503 380 G N -1.275 107.299 108.800 -0.377 0.000 4.250 380 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 380 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 380 G C 0.851 175.653 174.900 -0.163 0.000 1.081 380 G CA 0.761 45.740 45.100 -0.202 0.000 0.854 380 G HN 1.789 nan 8.290 nan 0.000 0.524 381 G N -0.030 108.652 108.800 -0.197 0.000 2.556 381 G HA2 0.383 4.343 3.960 -0.000 0.000 0.283 381 G HA3 0.383 4.343 3.960 -0.000 0.000 0.283 381 G C 0.663 175.500 174.900 -0.104 0.000 1.177 381 G CA 0.639 45.648 45.100 -0.152 0.000 0.978 381 G HN 2.296 nan 8.290 nan 0.000 0.554 382 G N -2.075 106.672 108.800 -0.088 0.000 2.351 382 G HA2 0.416 4.376 3.960 -0.000 0.000 0.353 382 G HA3 0.416 4.376 3.960 -0.000 0.000 0.353 382 G C -0.392 174.475 174.900 -0.056 0.000 1.358 382 G CA 0.631 45.697 45.100 -0.056 0.000 0.995 382 G HN 1.341 nan 8.290 nan 0.000 0.611 383 N N 0.288 118.967 118.700 -0.035 0.000 2.282 383 N HA 0.159 4.899 4.740 -0.000 0.000 0.240 383 N C 0.010 175.511 175.510 -0.016 0.000 1.182 383 N CA -0.053 52.979 53.050 -0.030 0.000 0.874 383 N CB 0.652 39.122 38.487 -0.027 0.000 1.126 383 N HN 0.535 nan 8.380 nan 0.000 0.516 384 E N 0.425 120.622 120.200 -0.004 0.000 2.342 384 E HA 0.214 4.564 4.350 -0.000 0.000 0.257 384 E C 0.104 176.734 176.600 0.049 0.000 1.150 384 E CA -0.124 56.290 56.400 0.023 0.000 0.926 384 E CB 0.928 30.656 29.700 0.047 0.000 1.074 384 E HN -0.062 nan 8.360 nan 0.000 0.449 385 S N 0.088 115.846 115.700 0.097 0.000 2.558 385 S HA 0.205 4.675 4.470 -0.000 0.000 0.288 385 S C 0.458 175.187 174.600 0.214 0.000 1.318 385 S CA -0.076 58.238 58.200 0.190 0.000 1.056 385 S CB 0.548 63.914 63.200 0.276 0.000 0.853 385 S HN 0.537 nan 8.310 nan 0.000 0.505 386 G N 0.865 109.778 108.800 0.187 0.000 2.572 386 G HA2 0.507 4.467 3.960 -0.000 0.000 0.261 386 G HA3 0.507 4.467 3.960 -0.000 0.000 0.261 386 G C -0.315 174.662 174.900 0.128 0.000 1.197 386 G CA -0.302 44.751 45.100 -0.077 0.000 0.870 386 G HN 0.648 nan 8.290 nan 0.000 0.548 387 T N -1.027 113.482 114.554 -0.075 0.000 2.894 387 T HA 0.401 4.751 4.350 -0.000 0.000 0.309 387 T C 0.615 175.252 174.700 -0.104 0.000 1.208 387 T CA -0.548 61.358 62.100 -0.323 0.000 1.016 387 T CB 1.213 69.456 68.868 -1.041 0.000 1.192 387 T HN 0.775 nan 8.240 nan 0.000 0.491 388 I N 0.106 120.599 120.570 -0.128 0.000 3.914 388 I HA 0.490 4.660 4.170 -0.000 0.000 0.333 388 I C 0.216 176.263 176.117 -0.117 0.000 1.449 388 I CA -0.484 60.778 61.300 -0.063 0.000 1.135 388 I CB 0.010 37.990 38.000 -0.033 0.000 1.073 388 I HN 0.374 nan 8.210 nan 0.000 0.401 389 D N 2.633 122.918 120.400 -0.191 0.000 2.455 389 D HA -0.048 4.592 4.640 -0.000 0.000 0.241 389 D C 0.832 177.102 176.300 -0.049 0.000 1.138 389 D CA 0.648 54.585 54.000 -0.105 0.000 0.877 389 D CB 0.410 41.147 40.800 -0.104 0.000 1.187 389 D HN 0.331 nan 8.370 nan 0.000 0.451 390 N N 2.896 121.576 118.700 -0.033 0.000 2.714 390 N HA -0.225 4.515 4.740 -0.000 0.000 0.252 390 N C 0.843 176.355 175.510 0.004 0.000 1.014 390 N CA 1.799 54.840 53.050 -0.015 0.000 0.735 390 N CB -1.221 37.274 38.487 0.014 0.000 0.924 390 N HN 0.847 nan 8.380 nan 0.000 0.540 391 G N -2.457 106.336 108.800 -0.012 0.000 2.179 391 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.260 391 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.260 391 G C 0.428 175.386 174.900 0.097 0.000 0.977 391 G CA 0.891 46.030 45.100 0.064 0.000 0.641 391 G HN 1.443 nan 8.290 nan 0.000 0.533 392 A N -0.720 122.131 122.820 0.051 0.000 2.483 392 A HA 0.636 4.956 4.320 -0.000 0.000 0.238 392 A C 1.744 179.382 177.584 0.089 0.000 1.070 392 A CA 1.830 53.908 52.037 0.068 0.000 0.770 392 A CB -0.028 19.008 19.000 0.059 0.000 1.008 392 A HN 1.677 nan 8.150 nan 0.000 0.497 393 T N 0.465 115.075 114.554 0.093 0.000 12.892 393 T HA -0.374 3.976 4.350 -0.000 0.000 0.418 393 T C 1.438 176.203 174.700 0.108 0.000 1.450 393 T CA 2.755 64.963 62.100 0.179 0.000 2.382 393 T CB -2.406 66.620 68.868 0.262 0.000 2.816 393 T HN 1.456 nan 8.240 nan 0.000 0.702 394 I N 0.499 121.169 120.570 0.168 0.000 2.286 394 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 394 I C 2.298 178.622 176.117 0.344 0.000 1.115 394 I CA 2.213 63.673 61.300 0.267 0.000 1.392 394 I CB -0.960 37.183 38.000 0.239 0.000 1.065 394 I HN 0.358 nan 8.210 nan 0.000 0.418 395 T N 0.814 115.546 114.554 0.297 0.000 2.770 395 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 395 T C 1.723 176.478 174.700 0.091 0.000 1.039 395 T CA 1.736 63.968 62.100 0.221 0.000 1.142 395 T CB -0.218 68.795 68.868 0.242 0.000 0.868 395 T HN 0.385 nan 8.240 nan 0.000 0.435 396 E N 1.739 121.876 120.200 -0.105 0.000 2.085 396 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 396 E C 2.242 178.720 176.600 -0.202 0.000 0.994 396 E CA 1.193 57.364 56.400 -0.382 0.000 0.801 396 E CB -0.470 28.258 29.700 -1.620 0.000 0.743 396 E HN 0.680 nan 8.360 nan 0.000 0.453 397 M N -0.837 118.692 119.600 -0.119 0.000 2.254 397 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 397 M C 1.858 178.280 176.300 0.203 0.000 1.066 397 M CA 1.275 56.658 55.300 0.139 0.000 1.123 397 M CB -0.187 32.577 32.600 0.274 0.000 1.388 397 M HN -0.044 nan 8.290 nan 0.000 0.425 398 V N 0.855 120.864 119.914 0.159 0.000 2.358 398 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 398 V C 2.404 178.470 176.094 -0.046 0.000 1.047 398 V CA 1.944 64.268 62.300 0.039 0.000 1.035 398 V CB -1.051 30.710 31.823 -0.104 0.000 0.658 398 V HN 0.553 nan 8.190 nan 0.000 0.452 399 F N 0.758 120.635 119.950 -0.121 0.000 2.069 399 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 399 F C 2.043 177.789 175.800 -0.090 0.000 1.113 399 F CA 1.807 59.751 58.000 -0.094 0.000 1.214 399 F CB -0.397 38.645 39.000 0.070 0.000 0.978 399 F HN 0.021 nan 8.300 nan 0.000 0.474 400 L N -0.103 121.000 121.223 -0.200 0.000 2.141 400 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 400 L C 2.768 179.548 176.870 -0.150 0.000 1.094 400 L CA 0.962 55.621 54.840 -0.301 0.000 0.763 400 L CB -1.199 40.856 42.059 -0.005 0.000 0.908 400 L HN 0.304 nan 8.230 nan 0.000 0.437 401 A N 0.135 122.921 122.820 -0.057 0.000 1.933 401 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 401 A C 2.197 179.701 177.584 -0.133 0.000 1.175 401 A CA 1.898 53.916 52.037 -0.033 0.000 0.628 401 A CB -0.383 18.549 19.000 -0.115 0.000 0.814 401 A HN 0.387 nan 8.150 nan 0.000 0.444 402 E N -0.071 119.980 120.200 -0.249 0.000 2.072 402 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 402 E C 1.763 178.206 176.600 -0.262 0.000 0.985 402 E CA 1.502 57.750 56.400 -0.254 0.000 0.801 402 E CB -0.355 29.195 29.700 -0.250 0.000 0.750 402 E HN 0.242 nan 8.360 nan 0.000 0.452 403 V N 0.544 120.221 119.914 -0.394 0.000 2.407 403 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 403 V C 2.118 178.128 176.094 -0.140 0.000 1.055 403 V CA 1.955 64.019 62.300 -0.394 0.000 1.049 403 V CB -0.791 30.579 31.823 -0.755 0.000 0.662 403 V HN 0.399 nan 8.190 nan 0.000 0.455 404 Y N 1.500 121.716 120.300 -0.140 0.000 2.145 404 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 404 Y C 2.605 178.479 175.900 -0.044 0.000 1.145 404 Y CA 2.159 60.257 58.100 -0.004 0.000 1.148 404 Y CB -0.394 38.078 38.460 0.019 0.000 0.981 404 Y HN 0.185 nan 8.280 nan 0.000 0.507 405 K N -0.630 119.610 120.400 -0.266 0.000 2.063 405 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 405 K C 2.122 178.560 176.600 -0.270 0.000 1.048 405 K CA 1.899 57.997 56.287 -0.315 0.000 0.928 405 K CB -0.233 32.156 32.500 -0.185 0.000 0.713 405 K HN 0.312 nan 8.250 nan 0.000 0.442 406 S N -1.054 114.525 115.700 -0.202 0.000 2.425 406 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 406 S C 1.588 176.111 174.600 -0.127 0.000 1.024 406 S CA 0.897 59.007 58.200 -0.149 0.000 0.951 406 S CB 0.640 63.764 63.200 -0.128 0.000 0.796 406 S HN 0.600 nan 8.310 nan 0.000 0.498 407 G N -0.568 108.162 108.800 -0.117 0.000 2.833 407 G HA2 0.432 4.392 3.960 -0.000 0.000 0.214 407 G HA3 0.432 4.392 3.960 -0.000 0.000 0.214 407 G C 0.901 175.778 174.900 -0.038 0.000 1.075 407 G CA 0.322 45.393 45.100 -0.049 0.000 0.799 407 G HN 0.711 nan 8.290 nan 0.000 0.541 408 G N 0.305 109.029 108.800 -0.128 0.000 2.155 408 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 408 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 408 G C 0.267 175.275 174.900 0.180 0.000 0.983 408 G CA 0.273 45.300 45.100 -0.120 0.000 0.676 408 G HN 0.606 nan 8.290 nan 0.000 0.528 409 N N 1.231 120.088 118.700 0.262 0.000 2.401 409 N HA 0.285 5.025 4.740 -0.000 0.000 0.255 409 N C 1.849 177.446 175.510 0.144 0.000 1.110 409 N CA 0.719 53.856 53.050 0.146 0.000 0.949 409 N CB 0.816 39.303 38.487 -0.000 0.000 1.110 409 N HN 0.392 nan 8.380 nan 0.000 0.490 410 T N 1.008 115.592 114.554 0.050 0.000 3.051 410 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 410 T C 1.555 176.120 174.700 -0.226 0.000 1.127 410 T CA 1.045 63.068 62.100 -0.129 0.000 1.107 410 T CB -0.102 68.716 68.868 -0.083 0.000 0.898 410 T HN 0.689 nan 8.240 nan 0.000 0.517 411 K N 0.110 120.340 120.400 -0.283 0.000 2.148 411 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 411 K C 1.546 177.994 176.600 -0.253 0.000 1.050 411 K CA 1.133 57.237 56.287 -0.304 0.000 0.942 411 K CB -0.565 31.709 32.500 -0.376 0.000 0.724 411 K HN 0.358 nan 8.250 nan 0.000 0.446 412 Y N 1.572 121.842 120.300 -0.049 0.000 2.263 412 Y HA 0.036 4.586 4.550 0.000 0.000 0.292 412 Y C 2.679 178.492 175.900 -0.144 0.000 1.130 412 Y CA 0.648 58.726 58.100 -0.038 0.000 1.179 412 Y CB -0.613 37.856 38.460 0.015 0.000 0.998 412 Y HN 0.063 nan 8.280 nan 0.000 0.532 413 R N 0.680 120.994 120.500 -0.311 0.000 2.083 413 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 