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 3p08_1_A DATA FIRST_RESID 394 DATA SEQUENCE SWEIDPKDLT FLKELGTGQF GVVKYGKWRG QYDVAIKMIK EGSMSEDEFI DATA SEQUENCE EEAKVMMNLS HEKLVQLYGV CTKQRPIFII TEYMANGCLL NYLREMRHRF DATA SEQUENCE QTQQLLEMCK DVCEAMEYLE SKQFLHRDLA ARNCLVNDQG VVKVSDFGLS DATA SEQUENCE RXXXXXXXXX XXXXKFPVRW SPPEVLMYSK FSSKSDIWAF GVLMWEIYSL DATA SEQUENCE GKMPYERFTN SETAEHIAQG LRLYRPHLAS EKVYTIMYSC WHEKADERPT DATA SEQUENCE FKILLSNILD VMDEE 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 394 S HA 0.000 nan 4.470 nan 0.000 0.327 394 S C 0.000 174.578 174.600 -0.037 0.000 1.055 394 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 394 S CB 0.000 62.863 63.200 -0.561 0.000 0.593 395 W N 1.721 123.022 121.300 0.003 0.000 2.640 395 W HA 0.627 5.297 4.660 0.017 0.000 0.268 395 W C 0.647 177.143 176.519 -0.039 0.000 1.263 395 W CA 0.824 58.151 57.345 -0.030 0.000 1.344 395 W CB -0.392 29.035 29.460 -0.055 0.000 1.093 395 W HN 0.559 nan 8.180 nan 0.000 0.603 396 E N 1.724 121.589 120.200 -0.559 0.000 2.313 396 E HA 0.382 4.743 4.350 0.018 0.000 0.276 396 E C -1.050 175.444 176.600 -0.177 0.000 1.031 396 E CA -0.265 55.939 56.400 -0.326 0.000 0.857 396 E CB 0.614 30.039 29.700 -0.459 0.000 1.040 396 E HN 0.218 nan 8.360 nan 0.000 0.408 397 I N 3.064 123.564 120.570 -0.117 0.000 2.509 397 I HA 0.192 4.373 4.170 0.018 0.000 0.293 397 I C -0.762 175.362 176.117 0.012 0.000 1.020 397 I CA -0.941 60.345 61.300 -0.024 0.000 1.088 397 I CB 1.878 39.820 38.000 -0.096 0.000 1.267 397 I HN 0.485 nan 8.210 nan 0.000 0.430 398 D N 8.076 128.532 120.400 0.093 0.000 2.325 398 D HA 0.216 4.867 4.640 0.018 0.000 0.251 398 D C -1.808 174.596 176.300 0.173 0.000 1.196 398 D CA -2.079 51.980 54.000 0.097 0.000 0.866 398 D CB 1.593 42.435 40.800 0.070 0.000 1.101 398 D HN 0.152 nan 8.370 nan 0.000 0.476 399 P HA -0.076 nan 4.420 nan 0.000 0.228 399 P C 0.630 178.008 177.300 0.130 0.000 1.151 399 P CA 0.944 64.190 63.100 0.244 0.000 0.770 399 P CB 0.240 32.107 31.700 0.278 0.000 0.786 400 K N -0.645 119.813 120.400 0.097 0.000 2.366 400 K HA -0.038 4.292 4.320 0.018 0.000 0.198 400 K C 0.954 177.586 176.600 0.054 0.000 1.044 400 K CA 0.687 57.005 56.287 0.052 0.000 0.973 400 K CB -0.199 32.319 32.500 0.030 0.000 0.767 400 K HN 0.160 nan 8.250 nan 0.000 0.475 401 D N 0.795 121.260 120.400 0.109 0.000 2.349 401 D HA 0.006 4.657 4.640 0.018 0.000 0.224 401 D C 0.110 176.510 176.300 0.167 0.000 1.029 401 D CA 0.523 54.591 54.000 0.114 0.000 0.879 401 D CB 0.235 41.132 40.800 0.162 0.000 0.906 401 D HN 0.148 nan 8.370 nan 0.000 0.528 402 L N 1.367 122.679 121.223 0.149 0.000 2.265 402 L HA 0.233 4.584 4.340 0.018 0.000 0.288 402 L C 0.663 177.542 176.870 0.014 0.000 1.058 402 L CA -0.185 54.718 54.840 0.105 0.000 0.809 402 L CB 1.288 43.384 42.059 0.061 0.000 1.179 402 L HN -0.121 nan 8.230 nan 0.000 0.429 403 T N -1.572 112.987 114.554 0.009 0.000 2.907 403 T HA 0.595 4.956 4.350 0.018 0.000 0.290 403 T C -0.022 174.694 174.700 0.027 0.000 1.066 403 T CA -0.692 61.351 62.100 -0.096 0.000 1.012 403 T CB 1.333 70.082 68.868 -0.200 0.000 1.184 403 T HN 0.323 nan 8.240 nan 0.000 0.522 404 F N -0.552 119.414 119.950 0.028 0.000 2.969 404 F HA -0.140 4.399 4.527 0.019 0.000 0.273 404 