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 1q4k_1_B DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAGANITPR EGDELARLPY LRTWFRTRSA DATA SEQUENCE IILHLSNGSV QINFFQDHTK LILCPLMAAV TYIDEKRDFR TYRLSLLEEY DATA SEQUENCE GCCKELASRL RYARTMVDKL LSSR 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.146 176.300 -0.257 0.000 2.045 371 D CA 0.000 53.912 54.000 -0.146 0.000 0.868 371 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 372 C N 0.134 119.353 119.300 -0.134 0.000 5.319 372 C HA -0.268 4.181 4.460 -0.019 0.000 0.239 372 C C 1.934 176.893 174.990 -0.051 0.000 1.472 372 C CA 1.443 60.405 59.018 -0.093 0.000 1.403 372 C CB -2.394 25.287 27.740 -0.099 0.000 2.126 372 C HN 0.740 nan 8.230 nan 0.000 0.613 373 H N -0.035 119.054 119.070 0.030 0.000 2.290 373 H HA -0.121 4.431 4.556 -0.007 0.000 0.298 373 H C 2.058 177.398 175.328 0.019 0.000 1.087 373 H CA 2.226 58.285 56.048 0.017 0.000 1.291 373 H CB -0.137 29.626 29.762 0.002 0.000 1.369 373 H HN 0.540 nan 8.280 nan 0.000 0.492 374 L N 0.220 121.549 121.223 0.176 0.000 2.056 374 L HA -0.192 4.136 4.340 -0.019 0.000 0.207 374 L C 2.762 179.679 176.870 0.078 0.000 1.078 374 L CA 1.281 56.197 54.840 0.125 0.000 0.749 374 L CB -0.434 41.722 42.059 0.162 0.000 0.901 374 L HN 0.409 nan 8.230 nan 0.000 0.433 375 S N -0.754 114.982 115.700 0.059 0.000 2.370 375 S HA -0.237 4.221 4.470 -0.019 0.000 0.226 375 S C 1.600 176.223 174.600 0.038 0.000 1.033 375 S CA 1.538 59.759 58.200 0.034 0.000 1.011 375 S CB -0.544 62.666 63.200 0.016 0.000 0.852 375 S HN 0.366 nan 8.310 nan 0.000 0.457 376 D N 1.395 121.824 120.400 0.048 0.000 2.117 376 D HA -0.070 4.559 4.640 -0.019 0.000 0.197 376 D C 1.893 178.228 176.300 0.057 0.000 0.987 376 D CA 1.468 55.500 54.000 0.053 0.000 0.829 376 D CB -0.418 40.422 40.800 0.068 0.000 0.961 376 D HN 0.563 nan 8.370 nan 0.000 0.460 377 M N -0.024 119.612 119.600 0.061 0.000 2.132 377 M HA -0.128 4.340 4.480 -0.019 0.000 0.263 377 M C 1.982 178.313 176.300 0.052 0.000 1.065 377 M CA 1.060 56.390 55.300 0.050 0.000 1.122 377 M CB -0.000 32.623 32.600 0.038 0.000 1.365 377 M HN 0.040 nan 8.290 nan 0.000 0.411 378 L N 0.941 122.195 121.223 0.051 0.000 2.042 378 L HA -0.236 4.092 4.340 -0.019 0.000 0.210 378 L C 2.441 179.355 176.870 0.073 0.000 1.076 378 L CA 2.487 57.358 54.840 0.051 0.000 0.749 378 L CB -0.954 41.123 42.059 0.031 0.000 0.893 378 L HN 0.632 nan 8.230 nan 0.000 0.432 379 Q N -0.757 119.083 119.800 0.066 0.000 2.079 379 Q HA -0.245 4.083 4.340 -0.019 0.000 0.200 379 Q C 2.163 178.220 176.000 0.095 0.000 0.974 379 Q CA 2.038 57.894 55.803 0.088 0.000 0.840 379 Q CB -0.344 28.429 28.738 0.059 0.000 0.898 379 Q HN 0.660 nan 8.270 nan 0.000 0.430 380 Q N -0.111 119.729 119.800 0.066 0.000 2.119 380 Q HA -0.053 4.275 4.340 -0.019 0.000 0.201 380 Q C 2.071 178.098 176.000 0.046 0.000 0.972 380 Q CA 1.532 57.365 55.803 0.050 0.000 0.847 380 Q CB -0.013 28.751 28.738 0.044 0.000 0.903 380 Q HN 0.410 nan 8.270 nan 0.000 0.433 381 L N -0.933 120.326 121.223 0.060 0.000 2.131 381 L HA -0.139 4.190 4.340 -0.019 0.000 0.206 381 L C 2.358 179.266 176.870 0.062 0.000 1.087 381 L CA 0.974 55.846 54.840 0.052 0.000 0.767 381 L CB -0.294 41.800 42.059 0.058 0.000 0.917 381 L HN 0.295 nan 8.230 nan 0.000 0.441 382 H N 0.180 119.253 119.070 0.006 0.000 2.321 382 H HA -0.148 4.395 4.556 -0.021 0.000 0.300 382 H C 2.330 177.658 175.328 -0.001 0.000 1.087 382 H CA 1.831 57.880 56.048 0.002 0.000 1.319 382 H CB -0.019 29.744 29.762 0.002 0.000 1.379 382 H HN 0.253 nan 8.280 nan 0.000 0.501 383 S N -0.110 115.530 115.700 -0.100 0.000 2.353 383 S HA -0.212 4.247 4.470 -0.019 0.000 0.222 383 S C 2.361 176.873 174.600 -0.147 0.000 1.035 383 S CA 1.306 59.411 58.200 -0.157 0.000 1.025 383 S CB -1.155 62.018 63.200 -0.046 0.000 0.902 383 S HN 0.318 nan 8.310 nan 0.000 0.440 384 V N 3.386 123.251 119.914 -0.081 0.000 2.295 384 V HA -0.200 3.909 4.120 -0.019 0.000 0.246 384 V C 1.910 177.954 176.094 -0.084 0.000 1.049 384 V CA 2.129 64.388 62.300 -0.068 0.000 1.024 384 V CB -0.932 30.868 31.823 -0.038 0.000 0.648 384 V HN 0.397 nan 8.190 nan 0.000 0.447 385 N N 0.789 119.440 118.700 -0.082 0.000 2.309 385 N HA -0.050 4.678 4.740 -0.019 0.000 0.182 385 N C 1.721 177.165 175.510 -0.109 0.000 1.018 385 N CA 1.522 54.529 53.050 -0.072 0.000 0.876 385 N CB -0.574 37.898 38.487 -0.026 0.000 0.972 385 N HN 0.598 nan 8.380 nan 0.000 0.434 386 A N 0.524 123.221 122.820 -0.206 0.000 2.014 386 A HA -0.066 4.243 4.320 -0.019 0.000 0.218 386 A C 2.210 179.715 177.584 -0.132 0.000 1.163 386 A CA 1.496 53.401 52.037 -0.220 0.000 0.652 386 A CB -0.531 18.214 19.000 -0.425 0.000 0.808 386 A HN 0.399 nan 8.150 nan 0.000 0.449 387 S N -0.580 115.049 115.700 -0.118 0.000 2.561 387 S HA 0.023 4.482 4.470 -0.019 0.000 0.225 387 S C 0.539 175.099 174.600 -0.066 0.000 0.977 387 S CA 0.573 58.723 58.200 -0.084 0.000 0.926 387 S CB -0.576 62.576 63.200 -0.080 0.000 0.769 387 S HN 0.500 nan 8.310 nan 0.000 0.533 388 K N 1.091 121.452 120.400 -0.065 0.000 3.939 388 K HA -0.085 4.223 4.320 -0.019 0.000 0.281 388 K C -2.174 174.396 176.600 -0.051 0.000 0.981 388 K CA 0.589 56.845 56.287 -0.052 0.000 0.833 388 K CB -1.404 31.071 32.500 -0.042 0.000 1.501 388 K HN 0.423 nan 8.250 nan 0.000 0.445 389 P HA -0.170 nan 4.420 nan 0.000 0.226 389 P C 0.871 178.136 177.300 -0.059 0.000 1.153 389 P CA 1.411 64.475 63.100 -0.060 0.000 0.777 389 P CB 0.216 31.870 31.700 -0.075 0.000 0.794 390 S N -1.550 114.116 115.700 -0.058 0.000 2.575 390 S HA 0.113 4.572 4.470 -0.019 0.000 0.215 390 S C 0.864 175.441 174.600 -0.038 0.000 0.966 390 S CA -0.182 57.986 58.200 -0.053 0.000 0.911 390 S CB -0.474 62.690 63.200 -0.060 0.000 0.780 390 S HN 0.148 nan 8.310 nan 0.000 0.514 391 E N 1.710 121.889 120.200 -0.034 0.000 2.989 391 E HA 0.314 4.653 4.350 -0.019 0.000 0.224 391 E C -0.468 176.118 176.600 -0.024 0.000 1.175 391 E CA -0.271 56.113 56.400 -0.027 0.000 1.300 391 E CB 0.546 30.231 29.700 -0.026 0.000 1.422 391 E HN 0.326 nan 8.360 nan 0.000 0.439 392 R N -0.609 119.878 120.500 -0.021 0.000 2.854 392 R HA 0.343 4.672 4.340 -0.019 0.000 0.271 392 R C 1.137 177.431 176.300 -0.010 0.000 0.996 392 R CA -0.525 55.566 56.100 -0.016 0.000 0.961 392 R CB 1.516 31.809 30.300 -0.012 0.000 1.182 392 R HN 0.334 nan 8.270 nan 0.000 0.479 393 G N 1.090 109.886 108.800 -0.007 0.000 2.459 393 G HA2 -0.163 3.785 3.960 -0.019 0.000 0.217 393 G HA3 -0.163 3.785 3.960 -0.019 0.000 0.217 393 G C 0.122 175.023 174.900 0.001 0.000 1.183 393 G CA 0.781 45.879 45.100 -0.004 0.000 0.776 393 G HN 0.281 nan 8.290 nan 0.000 0.552 394 L N 1.039 122.267 121.223 0.009 0.000 2.377 394 L HA 0.544 4.873 4.340 -0.019 0.000 0.270 394 L C -0.396 176.491 176.870 0.028 0.000 0.991 394 L CA -0.742 54.108 54.840 0.017 0.000 0.851 394 L CB 1.955 44.028 42.059 0.024 0.000 1.218 394 L HN -0.076 nan 8.230 nan 0.000 0.420 395 V N 5.874 125.797 119.914 0.014 0.000 2.508 395 V HA 0.404 4.513 4.120 -0.019 0.000 0.281 395 V C 0.524 176.629 176.094 0.018 0.000 1.041 395 V CA -0.252 62.057 62.300 0.015 0.000 1.016 395 V CB 0.781 32.596 31.823 -0.013 0.000 0.984 395 V HN 0.609 nan 8.190 nan 0.000 0.478 396 R N 4.078 124.602 120.500 0.040 0.000 2.738 396 R HA 0.184 4.512 4.340 -0.019 0.000 0.280 396 R C 0.883 177.147 176.300 -0.059 0.000 1.456 396 R CA -0.240 55.851 56.100 -0.016 0.000 1.612 396 R CB 0.793 31.087 30.300 -0.009 0.000 1.286 396 R HN 0.798 nan 8.270 nan 0.000 0.660 397 Q N 0.932 120.708 119.800 -0.040 0.000 2.135 397 Q HA -0.207 4.121 4.340 -0.019 0.000 0.204 397 Q C 0.488 176.509 176.000 0.034 0.000 0.981 397 Q CA 1.945 57.715 55.803 -0.054 0.000 0.856 397 Q CB 0.370 29.050 28.738 -0.097 0.000 0.902 397 Q HN 0.368 nan 8.270 nan 0.000 0.425 398 E N 0.133 120.335 120.200 0.004 0.000 2.204 398 E HA -0.165 4.174 4.350 -0.019 0.000 0.194 398 E C 1.751 178.299 176.600 -0.085 0.000 