413 R C 1.335 177.473 176.300 -0.270 0.000 1.137 413 R CA 2.186 57.914 56.100 -0.619 0.000 0.951 413 R CB -0.269 29.270 30.300 -1.268 0.000 0.851 413 R HN 0.249 nan 8.270 nan 0.000 0.434 414 D N 0.159 120.447 120.400 -0.187 0.000 2.144 414 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 414 D C 1.731 178.032 176.300 0.002 0.000 0.978 414 D CA 1.390 55.339 54.000 -0.084 0.000 0.833 414 D CB -0.260 40.490 40.800 -0.082 0.000 0.961 414 D HN 0.395 nan 8.370 nan 0.000 0.470 415 A N 0.575 123.419 122.820 0.041 0.000 1.902 415 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 415 A C 2.489 180.198 177.584 0.209 0.000 1.181 415 A CA 1.230 53.344 52.037 0.128 0.000 0.623 415 A CB -0.745 18.392 19.000 0.229 0.000 0.818 415 A HN 0.148 nan 8.150 nan 0.000 0.443 416 V N 0.020 120.046 119.914 0.187 0.000 2.343 416 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 416 V C 2.626 178.880 176.094 0.267 0.000 1.051 416 V CA 2.264 64.708 62.300 0.240 0.000 1.036 416 V CB -0.859 31.066 31.823 0.171 0.000 0.654 416 V HN 0.536 nan 8.190 nan 0.000 0.451 417 R N 0.143 120.744 120.500 0.170 0.000 2.083 417 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 417 R C 2.420 178.890 176.300 0.282 0.000 1.137 417 R CA 1.587 57.866 56.100 0.297 0.000 0.951 417 R CB -0.369 30.030 30.300 0.165 0.000 0.851 417 R HN 0.490 nan 8.270 nan 0.000 0.434 418 K N 0.190 120.703 120.400 0.189 0.000 2.097 418 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 418 K C 2.168 178.904 176.600 0.226 0.000 1.049 418 K CA 1.311 57.698 56.287 0.165 0.000 0.933 418 K CB -0.111 32.436 32.500 0.078 0.000 0.717 418 K HN 0.168 nan 8.250 nan 0.000 0.442 419 A N 1.497 124.478 122.820 0.269 0.000 1.898 419 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 419 A C 2.368 180.140 177.584 0.313 0.000 1.181 419 A CA 1.696 53.939 52.037 0.342 0.000 0.620 419 A CB -0.572 18.707 19.000 0.465 0.000 0.819 419 A HN 0.317 nan 8.150 nan 0.000 0.442 420 A N 0.207 123.172 122.820 0.241 0.000 1.902 420 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 420 A C 1.920 179.562 177.584 0.096 0.000 1.181 420 A CA 1.906 53.959 52.037 0.027 0.000 0.623 420 A CB -0.648 18.284 19.000 -0.114 0.000 0.818 420 A HN 0.513 nan 8.150 nan 0.000 0.443 421 N N -0.923 117.909 118.700 0.221 0.000 2.166 421 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 421 N C 1.338 176.927 175.510 0.131 0.000 1.019 421 N CA 1.448 54.609 53.050 0.185 0.000 0.856 421 N CB -0.592 38.009 38.487 0.190 0.000 0.993 421 N HN 0.544 nan 8.380 nan 0.000 0.426 422 F N 1.422 121.408 119.950 0.059 0.000 2.095 422 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 422 F C 1.902 177.675 175.800 -0.046 0.000 1.104 422 F CA 1.274 59.300 58.000 0.042 0.000 1.232 422 F CB -0.417 38.635 39.000 0.087 0.000 0.987 422 F HN -0.026 nan 8.300 nan 0.000 0.475 423 L N -0.483 120.691 121.223 -0.082 0.000 2.017 423 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 423 L C 2.420 179.091 176.870 -0.333 0.000 1.073 423 L CA 1.302 55.991 54.840 -0.252 0.000 0.745 423 L CB -1.004 41.003 42.059 -0.087 0.000 0.894 423 L HN 0.057 nan 8.230 nan 0.000 0.432 424 V N 0.134 119.932 119.914 -0.193 0.000 2.343 424 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 424 V C 2.021 177.958 176.094 -0.261 0.000 1.051 424 V CA 2.186 64.394 62.300 -0.153 0.000 1.036 424 V CB -0.840 30.985 31.823 0.003 0.000 0.654 424 V HN 0.509 nan 8.190 nan 0.000 0.451 425 N N 0.702 119.226 118.700 -0.293 0.000 2.205 425 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 425 N C 1.890 176.895 175.510 -0.841 0.000 1.015 425 N CA 1.459 54.286 53.050 -0.371 0.000 0.862 425 N CB -0.179 38.191 38.487 -0.196 0.000 0.986 425 N HN 0.609 nan 8.380 nan 0.000 0.429 426 S N 0.002 114.998 115.700 -1.173 0.000 2.515 426 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 426 S C 0.816 174.866 174.600 -0.916 0.000 0.987 426 S CA 0.143 57.350 58.200 -1.655 0.000 0.936 426 S CB -0.001 62.429 63.200 -1.282 0.000 0.766 426 S HN 0.282 nan 8.310 nan 0.000 0.528 427 Q N 0.441 119.895 119.800 -0.576 0.000 2.304 427 Q HA 0.266 4.606 4.340 -0.000 0.000 0.260 427 Q C -1.096 174.752 176.000 -0.254 0.000 0.965 427 Q CA -0.635 54.971 55.803 -0.328 0.000 0.898 427 Q CB 0.379 28.992 28.738 -0.208 0.000 1.196 427 Q HN 0.521 nan 8.270 nan 0.000 0.402 428 Y N 0.793 120.979 120.300 -0.191 0.000 2.330 428 Y HA -0.106 4.444 4.550 0.000 0.000 0.341 428 Y C 1.876 177.734 175.900 -0.069 0.000 1.278 428 Y CA 0.741 58.772 58.100 -0.115 0.000 1.453 428 Y CB 0.751 39.144 38.460 -0.113 0.000 1.342 428 Y HN 0.865 nan 8.280 nan 0.000 0.590 429 S N -1.521 114.276 115.700 0.160 0.000 2.419 429 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 429 S C 1.595 176.271 174.600 0.127 0.000 1.019 429 S CA 1.546 59.810 58.200 0.107 0.000 0.982 429 S CB -1.112 62.148 63.200 0.099 0.000 0.789 429 S HN 0.875 nan 8.310 nan 0.000 0.490 430 T N -2.975 111.670 114.554 0.151 0.000 3.088 430 T HA 0.474 4.824 4.350 -0.000 0.000 0.259 430 T C 1.691 176.550 174.700 0.264 0.000 1.122 430 T CA 0.825 63.053 62.100 0.213 0.000 1.095 430 T CB -0.288 68.678 68.868 0.164 0.000 0.930 430 T HN 1.174 nan 8.240 nan 0.000 0.508 431 G N 1.161 110.044 108.800 0.138 0.000 2.232 431 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.226 431 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.226 431 G C 0.390 175.216 174.900 -0.124 0.000 0.996 431 G CA -0.168 44.977 45.100 0.076 0.000 0.626 431 G HN 1.158 nan 8.290 nan 0.000 0.509 432 A N 0.558 123.169 122.820 -0.349 0.000 2.531 432 A HA 0.578 4.898 4.320 -0.000 0.000 0.236 432 A C 0.439 177.882 177.584 -0.236 0.000 1.062 432 A CA 0.557 52.177 52.037 -0.696 0.000 0.760 432 A CB 0.153 18.637 19.000 -0.860 0.000 0.995 432 A HN 0.970 nan 8.150 nan 0.000 0.501 433 L N 4.693 125.724 121.223 -0.320 0.000 2.313 433 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 433 L C -2.047 174.734 176.870 -0.147 0.000 1.013 433 L CA -2.033 52.677 54.840 -0.217 0.000 0.816 433 L CB 2.061 43.967 42.059 -0.255 0.000 1.236 433 L HN 0.551 nan 8.230 nan 0.000 0.419 434 P HA 0.075 nan 4.420 nan 0.000 0.276 434 P C -0.210 177.103 177.300 0.022 0.000 1.252 434 P CA -0.477 62.662 63.100 0.065 0.000 0.802 434 P CB 1.350 33.135 31.700 0.142 0.000 1.035 435 Q N 0.145 119.993 119.800 0.081 0.000 2.079 435 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 435 Q C -0.340 175.635 176.000 -0.041 0.000 0.974 435 Q CA 1.422 57.256 55.803 0.052 0.000 0.840 435 Q CB -0.041 28.819 28.738 0.203 0.000 0.898 435 Q HN 0.421 nan 8.270 nan 0.000 0.430 436 F N -0.929 119.077 119.950 0.092 0.000 2.551 436 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 436 F C -0.993 174.920 175.800 0.189 0.000 1.089 436 F CA -0.900 57.185 58.000 0.141 0.000 0.915 436 F CB 1.831 40.862 39.000 0.052 0.000 1.186 436 F HN -0.069 nan 8.300 nan 0.000 0.456 437 Y N 3.428 123.903 120.300 0.292 0.000 2.482 437 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 437 Y C -2.879 173.176 175.900 0.259 0.000 1.091 437 Y CA -2.659 55.521 58.100 0.133 0.000 1.027 437 Y CB 2.229 40.601 38.460 -0.147 0.000 1.306 437 Y HN 0.311 nan 8.280 nan 0.000 0.446 438 P HA 0.039 nan 4.420 nan 0.000 0.267 438 P C -0.540 176.553 177.300 -0.344 0.000 1.201 438 P CA 0.309 62.846 63.100 -0.938 0.000 0.775 438 P CB 0.592 31.957 31.700 -0.558 0.000 0.854 439 L N 2.799 123.845 121.223 -0.295 0.000 2.540 439 L HA -0.030 4.310 4.340 -0.000 0.000 0.276 439 L C 1.518 178.331 176.870 -0.095 0.000 1.212 439 L CA 0.711 55.505 54.840 -0.077 0.000 0.893 439 L CB -0.067 41.970 42.059 -0.037 0.000 1.138 439 L HN 0.452 nan 8.230 nan 0.000 0.491 440 K N 1.979 122.326 120.400 -0.087 0.000 2.354 440 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 440 K C 0.686 177.191 176.600 -0.158 0.000 1.038 440 K CA 0.312 56.509 56.287 -0.151 0.000 1.052 440 K CB 0.628 32.975 32.500 -0.255 0.000 0.861 440 K HN 0.888 nan 8.250 nan 0.000 0.535 441 G N 0.509 109.228 108.800 -0.135 0.000 2.699 441 G HA2 0.157 4.117 3.960 -0.000 0.000 0.686 441 G HA3 0.157 4.117 3.960 -0.000 0.000 0.686 441 G C 0.189 174.963 174.900 -0.210 0.000 1.301 441 G CA -0.617 44.401 45.100 -0.136 0.000 0.816 441 G HN 0.533 nan 8.290 nan 0.000 0.595 442 G N -0.384 108.303 108.800 -0.189 0.000 2.598 442 G HA2 0.121 4.081 3.960 -0.000 0.000 0.244 442 G HA3 0.121 4.081 3.960 -0.000 0.000 0.244 442 G C 0.861 175.551 174.900 -0.349 0.000 1.302 442 G CA 1.556 46.523 45.100 -0.221 0.000 0.903 442 G HN 2.524 nan 8.290 nan 0.000 0.575 443 Y N -0.063 120.107 120.300 -0.216 0.000 2.421 443 Y HA 0.175 4.725 4.550 0.000 0.000 0.292 443 Y C 2.885 178.672 175.900 -0.188 0.000 1.136 443 Y CA 1.690 59.622 58.100 -0.280 0.000 1.255 443 Y CB -0.949 37.520 38.460 0.014 0.000 0.991 443 Y HN 1.077 nan 8.280 nan 0.000 0.552 444 S N -0.219 115.194 115.700 -0.478 0.000 2.442 444 S HA -0.200 4.270 4.470 -0.000 0.000 0.236 444 S C 1.179 175.783 174.600 0.006 0.000 1.007 444 S CA 1.386 59.508 58.200 -0.129 0.000 0.965 444 S CB -0.554 62.538 63.200 -0.180 0.000 0.773 444 S HN 0.514 nan 8.310 nan 0.000 0.504 445 D N 0.756 121.090 120.400 -0.110 0.000 2.323 445 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 445 D C 0.416 176.777 176.300 0.102 0.000 0.973 445 D CA 0.451 54.467 54.000 0.027 0.000 0.874 445 D CB -0.276 40.519 40.800 -0.007 0.000 0.930 445 D HN 0.510 nan 8.370 nan 0.000 0.521 446 H N 0.492 119.615 119.070 0.087 0.000 2.757 446 H HA 0.345 4.901 4.556 0.000 0.000 0.370 446 H C 0.497 175.787 175.328 -0.063 0.000 1.172 446 H CA -0.708 55.345 56.048 0.009 0.000 1.426 446 H CB 0.232 30.030 29.762 0.060 0.000 1.438 446 H HN -0.088 nan 8.280 nan 0.000 0.612 447 A N 2.153 124.939 122.820 -0.057 0.000 2.537 447 A HA 0.148 4.468 4.320 -0.000 0.000 0.260 447 