F C 0.226 176.086 175.800 0.099 0.000 0.986 404 F CA -0.372 57.675 58.000 0.078 0.000 0.926 404 F CB -1.849 37.236 39.000 0.142 0.000 0.887 404 F HN 0.499 nan 8.300 nan 0.000 0.816 405 L N 1.280 122.589 121.223 0.144 0.000 2.410 405 L HA 0.244 4.595 4.340 0.018 0.000 0.273 405 L C 0.599 177.563 176.870 0.156 0.000 1.144 405 L CA 0.606 55.504 54.840 0.097 0.000 0.863 405 L CB 0.728 42.793 42.059 0.011 0.000 1.140 405 L HN 0.240 nan 8.230 nan 0.000 0.463 406 K N 2.580 123.103 120.400 0.206 0.000 2.482 406 K HA 0.502 4.833 4.320 0.018 0.000 0.257 406 K C -1.255 175.418 176.600 0.123 0.000 0.969 406 K CA -0.975 55.411 56.287 0.165 0.000 0.842 406 K CB 2.269 34.866 32.500 0.162 0.000 1.359 406 K HN 0.325 nan 8.250 nan 0.000 0.441 407 E N 2.006 122.253 120.200 0.079 0.000 2.114 407 E HA 0.357 4.718 4.350 0.018 0.000 0.266 407 E C -1.071 175.567 176.600 0.063 0.000 0.896 407 E CA -0.266 56.177 56.400 0.071 0.000 0.750 407 E CB 0.996 30.729 29.700 0.054 0.000 1.121 407 E HN 0.253 nan 8.360 nan 0.000 0.413 408 L N 1.676 122.948 121.223 0.082 0.000 2.334 408 L HA 0.674 5.025 4.340 0.018 0.000 0.273 408 L C 0.824 177.747 176.870 0.089 0.000 1.013 408 L CA -1.323 53.560 54.840 0.071 0.000 0.816 408 L CB 1.907 44.013 42.059 0.078 0.000 1.278 408 L HN 0.599 nan 8.230 nan 0.000 0.431 409 G N -0.077 108.764 108.800 0.069 0.000 2.467 409 G HA2 0.417 4.388 3.960 0.018 0.000 0.257 409 G HA3 0.417 4.388 3.960 0.018 0.000 0.257 409 G C -0.601 174.346 174.900 0.079 0.000 1.227 409 G CA -0.012 45.128 45.100 0.067 0.000 0.835 409 G HN 0.456 nan 8.290 nan 0.000 0.556 410 T N 0.042 114.640 114.554 0.073 0.000 3.011 410 T HA 0.599 4.960 4.350 0.018 0.000 0.303 410 T C 0.592 175.321 174.700 0.048 0.000 0.997 410 T CA 1.289 63.429 62.100 0.067 0.000 1.007 410 T CB 0.319 69.233 68.868 0.077 0.000 1.017 410 T HN 2.230 nan 8.240 nan 0.000 0.443 411 G N 3.685 112.505 108.800 0.035 0.000 2.601 411 G HA2 -0.273 3.697 3.960 0.018 0.000 0.261 411 G HA3 -0.273 3.697 3.960 0.018 0.000 0.261 411 G C 0.589 175.446 174.900 -0.072 0.000 1.289 411 G CA 0.870 45.972 45.100 0.003 0.000 0.920 411 G HN 0.872 nan 8.290 nan 0.000 0.571 412 Q N -1.695 118.004 119.800 -0.169 0.000 2.096 412 Q HA 0.161 4.512 4.340 0.018 0.000 0.197 412 Q C 1.899 177.532 176.000 -0.612 0.000 0.964 412 Q CA 1.985 57.508 55.803 -0.466 0.000 0.838 412 Q CB -0.027 28.300 28.738 -0.684 0.000 0.906 412 Q HN 0.582 nan 8.270 nan 0.000 0.444 413 F N -1.230 118.744 119.950 0.041 0.000 2.746 413 F HA 0.361 4.899 4.527 0.019 0.000 0.320 413 F C 0.910 176.735 175.800 0.042 0.000 1.097 413 F CA -0.119 57.904 58.000 0.039 0.000 1.195 413 F CB 0.258 39.279 39.000 0.036 0.000 1.056 413 F HN -0.039 nan 8.300 nan 0.000 0.562 414 G N 1.016 109.917 108.800 0.167 0.000 2.594 414 G HA2 0.454 4.425 3.960 0.018 0.000 0.243 414 G HA3 0.454 4.425 3.960 0.018 0.000 0.243 414 G C -0.789 174.177 174.900 0.111 0.000 1.229 414 G CA -0.062 45.114 45.100 0.127 0.000 0.843 414 G HN -0.054 nan 8.290 nan 0.000 0.578 415 V N 0.175 120.150 119.914 0.102 0.000 2.925 415 V HA 0.578 4.709 4.120 0.018 0.000 0.311 415 V C -0.453 175.703 176.094 0.104 0.000 1.104 415 V CA -0.736 61.623 62.300 0.098 0.000 0.954 415 V CB 1.941 33.817 31.823 0.088 0.000 1.022 415 V HN 0.605 nan 8.190 nan 