0.989 398 E CA 0.951 57.358 56.400 0.012 0.000 0.824 398 E CB 0.079 29.759 29.700 -0.033 0.000 0.756 398 E HN 0.299 nan 8.360 nan 0.000 0.477 399 E N 0.110 120.145 120.200 -0.275 0.000 2.204 399 E HA -0.065 4.273 4.350 -0.019 0.000 0.194 399 E C 1.661 178.081 176.600 -0.301 0.000 0.989 399 E CA 0.913 57.003 56.400 -0.517 0.000 0.824 399 E CB -0.103 28.774 29.700 -1.371 0.000 0.756 399 E HN 0.273 nan 8.360 nan 0.000 0.477 400 A N 1.019 123.805 122.820 -0.057 0.000 2.238 400 A HA -0.039 4.269 4.320 -0.019 0.000 0.208 400 A C 0.699 178.409 177.584 0.211 0.000 1.177 400 A CA 0.003 52.152 52.037 0.187 0.000 0.804 400 A CB -0.188 18.965 19.000 0.256 0.000 0.823 400 A HN 0.068 nan 8.150 nan 0.000 0.482 401 E N 0.872 121.144 120.200 0.119 0.000 2.376 401 E HA 0.209 4.547 4.350 -0.019 0.000 0.266 401 E C -1.102 175.473 176.600 -0.042 0.000 1.009 401 E CA 0.019 56.395 56.400 -0.040 0.000 0.902 401 E CB 0.520 30.148 29.700 -0.121 0.000 0.972 401 E HN 0.203 nan 8.360 nan 0.000 0.439 402 D N 4.028 124.390 120.400 -0.063 0.000 2.330 402 D HA 0.177 4.806 4.640 -0.019 0.000 0.249 402 D C -2.234 174.042 176.300 -0.039 0.000 1.306 402 D CA -2.117 51.866 54.000 -0.029 0.000 0.956 402 D CB 1.284 42.091 40.800 0.012 0.000 1.261 402 D HN 0.065 nan 8.370 nan 0.000 0.544 403 P HA 0.051 nan 4.420 nan 0.000 0.234 403 P C 1.058 178.361 177.300 0.006 0.000 1.167 403 P CA 0.354 63.444 63.100 -0.016 0.000 0.763 403 P CB 0.289 31.983 31.700 -0.010 0.000 0.835 404 A N -0.963 121.858 122.820 0.003 0.000 2.067 404 A HA -0.138 4.170 4.320 -0.019 0.000 0.219 404 A C 1.758 179.350 177.584 0.012 0.000 1.158 404 A CA 1.166 53.209 52.037 0.009 0.000 0.661 404 A CB -1.417 17.588 19.000 0.009 0.000 0.801 404 A HN 0.280 nan 8.150 nan 0.000 0.452 405 C N -0.021 119.287 119.300 0.012 0.000 2.688 405 C HA 0.423 4.872 4.460 -0.019 0.000 0.297 405 C C 0.822 175.824 174.990 0.020 0.000 1.308 405 C CA -1.143 57.885 59.018 0.018 0.000 1.726 405 C CB -2.126 25.628 27.740 0.023 0.000 1.982 405 C HN 0.488 nan 8.230 nan 0.000 0.604 406 I N 3.206 123.789 120.570 0.022 0.000 2.815 406 I HA 0.066 4.224 4.170 -0.019 0.000 0.291 406 I C -1.933 174.218 176.117 0.056 0.000 1.209 406 I CA -0.830 60.489 61.300 0.031 0.000 1.431 406 I CB 0.485 38.511 38.000 0.044 0.000 1.351 406 I HN -0.007 nan 8.210 nan 0.000 0.585 407 P HA 0.069 nan 4.420 nan 0.000 0.272 407 P C 0.617 177.998 177.300 0.134 0.000 1.223 407 P CA -0.279 62.911 63.100 0.151 0.000 0.784 407 P CB 0.600 32.458 31.700 0.263 0.000 0.923 408 I N -0.088 120.452 120.570 -0.050 0.000 2.286 408 I HA -0.019 4.140 4.170 -0.019 0.000 0.245 408 I C 0.908 176.641 176.117 -0.641 0.000 1.104 408 I CA 1.484 62.534 61.300 -0.417 0.000 1.397 408 I CB -0.895 36.727 38.000 -0.631 0.000 1.072 408 I HN 0.250 nan 8.210 nan 0.000 0.417 409 F N -0.752 119.198 119.950 0.001 0.000 2.565 409 F HA 0.459 4.959 4.527 -0.046 0.000 0.313 409 F C -0.562 175.287 175.800 0.082 0.000 1.091 409 F CA -0.976 56.943 58.000 -0.135 0.000 0.915 409 F CB 1.917 40.848 39.000 -0.114 0.000 1.208 409 F HN 0.054 nan 8.300 nan 0.000 0.453 410 W N 0.625 122.024 121.300 0.164 0.000 3.074 410 W HA 0.770 5.360 4.660 -0.116 0.000 0.332 410 W C -2.481 174.083 176.519 0.075 0.000 1.253 410 W CA -1.411 55.977 57.345 0.072 0.000 1.180 410 W CB 0.166 29.643 29.460 0.028 0.000 1.445 410 W HN 0.273 nan 8.180 nan 0.000 0.573 411 V N 2.657 122.745 119.914 0.289 0.000 2.432 411 V HA 0.172 4.281 4.120 -0.019 0.000 0.271 411 V C 0.400 176.694 176.094 0.333 0.000 1.046 411 V CA 0.346 62.772 62.300 0.210 0.000 0.945 411 V CB 0.856 32.746 31.823 0.112 0.000 0.992 411 V HN 0.834 nan 8.190 nan 0.000 0.471 412 S N 3.705 119.545 115.700 0.233 0.000 2.468 412 S HA 0.265 4.723 4.470 -0.019 0.000 0.226 412 S C 0.429 175.137 174.600 0.181 0.000 1.051 412 S CA 0.427 58.761 58.200 0.223 0.000 0.943 412 S CB 0.218 63.468 63.200 0.085 0.000 0.810 412 S HN 0.785 nan 8.310 nan 0.000 0.509 413 K N 0.301 120.804 120.400 0.172 0.000 2.556 413 K HA 0.453 4.762 4.320 -0.019 0.000 0.274 413 K C -1.633 175.089 176.600 0.203 0.000 0.966 413 K CA -0.903 55.441 56.287 0.094 0.000 0.865 413 K CB 1.962 34.476 32.500 0.024 0.000 1.444 413 K HN 0.302 nan 8.250 nan 0.000 0.433 414 W N -0.390 120.933 121.300 0.038 0.000 3.248 414 W HA 0.614 5.266 4.660 -0.014 0.000 0.311 414 W C -1.666 174.820 176.519 -0.054 0.000 1.258 414 W CA -1.010 56.318 57.345 -0.029 0.000 1.191 414 W CB 0.369 29.776 29.460 -0.089 0.000 1.389 414 W HN 0.362 nan 8.180 nan 0.000 0.561 415 V N 0.055 120.054 119.914 0.142 0.000 2.569 415 V HA 0.312 4.420 4.120 -0.019 0.000 0.301 415 V C -1.025 175.046 176.094 -0.038 0.000 1.044 415 V CA -0.487 61.780 62.300 -0.055 0.000 0.874 415 V CB 1.647 33.296 31.823 -0.290 0.000 1.002 415 V HN 0.570 nan 8.190 nan 0.000 0.424 416 D N 3.643 124.119 120.400 0.127 0.000 2.468 416 D HA 0.279 4.907 4.640 -0.019 0.000 0.218 416 D C -0.414 176.075 176.300 0.314 0.000 1.155 416 D CA -0.062 54.013 54.000 0.125 0.000 0.924 416 D CB 0.143 41.093 40.800 0.249 0.000 1.029 416 D HN 0.712 nan 8.370 nan 0.000 0.515 417 Y N 2.102 122.587 120.300 0.308 0.000 2.724 417 Y HA 0.131 4.674 4.550 -0.011 0.000 0.370 417 Y C 1.756 177.859 175.900 0.338 0.000 0.978 417 Y CA -0.733 57.573 58.100 0.343 0.000 1.443 417 Y CB 0.651 39.392 38.460 0.469 0.000 1.386 417 Y HN 0.249 nan 8.280 nan 0.000 0.557 418 S N 0.311 116.279 115.700 0.447 0.000 2.453 418 S HA -0.161 4.297 4.470 -0.019 0.000 0.231 418 S C 1.794 176.555 174.600 0.269 0.000 1.005 418 S CA 1.265 59.701 58.200 0.394 0.000 0.949 418 S CB -0.143 63.346 63.200 0.481 0.000 0.774 418 S HN 0.757 nan 8.310 nan 0.000 0.510 419 D N 1.255 121.789 120.400 0.223 0.000 2.190 419 D HA -0.167 4.462 4.640 -0.019 0.000 0.200 419 D C 1.284 177.608 176.300 0.039 0.000 0.992 419 D CA 1.377 55.445 54.000 0.114 0.000 0.854 419 D CB -0.038 40.809 40.800 0.080 0.000 0.936 419 D HN 0.314 nan 8.370 nan 0.000 0.462 420 K N -2.629 117.767 120.400 -0.006 0.000 2.618 420 K HA 0.108 4.416 4.320 -0.019 0.000 0.205 420 K C 0.543 177.060 176.600 -0.139 0.000 1.445 420 K CA -0.168 56.039 56.287 -0.134 0.000 1.034 420 K CB 0.932 33.255 32.500 -0.295 0.000 1.209 420 K HN 0.114 nan 8.250 nan 0.000 0.627 421 Y N -0.304 120.181 120.300 0.307 0.000 2.583 421 Y HA 0.313 4.851 4.550 -0.021 0.000 0.270 421 Y C 1.243 177.442 175.900 0.498 0.000 1.113 421 Y CA 0.319 58.675 58.100 0.427 0.000 1.307 421 Y CB 1.141 39.912 38.460 0.518 0.000 1.369 421 Y HN 0.073 nan 8.280 nan 0.000 0.506 422 G N -0.031 109.137 108.800 0.614 0.000 2.352 422 G HA2 0.197 4.145 3.960 -0.019 0.000 0.283 422 G HA3 0.197 4.145 3.960 -0.019 0.000 0.283 422 G C -2.398 172.602 174.900 0.167 0.000 1.308 422 G CA -0.998 44.320 45.100 0.363 0.000 0.892 422 G HN 0.095 nan 8.290 nan 0.000 0.504 423 L N 1.197 122.354 121.223 -0.110 0.000 2.287 423 L HA 0.764 5.092 4.340 -0.019 0.000 0.287 423 L C 0.733 177.255 176.870 -0.581 0.000 1.022 423 L CA 0.043 54.635 54.840 -0.414 0.000 0.814 423 L CB 1.181 42.692 42.059 -0.912 0.000 1.217 423 L HN 1.060 nan 8.230 nan 0.000 0.420 424 G N 3.511 111.822 108.800 -0.815 0.000 2.389 424 G HA2 0.541 4.490 3.960 -0.019 0.000 0.317 424 G HA3 0.541 4.490 3.960 -0.019 0.000 0.317 424 G C -1.637 173.125 174.900 -0.230 0.000 1.137 424 G CA -0.295 44.261 45.100 -0.907 0.000 0.870 424 G HN 0.723 nan 8.290 nan 0.000 0.496 425 Y N -1.566 118.569 120.300 -0.277 0.000 2.638 425 Y HA 0.727 5.297 4.550 0.034 0.000 0.335 425 Y C -0.875 174.973 175.900 -0.087 0.000 1.155 425 Y CA -1.444 56.593 58.100 -0.106 0.000 1.046 425 Y CB 1.575 39.972 38.460 -0.103 0.000 1.303 425 Y HN 0.581 nan 8.280 nan 0.000 0.460 426 Q N 2.052 121.905 119.800 0.089 0.000 2.356 426 Q HA 0.566 4.895 4.340 -0.019 0.000 0.270 426 Q C -2.174 173.882 176.000 0.093 0.000 1.058 426 Q CA -0.968 54.832 55.803 -0.005 0.000 0.802 426 Q CB 2.197 30.933 28.738 -0.004 0.000 1.303 426 Q HN 0.822 nan 8.270 nan 0.000 0.444 427 