A C 0.173 177.554 177.584 -0.338 0.000 1.082 447 A CA 0.232 52.061 52.037 -0.348 0.000 0.765 447 A CB -0.419 18.229 19.000 -0.586 0.000 1.019 447 A HN 0.617 nan 8.150 nan 0.000 0.507 448 T N 4.255 118.573 114.554 -0.393 0.000 2.893 448 T HA 0.402 4.752 4.350 -0.000 0.000 0.324 448 T C 0.126 174.617 174.700 -0.348 0.000 1.082 448 T CA -0.042 61.918 62.100 -0.233 0.000 0.983 448 T CB -0.034 68.800 68.868 -0.056 0.000 1.005 448 T HN 0.437 nan 8.240 nan 0.000 0.475 449 F N 1.129 121.072 119.950 -0.011 0.000 2.615 449 F HA 0.186 4.713 4.527 0.000 0.000 0.297 449 F C 1.555 177.274 175.800 -0.135 0.000 1.124 449 F CA -0.777 57.163 58.000 -0.100 0.000 1.451 449 F CB -0.500 38.466 39.000 -0.057 0.000 1.103 449 F HN 0.383 nan 8.300 nan 0.000 0.569 450 N N 1.256 119.995 118.700 0.065 0.000 2.293 450 N HA -0.133 4.607 4.740 -0.000 0.000 0.253 450 N C -0.066 175.389 175.510 -0.090 0.000 1.248 450 N CA 0.822 53.872 53.050 -0.001 0.000 0.845 450 N CB -0.004 38.511 38.487 0.046 0.000 1.073 450 N HN 0.094 nan 8.380 nan 0.000 0.464 451 D N 1.923 122.239 120.400 -0.140 0.000 2.811 451 D HA -0.238 4.402 4.640 -0.000 0.000 0.231 451 D C -0.426 175.663 176.300 -0.353 0.000 1.157 451 D CA 0.814 54.693 54.000 -0.201 0.000 0.716 451 D CB -1.383 39.342 40.800 -0.126 0.000 1.077 451 D HN 0.769 nan 8.370 nan 0.000 0.428 452 N N -2.559 115.876 118.700 -0.443 0.000 2.708 452 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 452 N C 1.371 176.525 175.510 -0.594 0.000 1.123 452 N CA 1.191 53.784 53.050 -0.760 0.000 0.739 452 N CB -1.383 36.126 38.487 -1.629 0.000 1.113 452 N HN 0.603 nan 8.380 nan 0.000 0.561 453 G N 0.898 109.503 108.800 -0.325 0.000 2.484 453 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 453 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 453 G C 1.473 176.238 174.900 -0.225 0.000 1.219 453 G CA 1.163 46.118 45.100 -0.243 0.000 0.791 453 G HN 0.431 nan 8.290 nan 0.000 0.550 454 M N 0.747 120.217 119.600 -0.217 0.000 2.132 454 M HA 0.108 4.588 4.480 -0.000 0.000 0.263 454 M C 2.738 178.907 176.300 -0.219 0.000 1.065 454 M CA 1.800 56.955 55.300 -0.242 0.000 1.122 454 M CB -0.068 32.292 32.600 -0.400 0.000 1.365 454 M HN 0.268 nan 8.290 nan 0.000 0.411 455 A N -0.352 122.381 122.820 -0.145 0.000 1.902 455 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 455 A C 1.732 179.282 177.584 -0.057 0.000 1.181 455 A CA 1.374 53.309 52.037 -0.171 0.000 0.623 455 A CB -1.069 17.886 19.000 -0.074 0.000 0.818 455 A HN 0.657 nan 8.150 nan 0.000 0.443 456 Y N -0.480 119.619 120.300 -0.334 0.000 2.337 456 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 456 Y C 2.884 178.616 175.900 -0.281 0.000 1.123 456 Y CA -0.105 57.738 58.100 -0.428 0.000 1.201 456 Y CB -1.200 36.668 38.460 -0.988 0.000 1.011 456 Y HN 0.342 nan 8.280 nan 0.000 0.545 457 A N 0.288 123.045 122.820 -0.105 0.000 1.902 457 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 457 A C 2.342 179.853 177.584 -0.122 0.000 1.181 457 A CA 1.452 53.438 52.037 -0.086 0.000 0.623 457 A CB -1.080 17.852 19.000 -0.112 0.000 0.818 457 A HN 0.422 nan 8.150 nan 0.000 0.443 458 L N -0.786 120.292 121.223 -0.243 0.000 2.093 458 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 458 L C 2.749 179.588 176.870 -0.051 0.000 1.085 458 L CA 1.629 56.274 54.840 -0.325 0.000 0.755 458 L CB -0.838 40.676 42.059 -0.909 0.000 0.904 458 L HN 0.349 nan 8.230 nan 0.000 0.435 459 T N -0.521 114.070 114.554 0.061 0.000 2.746 459 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 459 T C 2.029 176.855 174.700 0.209 0.000 1.039 459 T CA 1.313 63.592 62.100 0.298 0.000 1.142 459 T CB -0.202 68.775 68.868 0.182 0.000 0.866 459 T HN 0.052 nan 8.240 nan 0.000 0.444 460 V N 1.594 121.578 119.914 0.116 0.000 2.287 460 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 460 V C 2.506 178.573 176.094 -0.044 0.000 1.053 460 V CA 1.583 63.947 62.300 0.107 0.000 1.027 460 V CB -0.696 31.204 31.823 0.128 0.000 0.646 460 V HN 0.442 nan 8.190 nan 0.000 0.447 461 L N -0.028 121.118 121.223 -0.128 0.000 2.083 461 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 461 L C 2.326 179.172 176.870 -0.039 0.000 1.083 461 L CA 2.048 56.724 54.840 -0.273 0.000 0.752 461 L CB -0.624 41.293 42.059 -0.237 0.000 0.899 461 L HN 0.439 nan 8.230 nan 0.000 0.433 462 D N -0.312 120.189 120.400 0.167 0.000 2.117 462 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 462 D C 2.029 178.500 176.300 0.285 0.000 0.982 462 D CA 1.187 55.345 54.000 0.263 0.000 0.828 462 D CB 0.037 41.075 40.800 0.397 0.000 0.967 462 D HN 0.089 nan 8.370 nan 0.000 0.464 463 F N 0.968 120.992 119.950 0.125 0.000 2.134 463 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 463 F C 2.483 178.412 175.800 0.214 0.000 1.097 463 F CA 1.128 59.253 58.000 0.209 0.000 1.264 463 F CB -0.965 38.238 39.000 0.337 0.000 1.001 463 F HN 0.026 nan 8.300 nan 0.000 0.479 464 A N -0.064 122.831 122.820 0.126 0.000 1.883 464 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 464 A C 2.442 180.122 177.584 0.160 0.000 1.186 464 A CA 1.978 53.973 52.037 -0.070 0.000 0.624 464 A CB -1.411 17.146 19.000 -0.737 0.000 0.822 464 A HN 0.309 nan 8.150 nan 0.000 0.444 465 A N -0.220 122.691 122.820 0.152 0.000 1.978 465 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 465 A C 1.709 179.363 177.584 0.116 0.000 1.170 465 A CA 1.644 53.778 52.037 0.162 0.000 0.636 465 A CB -0.478 18.610 19.000 0.147 0.000 0.810 465 A HN 0.574 nan 8.150 nan 0.000 0.448 466 N N -0.915 117.848 118.700 0.105 0.000 2.268 466 N HA 0.046 4.786 4.740 -0.000 0.000 0.204 466 N C -0.187 175.366 175.510 0.073 0.000 1.124 466 N CA 0.229 53.311 53.050 0.054 0.000 0.838 466 N CB 0.282 38.757 38.487 -0.020 0.000 0.994 466 N HN 0.471 nan 8.380 nan 0.000 0.489 467 K N 0.948 121.445 120.400 0.161 0.000 3.071 467 K HA -0.188 4.132 4.320 -0.000 0.000 0.265 467 K C -0.646 176.054 176.600 0.167 0.000 1.060 467 K CA 0.507 56.916 56.287 0.202 0.000 0.767 467 K CB -0.712 31.873 32.500 0.142 0.000 1.241 467 K HN 0.299 nan 8.250 nan 0.000 0.486 468 R N 0.098 120.702 120.500 0.173 0.000 2.441 468 R HA 0.386 4.726 4.340 -0.000 0.000 0.284 468 R C 0.392 176.830 176.300 0.229 0.000 1.070 468 R CA 0.127 56.284 56.100 0.095 0.000 1.047 468 R CB 0.891 31.075 30.300 -0.193 0.000 1.016 468 R HN 0.293 nan 8.270 nan 0.000 0.477 469 A N 4.267 127.154 122.820 0.112 0.000 2.565 469 A HA 0.084 4.404 4.320 -0.000 0.000 0.237 469 A C -1.526 176.043 177.584 -0.025 0.000 1.053 469 A CA -0.766 51.287 52.037 0.026 0.000 0.755 469 A CB -0.086 18.908 19.000 -0.011 0.000 0.980 469 A HN 0.588 nan 8.150 nan 0.000 0.506 470 P HA 0.144 nan 4.420 nan 0.000 0.258 470 P C -0.220 176.868 177.300 -0.352 0.000 1.416 470 P CA 0.325 63.191 63.100 -0.389 0.000 0.927 470 P CB -0.029 31.373 31.700 -0.498 0.000 1.444 471 F N 1.190 121.243 119.950 0.171 0.000 2.660 471 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 471 F C 1.098 177.019 175.800 0.201 0.000 1.132 471 F CA -0.403 57.735 58.000 0.230 0.000 1.372 471 F CB -0.404 38.835 39.000 0.399 0.000 1.003 471 F HN -0.063 nan 8.300 nan 0.000 0.524 472 D N -0.973 119.557 120.400 0.217 0.000 2.460 472 D HA 0.042 4.682 4.640 -0.000 0.000 0.229 472 D C 0.748 177.112 176.300 0.108 0.000 1.170 472 D CA 0.118 54.211 54.000 0.154 0.000 0.827 472 D CB -0.874 39.981 40.800 0.092 0.000 0.973 472 D HN 0.247 nan 8.370 nan 0.000 0.496 473 T N -2.395 112.237 114.554 0.131 0.000 2.855 473 T HA 0.184 4.534 4.350 -0.000 0.000 0.275 473 T C 0.841 175.630 174.700 0.148 0.000 1.022 473 T CA -0.389 61.776 62.100 0.108 0.000 0.977 473 T CB 0.953 69.894 68.868 0.122 0.000 1.559 473 T HN -0.041 nan 8.240 nan 0.000 0.600 474 D N 0.001 120.506 120.400 0.176 0.000 2.319 474 D HA -0.017 4.623 4.640 -0.000 0.000 0.230 474 D C 1.741 178.095 176.300 0.090 0.000 1.094 474 D CA -0.083 54.002 54.000 0.143 0.000 0.856 474 D CB -0.347 40.533 40.800 0.133 0.000 0.915 474 D HN 0.271 nan 8.370 nan 0.000 0.517 475 V N -0.382 119.559 119.914 0.044 0.000 2.392 475 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 475 V C -0.003 175.862 176.094 -0.381 0.000 1.059 475 V CA 1.276 63.407 62.300 -0.281 0.000 1.051 475 V CB -0.374 31.189 31.823 -0.434 0.000 0.658 475 V HN 0.040 nan 8.190 nan 0.000 0.455 476 F N -0.006 120.055 119.950 0.185 0.000 2.546 476 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 476 F C 0.485 176.333 175.800 0.081 0.000 1.076 476 F CA -0.698 57.389 58.000 0.146 0.000 0.928 476 F CB 1.602 40.736 39.000 0.223 0.000 1.189 476 F HN 0.033 nan 8.300 nan 0.000 0.465 477 S N -0.060 115.787 115.700 0.245 0.000 2.693 477 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 477 S C 0.447 175.077 174.600 0.049 0.000 1.192 477 S CA -0.645 57.620 58.200 0.108 0.000 0.994 477 S CB 1.200 64.435 63.200 0.058 0.000 1.012 477 S HN 0.543 nan 8.310 nan 0.000 0.550 478 D N 0.905 121.319 120.400 0.024 0.000 2.149 478 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 478 D C 1.677 177.937 176.300 -0.067 0.000 0.990 478 D CA 1.418 55.413 54.000 -0.008 0.000 0.839 478 D CB -0.554 40.246 40.800 0.001 0.000 0.948 478 D HN 0.686 nan 8.370 nan 0.000 0.460 479 N N 0.552 119.208 118.700 -0.074 0.000 2.188 479 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 479 N C 1.081 176.447 175.510 -0.240 0.000 1.018 479 N CA 1.096 54.076 53.050 -0.116 0.000 0.858 479 N CB 0.063 38.501 38.487 -0.081 0.000 0.989 479 N HN -0.041 nan 8.380 nan 0.000 0.426 480 D N 0.203 120.428 120.400 -0.293 0.000 2.104 480 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 480 D C 1.946 177.576 176.300 -1.118 0.000 0.994 480 D CA 0.991 54.579 54.000 -0.687 0.000 0.830 480 D CB -0.219 40.311 40.800 -0.450 0.000 0.959 480 D HN 0.340 nan 8.370 nan 0.000 0.452 481 R N 0.045 120.201 