0.000 0.427 416 V N 2.343 122.332 119.914 0.125 0.000 2.735 416 V HA 0.536 4.667 4.120 0.018 0.000 0.310 416 V C -0.427 175.754 176.094 0.145 0.000 1.061 416 V CA -1.041 61.352 62.300 0.155 0.000 0.913 416 V CB 2.211 34.181 31.823 0.245 0.000 1.005 416 V HN 0.851 nan 8.190 nan 0.000 0.428 417 K N 3.484 123.955 120.400 0.119 0.000 2.284 417 K HA 0.335 4.665 4.320 0.018 0.000 0.287 417 K C -1.101 175.572 176.600 0.121 0.000 1.081 417 K CA -0.143 56.198 56.287 0.090 0.000 0.910 417 K CB 0.219 32.731 32.500 0.021 0.000 1.088 417 K HN 0.605 nan 8.250 nan 0.000 0.478 418 Y N 2.589 122.882 120.300 -0.013 0.000 2.352 418 Y HA 0.668 5.228 4.550 0.018 0.000 0.326 418 Y C 0.147 176.021 175.900 -0.043 0.000 1.166 418 Y CA -0.099 57.951 58.100 -0.083 0.000 1.182 418 Y CB 1.458 39.778 38.460 -0.233 0.000 1.216 418 Y HN 0.652 nan 8.280 nan 0.000 0.474 419 G N 4.215 112.476 108.800 -0.898 0.000 2.708 419 G HA2 0.426 4.396 3.960 0.018 0.000 0.289 419 G HA3 0.426 4.396 3.960 0.018 0.000 0.289 419 G C -2.130 172.273 174.900 -0.827 0.000 1.416 419 G CA -1.264 43.439 45.100 -0.663 0.000 0.829 419 G HN 0.620 nan 8.290 nan 0.000 0.480 420 K N -0.380 119.865 120.400 -0.258 0.000 2.244 420 K HA 0.474 4.805 4.320 0.018 0.000 0.260 420 K C -1.631 175.055 176.600 0.144 0.000 0.951 420 K CA -0.776 55.503 56.287 -0.013 0.000 0.826 420 K CB 1.750 34.361 32.500 0.186 0.000 1.108 420 K HN 0.465 nan 8.250 nan 0.000 0.433 421 W N 4.908 126.200 121.300 -0.013 0.000 2.429 421 W HA 0.328 4.998 4.660 0.017 0.000 0.314 421 W C -0.305 176.229 176.519 0.026 0.000 1.062 421 W CA -0.726 56.610 57.345 -0.016 0.000 1.211 421 W CB 0.679 30.095 29.460 -0.072 0.000 1.305 421 W HN 0.769 nan 8.180 nan 0.000 0.476 422 R N 4.428 124.679 120.500 -0.414 0.000 3.641 422 R HA -0.222 4.129 4.340 0.018 0.000 0.286 422 R C 1.193 177.389 176.300 -0.173 0.000 1.153 422 R CA 1.237 57.059 56.100 -0.463 0.000 0.775 422 R CB -1.716 28.025 30.300 -0.932 0.000 1.215 422 R HN 1.381 nan 8.270 nan 0.000 0.474 423 G N -0.901 107.876 108.800 -0.038 0.000 2.245 423 G HA2 -0.386 3.585 3.960 0.018 0.000 0.264 423 G HA3 -0.386 3.585 3.960 0.018 0.000 0.264 423 G C 0.533 175.458 174.900 0.041 0.000 0.985 423 G CA 0.865 45.984 45.100 0.031 0.000 0.625 423 G HN 0.514 nan 8.290 nan 0.000 0.536 424 Q N -1.508 118.315 119.800 0.039 0.000 2.040 424 Q HA 0.289 4.640 4.340 0.018 0.000 0.212 424 Q C -0.694 175.180 176.000 -0.209 0.000 0.766 424 Q CA -0.159 55.597 55.803 -0.078 0.000 0.967 424 Q CB 1.122 29.752 28.738 -0.180 0.000 1.202 424 Q HN 0.557 nan 8.270 nan 0.000 0.446 425 Y N 1.023 121.295 120.300 -0.046 0.000 2.328 425 Y HA 0.268 4.830 4.550 0.018 0.000 0.337 425 Y C -0.235 175.703 175.900 0.064 0.000 0.966 425 Y CA -1.232 56.865 58.100 -0.005 0.000 1.136 425 Y CB 1.125 39.526 38.460 -0.098 0.000 1.170 425 Y HN -0.107 nan 8.280 nan 0.000 0.470 426 D N 3.929 124.459 120.400 0.217 0.000 2.343 426 D HA 0.288 4.938 4.640 0.018 0.000 0.255 426 D C -0.377 176.099 176.300 0.294 0.000 1.187 426 D CA 0.201 54.325 54.000 0.207 0.000 0.875 426 D CB 1.394 42.418 40.800 0.372 0.000 1.136 426 D HN 0.358 nan 8.370 nan 0.000 0.469 427 V N -1.059 118.900 119.914 0.075 0.000 2.914 427 V HA 0.891 5.021 4.120 0.018 0.000 0.314 427 V C -0.414 175.757 176.094 0.128 