L N 2.367 123.595 121.223 0.008 0.000 2.375 427 L HA 0.279 4.608 4.340 -0.019 0.000 0.268 427 L C 1.224 177.997 176.870 -0.162 0.000 1.058 427 L CA -0.191 54.626 54.840 -0.039 0.000 0.803 427 L CB 1.108 43.134 42.059 -0.054 0.000 1.212 427 L HN 1.028 nan 8.230 nan 0.000 0.451 428 C N -1.524 117.531 119.300 -0.409 0.000 2.422 428 C HA -0.035 4.413 4.460 -0.019 0.000 0.286 428 C C 1.430 176.219 174.990 -0.336 0.000 1.412 428 C CA 0.298 58.962 59.018 -0.590 0.000 1.786 428 C CB -1.185 25.594 27.740 -1.602 0.000 1.835 428 C HN 0.848 nan 8.230 nan 0.000 0.533 429 D N 0.291 120.581 120.400 -0.182 0.000 2.319 429 D HA -0.026 4.602 4.640 -0.019 0.000 0.230 429 D C 0.468 176.738 176.300 -0.050 0.000 1.094 429 D CA 0.227 54.179 54.000 -0.079 0.000 0.856 429 D CB -0.849 39.988 40.800 0.061 0.000 0.915 429 D HN 0.510 nan 8.370 nan 0.000 0.517 430 N N -0.197 118.461 118.700 -0.071 0.000 2.936 430 N HA -0.190 4.538 4.740 -0.019 0.000 0.236 430 N C 0.026 175.502 175.510 -0.057 0.000 0.930 430 N CA 1.170 54.189 53.050 -0.052 0.000 0.966 430 N CB -1.951 36.517 38.487 -0.032 0.000 1.090 430 N HN 0.576 nan 8.380 nan 0.000 0.592 431 S N -0.183 115.471 115.700 -0.075 0.000 2.584 431 S HA 0.539 4.997 4.470 -0.019 0.000 0.270 431 S C 0.444 174.940 174.600 -0.174 0.000 1.346 431 S CA -0.272 57.853 58.200 -0.124 0.000 1.018 431 S CB 2.113 65.195 63.200 -0.196 0.000 0.899 431 S HN 0.104 nan 8.310 nan 0.000 0.542 432 V N 1.038 120.813 119.914 -0.232 0.000 2.962 432 V HA 0.886 4.995 4.120 -0.019 0.000 0.313 432 V C 0.559 176.339 176.094 -0.524 0.000 1.099 432 V CA -0.088 61.998 62.300 -0.358 0.000 0.971 432 V CB 2.198 33.888 31.823 -0.222 0.000 1.028 432 V HN 1.316 nan 8.190 nan 0.000 0.430 433 G N 0.548 108.757 108.800 -0.984 0.000 2.692 433 G HA2 0.674 4.623 3.960 -0.019 0.000 0.291 433 G HA3 0.674 4.623 3.960 -0.019 0.000 0.291 433 G C -2.012 172.338 174.900 -0.917 0.000 1.423 433 G CA -0.492 44.055 45.100 -0.921 0.000 0.843 433 G HN 0.952 nan 8.290 nan 0.000 0.486 434 V N 0.888 120.473 119.914 -0.548 0.000 2.841 434 V HA 0.790 4.898 4.120 -0.019 0.000 0.310 434 V C -1.589 174.215 176.094 -0.484 0.000 1.090 434 V CA -1.001 60.913 62.300 -0.642 0.000 0.930 434 V CB 1.862 33.093 31.823 -0.987 0.000 1.014 434 V HN 1.000 nan 8.190 nan 0.000 0.425 435 L N 7.254 128.288 121.223 -0.315 0.000 2.301 435 L HA 0.645 4.973 4.340 -0.019 0.000 0.278 435 L C -0.875 175.960 176.870 -0.059 0.000 1.022 435 L CA -0.329 54.456 54.840 -0.092 0.000 0.854 435 L CB 0.135 42.258 42.059 0.107 0.000 1.226 435 L HN 0.601 nan 8.230 nan 0.000 0.429 436 F N 2.747 122.780 119.950 0.139 0.000 2.440 436 F HA 0.241 4.763 4.527 -0.009 0.000 0.323 436 F C 1.701 177.608 175.800 0.177 0.000 1.192 436 F CA -0.215 57.890 58.000 0.174 0.000 1.252 436 F CB 0.405 39.507 39.000 0.170 0.000 1.214 436 F HN 0.480 nan 8.300 nan 0.000 0.578 437 N N 0.785 119.734 118.700 0.414 0.000 2.289 437 N HA -0.147 4.581 4.740 -0.019 0.000 0.184 437 N C 0.974 176.601 175.510 0.196 0.000 1.016 437 N CA 1.121 54.331 53.050 0.267 0.000 0.872 437 N CB -0.547 38.075 38.487 0.224 0.000 0.973 437 N HN 0.544 nan 8.380 nan 0.000 0.433 438 D N -0.297 120.225 120.400 0.202 0.000 2.346 438 D HA 0.043 4.672 4.640 -0.019 0.000 0.248 438 D C -0.261 176.116 176.300 0.128 0.000 1.173 438 D CA 0.032 54.113 54.000 0.135 0.000 0.878 438 D CB -0.388 40.475 40.800 0.105 0.000 0.919 438 D HN -0.132 nan 8.370 nan 0.000 0.513 439 S N -1.456 114.332 115.700 0.147 0.000 3.445 439 S HA -0.199 4.259 4.470 -0.019 0.000 0.319 439 S C 0.628 175.278 174.600 0.084 0.000 1.209 439 S CA 1.167 59.432 58.200 0.108 0.000 0.934 439 S CB -2.506 60.730 63.200 0.060 0.000 0.999 439 S HN 0.877 nan 8.310 nan 0.000 0.582 440 T N -0.098 114.542 114.554 0.143 0.000 2.936 440 T HA 0.783 5.121 4.350 -0.019 0.000 0.282 440 T C -0.280 174.492 174.700 0.119 0.000 1.003 440 T CA -1.063 61.071 62.100 0.056 0.000 1.005 440 T CB 1.590 70.519 68.868 0.102 0.000 1.097 440 T HN 0.399 nan 8.240 nan 0.000 0.532 441 R N 0.490 120.939 120.500 -0.086 0.000 2.808 441 R HA 0.814 5.142 4.340 -0.019 0.000 0.272 441 R C -1.895 174.410 176.300 0.008 0.000 0.995 441 R CA -1.119 54.952 56.100 -0.049 0.000 0.917 441 R CB 1.361 31.593 30.300 -0.114 0.000 1.217 441 R HN 0.611 nan 8.270 nan 0.000 0.471 442 L N 1.564 122.831 121.223 0.074 0.000 2.505 442 L HA 0.501 4.830 4.340 -0.019 0.000 0.266 442 L C -1.681 175.195 176.870 0.011 0.000 0.954 442 L CA -0.728 54.221 54.840 0.182 0.000 0.852 442 L CB 2.014 44.318 42.059 0.409 0.000 1.282 442 L HN 0.539 nan 8.230 nan 0.000 0.403 443 I N 5.339 125.924 120.570 0.026 0.000 2.436 443 I HA 0.436 4.594 4.170 -0.019 0.000 0.289 443 I C -0.798 175.310 176.117 -0.016 0.000 1.010 443 I CA -0.749 60.507 61.300 -0.073 0.000 1.098 443 I CB 1.682 39.625 38.000 -0.094 0.000 1.266 443 I HN 0.474 nan 8.210 nan 0.000 0.434 444 L N 7.829 129.011 121.223 -0.068 0.000 2.287 444 L HA 0.488 4.817 4.340 -0.019 0.000 0.287 444 L C -0.682 176.179 176.870 -0.014 0.000 1.022 444 L CA -0.188 54.666 54.840 0.023 0.000 0.814 444 L CB 0.653 42.714 42.059 0.004 0.000 1.217 444 L HN 0.282 nan 8.230 nan 0.000 0.420 445 Y N 2.740 123.023 120.300 -0.028 0.000 2.385 445 Y HA 0.057 4.601 4.550 -0.008 0.000 0.346 445 Y C 1.636 177.520 175.900 -0.026 0.000 1.270 445 Y CA 0.223 58.305 58.100 -0.029 0.000 1.472 445 Y CB 0.375 38.823 38.460 -0.020 0.000 1.354 445 Y HN 0.775 nan 8.280 nan 0.000 0.611 446 N N 0.247 119.024 118.700 0.127 0.000 2.573 446 N HA -0.164 4.564 4.740 -0.019 0.000 0.187 446 N C 0.616 176.164 175.510 0.063 0.000 1.107 446 N CA 1.283 54.371 53.050 0.063 0.000 0.918 446 N CB -0.660 37.852 38.487 0.041 0.000 0.966 446 N HN 0.716 nan 8.380 nan 0.000 0.448 447 D N -0.865 119.588 120.400 0.088 0.000 2.312 447 D HA 0.026 4.655 4.640 -0.019 0.000 0.211 447 D C 1.402 177.724 176.300 0.037 0.000 0.964 447 D CA 1.088 55.116 54.000 0.047 0.000 0.877 447 D CB -0.694 40.121 40.800 0.025 0.000 0.924 447 D HN 0.386 nan 8.370 nan 0.000 0.515 448 G N 0.292 109.123 108.800 0.052 0.000 2.176 448 G HA2 -0.301 3.647 3.960 -0.019 0.000 0.232 448 G HA3 -0.301 3.647 3.960 -0.019 0.000 0.232 448 G C 0.582 175.502 174.900 0.034 0.000 0.986 448 G CA 0.546 45.667 45.100 0.035 0.000 0.643 448 G HN 0.555 nan 8.290 nan 0.000 0.522 449 D N -0.577 119.848 120.400 0.041 0.000 2.412 449 D HA 0.205 4.833 4.640 -0.019 0.000 0.298 449 D C 1.085 177.411 176.300 0.042 0.000 1.136 449 D CA 0.837 54.855 54.000 0.030 0.000 0.988 449 D CB 0.110 40.914 40.800 0.007 0.000 1.712 449 D HN 0.211 nan 8.370 nan 0.000 0.503 450 S N 1.062 116.777 115.700 0.025 0.000 2.525 450 S HA 0.318 4.776 4.470 -0.019 0.000 0.285 450 S C -0.014 174.693 174.600 0.177 0.000 1.283 450 S CA 0.056 58.243 58.200 -0.022 0.000 1.072 450 S CB 0.384 63.392 63.200 -0.320 0.000 0.867 450 S HN 0.208 nan 8.310 nan 0.000 0.492 451 L N 2.720 124.051 121.223 0.180 0.000 2.319 451 L HA 0.610 4.938 4.340 -0.019 0.000 0.267 451 L C -0.070 177.010 176.870 0.351 0.000 1.011 451 L CA -0.668 54.329 54.840 0.262 0.000 0.818 451 L CB 1.752 43.918 42.059 0.178 0.000 1.316 451 L HN 0.541 nan 8.230 nan 0.000 0.432 452 Q N 1.186 121.195 119.800 0.348 0.000 2.285 452 Q HA 0.339 4.668 4.340 -0.019 0.000 0.269 452 Q C -2.061 174.097 176.000 0.263 0.000 1.030 452 Q CA -0.649 55.373 55.803 0.365 0.000 0.788 452 Q CB 2.390 31.363 28.738 0.391 0.000 1.266 452 Q HN 0.520 nan 8.270 nan 0.000 0.438 453 Y N 4.349 124.702 120.300 0.088 0.000 2.352 453 Y HA 0.599 5.139 4.550 -0.017 0.000 0.339 453 Y C -1.466 174.409 175.900 -0.043 0.000 0.992 453 Y CA -0.825 57.292 58.100 0.028 0.000 1.100 453 Y CB 0.980 39.458 38.460 0.029 0.000 1.192 453 Y HN 0.592 nan 8.280 nan 0.000 0.458 454 I N 5.519 125.676 120.570 -0.689 0.000 2.447 454 I HA 0.296 4.454 4.170 -0.019 0.000 0.287 454 I C -0.317 175.364 176.117 -0.726 0.000 1.023 454 I CA -0.539 60.392 61.300 -0.616 0.000 1.083 454 I CB 1.751 39.332 38.000 -0.698 