120.500 -0.574 0.000 2.096 481 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 481 R C 2.342 178.501 176.300 -0.235 0.000 1.127 481 R CA 1.374 57.274 56.100 -0.333 0.000 0.968 481 R CB -0.444 29.818 30.300 -0.063 0.000 0.861 481 R HN 0.156 nan 8.270 nan 0.000 0.440 482 T N 0.418 114.849 114.554 -0.206 0.000 2.720 482 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 482 T C 1.760 176.378 174.700 -0.136 0.000 1.037 482 T CA 1.352 63.377 62.100 -0.125 0.000 1.144 482 T CB -0.164 68.645 68.868 -0.098 0.000 0.864 482 T HN 0.280 nan 8.240 nan 0.000 0.444 483 R N -0.263 120.085 120.500 -0.253 0.000 2.081 483 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 483 R C 2.056 178.330 176.300 -0.043 0.000 1.131 483 R CA 1.391 57.378 56.100 -0.189 0.000 0.960 483 R CB -0.261 29.856 30.300 -0.305 0.000 0.856 483 R HN 0.304 nan 8.270 nan 0.000 0.436 484 F N 0.951 120.827 119.950 -0.122 0.000 2.146 484 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 484 F C 2.260 178.021 175.800 -0.064 0.000 1.096 484 F CA 1.028 58.947 58.000 -0.135 0.000 1.275 484 F CB -0.923 37.940 39.000 -0.228 0.000 1.008 484 F HN 0.022 nan 8.300 nan 0.000 0.480 485 K N 0.070 120.543 120.400 0.121 0.000 2.063 485 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 485 K C 1.957 178.604 176.600 0.078 0.000 1.048 485 K CA 1.955 58.295 56.287 0.089 0.000 0.928 485 K CB -0.273 32.257 32.500 0.050 0.000 0.713 485 K HN 0.167 nan 8.250 nan 0.000 0.442 486 T N 0.655 115.239 114.554 0.051 0.000 2.746 486 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 486 T C 1.838 176.574 174.700 0.060 0.000 1.039 486 T CA 1.374 63.502 62.100 0.047 0.000 1.142 486 T CB -0.320 68.561 68.868 0.022 0.000 0.866 486 T HN 0.439 nan 8.240 nan 0.000 0.444 487 A N 0.871 123.730 122.820 0.064 0.000 1.902 487 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 487 A C 2.576 180.192 177.584 0.053 0.000 1.181 487 A CA 1.361 53.424 52.037 0.044 0.000 0.623 487 A CB -0.961 18.058 19.000 0.033 0.000 0.818 487 A HN 0.366 nan 8.150 nan 0.000 0.443 488 V N -0.329 119.639 119.914 0.091 0.000 2.358 488 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 488 V C 2.725 178.931 176.094 0.185 0.000 1.047 488 V CA 2.408 64.797 62.300 0.148 0.000 1.035 488 V CB -1.228 30.719 31.823 0.207 0.000 0.658 488 V HN 0.605 nan 8.190 nan 0.000 0.452 489 T N -0.290 114.350 114.554 0.143 0.000 2.746 489 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 489 T C 1.944 176.729 174.700 0.141 0.000 1.039 489 T CA 1.561 63.742 62.100 0.136 0.000 1.142 489 T CB -0.206 68.721 68.868 0.098 0.000 0.866 489 T HN 0.465 nan 8.240 nan 0.000 0.444 490 K N 0.542 121.014 120.400 0.119 0.000 2.057 490 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 490 K C 2.632 179.334 176.600 0.170 0.000 1.049 490 K CA 1.169 57.535 56.287 0.131 0.000 0.931 490 K CB -0.447 32.110 32.500 0.096 0.000 0.714 490 K HN 0.366 nan 8.250 nan 0.000 0.440 491 G N 0.454 109.330 108.800 0.126 0.000 2.408 491 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 491 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 491 G C 1.457 176.493 174.900 0.226 0.000 1.150 491 G CA 1.200 46.366 45.100 0.110 0.000 0.776 491 G HN 0.209 nan 8.290 nan 0.000 0.542 492 T N 0.492 115.213 114.554 0.278 0.000 2.746 492 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 492 T C 1.998 176.855 174.700 0.261 0.000 1.039 492 T CA 1.622 63.929 62.100 0.345 0.000 1.142 492 T CB -0.294 68.763 68.868 0.315 0.000 0.866 492 T HN 0.424 nan 8.240 nan 0.000 0.444 493 D N -0.267 120.265 120.400 0.220 0.000 2.123 493 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 493 D C 1.821 178.246 176.300 0.207 0.000 0.992 493 D CA 0.922 55.029 54.000 0.177 0.000 0.833 493 D CB -0.218 40.675 40.800 0.156 0.000 0.954 493 D HN 0.448 nan 8.370 nan 0.000 0.455 494 Y N 0.714 121.140 120.300 0.211 0.000 2.097 494 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 494 Y C 2.061 178.148 175.900 0.311 0.000 1.152 494 Y CA 1.659 59.944 58.100 0.308 0.000 1.136 494 Y CB -0.334 38.254 38.460 0.214 0.000 0.975 494 Y HN 0.048 nan 8.280 nan 0.000 0.498 495 I N -0.297 120.529 120.570 0.426 0.000 2.163 495 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 495 I C 2.314 178.661 176.117 0.383 0.000 1.085 495 I CA 1.499 63.019 61.300 0.367 0.000 1.347 495 I CB -0.450 37.668 38.000 0.196 0.000 1.044 495 I HN 0.276 nan 8.210 nan 0.000 0.408 496 L N 0.213 121.584 121.223 0.247 0.000 2.046 496 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 496 L C 2.469 179.354 176.870 0.026 0.000 1.077 496 L CA 1.498 56.439 54.840 0.169 0.000 0.747 496 L CB -0.539 41.585 42.059 0.109 0.000 0.896 496 L HN 0.173 nan 8.230 nan 0.000 0.432 497 K N -0.118 120.222 120.400 -0.100 0.000 2.155 497 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 497 K C 2.098 178.528 176.600 -0.284 0.000 1.052 497 K CA 1.106 57.187 56.287 -0.344 0.000 0.948 497 K CB -0.107 31.921 32.500 -0.787 0.000 0.728 497 K HN 0.267 nan 8.250 nan 0.000 0.448 498 A N 1.053 123.796 122.820 -0.128 0.000 2.072 498 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 498 A C 0.999 178.569 177.584 -0.024 0.000 1.156 498 A CA 0.086 52.102 52.037 -0.034 0.000 0.701 498 A CB -0.156 18.767 19.000 -0.130 0.000 0.816 498 A HN 0.289 nan 8.150 nan 0.000 0.458 499 Q N 0.163 119.912 119.800 -0.083 0.000 2.269 499 Q HA -0.046 4.294 4.340 -0.000 0.000 0.300 499 Q C -0.520 175.289 176.000 -0.318 0.000 1.070 499 Q CA -0.257 55.182 55.803 -0.607 0.000 0.957 499 Q CB 0.247 28.696 28.738 -0.482 0.000 1.131 499 Q HN 0.649 nan 8.270 nan 0.000 0.377 500 W N 5.583 126.555 121.300 -0.547 0.000 2.287 500 W HA 0.211 4.871 4.660 -0.000 0.000 0.313 500 W C -0.957 175.395 176.519 -0.279 0.000 1.267 500 W CA -0.621 56.546 57.345 -0.296 0.000 1.201 500 W CB 0.678 29.983 29.460 -0.257 0.000 1.196 500 W HN 0.556 nan 8.180 nan 0.000 0.536 501 K N 5.037 124.905 120.400 -0.886 0.000 2.264 501 K HA 0.068 4.388 4.320 -0.000 0.000 0.277 501 K C -0.130 175.894 176.600 -0.960 0.000 1.067 501 K CA -0.288 55.565 56.287 -0.723 0.000 0.900 501 K CB 1.451 33.630 32.500 -0.534 0.000 1.124 501 K HN 0.396 nan 8.250 nan 0.000 0.469 502 Q N 4.080 123.611 119.800 -0.449 0.000 2.421 502 Q HA 0.053 4.393 4.340 -0.000 0.000 0.242 502 Q C -0.728 175.213 176.000 -0.097 0.000 1.024 502 Q CA -0.201 55.527 55.803 -0.125 0.000 0.891 502 Q CB 0.227 29.050 28.738 0.142 0.000 1.222 502 Q HN 0.527 nan 8.270 nan 0.000 0.483 503 N N 3.521 122.152 118.700 -0.116 0.000 2.714 503 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 503 N C 0.474 175.923 175.510 -0.101 0.000 1.014 503 N CA 1.314 54.315 53.050 -0.082 0.000 0.735 503 N CB -1.353 37.123 38.487 -0.019 0.000 0.924 503 N HN 1.047 nan 8.380 nan 0.000 0.540 504 G N -2.953 105.750 108.800 -0.162 0.000 2.175 504 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 504 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 504 G C -0.087 174.734 174.900 -0.131 0.000 0.982 504 G CA 0.236 45.251 45.100 -0.143 0.000 0.641 504 G HN 0.482 nan 8.290 nan 0.000 0.527 505 V N 2.061 121.897 119.914 -0.129 0.000 2.417 505 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 505 V C 0.948 176.959 176.094 -0.137 0.000 1.024 505 V CA -0.852 61.390 62.300 -0.096 0.000 0.861 505 V CB 1.741 33.541 31.823 -0.037 0.000 0.985 505 V HN 0.325 nan 8.190 nan 0.000 0.436 506 L N 5.206 126.346 121.223 -0.138 0.000 2.499 506 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 506 L C 1.266 178.030 176.870 -0.176 0.000 1.195 506 L CA 0.627 55.355 54.840 -0.185 0.000 0.882 506 L CB 1.040 43.006 42.059 -0.155 0.000 1.133 506 L HN 1.035 nan 8.230 nan 0.000 0.483 507 T N 0.563 114.940 114.554 -0.295 0.000 2.233 507 T HA 0.549 4.899 4.350 -0.000 0.000 0.172 507 T C 0.378 174.653 174.700 -0.707 0.000 0.740 507 T CA 0.393 62.239 62.100 -0.423 0.000 1.172 507 T CB 0.469 69.044 68.868 -0.487 0.000 2.941 507 T HN 0.391 nan 8.240 nan 0.000 0.398 508 V N -3.517 115.821 119.914 -0.961 0.000 4.306 508 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 508 V C -1.297 174.167 176.094 -1.049 0.000 1.454 508 V CA -1.543 60.090 62.300 -1.111 0.000 0.910 508 V CB 0.981 32.313 31.823 -0.818 0.000 1.241 508 V HN 0.822 nan 8.190 nan 0.000 0.466 509 W N -1.196 119.960 121.300 -0.241 0.000 2.864 509 W HA 0.663 5.323 4.660 0.000 0.000 0.343 509 W C -0.376 176.173 176.519 0.050 0.000 1.109 509 W CA -0.846 56.486 57.345 -0.021 0.000 1.192 509 W CB 1.807 31.074 29.460 -0.321 0.000 1.426 509 W HN 0.883 nan 8.180 nan 0.000 0.529 510 C N 1.374 120.973 119.300 0.498 0.000 2.580 510 C HA 0.429 4.889 4.460 -0.000 0.000 0.371 510 C C 1.824 177.045 174.990 0.385 0.000 1.308 510 C CA 0.564 59.698 59.018 0.192 0.000 2.428 510 C CB 0.429 28.041 27.740 -0.212 0.000 2.529 510 C HN 0.831 nan 8.230 nan 0.000 0.657 511 A N 2.147 125.114 122.820 0.245 0.000 2.067 511 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 511 A C 0.728 178.502 177.584 0.317 0.000 1.158 511 A CA 1.568 53.763 52.037 0.262 0.000 0.661 511 A CB -0.203 18.883 19.000 0.143 0.000 0.801 511 A HN 0.944 nan 8.150 nan 0.000 0.452 512 Q N -0.686 119.274 119.800 0.266 0.000 2.340 512 Q HA 0.468 4.808 4.340 -0.000 0.000 0.276 512 Q C -1.742 174.323 176.000 0.108 0.000 1.048 512 Q CA -0.512 55.417 55.803 0.210 0.000 0.832 512 Q CB 1.120 29.964 28.738 0.178 0.000 1.373 512 Q HN 0.528 nan 8.270 nan 0.000 0.409 513 H N 0.216 119.329 119.070 0.072 0.000 2.865 513 H HA 0.508 5.064 4.556 -0.000 0.000 0.372 513 H C -0.198 175.093 175.328 -0.062 0.000 1.173 513 H CA -0.663 55.433 56.048 0.080 0.000 1.147 513 H CB 2.368 32.354 29.762 0.373 0.000 1.805 513 H HN 0.915 nan 8.280 nan 0.000 0.553 514 G N 0.136 108.950 108.800 0.024 0.000 2.313 514 G HA2 0.225 4.185 3.960 -0.000 0.000 