0.000 1.084 427 V CA -1.198 61.226 62.300 0.205 0.000 0.963 427 V CB 1.798 33.728 31.823 0.179 0.000 1.025 427 V HN 0.510 nan 8.190 nan 0.000 0.432 428 A N 3.946 126.911 122.820 0.241 0.000 2.306 428 A HA 0.895 5.226 4.320 0.018 0.000 0.314 428 A C -0.449 177.195 177.584 0.099 0.000 1.164 428 A CA -0.730 51.430 52.037 0.205 0.000 0.822 428 A CB 0.591 19.745 19.000 0.255 0.000 1.130 428 A HN 0.922 nan 8.150 nan 0.000 0.496 429 I N 1.883 122.485 120.570 0.053 0.000 2.362 429 I HA 0.332 4.513 4.170 0.018 0.000 0.289 429 I C -0.214 175.922 176.117 0.031 0.000 0.994 429 I CA -0.212 61.093 61.300 0.008 0.000 1.158 429 I CB 1.660 39.581 38.000 -0.131 0.000 1.315 429 I HN 0.598 nan 8.210 nan 0.000 0.451 430 K N 6.799 127.245 120.400 0.076 0.000 2.324 430 K HA 0.673 5.004 4.320 0.018 0.000 0.253 430 K C -0.995 175.671 176.600 0.111 0.000 0.932 430 K CA -0.697 55.634 56.287 0.073 0.000 0.799 430 K CB 2.618 35.154 32.500 0.059 0.000 1.154 430 K HN 0.459 nan 8.250 nan 0.000 0.425 431 M N 2.280 121.926 119.600 0.077 0.000 2.342 431 M HA 0.351 4.841 4.480 0.018 0.000 0.332 431 M C -0.463 175.861 176.300 0.039 0.000 1.166 431 M CA -0.907 54.442 55.300 0.081 0.000 1.086 431 M CB 0.801 33.434 32.600 0.054 0.000 1.541 431 M HN 0.345 nan 8.290 nan 0.000 0.462 432 I N 2.852 123.420 120.570 -0.003 0.000 2.331 432 I HA 0.185 4.365 4.170 0.018 0.000 0.292 432 I C 0.183 176.267 176.117 -0.055 0.000 0.998 432 I CA -0.454 60.815 61.300 -0.051 0.000 1.267 432 I CB 0.908 38.795 38.000 -0.188 0.000 1.386 432 I HN 0.381 nan 8.210 nan 0.000 0.476 433 K N 5.933 126.314 120.400 -0.031 0.000 2.466 433 K HA -0.014 4.316 4.320 0.018 0.000 0.278 433 K C 0.082 176.654 176.600 -0.046 0.000 1.048 433 K CA 0.302 56.573 56.287 -0.026 0.000 1.088 433 K CB 0.124 32.618 32.500 -0.010 0.000 0.884 433 K HN 0.560 nan 8.250 nan 0.000 0.478 434 E N 0.217 120.393 120.200 -0.041 0.000 2.413 434 E HA 0.033 4.394 4.350 0.018 0.000 0.263 434 E C 1.004 177.583 176.600 -0.036 0.000 1.015 434 E CA 0.728 57.099 56.400 -0.047 0.000 0.916 434 E CB 0.329 30.009 29.700 -0.034 0.000 0.947 434 E HN 0.781 nan 8.360 nan 0.000 0.440 435 G N 2.134 110.910 108.800 -0.040 0.000 2.189 435 G HA2 -0.398 3.573 3.960 0.018 0.000 0.267 435 G HA3 -0.398 3.573 3.960 0.018 0.000 0.267 435 G C 1.027 175.917 174.900 -0.017 0.000 0.975 435 G CA 0.910 45.995 45.100 -0.025 0.000 0.644 435 G HN 0.615 nan 8.290 nan 0.000 0.537 436 S N -1.476 114.214 115.700 -0.018 0.000 2.522 436 S HA 0.564 5.045 4.470 0.018 0.000 0.227 436 S C 0.806 175.408 174.600 0.004 0.000 0.986 436 S CA 1.265 59.462 58.200 -0.005 0.000 0.929 436 S CB 0.341 63.539 63.200 -0.003 0.000 0.769 436 S HN 0.694 nan 8.310 nan 0.000 0.529 437 M N 1.769 121.370 119.600 0.002 0.000 2.470 437 M HA 0.369 4.860 4.480 0.018 0.000 0.285 437 M C -1.002 175.309 176.300 0.018 0.000 1.213 437 M CA -0.435 54.881 55.300 0.026 0.000 0.901 437 M CB 2.366 35.009 32.600 0.073 0.000 1.718 437 M HN 0.246 nan 8.290 nan 0.000 0.469 438 S N 0.788 116.505 115.700 0.029 0.000 2.592 438 S HA 0.180 4.661 4.470 0.018 0.000 0.271 438 S C 0.681 175.315 174.600 0.057 0.000 1.326 438 S CA -0.333 57.882 58.200 0.026 0.000 1.024 438 S CB 1.375 64.587 63.200 0.019 0.000 0.921 438 S HN 0.918 nan 8.310 nan 0.000 0.527 439 E N 