0.000 1.245 454 I HN 0.613 nan 8.210 nan 0.000 0.434 455 E N 4.106 124.016 120.200 -0.483 0.000 2.421 455 E HA 0.257 4.595 4.350 -0.019 0.000 0.253 455 E C 0.904 177.395 176.600 -0.181 0.000 1.277 455 E CA -0.504 55.721 56.400 -0.291 0.000 0.968 455 E CB 0.759 30.401 29.700 -0.097 0.000 1.040 455 E HN 0.413 nan 8.360 nan 0.000 0.512 456 R N 0.784 121.234 120.500 -0.083 0.000 2.112 456 R HA -0.196 4.132 4.340 -0.019 0.000 0.242 456 R C 1.116 177.395 176.300 -0.036 0.000 1.137 456 R CA 2.253 58.329 56.100 -0.040 0.000 0.944 456 R CB -0.190 30.106 30.300 -0.007 0.000 0.857 456 R HN 0.564 nan 8.270 nan 0.000 0.435 457 D N -1.652 118.729 120.400 -0.032 0.000 2.413 457 D HA 0.115 4.743 4.640 -0.019 0.000 0.237 457 D C 0.818 177.109 176.300 -0.016 0.000 1.171 457 D CA 0.604 54.594 54.000 -0.016 0.000 0.839 457 D CB 0.362 41.157 40.800 -0.009 0.000 0.950 457 D HN 0.428 nan 8.370 nan 0.000 0.499 458 G N -0.501 108.275 108.800 -0.040 0.000 2.199 458 G HA2 -0.290 3.658 3.960 -0.019 0.000 0.254 458 G HA3 -0.290 3.658 3.960 -0.019 0.000 0.254 458 G C 0.500 175.366 174.900 -0.058 0.000 0.982 458 G CA 0.268 45.352 45.100 -0.028 0.000 0.632 458 G HN 0.474 nan 8.290 nan 0.000 0.529 459 T N 2.079 116.590 114.554 -0.071 0.000 2.902 459 T HA 0.433 4.771 4.350 -0.019 0.000 0.301 459 T C 0.095 174.726 174.700 -0.116 0.000 1.012 459 T CA 0.594 62.652 62.100 -0.069 0.000 1.151 459 T CB 0.889 69.728 68.868 -0.049 0.000 0.946 459 T HN 0.464 nan 8.240 nan 0.000 0.542 460 E N 2.210 122.337 120.200 -0.123 0.000 2.165 460 E HA 0.449 4.787 4.350 -0.019 0.000 0.266 460 E C -0.819 175.560 176.600 -0.369 0.000 0.889 460 E CA -0.712 55.581 56.400 -0.178 0.000 0.756 460 E CB 1.553 31.216 29.700 -0.062 0.000 1.131 460 E HN 0.429 nan 8.360 nan 0.000 0.411 461 S N 2.074 117.618 115.700 -0.259 0.000 2.537 461 S HA 0.455 4.913 4.470 -0.019 0.000 0.301 461 S C -0.908 173.582 174.600 -0.183 0.000 1.092 461 S CA -0.714 57.307 58.200 -0.298 0.000 1.048 461 S CB 0.647 63.826 63.200 -0.035 0.000 1.053 461 S HN 0.371 nan 8.310 nan 0.000 0.501 462 Y N 1.978 122.326 120.300 0.079 0.000 2.328 462 Y HA 0.648 5.186 4.550 -0.021 0.000 0.337 462 Y C -0.268 175.660 175.900 0.047 0.000 0.966 462 Y CA -0.996 57.146 58.100 0.069 0.000 1.136 462 Y CB 0.663 39.148 38.460 0.041 0.000 1.170 462 Y HN 0.388 nan 8.280 nan 0.000 0.470 463 L N 1.630 122.971 121.223 0.196 0.000 2.194 463 L HA 0.766 5.095 4.340 -0.019 0.000 0.248 463 L C -0.148 176.773 176.870 0.085 0.000 1.071 463 L CA -0.946 53.960 54.840 0.110 0.000 0.901 463 L CB 2.387 44.495 42.059 0.081 0.000 1.497 463 L HN 0.591 nan 8.230 nan 0.000 0.442 464 T N -3.363 111.228 114.554 0.061 0.000 2.916 464 T HA 0.476 4.814 4.350 -0.019 0.000 0.292 464 T C 0.548 175.277 174.700 0.047 0.000 1.055 464 T CA -0.706 61.422 62.100 0.046 0.000 1.009 464 T CB 1.598 70.481 68.868 0.026 0.000 1.118 464 T HN 0.173 nan 8.240 nan 0.000 0.497 465 V N 1.530 121.466 119.914 0.037 0.000 2.759 465 V HA -0.141 3.967 4.120 -0.019 0.000 0.256 465 V C 2.911 179.012 176.094 0.012 0.000 1.080 465 V CA 2.076 64.392 62.300 0.026 0.000 1.101 465 V CB -1.196 30.636 31.823 0.016 0.000 0.698 465 V HN 1.068 nan 8.190 nan 0.000 0.477 466 S N 0.812 116.513 115.700 0.002 0.000 2.345 466 S HA -0.102 4.356 4.470 -0.019 0.000 0.220 466 S C 1.473 176.070 174.600 -0.005 0.000 1.031 466 S CA 0.845 59.025 58.200 -0.033 0.000 0.996 466 S CB -0.672 62.512 63.200 -0.027 0.000 0.882 466 S HN 0.670 nan 8.310 nan 0.000 0.445 467 S N 3.411 119.159 115.700 0.080 0.000 2.516 467 S HA 0.098 4.557 4.470 -0.019 0.000 0.282 467 S C -0.058 174.689 174.600 0.245 0.000 1.286 467 S CA -0.607 57.717 58.200 0.206 0.000 1.066 467 S CB -0.181 63.084 63.200 0.109 0.000 0.884 467 S HN 0.696 nan 8.310 nan 0.000 0.491 468 H N 2.041 121.100 119.070 -0.018 0.000 2.317 468 H HA 0.447 4.991 4.556 -0.020 0.000 0.231 468 H C -2.920 172.388 175.328 -0.034 0.000 1.442 468 H CA -3.001 53.032 56.048 -0.025 0.000 1.336 468 H CB -1.363 28.386 29.762 -0.021 0.000 1.533 468 H HN 0.484 nan 8.280 nan 0.000 0.522 469 P HA 0.061 nan 4.420 nan 0.000 0.264 469 P C 0.715 177.961 177.300 -0.090 0.000 1.229 469 P CA 0.150 63.191 63.100 -0.099 0.000 0.780 469 P CB 0.922 32.569 31.700 -0.089 0.000 0.808 470 N N 2.140 120.780 118.700 -0.101 0.000 2.137 470 N HA -0.199 4.530 4.740 -0.019 0.000 0.190 470 N C 1.751 177.213 175.510 -0.080 0.000 1.017 470 N CA 1.636 54.641 53.050 -0.075 0.000 0.859 470 N CB -0.023 38.421 38.487 -0.073 0.000 1.002 470 N HN 0.433 nan 8.380 nan 0.000 0.428 471 S N -0.370 115.270 115.700 -0.100 0.000 2.440 471 S HA -0.088 4.370 4.470 -0.019 0.000 0.238 471 S C 1.483 175.989 174.600 -0.156 0.000 1.010 471 S CA 0.785 58.914 58.200 -0.117 0.000 0.972 471 S CB -0.205 62.917 63.200 -0.128 0.000 0.774 471 S HN 0.321 nan 8.310 nan 0.000 0.501 472 L N -0.176 120.947 121.223 -0.165 0.000 2.766 472 L HA 0.379 4.708 4.340 -0.019 0.000 0.242 472 L C 2.258 179.062 176.870 -0.109 0.000 1.136 472 L CA 0.023 54.749 54.840 -0.191 0.000 0.933 472 L CB -0.206 41.705 42.059 -0.247 0.000 1.241 472 L HN 0.340 nan 8.230 nan 0.000 0.522 473 M N 1.053 120.607 119.600 -0.077 0.000 2.149 473 M HA -0.267 4.201 4.480 -0.019 0.000 0.261 473 M C 2.292 178.556 176.300 -0.059 0.000 1.064 473 M CA 2.002 57.273 55.300 -0.049 0.000 1.102 473 M CB 0.032 32.615 32.600 -0.029 0.000 1.369 473 M HN 0.242 nan 8.290 nan 0.000 0.408 474 K N 0.126 120.487 120.400 -0.065 0.000 2.025 474 K HA -0.160 4.149 4.320 -0.019 0.000 0.207 474 K C 1.764 178.326 176.600 -0.064 0.000 1.049 474 K CA 1.565 57.818 56.287 -0.057 0.000 0.933 474 K CB -0.228 32.247 32.500 -0.042 0.000 0.714 474 K HN 0.243 nan 8.250 nan 0.000 0.438 475 K N 0.467 120.803 120.400 -0.107 0.000 2.097 475 K HA -0.052 4.256 4.320 -0.019 0.000 0.206 475 K C 2.082 178.756 176.600 0.123 0.000 1.049 475 K CA 1.675 57.912 56.287 -0.085 0.000 0.933 475 K CB -0.149 32.204 32.500 -0.246 0.000 0.717 475 K HN 0.217 nan 8.250 nan 0.000 0.442 476 I N 0.549 121.139 120.570 0.032 0.000 2.315 476 I HA -0.240 3.919 4.170 -0.019 0.000 0.248 476 I C 2.051 178.132 176.117 -0.060 0.000 1.117 476 I CA 1.097 62.413 61.300 0.026 0.000 1.404 476 I CB -0.266 37.732 38.000 -0.002 0.000 1.071 476 I HN 0.172 nan 8.210 nan 0.000 0.419 477 T N 1.351 115.820 114.554 -0.142 0.000 2.708 477 T HA -0.124 4.215 4.350 -0.019 0.000 0.266 477 T C 1.975 176.311 174.700 -0.606 0.000 1.037 477 T CA 1.200 63.071 62.100 -0.382 0.000 1.146 477 T CB -0.311 68.359 68.868 -0.329 0.000 0.865 477 T HN 0.224 nan 8.240 nan 0.000 0.435 478 L N 0.534 121.606 121.223 -0.250 0.000 2.013 478 L HA -0.122 4.207 4.340 -0.019 0.000 0.212 478 L C 2.524 179.480 176.870 0.144 0.000 1.073 478 L CA 1.032 55.848 54.840 -0.040 0.000 0.753 478 L CB -0.675 41.557 42.059 0.289 0.000 0.890 478 L HN 0.251 nan 8.230 nan 0.000 0.432 479 L N -0.026 121.322 121.223 0.209 0.000 2.083 479 L HA -0.193 4.135 4.340 -0.019 0.000 0.209 479 L C 2.441 179.380 176.870 0.115 0.000 1.083 479 L CA 1.795 56.761 54.840 0.210 0.000 0.752 479 L CB -0.621 41.513 42.059 0.124 0.000 0.899 479 L HN 0.105 nan 8.230 nan 0.000 0.433 480 K N -1.473 118.918 120.400 -0.016 0.000 2.103 480 K HA -0.149 4.159 4.320 -0.019 0.000 0.204 480 K C 2.120 178.753 176.600 0.055 0.000 1.052 480 K CA 1.729 58.001 56.287 -0.025 0.000 0.945 480 K CB -0.331 32.107 32.500 -0.102 0.000 0.722 480 K HN 0.436 nan 8.250 nan 0.000 0.443 481 Y N -0.393 119.899 120.300 -0.013 0.000 2.181 481 Y HA -0.205 4.332 4.550 -0.021 0.000 0.288 481 Y C 2.139 177.990 175.900 -0.082 0.000 1.146 481 Y CA 0.471 58.513 58.100 -0.097 0.000 1.164 481 Y CB -0.254 38.062 38.460 -0.241 0.000 0.982 481 Y HN -0.031 nan 8.280 nan 0.000 0.515 482 F N -0.081 119.936 119.950 0.112 0.000 2.102 482 F HA -0.237 4.285 4.527 -0.009 0.000 0.298 482 F C 2.701 178.528 175.800 0.045 0.000 1.105 482 F CA 1.214 59.239 58.000 0.041 0.000 1.239 482 F CB -0.299 38.669 39.000 -0.052 0.000 0.991 