0.250 514 G HA3 0.225 4.185 3.960 -0.000 0.000 0.250 514 G C 0.937 175.821 174.900 -0.027 0.000 1.281 514 G CA 0.313 45.388 45.100 -0.041 0.000 0.917 514 G HN 0.732 nan 8.290 nan 0.000 0.501 515 A N 2.622 125.329 122.820 -0.188 0.000 1.972 515 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 515 A C 2.153 179.454 177.584 -0.472 0.000 1.169 515 A CA 1.091 52.801 52.037 -0.545 0.000 0.635 515 A CB -0.097 18.067 19.000 -1.392 0.000 0.810 515 A HN 0.616 nan 8.150 nan 0.000 0.446 516 L N -1.156 119.859 121.223 -0.346 0.000 2.425 516 L HA 0.076 4.415 4.340 -0.000 0.000 0.215 516 L C 1.549 178.255 176.870 -0.274 0.000 1.065 516 L CA 0.956 55.630 54.840 -0.276 0.000 0.842 516 L CB -0.177 41.809 42.059 -0.122 0.000 1.033 516 L HN 0.505 nan 8.230 nan 0.000 0.474 517 D N -2.184 118.119 120.400 -0.160 0.000 2.379 517 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 517 D C 0.637 177.053 176.300 0.193 0.000 1.065 517 D CA -0.282 53.738 54.000 0.034 0.000 0.848 517 D CB 0.040 40.880 40.800 0.068 0.000 0.949 517 D HN 0.245 nan 8.370 nan 0.000 0.509 518 Y N -0.565 119.806 120.300 0.117 0.000 4.916 518 Y HA -0.301 4.249 4.550 -0.000 0.000 0.247 518 Y C 0.176 176.259 175.900 0.306 0.000 0.962 518 Y CA 0.824 58.993 58.100 0.116 0.000 1.933 518 Y CB -2.409 36.018 38.460 -0.055 0.000 1.451 518 Y HN 0.155 nan 8.280 nan 0.000 0.539 519 Q N 1.986 121.977 119.800 0.319 0.000 2.340 519 Q HA 0.276 4.616 4.340 -0.000 0.000 0.249 519 Q C -2.256 173.764 176.000 0.032 0.000 0.957 519 Q CA -1.935 54.015 55.803 0.244 0.000 0.882 519 Q CB 0.477 29.291 28.738 0.126 0.000 1.235 519 Q HN -0.032 nan 8.270 nan 0.000 0.439 520 P HA -0.045 nan 4.420 nan 0.000 0.266 520 P C -0.904 176.209 177.300 -0.312 0.000 1.195 520 P CA 0.434 63.212 63.100 -0.538 0.000 0.768 520 P CB 0.604 31.984 31.700 -0.533 0.000 0.838 521 K N 2.219 122.428 120.400 -0.318 0.000 2.400 521 K HA 0.435 4.755 4.320 -0.000 0.000 0.246 521 K C 0.026 176.554 176.600 -0.121 0.000 0.995 521 K CA -0.920 55.218 56.287 -0.248 0.000 0.840 521 K CB 1.925 34.085 32.500 -0.566 0.000 1.293 521 K HN 0.310 nan 8.250 nan 0.000 0.445 522 K N 0.344 120.714 120.400 -0.049 0.000 2.107 522 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 522 K C 0.358 176.949 176.600 -0.015 0.000 1.012 522 K CA -0.309 55.954 56.287 -0.040 0.000 0.920 522 K CB 1.149 33.622 32.500 -0.046 0.000 1.033 522 K HN 0.691 nan 8.250 nan 0.000 0.478 523 A N 1.937 124.641 122.820 -0.194 0.000 2.611 523 A HA 0.289 4.609 4.320 -0.000 0.000 0.208 523 A C 0.156 177.241 177.584 -0.831 0.000 1.958 523 A CA -0.270 51.419 52.037 -0.580 0.000 1.718 523 A CB -0.117 18.542 19.000 -0.569 0.000 1.357 523 A HN 0.618 nan 8.150 nan 0.000 0.428 524 R N -1.123 118.821 120.500 -0.927 0.000 2.747 524 R HA 0.440 4.780 4.340 -0.000 0.000 0.278 524 R C 1.374 177.311 176.300 -0.606 0.000 1.153 524 R CA 0.244 55.901 56.100 -0.738 0.000 1.206 524 R CB 0.131 29.921 30.300 -0.849 0.000 1.161 524 R HN 0.602 nan 8.270 nan 0.000 0.589 525 A N 0.683 123.221 122.820 -0.469 0.000 1.972 525 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 525 A C 1.383 178.869 177.584 -0.164 0.000 1.169 525 A CA 1.445 53.363 52.037 -0.199 0.000 0.635 525 A CB -0.591 18.405 19.000 -0.007 0.000 0.810 525 A HN 0.789 nan 8.150 nan 0.000 0.446 526 Y N -1.243 119.007 120.300 -0.083 0.000 2.524 526 Y HA 0.562 5.112 4.550 -0.000 0.000 0.266 526 Y C -0.058 175.721 175.900 -0.201 0.000 1.180 526 Y CA -0.554 57.510 58.100 -0.061 0.000 1.244 526 Y CB -0.427 38.043 38.460 0.017 0.000 1.125 526 Y HN 0.234 nan 8.280 nan 0.000 0.524 527 E N 2.276 122.241 120.200 -0.393 0.000 2.376 527 E HA 0.374 4.724 4.350 -0.000 0.000 0.236 527 E C -0.829 175.651 176.600 -0.200 0.000 0.962 527 E CA -0.240 55.982 56.400 -0.297 0.000 0.768 527 E CB 0.939 30.507 29.700 -0.221 0.000 1.236 527 E HN 0.368 nan 8.360 nan 0.000 0.431 528 L N 1.308 122.407 121.223 -0.207 0.000 2.431 528 L HA 0.343 4.683 4.340 -0.000 0.000 0.260 528 L C 0.464 177.367 176.870 0.055 0.000 1.098 528 L CA -1.079 53.736 54.840 -0.043 0.000 0.800 528 L CB 0.622 42.693 42.059 0.019 0.000 1.210 528 L HN 0.315 nan 8.230 nan 0.000 0.465 529 E N 1.047 121.247 120.200 0.000 0.000 2.480 529 E HA 0.246 4.596 4.350 -0.000 0.000 0.258 529 E C -0.559 176.067 176.600 0.044 0.000 0.984 529 E CA 0.272 56.642 56.400 -0.050 0.000 0.930 529 E CB 0.418 30.040 29.700 -0.130 0.000 0.936 529 E HN 0.620 nan 8.360 nan 0.000 0.466 530 S N 1.476 117.176 115.700 0.000 0.000 2.645 530 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 530 S C -1.082 173.504 174.600 -0.023 0.000 1.110 530 S CA -1.132 57.148 58.200 0.133 0.000 0.823 530 S CB 0.293 63.738 63.200 0.409 0.000 1.091 530 S HN 0.292 nan 8.310 nan 0.000 0.466 531 L N 1.973 123.213 121.223 0.027 0.000 2.305 531 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 531 L C 0.473 177.415 176.870 0.121 0.000 1.085 531 L CA -0.457 54.354 54.840 -0.048 0.000 0.813 531 L CB 1.515 43.461 42.059 -0.189 0.000 1.157 531 L HN 0.816 nan 8.230 nan 0.000 0.436 532 S N 1.694 117.417 115.700 0.038 0.000 2.411 532 S HA 0.290 4.760 4.470 -0.000 0.000 0.294 532 S C 1.153 175.825 174.600 0.121 0.000 1.115 532 S CA -0.347 57.874 58.200 0.035 0.000 1.071 532 S CB 1.177 64.380 63.200 0.005 0.000 0.967 532 S HN 0.795 nan 8.310 nan 0.000 0.488 533 G N 3.224 112.198 108.800 0.290 0.000 2.422 533 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 533 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 533 G C 1.548 176.503 174.900 0.093 0.000 1.140 533 G CA 0.939 46.355 45.100 0.526 0.000 0.775 533 G HN 0.822 nan 8.290 nan 0.000 0.545 534 S N 0.484 115.864 115.700 -0.533 0.000 2.388 534 S HA 0.036 4.506 4.470 -0.000 0.000 0.223 534 S C 1.835 176.186 174.600 -0.415 0.000 1.034 534 S CA 1.007 58.589 58.200 -1.030 0.000 0.963 534 S CB -0.044 62.522 63.200 -1.058 0.000 0.827 534 S HN 0.257 nan 8.310 nan 0.000 0.481 535 E N 1.594 121.661 120.200 -0.221 0.000 2.400 535 E HA 0.242 4.592 4.350 -0.000 0.000 0.195 535 E C 1.822 178.385 176.600 -0.061 0.000 1.012 535 E CA 0.339 56.653 56.400 -0.143 0.000 0.875 535 E CB -0.315 29.343 29.700 -0.068 0.000 0.859 535 E HN 0.492 nan 8.360 nan 0.000 0.498 536 S N 0.718 116.488 115.700 0.116 0.000 2.453 536 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 536 S C 2.145 176.905 174.600 0.266 0.000 1.005 536 S CA 0.361 58.722 58.200 0.269 0.000 0.949 536 S CB 0.008 63.467 63.200 0.430 0.000 0.774 536 S HN 0.047 nan 8.310 nan 0.000 0.510 537 V N 1.741 121.726 119.914 0.118 0.000 2.287 537 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 537 V C 2.649 178.712 176.094 -0.053 0.000 1.053 537 V CA 2.090 64.313 62.300 -0.129 0.000 1.027 537 V CB -1.444 30.217 31.823 -0.270 0.000 0.646 537 V HN 0.574 nan 8.190 nan 0.000 0.447 538 G N -0.444 108.306 108.800 -0.083 0.000 2.432 538 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 538 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 538 G C 1.642 176.538 174.900 -0.008 0.000 1.135 538 G CA 1.135 46.221 45.100 -0.023 0.000 0.767 538 G HN 0.386 nan 8.290 nan 0.000 0.550 539 V N 0.962 120.763 119.914 -0.187 0.000 2.295 539 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 539 V C 2.904 178.894 176.094 -0.173 0.000 1.049 539 V CA 1.468 63.544 62.300 -0.374 0.000 1.024 539 V CB -0.490 30.651 31.823 -1.137 0.000 0.648 539 V HN 0.340 nan 8.190 nan 0.000 0.447 540 L N 0.095 121.293 121.223 -0.043 0.000 2.046 540 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 540 L C 2.745 179.685 176.870 0.118 0.000 1.077 540 L CA 1.589 56.504 54.840 0.125 0.000 0.747 540 L CB -0.810 41.390 42.059 0.234 0.000 0.896 540 L HN 0.365 nan 8.230 nan 0.000 0.432 541 A N -0.019 122.864 122.820 0.105 0.000 1.877 541 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 541 A C 2.179 179.826 177.584 0.104 0.000 1.186 541 A CA 1.704 53.802 52.037 0.100 0.000 0.620 541 A CB -0.874 18.167 19.000 0.067 0.000 0.822 541 A HN 0.427 nan 8.150 nan 0.000 0.443 542 F N 0.719 120.697 119.950 0.047 0.000 2.095 542 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 542 F C 1.844 177.683 175.800 0.065 0.000 1.104 542 F CA 1.806 59.840 58.000 0.057 0.000 1.232 542 F CB -0.436 38.586 39.000 0.037 0.000 0.987 542 F HN 0.138 nan 8.300 nan 0.000 0.475 543 L N -0.193 120.885 121.223 -0.242 0.000 2.127 543 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 543 L C 2.481 179.237 176.870 -0.189 0.000 1.089 543 L CA 1.515 56.191 54.840 -0.274 0.000 0.757 543 L CB -0.613 41.460 42.059 0.023 0.000 0.899 543 L HN 0.258 nan 8.230 nan 0.000 0.434 544 M N -0.816 118.748 119.600 -0.060 0.000 2.549 544 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 544 M C 2.084 178.368 176.300 -0.027 0.000 1.076 544 M CA 1.628 56.932 55.300 0.007 0.000 1.090 544 M CB -0.434 32.255 32.600 0.148 0.000 1.418 544 M HN 0.382 nan 8.290 nan 0.000 0.486 545 T N -2.838 111.642 114.554 -0.124 0.000 3.088 545 T HA 0.059 4.409 4.350 -0.000 0.000 0.259 545 T C 0.921 175.541 174.700 -0.133 0.000 1.122 545 T CA 0.134 62.181 62.100 -0.090 0.000 1.095 545 T CB 0.136 68.989 68.868 -0.025 0.000 0.930 545 T HN 0.159 nan 8.240 nan 0.000 0.508 546 Q N 1.861 121.534 119.800 -0.211 0.000 2.221 546 Q HA 0.416 4.756 4.340 -0.000 0.000 0.242 546 Q C -2.730 173.238 176.000 -0.054 0.000 0.940 546 Q CA -2.848 52.866 55.803 -0.149 0.000 0.896 546 Q CB 0.666 29.279 28.738 -0.209 0.000 1.226 546 Q HN 0.159 nan 8.270 nan 0.000 0.463 547 P HA -0.052 nan 4.420 nan 0.000 0.261 547 P C -0.475 176.839 177.300 0.024 0.000 1.183 547 P CA 0.332 63.437 63.100 0.007 0.000 0.761 547 P CB 0.360 32.069 31.700 0.015 0.000 0.785 548 Q N 2.276 122.102 119.800 0.044 0.000 2.837 548 Q HA 0.074 4.414 4.340 -0.000 0.000 0.235 548 Q C 0.711 176.750 176.000 0.065 0.000 1.348 