0.973 121.198 120.200 0.042 0.000 2.085 439 E HA -0.226 4.134 4.350 0.018 0.000 0.194 439 E C 0.837 177.505 176.600 0.113 0.000 0.994 439 E CA 1.738 58.183 56.400 0.076 0.000 0.801 439 E CB -0.143 29.582 29.700 0.041 0.000 0.743 439 E HN 0.772 nan 8.360 nan 0.000 0.453 440 D N 0.157 120.589 120.400 0.053 0.000 2.144 440 D HA -0.157 4.494 4.640 0.018 0.000 0.200 440 D C 1.724 178.022 176.300 -0.004 0.000 0.978 440 D CA 0.901 54.909 54.000 0.013 0.000 0.833 440 D CB -0.210 40.588 40.800 -0.004 0.000 0.961 440 D HN 0.270 nan 8.370 nan 0.000 0.470 441 E N -0.847 119.367 120.200 0.024 0.000 2.150 441 E HA -0.144 4.217 4.350 0.018 0.000 0.193 441 E C 1.763 178.377 176.600 0.024 0.000 0.985 441 E CA 0.370 56.777 56.400 0.012 0.000 0.814 441 E CB -0.072 29.644 29.700 0.026 0.000 0.752 441 E HN 0.222 nan 8.360 nan 0.000 0.466 442 F N 0.622 120.536 119.950 -0.060 0.000 2.163 442 F HA -0.062 4.476 4.527 0.018 0.000 0.297 442 F C 1.749 177.496 175.800 -0.089 0.000 1.094 442 F CA 1.145 59.108 58.000 -0.062 0.000 1.290 442 F CB -0.063 38.908 39.000 -0.049 0.000 1.017 442 F HN -0.038 nan 8.300 nan 0.000 0.483 443 I N 1.057 121.525 120.570 -0.170 0.000 2.179 443 I HA -0.293 3.888 4.170 0.018 0.000 0.242 443 I C 2.490 178.346 176.117 -0.436 0.000 1.088 443 I CA 1.818 62.907 61.300 -0.352 0.000 1.357 443 I CB -0.730 37.123 38.000 -0.245 0.000 1.051 443 I HN 0.297 nan 8.210 nan 0.000 0.409 444 E N 1.156 121.174 120.200 -0.304 0.000 2.058 444 E HA -0.278 4.083 4.350 0.018 0.000 0.194 444 E C 1.885 178.348 176.600 -0.227 0.000 0.997 444 E CA 1.423 57.670 56.400 -0.254 0.000 0.801 444 E CB -0.484 29.118 29.700 -0.163 0.000 0.746 444 E HN 0.513 nan 8.360 nan 0.000 0.450 445 E N 0.749 120.812 120.200 -0.228 0.000 2.106 445 E HA -0.161 4.199 4.350 0.018 0.000 0.192 445 E C 2.210 178.656 176.600 -0.258 0.000 0.984 445 E CA 0.913 57.202 56.400 -0.184 0.000 0.806 445 E CB -0.141 29.466 29.700 -0.154 0.000 0.750 445 E HN 0.438 nan 8.360 nan 0.000 0.458 446 A N 1.649 124.195 122.820 -0.458 0.000 1.933 446 A HA -0.227 4.104 4.320 0.018 0.000 0.218 446 A C 1.971 179.404 177.584 -0.252 0.000 1.175 446 A CA 1.495 53.273 52.037 -0.433 0.000 0.628 446 A CB -0.274 18.352 19.000 -0.622 0.000 0.814 446 A HN 0.063 nan 8.150 nan 0.000 0.444 447 K N -0.466 119.774 120.400 -0.266 0.000 2.057 447 K HA -0.074 4.256 4.320 0.018 0.000 0.207 447 K C 1.856 178.389 176.600 -0.112 0.000 1.049 447 K CA 1.439 57.614 56.287 -0.187 0.000 0.931 447 K CB -0.360 31.977 32.500 -0.271 0.000 0.714 447 K HN 0.315 nan 8.250 nan 0.000 0.440 448 V N 1.447 121.298 119.914 -0.104 0.000 2.295 448 V HA -0.272 3.858 4.120 0.018 0.000 0.246 448 V C 2.237 178.278 176.094 -0.089 0.000 1.049 448 V CA 1.767 64.036 62.300 -0.053 0.000 1.024 448 V CB -0.401 31.443 31.823 0.034 0.000 0.648 448 V HN 0.349 nan 8.190 nan 0.000 0.447 449 M N -1.427 118.108 119.600 -0.108 0.000 2.229 449 M HA -0.151 4.340 4.480 0.018 0.000 0.264 449 M C 2.218 178.486 176.300 -0.055 0.000 1.063 449 M CA 1.839 57.072 55.300 -0.111 0.000 1.114 449 M CB -0.282 32.222 32.600 -0.159 0.000 1.387 449 M HN 0.281 nan 8.290 nan 0.000 0.420 450 M N -0.409 119.158 119.600 -0.055 0.000 2.349 450 M HA -0.115 4.376 4.480 0.018 0.000 0.266 450 M C 1.147 177.460 176.300 0.021 0.000 1.076 