482 F HN -0.109 nan 8.300 nan 0.000 0.474 483 R N 0.996 121.619 120.500 0.204 0.000 2.091 483 R HA -0.180 4.149 4.340 -0.019 0.000 0.238 483 R C 1.784 178.136 176.300 0.086 0.000 1.136 483 R CA 1.820 57.978 56.100 0.097 0.000 0.959 483 R CB -0.700 29.627 30.300 0.045 0.000 0.856 483 R HN 0.268 nan 8.270 nan 0.000 0.437 484 N N 0.173 118.934 118.700 0.101 0.000 2.120 484 N HA -0.205 4.523 4.740 -0.019 0.000 0.188 484 N C 1.598 177.130 175.510 0.036 0.000 1.024 484 N CA 1.259 54.351 53.050 0.070 0.000 0.852 484 N CB -0.745 37.798 38.487 0.095 0.000 1.003 484 N HN 0.319 nan 8.380 nan 0.000 0.424 485 Y N 1.193 121.465 120.300 -0.047 0.000 2.181 485 Y HA -0.057 4.479 4.550 -0.024 0.000 0.288 485 Y C 2.348 178.196 175.900 -0.088 0.000 1.146 485 Y CA 1.508 59.523 58.100 -0.142 0.000 1.164 485 Y CB -0.133 38.242 38.460 -0.142 0.000 0.982 485 Y HN -0.028 nan 8.280 nan 0.000 0.515 486 M N -1.211 118.425 119.600 0.061 0.000 2.200 486 M HA -0.200 4.268 4.480 -0.019 0.000 0.265 486 M C 2.196 178.473 176.300 -0.039 0.000 1.066 486 M CA 1.639 56.949 55.300 0.016 0.000 1.127 486 M CB -0.191 32.448 32.600 0.065 0.000 1.379 486 M HN 0.124 nan 8.290 nan 0.000 0.420 487 S N 0.268 115.952 115.700 -0.027 0.000 2.383 487 S HA -0.110 4.348 4.470 -0.019 0.000 0.227 487 S C 1.678 176.261 174.600 -0.028 0.000 1.026 487 S CA 1.121 59.309 58.200 -0.021 0.000 0.981 487 S CB -0.262 62.934 63.200 -0.007 0.000 0.818 487 S HN 0.504 nan 8.310 nan 0.000 0.472 488 E N -0.154 120.021 120.200 -0.041 0.000 2.230 488 E HA 0.003 4.341 4.350 -0.019 0.000 0.192 488 E C 1.298 177.949 176.600 0.084 0.000 0.987 488 E CA 0.714 57.136 56.400 0.036 0.000 0.841 488 E CB 0.028 29.776 29.700 0.081 0.000 0.783 488 E HN 0.648 nan 8.360 nan 0.000 0.481 489 H N -1.291 117.596 119.070 -0.305 0.000 3.241 489 H HA 0.272 4.815 4.556 -0.021 0.000 0.260 489 H C -0.002 175.204 175.328 -0.204 0.000 1.084 489 H CA -0.083 55.773 56.048 -0.319 0.000 1.203 489 H CB 1.238 30.627 29.762 -0.622 0.000 1.524 489 H HN -0.072 nan 8.280 nan 0.000 0.521 490 L N 1.751 122.943 121.223 -0.050 0.000 2.408 490 L HA 0.266 4.595 4.340 -0.019 0.000 0.268 490 L C -0.822 176.026 176.870 -0.037 0.000 0.986 490 L CA -1.059 53.751 54.840 -0.050 0.000 0.820 490 L CB 2.825 44.848 42.059 -0.061 0.000 1.303 490 L HN -0.061 nan 8.230 nan 0.000 0.411 491 L N 3.165 124.368 121.223 -0.033 0.000 2.461 491 L HA 0.149 4.478 4.340 -0.019 0.000 0.272 491 L C 0.287 177.162 176.870 0.010 0.000 1.197 491 L CA 0.421 55.252 54.840 -0.014 0.000 0.836 491 L CB 0.213 42.262 42.059 -0.017 0.000 1.105 491 L HN 0.429 nan 8.230 nan 0.000 0.477 492 K N 4.597 125.012 120.400 0.026 0.000 2.273 492 K HA 0.343 4.651 4.320 -0.019 0.000 0.287 492 K C -0.499 176.161 176.600 0.099 0.000 1.089 492 K CA -0.156 56.168 56.287 0.061 0.000 0.909 492 K CB 0.626 33.156 32.500 0.049 0.000 1.123 492 K HN 0.784 nan 8.250 nan 0.000 0.473 493 A N 1.593 124.501 122.820 0.146 0.000 2.498 493 A HA 0.384 4.692 4.320 -0.019 0.000 0.239 493 A C 1.127 178.861 177.584 0.248 0.000 1.068 493 A CA 0.755 52.889 52.037 0.161 0.000 0.766 493 A CB -0.114 18.996 19.000 0.183 0.000 1.003 493 A HN 0.916 nan 8.150 nan 0.000 0.497 494 G N 0.532 109.384 108.800 0.086 0.000 2.198 494 G HA2 0.000 3.949 3.960 -0.019 0.000 0.260 494 G HA3 0.000 3.949 3.960 -0.019 0.000 0.260 494 G C 1.026 176.010 174.900 0.139 0.000 1.025 494 G CA 1.013 46.116 45.100 0.005 0.000 0.769 494 G HN 2.022 nan 8.290 nan 0.000 0.507 495 A N 0.725 123.603 122.820 0.097 0.000 1.978 495 A HA -0.077 4.231 4.320 -0.019 0.000 0.220 495 A C 1.911 179.511 177.584 0.026 0.000 1.170 495 A CA 1.935 54.014 52.037 0.070 0.000 0.636 495 A CB -0.293 18.732 19.000 0.043 0.000 0.810 495 A HN 1.305 nan 8.150 nan 0.000 0.448 496 N N 0.122 118.812 118.700 -0.017 0.000 2.597 496 N HA 0.254 4.983 4.740 -0.019 0.000 0.269 496 N C -0.624 174.754 175.510 -0.220 0.000 1.204 496 N CA -0.033 52.998 53.050 -0.031 0.000 0.947 496 N CB -0.335 38.184 38.487 0.053 0.000 1.258 496 N HN 0.446 nan 8.380 nan 0.000 0.508 497 I N 0.006 120.429 120.570 -0.245 0.000 2.533 497 I HA 0.183 4.341 4.170 -0.019 0.000 0.290 497 I C -0.481 175.609 176.117 -0.045 0.000 1.056 497 I CA -0.776 60.260 61.300 -0.440 0.000 1.057 497 I CB 2.223 39.778 38.000 -0.741 0.000 1.240 497 I HN -0.132 nan 8.210 nan 0.000 0.423 498 T N 6.837 121.373 114.554 -0.029 0.000 2.729 498 T HA 0.286 4.624 4.350 -0.019 0.000 0.296 498 T C -2.287 172.456 174.700 0.072 0.000 0.928 498 T CA -1.054 61.065 62.100 0.032 0.000 1.045 498 T CB 0.397 69.281 68.868 0.027 0.000 0.902 498 T HN 0.297 nan 8.240 nan 0.000 0.500 499 P HA 0.172 nan 4.420 nan 0.000 0.272 499 P C 0.062 177.359 177.300 -0.006 0.000 1.223 499 P CA -0.681 62.466 63.100 0.079 0.000 0.784 499 P CB 0.617 32.228 31.700 -0.149 0.000 0.923 500 R N 1.658 122.154 120.500 -0.008 0.000 2.590 500 R HA 0.053 4.381 4.340 -0.019 0.000 0.274 500 R C -0.214 176.029 176.300 -0.095 0.000 1.061 500 R CA -0.073 56.005 56.100 -0.036 0.000 1.081 500 R CB 0.149 30.435 30.300 -0.022 0.000 0.984 500 R HN 0.438 nan 8.270 nan 0.000 0.448 501 E N 1.737 121.896 120.200 -0.069 0.000 2.415 501 E HA 0.060 4.399 4.350 -0.019 0.000 0.263 501 E C 0.175 176.725 176.600 -0.083 0.000 0.995 501 E CA 0.256 56.610 56.400 -0.077 0.000 0.915 501 E CB 0.800 30.475 29.700 -0.042 0.000 0.951 501 E HN 0.733 nan 8.360 nan 0.000 0.449 502 G N 2.531 111.267 108.800 -0.106 0.000 2.594 502 G HA2 -0.006 3.942 3.960 -0.019 0.000 0.243 502 G HA3 -0.006 3.942 3.960 -0.019 0.000 0.243 502 G C -0.471 174.416 174.900 -0.022 0.000 1.229 502 G CA -0.521 44.533 45.100 -0.076 0.000 0.843 502 G HN 0.448 nan 8.290 nan 0.000 0.578 503 D N 0.792 121.192 120.400 0.000 0.000 2.524 503 D HA 0.293 4.922 4.640 -0.019 0.000 0.222 503 D C 0.191 176.506 176.300 0.025 0.000 1.142 503 D CA 0.375 54.382 54.000 0.013 0.000 0.973 503 D CB -0.030 40.780 40.800 0.017 0.000 1.025 503 D HN 0.560 nan 8.370 nan 0.000 0.519 504 E N 1.409 121.622 120.200 0.021 0.000 7.284 504 E HA -0.218 4.120 4.350 -0.019 0.000 0.335 504 E C -0.188 176.431 176.600 0.033 0.000 0.856 504 E CA -0.099 56.316 56.400 0.024 0.000 1.267 504 E CB -0.140 29.573 29.700 0.021 0.000 0.931 504 E HN 0.581 nan 8.360 nan 0.000 0.275 505 L N -0.002 121.240 121.223 0.031 0.000 3.762 505 L HA -0.298 4.030 4.340 -0.019 0.000 0.460 505 L C 0.554 177.458 176.870 0.057 0.000 1.255 505 L CA 0.750 55.612 54.840 0.037 0.000 0.783 505 L CB -1.579 40.499 42.059 0.031 0.000 1.600 505 L HN 0.549 nan 8.230 nan 0.000 0.862 506 A N 1.160 124.022 122.820 0.071 0.000 2.491 506 A HA 0.455 4.764 4.320 -0.019 0.000 0.261 506 A C 0.760 178.435 177.584 0.152 0.000 1.101 506 A CA -0.104 51.998 52.037 0.110 0.000 0.772 506 A CB 0.150 19.212 19.000 0.104 0.000 1.043 506 A HN 0.339 nan 8.150 nan 0.000 0.501 507 R N 1.999 122.587 120.500 0.146 0.000 2.357 507 R HA 0.273 4.601 4.340 -0.019 0.000 0.296 507 R C -0.543 175.796 176.300 0.065 0.000 1.052 507 R CA -1.008 55.160 56.100 0.114 0.000 0.988 507 R CB 0.695 31.047 30.300 0.087 0.000 1.025 507 R HN 0.620 nan 8.270 nan 0.000 0.469 508 L N 5.899 127.098 121.223 -0.040 0.000 2.477 508 L HA 0.179 4.507 4.340 -0.019 0.000 0.272 508 L C -1.850 174.834 176.870 -0.310 0.000 1.157 508 L CA -1.124 53.486 54.840 -0.384 0.000 0.889 508 L CB 0.148 41.881 42.059 -0.542 0.000 1.158 508 L HN 0.484 nan 8.230 nan 0.000 0.473 509 P HA 0.284 nan 4.420 nan 0.000 0.278 509 P C -1.656 175.548 177.300 -0.160 0.000 1.258 509 P CA -0.207 62.719 63.100 -0.289 0.000 0.811 509 P CB 0.838 32.342 31.700 -0.327 0.000 1.063 510 Y N -1.178 119.067 120.300 -0.091 0.000 2.633 510 Y HA 0.659 5.205 4.550 -0.006 0.000 0.339 510 Y C -0.884 174.995 175.900 -0.035 0.000 1.045 510 Y CA -1.957 56.134 58.100 -0.016 0.000 1.098 510 Y CB 0.379 38.839 38.460 0.001 0.000 1.296 510 Y HN 0.109 nan 8.280 nan 0.000 0.494 511 L N 3.478 124.796 121.223 0.158 0.000 2.283 511 L HA 0.445 4.774 4.340 -0.019 