548 Q CA 0.187 56.038 55.803 0.081 0.000 0.990 548 Q CB -0.676 28.146 28.738 0.140 0.000 1.570 548 Q HN 0.504 nan 8.270 nan 0.000 0.575 549 T N -2.882 111.702 114.554 0.050 0.000 2.734 549 T HA 0.247 4.597 4.350 -0.000 0.000 0.314 549 T C 1.510 176.231 174.700 0.035 0.000 1.057 549 T CA 0.034 62.157 62.100 0.038 0.000 1.047 549 T CB 0.907 69.796 68.868 0.035 0.000 0.991 549 T HN 0.389 nan 8.240 nan 0.000 0.540 550 A N 0.029 122.861 122.820 0.020 0.000 1.908 550 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 550 A C 2.353 179.941 177.584 0.006 0.000 1.181 550 A CA 2.051 54.092 52.037 0.006 0.000 0.627 550 A CB -1.163 17.837 19.000 -0.001 0.000 0.818 550 A HN 1.042 nan 8.150 nan 0.000 0.445 551 E N -0.378 119.831 120.200 0.015 0.000 2.072 551 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 551 E C 1.906 178.529 176.600 0.038 0.000 0.982 551 E CA 1.047 57.458 56.400 0.017 0.000 0.803 551 E CB -0.194 29.517 29.700 0.018 0.000 0.755 551 E HN 0.661 nan 8.360 nan 0.000 0.453 552 I N 1.099 121.703 120.570 0.057 0.000 2.252 552 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 552 I C 2.657 178.837 176.117 0.104 0.000 1.102 552 I CA 1.309 62.662 61.300 0.088 0.000 1.385 552 I CB -0.310 37.739 38.000 0.082 0.000 1.064 552 I HN 0.262 nan 8.210 nan 0.000 0.414 553 E N 0.917 121.163 120.200 0.077 0.000 2.085 553 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 553 E C 2.235 178.800 176.600 -0.057 0.000 0.994 553 E CA 1.510 57.926 56.400 0.027 0.000 0.801 553 E CB -0.105 29.571 29.700 -0.039 0.000 0.743 553 E HN 0.465 nan 8.360 nan 0.000 0.453 554 Q N -0.042 119.738 119.800 -0.034 0.000 2.084 554 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 554 Q C 2.068 178.070 176.000 0.003 0.000 0.978 554 Q CA 1.512 57.292 55.803 -0.038 0.000 0.844 554 Q CB -0.190 28.529 28.738 -0.030 0.000 0.898 554 Q HN 0.354 nan 8.270 nan 0.000 0.426 555 A N 0.048 122.897 122.820 0.048 0.000 1.877 555 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 555 A C 2.213 179.893 177.584 0.160 0.000 1.186 555 A CA 1.581 53.674 52.037 0.093 0.000 0.620 555 A CB -0.746 18.344 19.000 0.151 0.000 0.822 555 A HN 0.303 nan 8.150 nan 0.000 0.443 556 V N -0.052 119.980 119.914 0.196 0.000 2.307 556 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 556 V C 2.622 178.855 176.094 0.233 0.000 1.045 556 V CA 2.218 64.683 62.300 0.276 0.000 1.024 556 V CB -0.838 31.208 31.823 0.371 0.000 0.651 556 V HN 0.513 nan 8.190 nan 0.000 0.449 557 R N 0.049 120.604 120.500 0.092 0.000 2.096 557 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 557 R C 2.409 178.764 176.300 0.092 0.000 1.127 557 R CA 1.461 57.579 56.100 0.031 0.000 0.968 557 R CB -0.556 29.659 30.300 -0.142 0.000 0.861 557 R HN 0.552 nan 8.270 nan 0.000 0.440 558 A N 0.508 123.373 122.820 0.074 0.000 1.898 558 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 558 A C 2.362 180.031 177.584 0.141 0.000 1.181 558 A CA 1.679 53.759 52.037 0.071 0.000 0.620 558 A CB -0.998 18.003 19.000 0.002 0.000 0.819 558 A HN 0.461 nan 8.150 nan 0.000 0.442 559 G N -0.646 108.257 108.800 0.171 0.000 2.402 559 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 559 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 559 G C 1.495 176.686 174.900 0.485 0.000 1.162 559 G CA 1.165 46.428 45.100 0.271 0.000 0.777 559 G HN 0.298 nan 8.290 nan 0.000 0.539 560 V N 1.583 121.742 119.914 0.408 0.000 2.343 560 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 560 V C 3.326 179.651 176.094 0.384 0.000 1.051 560 V CA 1.964 64.510 62.300 0.410 0.000 1.036 560 V CB -0.789 31.212 31.823 0.298 0.000 0.654 560 V HN 0.466 nan 8.190 nan 0.000 0.451 561 A N -0.986 122.007 122.820 0.289 0.000 1.933 561 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 561 A C 1.958 179.698 177.584 0.260 0.000 1.175 561 A CA 2.014 54.190 52.037 0.232 0.000 0.628 561 A CB -0.892 18.201 19.000 0.155 0.000 0.814 561 A HN 0.767 nan 8.150 nan 0.000 0.444 562 W N -0.472 120.885 121.300 0.095 0.000 2.379 562 W HA -0.147 4.513 4.660 0.000 0.000 0.307 562 W C 1.654 178.210 176.519 0.061 0.000 1.200 562 W CA 1.805 59.150 57.345 -0.000 0.000 1.297 562 W CB -0.397 28.993 29.460 -0.117 0.000 1.140 562 W HN 0.269 nan 8.180 nan 0.000 0.507 563 F N 0.760 120.919 119.950 0.349 0.000 2.171 563 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 563 F C 2.086 178.145 175.800 0.432 0.000 1.090 563 F CA 1.888 60.049 58.000 0.270 0.000 1.293 563 F CB -1.029 38.112 39.000 0.235 0.000 1.013 563 F HN -0.109 nan 8.300 nan 0.000 0.486 564 N N -0.353 118.652 118.700 0.507 0.000 2.383 564 N HA -0.036 4.704 4.740 -0.000 0.000 0.192 564 N C 0.087 175.828 175.510 0.385 0.000 1.141 564 N CA 0.039 53.383 53.050 0.489 0.000 0.851 564 N CB -0.000 38.689 38.487 0.337 0.000 0.976 564 N HN -0.034 nan 8.380 nan 0.000 0.465 565 S N -0.025 115.750 115.700 0.125 0.000 2.537 565 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 565 S C -1.771 172.481 174.600 -0.580 0.000 1.272 565 S CA -1.561 56.557 58.200 -0.137 0.000 1.050 565 S CB 1.032 64.111 63.200 -0.201 0.000 0.961 565 S HN 0.052 nan 8.310 nan 0.000 0.496 566 P HA 0.032 nan 4.420 nan 0.000 0.228 566 P C 0.578 177.524 177.300 -0.590 0.000 1.151 566 P CA 0.747 63.270 63.100 -0.962 0.000 0.770 566 P CB 0.067 31.524 31.700 -0.404 0.000 0.786 567 R N -1.779 118.480 120.500 -0.401 0.000 2.310 567 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 567 R C 1.148 177.272 176.300 -0.294 0.000 0.933 567 R CA 0.801 56.744 56.100 -0.261 0.000 1.054 567 R CB -0.235 29.968 30.300 -0.163 0.000 0.985 567 R HN 0.195 nan 8.270 nan 0.000 0.489 568 T N -0.311 113.959 114.554 -0.474 0.000 3.156 568 T HA 0.037 4.387 4.350 -0.000 0.000 0.236 568 T C 0.127 174.681 174.700 -0.244 0.000 0.978 568 T CA 0.173 61.931 62.100 -0.571 0.000 1.240 568 T CB -0.099 68.095 68.868 -1.125 0.000 0.951 568 T HN 0.185 nan 8.240 nan 0.000 0.420 569 Y N 1.586 121.687 120.300 -0.331 0.000 2.326 569 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 569 Y C -0.316 175.419 175.900 -0.274 0.000 1.240 569 Y CA -2.193 55.561 58.100 -0.577 0.000 1.365 569 Y CB 0.120 37.944 38.460 -1.059 0.000 1.289 569 Y HN 0.008 nan 8.280 nan 0.000 0.548 570 L N 3.906 125.113 121.223 -0.028 0.000 2.259 570 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 570 L C -0.114 176.837 176.870 0.135 0.000 1.051 570 L CA -0.320 54.542 54.840 0.037 0.000 0.824 570 L CB 0.045 42.068 42.059 -0.060 0.000 1.206 570 L HN 0.783 nan 8.230 nan 0.000 0.429 571 E N 4.115 124.456 120.200 0.236 0.000 2.360 571 E HA 0.275 4.625 4.350 -0.000 0.000 0.269 571 E C 0.884 177.621 176.600 0.229 0.000 1.022 571 E CA 0.825 57.368 56.400 0.237 0.000 0.887 571 E CB 0.807 30.660 29.700 0.255 0.000 0.990 571 E HN 0.895 nan 8.360 nan 0.000 0.426 572 G N 3.557 112.418 108.800 0.101 0.000 2.147 572 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 572 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 572 G C -0.495 174.322 174.900 -0.138 0.000 1.005 572 G CA 0.630 45.732 45.100 0.003 0.000 0.713 572 G HN 0.457 nan 8.290 nan 0.000 0.515 573 Y N -1.317 118.959 120.300 -0.039 0.000 2.605 573 Y HA 0.802 5.352 4.550 -0.000 0.000 0.343 573 Y C 0.453 176.323 175.900 -0.049 0.000 1.036 573 Y CA -0.224 57.854 58.100 -0.036 0.000 1.065 573 Y CB 2.381 40.824 38.460 -0.028 0.000 1.288 573 Y HN 0.204 nan 8.280 nan 0.000 0.481 574 T N 0.192 114.819 114.554 0.121 0.000 2.864 574 T HA 0.372 4.722 4.350 -0.000 0.000 0.299 574 T C -2.222 172.555 174.700 0.129 0.000 1.166 574 T CA -0.536 61.618 62.100 0.090 0.000 1.007 574 T CB 0.714 69.606 68.868 0.040 0.000 1.219 574 T HN 0.443 nan 8.240 nan 0.000 0.506 575 Y N 2.613 122.913 120.300 0.000 0.000 2.367 575 Y HA 0.493 5.043 4.550 -0.000 0.000 0.342 575 Y C -0.298 175.611 175.900 0.016 0.000 0.979 575 Y CA -0.522 57.585 58.100 0.011 0.000 1.161 575 Y CB 0.816 39.264 38.460 -0.021 0.000 1.155 575 Y HN 0.477 nan 8.280 nan 0.000 0.503 576 D N 3.479 123.779 120.400 -0.166 0.000 2.446 576 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 576 D C 0.309 176.526 176.300 -0.138 0.000 1.137 576 D CA -0.036 53.920 54.000 -0.072 0.000 0.890 576 D CB 1.419 42.184 40.800 -0.060 0.000 1.071 576 D HN 0.613 nan 8.370 nan 0.000 0.528 577 S N 0.977 116.684 115.700 0.011 0.000 2.419 577 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 577 S C 1.983 176.594 174.600 0.017 0.000 1.019 577 S CA 1.390 59.625 58.200 0.059 0.000 0.982 577 S CB -0.030 63.276 63.200 0.176 0.000 0.789 577 S HN 0.668 nan 8.310 nan 0.000 0.490 578 S N 1.171 116.875 115.700 0.006 0.000 2.469 578 S HA 0.041 4.511 4.470 -0.000 0.000 0.238 578 S C 1.247 175.838 174.600 -0.015 0.000 0.998 578 S CA 0.704 58.906 58.200 0.002 0.000 0.957 578 S CB -0.415 62.787 63.200 0.002 0.000 0.764 578 S HN 0.523 nan 8.310 nan 0.000 0.514 579 L N 0.425 121.621 121.223 -0.045 0.000 2.769 579 L HA 0.456 4.796 4.340 -0.000 0.000 0.240 579 L C 2.291 179.123 176.870 -0.064 0.000 1.163 579 L CA 0.323 55.130 54.840 -0.055 0.000 0.962 579 L CB -0.204 41.813 42.059 -0.070 0.000 1.258 579 L HN 0.367 nan 8.230 nan 0.000 0.513 580 A N 0.539 123.331 122.820 -0.047 0.000 2.172 580 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 580 A C 2.516 180.100 177.584 -0.001 0.000 1.154 580 A CA 1.264 53.286 52.037 -0.025 0.000 0.701 580 A CB -0.181 18.849 19.000 0.050 0.000 0.789 580 A HN 0.390 nan 8.150 nan 0.000 0.465 581 A N -0.165 122.654 122.820 -0.002 0.000 1.948 581 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 581 A C 2.348 179.924 177.584 -0.013 0.000 1.177 581 A CA 2.831 54.868 52.037 0.000 0.000 0.636 581 A CB -0.775 18.224 19.000 -0.001 0.000 0.815 581 A HN 0.806 nan 8.150 nan 0.000 0.449 582 T N -5.834 108.705 114.554 -0.025 0.000 3.125 582 