450 M CA 0.948 56.241 55.300 -0.012 0.000 1.126 450 M CB -0.181 32.426 32.600 0.011 0.000 1.392 450 M HN 0.210 nan 8.290 nan 0.000 0.440 451 N N 0.568 119.275 118.700 0.012 0.000 2.515 451 N HA 0.077 4.828 4.740 0.018 0.000 0.185 451 N C -0.071 175.480 175.510 0.068 0.000 1.109 451 N CA 0.572 53.644 53.050 0.036 0.000 0.903 451 N CB 0.006 38.504 38.487 0.019 0.000 0.969 451 N HN 0.342 nan 8.380 nan 0.000 0.450 452 L N 1.223 122.477 121.223 0.053 0.000 2.356 452 L HA 0.189 4.540 4.340 0.018 0.000 0.282 452 L C -0.068 176.868 176.870 0.110 0.000 1.132 452 L CA -0.083 54.846 54.840 0.148 0.000 0.923 452 L CB 0.348 42.403 42.059 -0.006 0.000 1.278 452 L HN -0.229 nan 8.230 nan 0.000 0.436 453 S N 2.266 118.014 115.700 0.080 0.000 2.498 453 S HA 0.452 4.933 4.470 0.018 0.000 0.324 453 S C -0.800 173.525 174.600 -0.458 0.000 1.071 453 S CA -0.449 57.686 58.200 -0.108 0.000 1.113 453 S CB 0.469 63.660 63.200 -0.015 0.000 0.976 453 S HN 0.461 nan 8.310 nan 0.000 0.462 454 H N 2.178 120.906 119.070 -0.570 0.000 2.974 454 H HA 0.154 4.720 4.556 0.017 0.000 0.366 454 H C 0.600 175.749 175.328 -0.299 0.000 1.155 454 H CA -0.490 55.179 56.048 -0.632 0.000 1.186 454 H CB 1.598 30.762 29.762 -0.997 0.000 1.799 454 H HN 0.711 nan 8.280 nan 0.000 0.541 455 E N 2.228 122.074 120.200 -0.591 0.000 2.265 455 E HA -0.124 4.236 4.350 0.018 0.000 0.196 455 E C 0.317 176.854 176.600 -0.106 0.000 0.996 455 E CA 0.815 57.044 56.400 -0.285 0.000 0.832 455 E CB 0.246 29.776 29.700 -0.283 0.000 0.756 455 E HN 0.211 nan 8.360 nan 0.000 0.491 456 K N 0.501 120.938 120.400 0.061 0.000 2.372 456 K HA 0.292 4.623 4.320 0.018 0.000 0.200 456 K C 0.060 176.701 176.600 0.068 0.000 1.022 456 K CA 0.006 56.365 56.287 0.120 0.000 1.125 456 K CB 0.592 33.197 32.500 0.175 0.000 0.855 456 K HN 0.202 nan 8.250 nan 0.000 0.524 457 L N 1.311 122.556 121.223 0.037 0.000 2.307 457 L HA 0.289 4.640 4.340 0.018 0.000 0.284 457 L C -0.091 176.831 176.870 0.086 0.000 1.023 457 L CA -1.030 53.819 54.840 0.016 0.000 0.810 457 L CB 2.011 44.005 42.059 -0.107 0.000 1.231 457 L HN -0.291 nan 8.230 nan 0.000 0.423 458 V N 3.934 123.949 119.914 0.169 0.000 2.450 458 V HA -0.014 4.117 4.120 0.018 0.000 0.281 458 V C 0.418 176.538 176.094 0.044 0.000 1.019 458 V CA -0.342 62.011 62.300 0.090 0.000 1.062 458 V CB 0.482 32.350 31.823 0.076 0.000 0.979 458 V HN 0.649 nan 8.190 nan 0.000 0.477 459 Q N 3.236 122.970 119.800 -0.110 0.000 2.327 459 Q HA 0.329 4.680 4.340 0.018 0.000 0.254 459 Q C -0.394 175.325 176.000 -0.468 0.000 0.952 459 Q CA -0.576 55.075 55.803 -0.253 0.000 0.884 459 Q CB 1.711 30.254 28.738 -0.325 0.000 1.224 459 Q HN 0.615 nan 8.270 nan 0.000 0.422 460 L N 2.806 123.824 121.223 -0.341 0.000 2.265 460 L HA 0.167 4.518 4.340 0.018 0.000 0.288 460 L C -0.222 176.466 176.870 -0.304 0.000 1.058 460 L CA 0.379 55.021 54.840 -0.330 0.000 0.809 460 L CB 0.414 42.337 42.059 -0.227 0.000 1.179 460 L HN 0.594 nan 8.230 nan 0.000 0.429 461 Y N 3.974 124.169 120.300 -0.176 0.000 2.503 461 Y HA 0.503 5.063 4.550 0.017 0.000 0.277 461 Y C 1.398 177.059 175.900 -0.398 0.000 1.102 461 Y CA 0.095 58.003 58.100 -0.320 0.000 1.261 461 Y CB 0.710 38.803 38.460 -0.611 0.000 1.096 461 Y HN 0.752 nan 8.280 nan 0.000 0.546 462 G N -0.284 