0.000 0.287 511 L C 0.951 177.918 176.870 0.163 0.000 1.073 511 L CA 0.269 55.081 54.840 -0.046 0.000 0.822 511 L CB 0.374 42.252 42.059 -0.301 0.000 1.186 511 L HN 0.828 nan 8.230 nan 0.000 0.436 512 R N 1.714 122.253 120.500 0.065 0.000 2.056 512 R HA 0.054 4.382 4.340 -0.019 0.000 0.227 512 R C 0.140 176.478 176.300 0.063 0.000 1.149 512 R CA 1.557 57.713 56.100 0.093 0.000 0.937 512 R CB -0.085 30.181 30.300 -0.056 0.000 0.835 512 R HN 0.781 nan 8.270 nan 0.000 0.430 513 T N -2.088 112.481 114.554 0.024 0.000 2.903 513 T HA 0.502 4.841 4.350 -0.019 0.000 0.299 513 T C -1.093 173.708 174.700 0.169 0.000 1.093 513 T CA -1.022 61.107 62.100 0.048 0.000 1.002 513 T CB 2.350 71.178 68.868 -0.067 0.000 1.127 513 T HN 0.458 nan 8.240 nan 0.000 0.488 514 W N 2.028 123.316 121.300 -0.020 0.000 3.137 514 W HA 0.735 5.372 4.660 -0.038 0.000 0.324 514 W C -2.667 173.888 176.519 0.060 0.000 1.253 514 W CA -2.083 55.200 57.345 -0.103 0.000 1.183 514 W CB 0.545 29.881 29.460 -0.206 0.000 1.424 514 W HN 0.932 nan 8.180 nan 0.000 0.566 515 F N 0.288 120.180 119.950 -0.096 0.000 2.773 515 F HA 0.809 5.346 4.527 0.017 0.000 0.314 515 F C -1.245 174.579 175.800 0.039 0.000 1.160 515 F CA -1.676 56.147 58.000 -0.295 0.000 0.920 515 F CB 1.225 40.034 39.000 -0.319 0.000 1.323 515 F HN 0.569 nan 8.300 nan 0.000 0.457 516 R N -0.425 120.244 120.500 0.282 0.000 2.744 516 R HA 0.777 5.105 4.340 -0.019 0.000 0.279 516 R C -0.727 175.778 176.300 0.341 0.000 0.977 516 R CA -0.203 56.057 56.100 0.267 0.000 0.906 516 R CB 2.018 32.528 30.300 0.350 0.000 1.197 516 R HN 0.944 nan 8.270 nan 0.000 0.463 517 T N -0.383 114.366 114.554 0.325 0.000 2.923 517 T HA 0.186 4.525 4.350 -0.019 0.000 0.180 517 T C 1.190 176.066 174.700 0.294 0.000 0.706 517 T CA 0.270 62.549 62.100 0.299 0.000 2.161 517 T CB -0.071 68.983 68.868 0.310 0.000 2.518 517 T HN 0.800 nan 8.240 nan 0.000 0.399 518 R N -0.140 120.544 120.500 0.307 0.000 2.576 518 R HA 0.453 4.781 4.340 -0.019 0.000 0.237 518 R C 1.967 178.518 176.300 0.418 0.000 0.917 518 R CA 0.168 56.456 56.100 0.313 0.000 1.002 518 R CB 0.069 30.496 30.300 0.211 0.000 1.428 518 R HN 0.378 nan 8.270 nan 0.000 0.603 519 S N 0.436 116.337 115.700 0.336 0.000 2.483 519 S HA 0.463 4.921 4.470 -0.019 0.000 0.221 519 S C 0.563 175.115 174.600 -0.080 0.000 1.030 519 S CA 0.239 58.584 58.200 0.242 0.000 0.925 519 S CB 0.977 64.278 63.200 0.169 0.000 0.795 519 S HN 0.505 nan 8.310 nan 0.000 0.511 520 A N 0.558 123.185 122.820 -0.321 0.000 2.601 520 A HA 0.748 5.056 4.320 -0.019 0.000 0.291 520 A C -1.731 175.449 177.584 -0.674 0.000 1.075 520 A CA -0.649 50.849 52.037 -0.899 0.000 0.671 520 A CB 0.808 19.363 19.000 -0.741 0.000 1.277 520 A HN 0.250 nan 8.150 nan 0.000 0.417 521 I N 0.521 120.641 120.570 -0.750 0.000 2.493 521 I HA 0.721 4.879 4.170 -0.019 0.000 0.298 521 I C -1.671 174.133 176.117 -0.523 0.000 0.998 521 I CA -1.259 59.751 61.300 -0.484 0.000 1.137 521 I CB 1.368 39.037 38.000 -0.553 0.000 1.310 521 I HN 0.521 nan 8.210 nan 0.000 0.445 522 I N 7.659 127.887 120.570 -0.570 0.000 2.447 522 I HA 0.393 4.551 4.170 -0.019 0.000 0.287 522 I C -1.125 174.744 176.117 -0.413 0.000 1.023 522 I CA -0.053 60.892 61.300 -0.591 0.000 1.083 522 I CB 1.760 39.135 38.000 -1.041 0.000 1.245 522 I HN 0.348 nan 8.210 nan 0.000 0.434 523 L N 6.165 127.233 121.223 -0.258 0.000 2.372 523 L HA 0.477 4.805 4.340 -0.019 0.000 0.274 523 L C -0.739 176.083 176.870 -0.080 0.000 0.988 523 L CA -0.624 54.120 54.840 -0.159 0.000 0.833 523 L CB 1.602 43.519 42.059 -0.238 0.000 1.236 523 L HN 0.569 nan 8.230 nan 0.000 0.410 524 H N 4.062 123.061 119.070 -0.118 0.000 2.595 524 H HA 0.587 5.137 4.556 -0.010 0.000 0.313 524 H C -0.990 174.256 175.328 -0.136 0.000 1.023 524 H CA -0.608 55.382 56.048 -0.097 0.000 1.218 524 H CB 0.851 30.587 29.762 -0.044 0.000 1.403 524 H HN 0.481 nan 8.280 nan 0.000 0.477 525 L N 3.229 124.368 121.223 -0.141 0.000 2.439 525 L HA 0.164 4.493 4.340 -0.019 0.000 0.259 525 L C 1.498 178.256 176.870 -0.186 0.000 1.129 525 L CA -0.317 54.423 54.840 -0.167 0.000 0.803 525 L CB 1.482 43.425 42.059 -0.195 0.000 1.161 525 L HN 0.759 nan 8.230 nan 0.000 0.462 526 S N -0.587 114.904 115.700 -0.347 0.000 2.515 526 S HA -0.115 4.344 4.470 -0.019 0.000 0.231 526 S C 1.097 175.561 174.600 -0.227 0.000 0.987 526 S CA 0.695 58.647 58.200 -0.413 0.000 0.936 526 S CB -0.531 62.030 63.200 -1.066 0.000 0.766 526 S HN 0.839 nan 8.310 nan 0.000 0.528 527 N N 1.212 119.774 118.700 -0.231 0.000 2.449 527 N HA 0.254 4.982 4.740 -0.019 0.000 0.191 527 N C 1.239 176.487 175.510 -0.435 0.000 1.161 527 N CA 0.665 53.581 53.050 -0.223 0.000 0.863 527 N CB -0.415 38.002 38.487 -0.117 0.000 0.980 527 N HN 0.552 nan 8.380 nan 0.000 0.458 528 G N -0.494 108.047 108.800 -0.431 0.000 2.234 528 G HA2 -0.303 3.645 3.960 -0.019 0.000 0.235 528 G HA3 -0.303 3.645 3.960 -0.019 0.000 0.235 528 G C 0.115 174.761 174.900 -0.423 0.000 0.997 528 G CA 0.284 45.070 45.100 -0.523 0.000 0.623 528 G HN 0.874 nan 8.290 nan 0.000 0.514 529 S N -0.136 115.373 115.700 -0.318 0.000 2.564 529 S HA 0.629 5.087 4.470 -0.019 0.000 0.278 529 S C 0.249 174.698 174.600 -0.251 0.000 1.333 529 S CA 0.181 58.257 58.200 -0.207 0.000 1.048 529 S CB 2.125 65.271 63.200 -0.091 0.000 0.900 529 S HN 1.939 nan 8.310 nan 0.000 0.505 530 V N 2.245 122.057 119.914 -0.170 0.000 2.604 530 V HA 0.648 4.756 4.120 -0.019 0.000 0.305 530 V C -0.835 175.213 176.094 -0.077 0.000 1.043 530 V CA -0.675 61.542 62.300 -0.139 0.000 0.888 530 V CB 1.567 33.320 31.823 -0.116 0.000 0.995 530 V HN 1.107 nan 8.190 nan 0.000 0.429 531 Q N 4.829 124.576 119.800 -0.089 0.000 2.340 531 Q HA 0.679 5.008 4.340 -0.019 0.000 0.268 531 Q C -1.636 174.278 176.000 -0.144 0.000 1.031 531 Q CA -0.794 54.968 55.803 -0.069 0.000 0.804 531 Q CB 2.064 30.787 28.738 -0.025 0.000 1.286 531 Q HN 0.902 nan 8.270 nan 0.000 0.448 532 I N 3.558 124.038 120.570 -0.151 0.000 2.410 532 I HA 0.363 4.522 4.170 -0.019 0.000 0.286 532 I C -0.702 175.192 176.117 -0.371 0.000 1.009 532 I CA -0.656 60.450 61.300 -0.323 0.000 1.111 532 I CB 1.771 39.575 38.000 -0.327 0.000 1.262 532 I HN 0.580 nan 8.210 nan 0.000 0.443 533 N N 6.364 124.813 118.700 -0.418 0.000 2.444 533 N HA 0.443 5.171 4.740 -0.019 0.000 0.262 533 N C -1.195 173.999 175.510 -0.526 0.000 0.974 533 N CA -0.578 52.318 53.050 -0.257 0.000 0.933 533 N CB 1.421 39.902 38.487 -0.010 0.000 1.137 533 N HN 0.313 nan 8.380 nan 0.000 0.498 534 F N 1.789 121.625 119.950 -0.190 0.000 2.410 534 F HA 0.271 4.801 4.527 0.005 0.000 0.348 534 F C 1.141 176.830 175.800 -0.185 0.000 1.106 534 F CA -0.568 57.266 58.000 -0.276 0.000 1.163 534 F CB 0.551 39.450 39.000 -0.168 0.000 1.129 534 F HN 0.529 nan 8.300 nan 0.000 0.516 535 F N 0.458 120.483 119.950 0.125 0.000 2.128 535 F HA -0.166 4.356 4.527 -0.008 0.000 0.295 535 F C 2.284 178.008 175.800 -0.126 0.000 1.100 535 F CA 0.609 58.611 58.000 0.004 0.000 1.260 535 F CB -0.369 38.666 39.000 0.060 0.000 1.009 535 F HN 0.514 nan 8.300 nan 0.000 0.476 536 Q N 0.529 120.427 119.800 0.164 0.000 1.967 536 Q HA -0.268 4.060 4.340 -0.019 0.000 0.210 536 Q C 1.452 177.445 176.000 -0.011 0.000 1.005 536 Q CA 2.208 58.052 55.803 0.067 0.000 0.862 536 Q CB -0.279 28.499 28.738 0.067 0.000 0.939 536 Q HN 0.451 nan 8.270 nan 0.000 0.417 537 D N -2.238 118.180 120.400 0.029 0.000 2.363 537 D HA -0.042 4.587 4.640 -0.019 0.000 0.214 537 D C -0.456 175.973 176.300 0.214 0.000 1.093 537 D CA 0.035 54.097 54.000 0.105 0.000 0.837 537 D CB -0.115 40.727 40.800 0.069 0.000 0.948 537 D HN 0.384 nan 8.370 nan 0.000 0.507 538 H N -0.554 118.599 119.070 0.139 0.000 3.010 538 H HA -0.173 4.369 4.556 -0.023 0.000 0.272 538 H C 0.012 175.399 175.328 0.097 0.000 1.151 538 H CA 1.232 57.358 56.048 0.130 0.000 1.159 538 H CB -2.563 27.253 29.762 0.090 0.000 1.295 538 H HN 0.480 nan 8.280 nan 0.000 0.344 539 T N -0.471 