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 582 T C 0.271 174.941 174.700 -0.051 0.000 0.981 582 T CA 0.543 62.624 62.100 -0.033 0.000 1.069 582 T CB 0.178 69.030 68.868 -0.025 0.000 1.091 582 T HN 0.315 nan 8.240 nan 0.000 0.460 583 N N 1.560 120.224 118.700 -0.060 0.000 2.839 583 N HA 0.311 5.051 4.740 -0.000 0.000 0.258 583 N C -2.893 172.545 175.510 -0.121 0.000 1.150 583 N CA -1.423 51.577 53.050 -0.083 0.000 0.957 583 N CB 2.293 40.751 38.487 -0.049 0.000 1.560 583 N HN -0.024 nan 8.380 nan 0.000 0.588 584 P HA 0.211 nan 4.420 nan 0.000 0.245 584 P C 0.112 177.162 177.300 -0.418 0.000 1.206 584 P CA 0.352 63.200 63.100 -0.420 0.000 0.781 584 P CB 0.555 31.768 31.700 -0.811 0.000 0.994 585 I N 1.995 122.452 120.570 -0.187 0.000 2.281 585 I HA 0.147 4.317 4.170 -0.000 0.000 0.293 585 I C 0.341 176.554 176.117 0.159 0.000 1.085 585 I CA -0.809 60.501 61.300 0.017 0.000 1.257 585 I CB 1.086 39.142 38.000 0.093 0.000 1.430 585 I HN -0.223 nan 8.210 nan 0.000 0.489 586 V N 4.616 124.635 119.914 0.174 0.000 2.823 586 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 586 V C -2.802 173.247 176.094 -0.075 0.000 1.072 586 V CA -2.825 59.534 62.300 0.098 0.000 0.937 586 V CB 1.653 33.469 31.823 -0.011 0.000 1.013 586 V HN 0.325 nan 8.190 nan 0.000 0.430 587 P HA 0.413 nan 4.420 nan 0.000 0.268 587 P C -0.860 176.233 177.300 -0.345 0.000 1.205 587 P CA 0.052 62.710 63.100 -0.737 0.000 0.771 587 P CB 0.359 31.747 31.700 -0.520 0.000 0.858 588 R N 2.371 122.683 120.500 -0.312 0.000 2.605 588 R HA 0.559 4.899 4.340 -0.000 0.000 0.291 588 R C -1.001 175.219 176.300 -0.134 0.000 1.226 588 R CA -0.543 55.461 56.100 -0.159 0.000 0.981 588 R CB 0.725 30.969 30.300 -0.093 0.000 1.215 588 R HN 0.525 nan 8.270 nan 0.000 0.428 589 A N 2.056 124.810 122.820 -0.110 0.000 2.540 589 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 589 A C 1.388 178.941 177.584 -0.053 0.000 1.061 589 A CA 1.168 53.160 52.037 -0.076 0.000 0.758 589 A CB -0.105 18.861 19.000 -0.058 0.000 0.991 589 A HN 1.418 nan 8.150 nan 0.000 0.502 590 G N 0.883 109.658 108.800 -0.042 0.000 2.179 590 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 590 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 590 G C 0.615 175.490 174.900 -0.042 0.000 0.977 590 G CA 0.801 45.881 45.100 -0.033 0.000 0.641 590 G HN 1.584 nan 8.290 nan 0.000 0.533 591 S N -0.462 115.207 115.700 -0.051 0.000 2.745 591 S HA 0.825 5.295 4.470 -0.000 0.000 0.292 591 S C -0.056 174.485 174.600 -0.099 0.000 1.133 591 S CA -0.103 58.065 58.200 -0.054 0.000 0.998 591 S CB 1.138 64.317 63.200 -0.035 0.000 1.087 591 S HN 0.434 nan 8.310 nan 0.000 0.551 592 K N 1.058 121.366 120.400 -0.153 0.000 2.508 592 K HA 0.469 4.789 4.320 -0.000 0.000 0.260 592 K C -1.306 175.094 176.600 -0.334 0.000 0.949 592 K CA -0.531 55.547 56.287 -0.349 0.000 0.834 592 K CB 2.157 34.176 32.500 -0.802 0.000 1.365 592 K HN 0.602 nan 8.250 nan 0.000 0.437 593 M N 2.152 121.516 119.600 -0.393 0.000 2.457 593 M HA 0.465 4.945 4.480 -0.000 0.000 0.300 593 M C -1.756 174.312 176.300 -0.386 0.000 1.141 593 M CA -0.553 54.602 55.300 -0.242 0.000 0.901 593 M CB 1.531 34.061 32.600 -0.117 0.000 1.687 593 M HN 0.612 nan 8.290 nan 0.000 0.449 594 W N 2.903 124.179 121.300 -0.040 0.000 2.606 594 W HA 0.368 5.028 4.660 0.000 0.000 0.332 594 W C -1.063 175.470 176.519 0.023 0.000 1.052 594 W CA -0.603 56.849 57.345 0.177 0.000 1.223 594 W CB 1.031 30.756 29.460 0.442 0.000 1.383 594 W HN 0.577 nan 8.180 nan 0.000 0.524 595 Y N 1.161 121.634 120.300 0.288 0.000 2.397 595 Y HA 0.027 4.577 4.550 -0.000 0.000 0.335 595 Y C 1.828 177.836 175.900 0.180 0.000 1.213 595 Y CA 0.255 58.339 58.100 -0.027 0.000 1.391 595 Y CB 0.656 38.711 38.460 -0.676 0.000 1.293 595 Y HN 0.390 nan 8.280 nan 0.000 0.557 596 R N 0.991 121.609 120.500 0.197 0.000 2.115 596 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 596 R C -0.859 175.054 176.300 -0.645 0.000 1.111 596 R CA 1.102 57.057 56.100 -0.242 0.000 0.976 596 R CB 0.084 30.064 30.300 -0.533 0.000 0.870 596 R HN 0.501 nan 8.270 nan 0.000 0.445 597 F N -0.699 119.154 119.950 -0.162 0.000 2.518 597 F HA 0.378 4.905 4.527 -0.000 0.000 0.323 597 F C -1.046 174.370 175.800 -0.640 0.000 1.129 597 F CA -0.966 56.755 58.000 -0.465 0.000 0.920 597 F CB 1.498 39.855 39.000 -1.071 0.000 1.160 597 F HN -0.198 nan 8.300 nan 0.000 0.440 598 Y N 0.984 121.322 120.300 0.062 0.000 2.446 598 Y HA 0.236 4.786 4.550 -0.000 0.000 0.345 598 Y C 0.179 176.312 175.900 0.389 0.000 0.984 598 Y CA -1.159 57.071 58.100 0.217 0.000 1.058 598 Y CB 1.301 39.968 38.460 0.345 0.000 1.220 598 Y HN 0.522 nan 8.280 nan 0.000 0.455 599 D N 2.820 123.574 120.400 0.591 0.000 2.458 599 D HA -0.012 4.628 4.640 -0.000 0.000 0.243 599 D C 0.950 177.385 176.300 0.224 0.000 1.146 599 D CA 0.437 54.655 54.000 0.363 0.000 0.877 599 D CB 1.052 41.982 40.800 0.216 0.000 1.176 599 D HN 0.708 nan 8.370 nan 0.000 0.461 600 L N 3.926 125.181 121.223 0.054 0.000 2.079 600 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 600 L C 2.078 179.096 176.870 0.247 0.000 1.081 600 L CA 0.980 55.753 54.840 -0.111 0.000 0.752 600 L CB -0.293 41.461 42.059 -0.509 0.000 0.896 600 L HN 0.480 nan 8.230 nan 0.000 0.433 601 N N -1.506 117.320 118.700 0.210 0.000 2.432 601 N HA -0.036 4.704 4.740 -0.000 0.000 0.174 601 N C 1.750 177.354 175.510 0.157 0.000 1.037 601 N CA 1.611 54.795 53.050 0.223 0.000 0.892 601 N CB 0.246 38.834 38.487 0.168 0.000 1.049 601 N HN 0.365 nan 8.380 nan 0.000 0.442 602 T N -2.805 111.826 114.554 0.130 0.000 3.040 602 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 602 T C 0.573 175.348 174.700 0.124 0.000 1.058 602 T CA -0.086 62.069 62.100 0.092 0.000 0.988 602 T CB 0.183 69.073 68.868 0.037 0.000 0.993 602 T HN -0.024 nan 8.240 nan 0.000 0.519 603 N N 0.710 119.535 118.700 0.209 0.000 2.741 603 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 603 N C -0.096 175.603 175.510 0.314 0.000 1.112 603 N CA 0.538 53.763 53.050 0.291 0.000 0.750 603 N CB -1.279 37.326 38.487 0.198 0.000 1.119 603 N HN 0.658 nan 8.380 nan 0.000 0.561 604 R N 0.113 120.738 120.500 0.209 0.000 2.298 604 R HA 0.469 4.809 4.340 -0.000 0.000 0.310 604 R C 0.783 177.085 176.300 0.003 0.000 1.068 604 R CA 0.238 56.380 56.100 0.070 0.000 0.957 604 R CB 0.427 30.703 30.300 -0.040 0.000 1.003 604 R HN 0.212 nan 8.270 nan 0.000 0.454 605 G N 4.070 112.564 108.800 -0.509 0.000 2.380 605 G HA2 0.287 4.247 3.960 -0.000 0.000 0.242 605 G HA3 0.287 4.247 3.960 -0.000 0.000 0.242 605 G C -0.733 173.693 174.900 -0.790 0.000 1.298 605 G CA -0.237 44.070 45.100 -1.321 0.000 0.878 605 G HN 0.596 nan 8.290 nan 0.000 0.542 606 F N 0.456 119.929 119.950 -0.795 0.000 2.664 606 F HA 0.853 5.380 4.527 -0.000 0.000 0.317 606 F C -1.591 173.596 175.800 -1.023 0.000 1.108 606 F CA -2.394 55.092 58.000 -0.858 0.000 0.957 606 F CB 1.318 40.021 39.000 -0.495 0.000 1.365 606 F HN 0.325 nan 8.300 nan 0.000 0.475 607 F N 0.425 120.190 119.950 -0.308 0.000 2.598 607 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 607 F C 0.312 175.588 175.800 -0.874 0.000 1.057 607 F CA -0.889 56.655 58.000 -0.759 0.000 0.957 607 F CB 1.772 40.009 39.000 -1.270 0.000 1.278 607 F HN 0.774 nan 8.300 nan 0.000 0.484 608 S N -0.694 114.678 115.700 -0.546 0.000 2.911 608 S HA 0.727 5.197 4.470 -0.000 0.000 0.319 608 S C -2.018 172.656 174.600 0.123 0.000 1.154 608 S CA -0.294 57.842 58.200 -0.108 0.000 0.857 608 S CB 1.886 65.151 63.200 0.108 0.000 1.279 608 S HN 0.735 nan 8.310 nan 0.000 0.593 609 D N -1.109 119.477 120.400 0.309 0.000 2.779 609 D HA 0.378 5.018 4.640 -0.000 0.000 0.331 609 D C 0.206 176.661 176.300 0.258 0.000 1.331 609 D CA -0.462 53.702 54.000 0.274 0.000 0.866 609 D CB 0.841 41.790 40.800 0.248 0.000 1.409 609 D HN 0.440 nan 8.370 nan 0.000 0.486 610 R N 0.024 120.635 120.500 0.185 0.000 2.189 610 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 610 R C 0.682 177.061 176.300 0.131 0.000 1.092 610 R CA 1.349 57.563 56.100 0.191 0.000 0.989 610 R CB -0.116 30.260 30.300 0.127 0.000 0.876 610 R HN 0.385 nan 8.270 nan 0.000 0.457 611 D N -0.617 119.843 120.400 0.099 0.000 2.349 611 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 611 D C 1.123 177.461 176.300 0.064 0.000 1.029 611 D CA 0.764 54.802 54.000 0.063 0.000 0.879 611 D CB -0.098 40.721 40.800 0.032 0.000 0.906 611 D HN 0.228 nan 8.370 nan 0.000 0.528 612 G N 0.318 109.173 108.800 0.092 0.000 2.155 612 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 612 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 612 G C 0.424 175.356 174.900 0.055 0.000 0.983 612 G CA 0.654 45.790 45.100 0.060 0.000 0.676 612 G HN 0.824 nan 8.290 nan 0.000 0.528 613 S N -1.050 114.713 115.700 0.105 0.000 2.614 613 S HA 0.633 5.103 4.470 -0.000 0.000 0.265 613 S C 0.024 174.710 174.600 0.143 0.000 1.303 613 S CA 0.290 58.562 58.200 0.119 0.000 1.000 613 S CB 2.153 65.434 63.200 0.136 0.000 0.935 613 S HN 0.710 nan 8.310 nan 0.000 0.551 614 K N 0.834 121.268 120.400 0.058 0.000 2.463 614 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 614 K C -1.504 174.971 176.600 -0.207 0.000 0.942 614 K CA -0.813 55.354 56.287 -0.199 0.000 0.814 614 K CB 0.760 33.011 32.500 -0.415 0.000 1.122 614 K HN 0.744 nan 8.250 nan 0.000 0.425 615 F N 0.883 120.531 119.950 -0.503 0.000 2.745 615 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 615 F C -1.016 174.390 175.800 -0.658 0.000 1.155 615 F CA -0.960 56.693 58.000 -0.578 0.000 0.937 615 F CB 0.697 39.591 39.000 -0.177 0.000 1.361 615 F HN 0.334 nan 8.300 nan 0.000 0.472 616 Y N -1.006 119.506 120.300 0.355 0.000 2.588 616 Y HA 0.326 4.876 4.550 0.000 0.000 0.247 616 Y C -0.375 175.797 175.900 0.453 0.000 1.157 616 