108.407 108.800 -0.182 0.000 2.324 462 G HA2 0.376 4.347 3.960 0.018 0.000 0.293 462 G HA3 0.376 4.347 3.960 0.018 0.000 0.293 462 G C -1.969 172.870 174.900 -0.103 0.000 1.297 462 G CA -0.335 44.682 45.100 -0.137 0.000 0.853 462 G HN 0.200 nan 8.290 nan 0.000 0.535 463 V N -3.362 116.521 119.914 -0.052 0.000 3.007 463 V HA 0.841 4.971 4.120 0.018 0.000 0.311 463 V C -0.404 175.558 176.094 -0.220 0.000 1.120 463 V CA -0.936 61.342 62.300 -0.037 0.000 0.980 463 V CB 1.313 33.286 31.823 0.249 0.000 1.033 463 V HN 1.698 nan 8.190 nan 0.000 0.429 464 C N 2.399 121.353 119.300 -0.576 0.000 2.319 464 C HA 0.760 5.231 4.460 0.018 0.000 0.323 464 C C 1.144 175.893 174.990 -0.402 0.000 1.277 464 C CA 0.660 59.301 59.018 -0.628 0.000 1.517 464 C CB 0.715 27.755 27.740 -1.167 0.000 2.206 464 C HN 1.083 nan 8.230 nan 0.000 0.486 465 T N 3.048 117.502 114.554 -0.168 0.000 2.955 465 T HA 0.099 4.460 4.350 0.018 0.000 0.251 465 T C 1.411 176.072 174.700 -0.066 0.000 1.002 465 T CA 0.275 62.323 62.100 -0.086 0.000 0.970 465 T CB -0.032 68.881 68.868 0.075 0.000 1.091 465 T HN 0.648 nan 8.240 nan 0.000 0.495 466 K N 1.933 122.298 120.400 -0.058 0.000 2.591 466 K HA 0.231 4.562 4.320 0.018 0.000 0.197 466 K C 0.508 177.096 176.600 -0.020 0.000 1.026 466 K CA 0.201 56.472 56.287 -0.027 0.000 1.127 466 K CB 0.095 32.584 32.500 -0.019 0.000 0.871 466 K HN 0.458 nan 8.250 nan 0.000 0.507 467 Q N -0.094 119.685 119.800 -0.035 0.000 2.565 467 Q HA 0.425 4.775 4.340 0.018 0.000 0.294 467 Q C -1.485 174.508 176.000 -0.011 0.000 1.005 467 Q CA -0.840 54.964 55.803 0.001 0.000 0.771 467 Q CB 2.270 31.040 28.738 0.053 0.000 1.486 467 Q HN 0.018 nan 8.270 nan 0.000 0.422 468 R N 1.860 122.369 120.500 0.015 0.000 2.502 468 R HA 0.480 4.831 4.340 0.018 0.000 0.298 468 R C -2.394 173.921 176.300 0.025 0.000 1.018 468 R CA -1.316 54.784 56.100 0.001 0.000 0.899 468 R CB 1.339 31.634 30.300 -0.007 0.000 1.181 468 R HN 0.509 nan 8.270 nan 0.000 0.444 469 P HA 0.213 nan 4.420 nan 0.000 0.276 469 P C -0.108 177.192 177.300 -0.000 0.000 1.261 469 P CA -0.452 62.646 63.100 -0.004 0.000 0.800 469 P CB 0.876 32.576 31.700 0.000 0.000 1.066 470 I N 0.711 121.210 120.570 -0.119 0.000 2.815 470 I HA -0.003 4.178 4.170 0.018 0.000 0.291 470 I C 0.628 176.706 176.117 -0.064 0.000 1.209 470 I CA 0.322 61.484 61.300 -0.229 0.000 1.431 470 I CB -0.287 37.387 38.000 -0.544 0.000 1.351 470 I HN 0.342 nan 8.210 nan 0.000 0.585 471 F N 5.880 125.778 119.950 -0.087 0.000 2.603 471 F HA 0.832 5.369 4.527 0.018 0.000 0.317 471 F C -0.670 175.141 175.800 0.019 0.000 1.066 471 F CA -1.284 56.693 58.000 -0.038 0.000 0.941 471 F CB 1.113 40.095 39.000 -0.030 0.000 1.291 471 F HN 0.261 nan 8.300 nan 0.000 0.472 472 I N 1.420 122.155 120.570 0.276 0.000 2.740 472 I HA 0.727 4.908 4.170 0.018 0.000 0.303 472 I C -0.995 175.238 176.117 0.193 0.000 1.044 472 I CA -1.385 60.017 61.300 0.170 0.000 1.064 472 I CB 2.296 40.362 38.000 0.110 0.000 1.249 472 I HN 0.844 nan 8.210 nan 0.000 0.433 473 I N 2.019 122.635 120.570 0.076 0.000 2.406 473 I HA 0.733 4.913 4.170 0.018 0.000 0.290 473 I C -0.156 175.962 176.117 0.002 0.000 0.999 473 I CA -0.199 61.127 61.300 0.043 0.000 1.124 473 I CB 1.853 39.830 38.000 -0.038 0.000 1.289 473 I HN 0.795 