114.198 114.554 0.193 0.000 2.868 539 T HA 0.595 4.934 4.350 -0.019 0.000 0.292 539 T C 0.297 175.142 174.700 0.241 0.000 1.028 539 T CA -0.573 61.601 62.100 0.124 0.000 1.059 539 T CB 2.551 71.477 68.868 0.097 0.000 0.991 539 T HN 0.292 nan 8.240 nan 0.000 0.531 540 K N 0.819 121.318 120.400 0.164 0.000 2.535 540 K HA 0.529 4.838 4.320 -0.019 0.000 0.251 540 K C -1.737 174.994 176.600 0.218 0.000 0.942 540 K CA -0.904 55.481 56.287 0.164 0.000 0.798 540 K CB 2.072 34.606 32.500 0.058 0.000 1.267 540 K HN 0.285 nan 8.250 nan 0.000 0.434 541 L N 3.335 124.693 121.223 0.225 0.000 2.334 541 L HA 0.583 4.911 4.340 -0.019 0.000 0.276 541 L C -0.965 175.958 176.870 0.088 0.000 1.014 541 L CA -0.525 54.447 54.840 0.219 0.000 0.815 541 L CB 1.560 43.770 42.059 0.251 0.000 1.268 541 L HN 0.547 nan 8.230 nan 0.000 0.428 542 I N 4.785 125.397 120.570 0.070 0.000 2.439 542 I HA 0.390 4.549 4.170 -0.019 0.000 0.285 542 I C -1.003 175.141 176.117 0.045 0.000 1.021 542 I CA -0.398 60.924 61.300 0.037 0.000 1.091 542 I CB 1.536 39.545 38.000 0.015 0.000 1.242 542 I HN 0.290 nan 8.210 nan 0.000 0.439 543 L N 6.002 127.240 121.223 0.025 0.000 2.307 543 L HA 0.525 4.853 4.340 -0.019 0.000 0.284 543 L C -0.574 176.292 176.870 -0.006 0.000 1.023 543 L CA -0.479 54.373 54.840 0.021 0.000 0.810 543 L CB 1.854 43.923 42.059 0.017 0.000 1.231 543 L HN 0.628 nan 8.230 nan 0.000 0.423 544 C N 5.830 125.133 119.300 0.005 0.000 2.316 544 C HA 0.491 4.939 4.460 -0.019 0.000 0.324 544 C C -1.193 173.794 174.990 -0.005 0.000 1.226 544 C CA -1.544 57.465 59.018 -0.015 0.000 1.450 544 C CB 1.011 28.753 27.740 0.003 0.000 2.123 544 C HN 0.661 nan 8.230 nan 0.000 0.454 545 P HA -0.055 nan 4.420 nan 0.000 0.229 545 P C 1.371 178.700 177.300 0.048 0.000 1.160 545 P CA 1.149 64.265 63.100 0.027 0.000 0.777 545 P CB 0.165 31.896 31.700 0.052 0.000 0.814 546 L N -1.354 119.882 121.223 0.023 0.000 2.068 546 L HA 0.010 4.339 4.340 -0.019 0.000 0.204 546 L C 2.515 179.408 176.870 0.038 0.000 1.076 546 L CA 1.212 56.078 54.840 0.044 0.000 0.753 546 L CB -0.927 41.146 42.059 0.023 0.000 0.910 546 L HN -0.065 nan 8.230 nan 0.000 0.439 547 M N -0.110 119.507 119.600 0.028 0.000 2.562 547 M HA 0.095 4.563 4.480 -0.019 0.000 0.257 547 M C 1.212 177.535 176.300 0.039 0.000 1.099 547 M CA 0.551 55.871 55.300 0.032 0.000 1.099 547 M CB -0.797 31.821 32.600 0.030 0.000 1.427 547 M HN 0.305 nan 8.290 nan 0.000 0.489 548 A N 1.480 124.324 122.820 0.040 0.000 2.560 548 A HA 0.005 4.314 4.320 -0.019 0.000 0.299 548 A C 0.451 178.066 177.584 0.052 0.000 1.484 548 A CA 0.788 52.851 52.037 0.044 0.000 0.749 548 A CB -1.974 17.052 19.000 0.043 0.000 1.072 548 A HN 0.666 nan 8.150 nan 0.000 0.426 549 A N -1.020 121.831 122.820 0.053 0.000 2.479 549 A HA 0.922 5.230 4.320 -0.019 0.000 0.296 549 A C -0.182 177.450 177.584 0.079 0.000 1.121 549 A CA 0.046 52.126 52.037 0.072 0.000 0.743 549 A CB 1.903 20.939 19.000 0.061 0.000 1.323 549 A HN 1.851 nan 8.150 nan 0.000 0.415 550 V N 0.756 120.741 119.914 0.119 0.000 2.577 550 V HA 0.713 4.821 4.120 -0.019 0.000 0.303 550 V C -0.143 176.055 176.094 0.174 0.000 1.042 550 V CA 0.348 62.729 62.300 0.135 0.000 0.872 550 V CB 1.962 33.867 31.823 0.136 0.000 0.998 550 V HN 1.420 nan 8.190 nan 0.000 0.423 551 T N 5.118 119.744 114.554 0.120 0.000 2.795 551 T HA 0.536 4.874 4.350 -0.019 0.000 0.282 551 T C -1.133 173.694 174.700 0.211 0.000 0.980 551 T CA -0.321 61.845 62.100 0.110 0.000 1.012 551 T CB 1.040 69.900 68.868 -0.014 0.000 0.936 551 T HN 0.678 nan 8.240 nan 0.000 0.457 552 Y N 4.886 125.256 120.300 0.117 0.000 2.331 552 Y HA 0.610 5.141 4.550 -0.031 0.000 0.338 552 Y C -0.711 175.244 175.900 0.093 0.000 0.976 552 Y CA -2.162 56.019 58.100 0.135 0.000 1.137 552 Y CB 0.789 39.386 38.460 0.229 0.000 1.172 552 Y HN 0.689 nan 8.280 nan 0.000 0.478 553 I N 6.011 126.432 120.570 -0.247 0.000 2.339 553 I HA 0.199 4.358 4.170 -0.019 0.000 0.290 553 I C -0.099 175.680 176.117 -0.564 0.000 0.994 553 I CA -0.705 60.427 61.300 -0.281 0.000 1.191 553 I CB 1.075 38.989 38.000 -0.143 0.000 1.343 553 I HN 0.541 nan 8.210 nan 0.000 0.458 554 D N 3.946 124.073 120.400 -0.454 0.000 2.398 554 D HA 0.062 4.690 4.640 -0.019 0.000 0.247 554 D C 1.150 177.350 176.300 -0.167 0.000 1.227 554 D CA -0.061 53.708 54.000 -0.384 0.000 0.980 554 D CB 0.940 41.627 40.800 -0.188 0.000 1.106 554 D HN 0.493 nan 8.370 nan 0.000 0.493 555 E N -0.275 119.875 120.200 -0.083 0.000 2.085 555 E HA -0.189 4.149 4.350 -0.019 0.000 0.194 555 E C 0.689 177.278 176.600 -0.017 0.000 0.994 555 E CA 1.161 57.558 56.400 -0.005 0.000 0.801 555 E CB 0.146 29.859 29.700 0.021 0.000 0.743 555 E HN 0.229 nan 8.360 nan 0.000 0.453 556 K N 0.195 120.577 120.400 -0.031 0.000 2.551 556 K HA 0.134 4.442 4.320 -0.019 0.000 0.204 556 K C -0.172 176.413 176.600 -0.025 0.000 1.033 556 K CA 0.031 56.302 56.287 -0.026 0.000 1.187 556 K CB 0.201 32.688 32.500 -0.022 0.000 0.900 556 K HN 0.075 nan 8.250 nan 0.000 0.499 557 R N -0.164 120.317 120.500 -0.031 0.000 3.953 557 R HA -0.182 4.146 4.340 -0.019 0.000 0.340 557 R C -1.066 175.254 176.300 0.034 0.000 1.195 557 R CA 0.884 56.979 56.100 -0.010 0.000 0.929 557 R CB -2.289 28.012 30.300 0.001 0.000 1.402 557 R HN 0.344 nan 8.270 nan 0.000 0.540 558 D N 0.577 120.972 120.400 -0.008 0.000 2.304 558 D HA 0.377 5.005 4.640 -0.019 0.000 0.250 558 D C -0.019 176.272 176.300 -0.014 0.000 1.107 558 D CA 0.089 54.079 54.000 -0.017 0.000 0.885 558 D CB 0.469 41.222 40.800 -0.079 0.000 1.192 558 D HN 0.182 nan 8.370 nan 0.000 0.436 559 F N -0.078 119.797 119.950 -0.126 0.000 2.520 559 F HA 0.697 5.215 4.527 -0.017 0.000 0.322 559 F C -0.630 175.080 175.800 -0.150 0.000 1.103 559 F CA -1.081 56.825 58.000 -0.157 0.000 0.926 559 F CB 1.388 40.268 39.000 -0.200 0.000 1.154 559 F HN -0.055 nan 8.300 nan 0.000 0.453 560 R N 2.044 122.457 120.500 -0.144 0.000 2.673 560 R HA 0.492 4.821 4.340 -0.019 0.000 0.281 560 R C -1.405 174.681 176.300 -0.357 0.000 0.991 560 R CA -0.944 54.932 56.100 -0.375 0.000 0.896 560 R CB 2.324 32.312 30.300 -0.520 0.000 1.201 560 R HN 0.804 nan 8.270 nan 0.000 0.457 561 T N 2.805 117.124 114.554 -0.392 0.000 2.794 561 T HA 0.545 4.883 4.350 -0.019 0.000 0.280 561 T C -0.919 173.533 174.700 -0.413 0.000 0.987 561 T CA -0.295 61.648 62.100 -0.262 0.000 0.993 561 T CB 0.455 69.270 68.868 -0.088 0.000 0.939 561 T HN 0.280 nan 8.240 nan 0.000 0.449 562 Y N 0.972 121.294 120.300 0.037 0.000 2.446 562 Y HA 0.512 5.046 4.550 -0.025 0.000 0.345 562 Y C 0.756 176.675 175.900 0.032 0.000 0.984 562 Y CA -1.335 56.783 58.100 0.029 0.000 1.058 562 Y CB 1.452 39.927 38.460 0.026 0.000 1.220 562 Y HN 0.321 nan 8.280 nan 0.000 0.455 563 R N 2.528 123.143 120.500 0.191 0.000 2.340 563 R HA 0.240 4.568 4.340 -0.019 0.000 0.300 563 R C 0.766 177.140 176.300 0.122 0.000 1.069 563 R CA -0.158 56.020 56.100 0.129 0.000 0.984 563 R CB 0.656 31.016 30.300 0.100 0.000 1.003 563 R HN 0.841 nan 8.270 nan 0.000 0.459 564 L N 1.707 122.982 121.223 0.087 0.000 2.127 564 L HA -0.242 4.087 4.340 -0.019 0.000 0.211 564 L C 2.347 179.241 176.870 0.039 0.000 1.089 564 L CA 1.603 56.476 54.840 0.055 0.000 0.757 564 L CB -0.421 41.663 42.059 0.042 0.000 0.899 564 L HN 0.726 nan 8.230 nan 0.000 0.434 565 S N -0.100 115.625 115.700 0.043 0.000 2.383 565 S HA -0.113 4.345 4.470 -0.019 0.000 0.227 565 S C 1.890 176.506 174.600 0.027 0.000 1.026 565 S CA 0.779 58.994 58.200 0.024 0.000 0.981 565 S CB -0.541 62.673 63.200 0.024 0.000 0.818 565 S HN 0.381 nan 8.310 nan 0.000 0.472 566 L N 0.601 121.872 121.223 0.079 0.000 2.179 566 L HA 0.132 4.461 4.340 -0.019 0.000 0.208 566 L C 2.487 179.453 176.870 0.161 0.000 1.096 566 L CA 0.588 55.516 54.840 0.147 0.000 0.779 566 L CB -0.558 41.652 42.059 0.253 0.000 0.922 566 L HN 0.287 nan 8.230 nan 0.000 0.443 567 L N -0.371 120.908 121.223 0.093 0.000 2.083 567 L HA -0.217 4.112 