Y CA -0.679 57.584 58.100 0.273 0.000 1.215 616 Y CB 0.593 39.118 38.460 0.107 0.000 1.245 616 Y HN 0.584 nan 8.280 nan 0.000 0.534 617 D N 0.756 121.486 120.400 0.549 0.000 2.505 617 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 617 D C 0.563 176.921 176.300 0.097 0.000 1.164 617 D CA -0.232 53.951 54.000 0.305 0.000 0.870 617 D CB 1.141 42.067 40.800 0.210 0.000 1.160 617 D HN 0.260 nan 8.370 nan 0.000 0.549 618 I N 2.892 123.239 120.570 -0.373 0.000 2.756 618 I HA -0.193 3.977 4.170 -0.000 0.000 0.262 618 I C 1.809 177.760 176.117 -0.277 0.000 1.225 618 I CA 1.354 62.197 61.300 -0.761 0.000 1.472 618 I CB 0.250 37.596 38.000 -1.091 0.000 1.094 618 I HN 0.511 nan 8.210 nan 0.000 0.454 619 T N -2.486 111.985 114.554 -0.138 0.000 3.072 619 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 619 T C 1.532 176.179 174.700 -0.089 0.000 1.127 619 T CA 0.739 62.785 62.100 -0.089 0.000 1.107 619 T CB -0.211 68.626 68.868 -0.051 0.000 0.910 619 T HN 0.484 nan 8.240 nan 0.000 0.513 620 Q N -0.131 119.614 119.800 -0.091 0.000 2.432 620 Q HA 0.297 4.637 4.340 -0.000 0.000 0.205 620 Q C 0.887 176.693 176.000 -0.324 0.000 0.945 620 Q CA 0.038 55.704 55.803 -0.228 0.000 0.924 620 Q CB -0.028 28.486 28.738 -0.372 0.000 1.016 620 Q HN 0.591 nan 8.270 nan 0.000 0.503 621 M N 1.522 121.035 119.600 -0.144 0.000 2.242 621 M HA 0.076 4.556 4.480 -0.000 0.000 0.344 621 M C 0.114 176.365 176.300 -0.081 0.000 1.140 621 M CA -0.233 55.026 55.300 -0.069 0.000 1.160 621 M CB 0.838 33.419 32.600 -0.032 0.000 1.491 621 M HN 0.039 nan 8.290 nan 0.000 0.459 622 S N 3.543 119.214 115.700 -0.049 0.000 2.558 622 S HA -0.048 4.422 4.470 -0.000 0.000 0.291 622 S C 0.835 175.435 174.600 0.001 0.000 1.306 622 S CA -0.580 57.606 58.200 -0.024 0.000 1.056 622 S CB 0.598 63.797 63.200 -0.001 0.000 0.836 622 S HN 0.817 nan 8.310 nan 0.000 0.504 623 L N 1.484 122.708 121.223 0.000 0.000 2.042 623 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 623 L C 2.638 179.536 176.870 0.046 0.000 1.076 623 L CA 2.287 57.137 54.840 0.017 0.000 0.749 623 L CB -1.040 41.025 42.059 0.010 0.000 0.893 623 L HN 0.987 nan 8.230 nan 0.000 0.432 624 E N -0.544 119.682 120.200 0.043 0.000 2.106 624 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 624 E C 2.165 178.817 176.600 0.087 0.000 0.984 624 E CA 0.839 57.273 56.400 0.056 0.000 0.806 624 E CB 0.022 29.745 29.700 0.038 0.000 0.750 624 E HN 0.413 nan 8.360 nan 0.000 0.458 625 R N 0.297 120.854 120.500 0.096 0.000 2.119 625 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 625 R C 2.445 178.990 176.300 0.408 0.000 1.088 625 R CA 0.692 56.903 56.100 0.184 0.000 0.984 625 R CB -0.528 29.863 30.300 0.153 0.000 0.884 625 R HN 0.181 nan 8.270 nan 0.000 0.447 626 R N 0.617 121.266 120.500 0.249 0.000 2.090 626 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 626 R C 1.820 178.307 176.300 0.312 0.000 1.110 626 R CA 1.945 58.205 56.100 0.267 0.000 0.973 626 R CB -0.023 30.312 30.300 0.059 0.000 0.869 626 R HN 0.276 nan 8.270 nan 0.000 0.440 627 T N -3.955 110.722 114.554 0.205 0.000 3.035 627 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 627 T C 1.691 176.498 174.700 0.178 0.000 1.078 627 T CA 0.666 62.865 62.100 0.166 0.000 1.132 627 T CB 0.477 69.405 68.868 0.100 0.000 0.900 627 T HN 0.294 nan 8.240 nan 0.000 0.480 628 G N -0.706 108.210 108.800 0.194 0.000 3.088 628 G HA2 0.335 4.295 3.960 -0.000 0.000 0.217 628 G HA3 0.335 4.295 3.960 -0.000 0.000 0.217 628 G C -0.344 174.681 174.900 0.208 0.000 1.159 628 G CA -0.240 44.956 45.100 0.160 0.000 0.760 628 G HN 0.542 nan 8.290 nan 0.000 0.550 629 Y N 1.077 121.414 120.300 0.061 0.000 2.513 629 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 629 Y C -0.602 175.207 175.900 -0.151 0.000 1.055 629 Y CA -1.500 56.530 58.100 -0.117 0.000 1.020 629 Y CB 1.755 40.038 38.460 -0.295 0.000 1.301 629 Y HN 0.042 nan 8.280 nan 0.000 0.453 630 S N 2.841 118.244 115.700 -0.495 0.000 2.499 630 S HA 0.197 4.667 4.470 -0.000 0.000 0.279 630 S C -0.544 173.690 174.600 -0.611 0.000 1.219 630 S CA -0.642 57.338 58.200 -0.367 0.000 1.062 630 S CB 0.808 63.776 63.200 -0.387 0.000 0.978 630 S HN 0.814 nan 8.310 nan 0.000 0.489 631 W N 2.024 123.266 121.300 -0.097 0.000 3.127 631 W HA 0.514 5.174 4.660 0.000 0.000 0.344 631 W C 1.078 177.591 176.519 -0.011 0.000 1.151 631 W CA -0.086 57.377 57.345 0.196 0.000 1.765 631 W CB 0.532 30.362 29.460 0.618 0.000 1.085 631 W HN 1.030 nan 8.180 nan 0.000 0.596 632 G N -0.798 107.714 108.800 -0.480 0.000 2.495 632 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 632 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 632 G C -0.857 173.553 174.900 -0.817 0.000 1.397 632 G CA -0.005 44.857 45.100 -0.396 0.000 0.790 632 G HN 0.185 nan 8.290 nan 0.000 0.486 633 G N -1.429 106.881 108.800 -0.817 0.000 2.340 633 G HA2 0.449 4.409 3.960 -0.000 0.000 0.299 633 G HA3 0.449 4.409 3.960 -0.000 0.000 0.299 633 G C -0.194 174.386 174.900 -0.532 0.000 1.291 633 G CA 0.056 44.686 45.100 -0.782 0.000 0.841 633 G HN 1.393 nan 8.290 nan 0.000 0.500 634 N N -0.340 118.206 118.700 -0.257 0.000 2.484 634 N HA 0.124 4.864 4.740 -0.000 0.000 0.245 634 N C 0.616 176.116 175.510 -0.017 0.000 1.184 634 N CA -0.250 52.851 53.050 0.085 0.000 0.884 634 N CB -0.076 38.458 38.487 0.077 0.000 1.182 634 N HN 0.429 nan 8.380 nan 0.000 0.493 635 Y N 0.488 120.809 120.300 0.036 0.000 2.181 635 Y HA 0.008 4.558 4.550 -0.000 0.000 0.288 635 Y C 2.575 178.055 175.900 -0.700 0.000 1.146 635 Y CA 1.173 59.130 58.100 -0.238 0.000 1.164 635 Y CB -0.877 37.555 38.460 -0.046 0.000 0.982 635 Y HN 0.362 nan 8.280 nan 0.000 0.515 636 G N -1.364 106.573 108.800 -1.438 0.000 2.484 636 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 636 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 636 G C 1.677 176.057 174.900 -0.867 0.000 1.130 636 G CA 1.175 45.291 45.100 -1.639 0.000 0.784 636 G HN 0.350 nan 8.290 nan 0.000 0.543 637 T N 1.760 115.966 114.554 -0.580 0.000 2.665 637 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 637 T C 2.905 177.531 174.700 -0.124 0.000 1.035 637 T CA 2.119 64.133 62.100 -0.143 0.000 1.151 637 T CB -0.419 68.452 68.868 0.004 0.000 0.862 637 T HN 0.556 nan 8.240 nan 0.000 0.438 638 S N 1.126 116.733 115.700 -0.156 0.000 2.368 638 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 638 S C 2.047 176.608 174.600 -0.065 0.000 1.030 638 S CA 0.858 59.004 58.200 -0.090 0.000 0.999 638 S CB -0.626 62.519 63.200 -0.092 0.000 0.844 638 S HN 0.324 nan 8.310 nan 0.000 0.459 639 I N 1.582 122.051 120.570 -0.168 0.000 2.500 639 I HA 0.135 4.305 4.170 -0.000 0.000 0.252 639 I C 2.056 178.175 176.117 0.004 0.000 1.142 639 I CA 0.542 61.794 61.300 -0.080 0.000 1.451 639 I CB -0.311 37.543 38.000 -0.243 0.000 1.093 639 I HN 0.304 nan 8.210 nan 0.000 0.430 640 I N 0.275 120.817 120.570 -0.046 0.000 2.252 640 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 640 I C 2.069 178.226 176.117 0.066 0.000 1.102 640 I CA 1.620 62.950 61.300 0.050 0.000 1.385 640 I CB -0.541 37.508 38.000 0.082 0.000 1.064 640 I HN 0.301 nan 8.210 nan 0.000 0.414 641 N N 0.265 119.000 118.700 0.059 0.000 2.120 641 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 641 N C 1.878 177.454 175.510 0.111 0.000 1.024 641 N CA 1.058 54.153 53.050 0.074 0.000 0.852 641 N CB -0.144 38.380 38.487 0.063 0.000 1.003 641 N HN 0.184 nan 8.380 nan 0.000 0.424 642 F N 1.996 121.929 119.950 -0.029 0.000 2.146 642 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 642 F C 2.269 178.055 175.800 -0.022 0.000 1.096 642 F CA 0.912 58.889 58.000 -0.038 0.000 1.275 642 F CB -0.542 38.425 39.000 -0.055 0.000 1.008 642 F HN -0.054 nan 8.300 nan 0.000 0.480 643 A N -0.017 122.742 122.820 -0.102 0.000 1.933 643 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 643 A C 2.111 179.653 177.584 -0.071 0.000 1.175 643 A CA 1.834 53.798 52.037 -0.121 0.000 0.628 643 A CB -1.004 18.043 19.000 0.078 0.000 0.814 643 A HN 0.528 nan 8.150 nan 0.000 0.444 644 Q N 0.532 120.325 119.800 -0.012 0.000 2.050 644 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 644 Q C 1.976 177.970 176.000 -0.010 0.000 0.980 644 Q CA 2.523 58.337 55.803 0.018 0.000 0.840 644 Q CB -0.429 28.334 28.738 0.041 0.000 0.898 644 Q HN 0.647 nan 8.270 nan 0.000 0.424 645 K N -0.373 119.993 120.400 -0.056 0.000 2.063 645 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 645 K C 1.472 178.053 176.600 -0.031 0.000 1.048 645 K CA 1.787 58.047 56.287 -0.045 0.000 0.928 645 K CB -0.118 32.333 32.500 -0.082 0.000 0.713 645 K HN 0.313 nan 8.250 nan 0.000 0.442 646 V N -2.743 117.042 119.914 -0.215 0.000 3.514 646 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 646 V C 0.675 176.750 176.094 -0.032 0.000 1.346 646 V CA 0.303 62.489 62.300 -0.189 0.000 1.156 646 V CB -0.242 31.250 31.823 -0.552 0.000 1.029 646 V HN 0.418 nan 8.190 nan 0.000 0.428 647 G N 0.031 108.853 108.800 0.038 0.000 2.176 647 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 647 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 647 G C 0.009 175.059 174.900 0.249 0.000 1.024 647 G CA 0.666 45.836 45.100 0.116 0.000 0.755 647 G HN 0.598 nan 8.290 nan 0.000 0.507 648 Y N -0.624 119.649 120.300 -0.045 0.000 2.493 648 Y HA 0.569 5.119 4.550 -0.000 0.000 0.275 648 Y C 1.533 177.444 175.900 0.018 0.000 1.183 648 Y CA -0.385 57.705 58.100 -0.016 0.000 1.258 648 Y CB 0.210 38.651 38.460 -0.031 0.000 1.108 648 Y HN 0.344 nan 8.280 nan 0.000 0.521 649 L N 0.000 121.312 121.223 0.148 0.000 2.949 649 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 649 L CA 0.000 54.907 54.840 0.111 0.000 0.813 649 L CB 0.000 42.126 42.059 0.112 0.000 0.961 649 L HN 0.000 nan 8.230 nan 0.000 0.502