4.340 -0.019 0.000 0.209 567 L C 2.562 179.430 176.870 -0.005 0.000 1.083 567 L CA 1.254 56.109 54.840 0.025 0.000 0.752 567 L CB -0.440 41.593 42.059 -0.044 0.000 0.899 567 L HN 0.322 nan 8.230 nan 0.000 0.433 568 E N -0.083 120.105 120.200 -0.019 0.000 2.058 568 E HA -0.287 4.051 4.350 -0.019 0.000 0.194 568 E C 2.064 178.616 176.600 -0.080 0.000 0.997 568 E CA 1.604 57.974 56.400 -0.050 0.000 0.801 568 E CB 0.095 29.765 29.700 -0.050 0.000 0.746 568 E HN 0.347 nan 8.360 nan 0.000 0.450 569 E N -0.304 119.821 120.200 -0.125 0.000 2.028 569 E HA -0.154 4.185 4.350 -0.019 0.000 0.191 569 E C 1.505 177.922 176.600 -0.305 0.000 0.988 569 E CA 1.414 57.645 56.400 -0.282 0.000 0.799 569 E CB -0.087 29.323 29.700 -0.483 0.000 0.755 569 E HN 0.337 nan 8.360 nan 0.000 0.447 570 Y N -0.951 119.334 120.300 -0.025 0.000 2.509 570 Y HA 0.319 4.856 4.550 -0.021 0.000 0.270 570 Y C 1.140 177.013 175.900 -0.045 0.000 1.103 570 Y CA 0.130 58.214 58.100 -0.027 0.000 1.278 570 Y CB 0.862 39.312 38.460 -0.016 0.000 1.087 570 Y HN 0.205 nan 8.280 nan 0.000 0.542 571 G N 0.122 108.967 108.800 0.075 0.000 2.796 571 G HA2 -0.110 3.838 3.960 -0.019 0.000 0.571 571 G HA3 -0.110 3.838 3.960 -0.019 0.000 0.571 571 G C -0.674 174.198 174.900 -0.047 0.000 1.370 571 G CA -0.986 44.113 45.100 -0.002 0.000 0.856 571 G HN 0.750 nan 8.290 nan 0.000 0.538 572 C N -1.998 117.245 119.300 -0.095 0.000 3.318 572 C HA 0.850 5.299 4.460 -0.019 0.000 0.322 572 C C 1.287 176.203 174.990 -0.124 0.000 1.398 572 C CA -0.527 58.397 59.018 -0.157 0.000 1.339 572 C CB 0.809 28.386 27.740 -0.273 0.000 1.668 572 C HN 2.421 nan 8.230 nan 0.000 0.462 573 C N 1.173 120.397 119.300 -0.127 0.000 2.745 573 C HA 0.330 4.779 4.460 -0.019 0.000 0.387 573 C C 1.836 176.761 174.990 -0.108 0.000 1.312 573 C CA 0.023 58.985 59.018 -0.093 0.000 2.204 573 C CB -0.659 27.039 27.740 -0.070 0.000 2.686 573 C HN 1.093 nan 8.230 nan 0.000 0.705 574 K N 0.688 121.040 120.400 -0.080 0.000 2.074 574 K HA -0.164 4.145 4.320 -0.019 0.000 0.209 574 K C 2.201 178.737 176.600 -0.107 0.000 1.048 574 K CA 2.510 58.749 56.287 -0.080 0.000 0.926 574 K CB -0.120 32.346 32.500 -0.057 0.000 0.713 574 K HN 0.773 nan 8.250 nan 0.000 0.444 575 E N 0.618 120.753 120.200 -0.108 0.000 2.051 575 E HA -0.213 4.125 4.350 -0.019 0.000 0.192 575 E C 2.075 178.526 176.600 -0.247 0.000 0.991 575 E CA 0.990 57.312 56.400 -0.131 0.000 0.799 575 E CB -0.156 29.513 29.700 -0.051 0.000 0.748 575 E HN 0.146 nan 8.360 nan 0.000 0.449 576 L N 1.158 122.182 121.223 -0.333 0.000 2.109 576 L HA 0.003 4.332 4.340 -0.019 0.000 0.207 576 L C 2.275 178.971 176.870 -0.290 0.000 1.086 576 L CA 1.671 56.213 54.840 -0.496 0.000 0.760 576 L CB -0.617 41.099 42.059 -0.572 0.000 0.910 576 L HN 0.023 nan 8.230 nan 0.000 0.437 577 A N -0.434 122.264 122.820 -0.203 0.000 1.873 577 A HA -0.292 4.017 4.320 -0.019 0.000 0.218 577 A C 2.479 180.008 177.584 -0.092 0.000 1.193 577 A CA 2.679 54.639 52.037 -0.129 0.000 0.629 577 A CB -1.317 17.623 19.000 -0.100 0.000 0.826 577 A HN 0.672 nan 8.150 nan 0.000 0.447 578 S N -0.349 115.291 115.700 -0.100 0.000 2.368 578 S HA -0.201 4.258 4.470 -0.019 0.000 0.225 578 S C 1.977 176.548 174.600 -0.048 0.000 1.030 578 S CA 1.189 59.348 58.200 -0.068 0.000 0.999 578 S CB -0.478 62.664 63.200 -0.097 0.000 0.844 578 S HN 0.524 nan 8.310 nan 0.000 0.459 579 R N 1.553 121.975 120.500 -0.129 0.000 2.105 579 R HA 0.136 4.464 4.340 -0.019 0.000 0.239 579 R C 2.319 178.695 176.300 0.126 0.000 1.135 579 R CA 1.051 57.125 56.100 -0.042 0.000 0.967 579 R CB -1.356 28.862 30.300 -0.136 0.000 0.861 579 R HN 0.487 nan 8.270 nan 0.000 0.442 580 L N 0.044 121.282 121.223 0.024 0.000 2.217 580 L HA -0.044 4.284 4.340 -0.019 0.000 0.211 580 L C 2.640 179.554 176.870 0.074 0.000 1.107 580 L CA 0.986 55.852 54.840 0.044 0.000 0.783 580 L CB -0.264 41.782 42.059 -0.021 0.000 0.919 580 L HN 0.102 nan 8.230 nan 0.000 0.442 581 R N -1.103 119.443 120.500 0.076 0.000 2.073 581 R HA -0.166 4.162 4.340 -0.019 0.000 0.229 581 R C 2.272 178.654 176.300 0.136 0.000 1.120 581 R CA 1.336 57.486 56.100 0.084 0.000 0.967 581 R CB -0.378 29.962 30.300 0.067 0.000 0.862 581 R HN 0.237 nan 8.270 nan 0.000 0.436 582 Y N 1.169 121.510 120.300 0.068 0.000 2.274 582 Y HA -0.197 4.334 4.550 -0.032 0.000 0.290 582 Y C 2.169 178.140 175.900 0.118 0.000 1.145 582 Y CA 1.288 59.460 58.100 0.120 0.000 1.203 582 Y CB -0.097 38.489 38.460 0.211 0.000 0.984 582 Y HN 0.057 nan 8.280 nan 0.000 0.533 583 A N 0.430 123.377 122.820 0.211 0.000 1.929 583 A HA -0.125 4.183 4.320 -0.019 0.000 0.216 583 A C 2.379 179.978 177.584 0.026 0.000 1.176 583 A CA 1.283 53.386 52.037 0.110 0.000 0.628 583 A CB -0.651 18.427 19.000 0.131 0.000 0.816 583 A HN 0.398 nan 8.150 nan 0.000 0.444 584 R N 0.029 120.551 120.500 0.037 0.000 2.080 584 R HA -0.163 4.165 4.340 -0.019 0.000 0.236 584 R C 2.449 178.744 176.300 -0.009 0.000 1.137 584 R CA 2.510 58.626 56.100 0.027 0.000 0.943 584 R CB -1.162 29.168 30.300 0.050 0.000 0.846 584 R HN 0.550 nan 8.270 nan 0.000 0.431 585 T N 0.028 114.555 114.554 -0.044 0.000 2.759 585 T HA -0.138 4.200 4.350 -0.019 0.000 0.269 585 T C 2.042 176.680 174.700 -0.103 0.000 1.042 585 T CA 1.501 63.552 62.100 -0.081 0.000 1.140 585 T CB -0.032 68.773 68.868 -0.106 0.000 0.864 585 T HN 0.100 nan 8.240 nan 0.000 0.455 586 M N 0.741 120.248 119.600 -0.155 0.000 2.117 586 M HA 0.035 4.504 4.480 -0.019 0.000 0.262 586 M C 2.527 178.858 176.300 0.051 0.000 1.065 586 M CA 0.987 56.256 55.300 -0.052 0.000 1.114 586 M CB -1.374 31.147 32.600 -0.131 0.000 1.361 586 M HN 0.218 nan 8.290 nan 0.000 0.408 587 V N 0.435 120.363 119.914 0.023 0.000 2.515 587 V HA -0.240 3.868 4.120 -0.019 0.000 0.250 587 V C 1.972 178.088 176.094 0.037 0.000 1.058 587 V CA 1.596 63.925 62.300 0.049 0.000 1.064 587 V CB -0.709 31.137 31.823 0.039 0.000 0.675 587 V HN 0.341 nan 8.190 nan 0.000 0.461 588 D N -0.188 120.216 120.400 0.007 0.000 2.144 588 D HA -0.151 4.477 4.640 -0.019 0.000 0.199 588 D C 2.227 178.512 176.300 -0.025 0.000 0.984 588 D CA 1.072 55.065 54.000 -0.012 0.000 0.834 588 D CB -0.093 40.691 40.800 -0.028 0.000 0.955 588 D HN 0.344 nan 8.370 nan 0.000 0.465 589 K N 0.463 120.846 120.400 -0.029 0.000 2.025 589 K HA -0.069 4.239 4.320 -0.019 0.000 0.207 589 K C 2.340 178.898 176.600 -0.070 0.000 1.049 589 K CA 0.497 56.732 56.287 -0.085 0.000 0.933 589 K CB -0.206 32.213 32.500 -0.136 0.000 0.714 589 K HN 0.137 nan 8.250 nan 0.000 0.438 590 L N 1.006 122.255 121.223 0.044 0.000 2.083 590 L HA -0.219 4.110 4.340 -0.019 0.000 0.209 590 L C 2.385 179.261 176.870 0.011 0.000 1.083 590 L CA 0.479 55.364 54.840 0.074 0.000 0.752 590 L CB -0.275 41.887 42.059 0.171 0.000 0.899 590 L HN 0.223 nan 8.230 nan 0.000 0.433 591 L N -0.279 120.951 121.223 0.011 0.000 2.027 591 L HA -0.170 4.158 4.340 -0.019 0.000 0.206 591 L C 2.924 179.774 176.870 -0.034 0.000 1.074 591 L CA 2.265 57.102 54.840 -0.004 0.000 0.745 591 L CB -1.361 40.698 42.059 0.000 0.000 0.898 591 L HN 0.413 nan 8.230 nan 0.000 0.433 592 S N -1.319 114.350 115.700 -0.052 0.000 2.419 592 S HA -0.096 4.362 4.470 -0.019 0.000 0.235 592 S C 1.160 175.714 174.600 -0.077 0.000 1.019 592 S CA 0.678 58.838 58.200 -0.066 0.000 0.982 592 S CB -0.654 62.496 63.200 -0.082 0.000 0.789 592 S HN 0.394 nan 8.310 nan 0.000 0.490 593 S N 2.298 117.945 115.700 -0.089 0.000 3.530 593 S HA 0.642 5.100 4.470 -0.019 0.000 0.279 593 S C -0.063 174.496 174.600 -0.068 0.000 1.280 593 S CA -0.581 57.565 58.200 -0.091 0.000 0.946 593 S CB -0.421 62.709 63.200 -0.117 0.000 1.501 593 S HN 0.553 nan 8.310 nan 0.000 0.498 594 R N 0.000 120.467 120.500 -0.055 0.000 2.786 594 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 594 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 594 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 594 R HN 0.000 nan 8.270 nan 0.000 0.535