nan 8.210 nan 0.000 0.441 474 T N 0.704 115.278 114.554 0.033 0.000 2.930 474 T HA 0.388 4.748 4.350 0.018 0.000 0.290 474 T C -0.278 174.452 174.700 0.051 0.000 1.052 474 T CA -0.811 61.240 62.100 -0.082 0.000 1.017 474 T CB 1.757 70.578 68.868 -0.078 0.000 1.137 474 T HN 0.802 nan 8.240 nan 0.000 0.511 475 E N 0.842 120.966 120.200 -0.127 0.000 2.585 475 E HA -0.011 4.350 4.350 0.018 0.000 0.252 475 E C -1.071 175.658 176.600 0.216 0.000 0.981 475 E CA -0.303 56.188 56.400 0.153 0.000 0.943 475 E CB 0.149 29.859 29.700 0.016 0.000 0.923 475 E HN 0.654 nan 8.360 nan 0.000 0.486 476 Y N 5.632 126.058 120.300 0.211 0.000 2.359 476 Y HA 0.165 4.726 4.550 0.019 0.000 0.330 476 Y C -0.438 175.546 175.900 0.139 0.000 1.143 476 Y CA -0.501 57.708 58.100 0.182 0.000 1.318 476 Y CB 0.631 39.247 38.460 0.261 0.000 1.234 476 Y HN 0.426 nan 8.280 nan 0.000 0.522 477 M N 7.097 126.302 119.600 -0.659 0.000 2.018 477 M HA 0.308 4.799 4.480 0.018 0.000 0.311 477 M C 0.589 176.465 176.300 -0.707 0.000 0.928 477 M CA -0.466 54.545 55.300 -0.481 0.000 0.911 477 M CB 0.962 33.422 32.600 -0.235 0.000 1.447 477 M HN 0.925 nan 8.290 nan 0.000 0.407 478 A N 3.159 125.654 122.820 -0.543 0.000 2.019 478 A HA -0.102 4.228 4.320 0.018 0.000 0.219 478 A C 1.541 179.040 177.584 -0.142 0.000 1.164 478 A CA 1.710 53.565 52.037 -0.304 0.000 0.644 478 A CB -0.465 18.540 19.000 0.008 0.000 0.805 478 A HN 0.878 nan 8.150 nan 0.000 0.449 479 N N -1.333 117.277 118.700 -0.150 0.000 2.336 479 N HA 0.342 5.092 4.740 0.018 0.000 0.189 479 N C 0.912 176.381 175.510 -0.068 0.000 1.113 479 N CA 0.293 53.294 53.050 -0.081 0.000 0.858 479 N CB 0.308 38.692 38.487 -0.172 0.000 0.970 479 N HN 0.626 nan 8.380 nan 0.000 0.471 480 G N 0.907 109.636 108.800 -0.120 0.000 2.598 480 G HA2 -0.341 3.630 3.960 0.018 0.000 0.244 480 G HA3 -0.341 3.630 3.960 0.018 0.000 0.244 480 G C -0.069 174.806 174.900 -0.041 0.000 1.302 480 G CA -0.428 44.634 45.100 -0.063 0.000 0.903 480 G HN 0.364 nan 8.290 nan 0.000 0.575 481 C N 0.131 119.440 119.300 0.015 0.000 2.596 481 C HA 0.315 4.786 4.460 0.018 0.000 0.414 481 C C 2.455 177.488 174.990 0.071 0.000 1.396 481 C CA 0.632 59.672 59.018 0.036 0.000 1.698 481 C CB -0.474 27.300 27.740 0.056 0.000 2.572 481 C HN 1.316 nan 8.230 nan 0.000 0.604 482 L N 5.684 126.938 121.223 0.051 0.000 2.083 482 L HA -0.038 4.313 4.340 0.018 0.000 0.209 482 L C 1.913 178.871 176.870 0.146 0.000 1.083 482 L CA 1.853 56.747 54.840 0.090 0.000 0.752 482 L CB -0.839 41.243 42.059 0.039 0.000 0.899 482 L HN 0.838 nan 8.230 nan 0.000 0.433 483 L N 0.067 121.358 121.223 0.113 0.000 1.994 483 L HA -0.222 4.129 4.340 0.018 0.000 0.208 483 L C 2.240 179.186 176.870 0.127 0.000 1.071 483 L CA 1.830 56.741 54.840 0.118 0.000 0.745 483 L CB -1.107 41.019 42.059 0.112 0.000 0.892 483 L HN 0.367 nan 8.230 nan 0.000 0.431 484 N N -1.512 117.265 118.700 0.129 0.000 2.166 484 N HA -0.253 4.497 4.740 0.018 0.000 0.186 484 N C 1.828 177.431 175.510 0.155 0.000 1.019 484 N CA 1.646 54.769 53.050 0.121 0.000 0.856 484 N CB -0.616 37.935 38.487 0.107 0.000 0.993 484 N HN 0.550 nan 8.380 nan 0.000 0.426 485 Y N 1.212 121.556 120.300 0.074 0.000 2.181 485 Y HA -0.066 4.492 4.550 0.015 0.000 0.288 485 Y C 2.015 178.054 175.900 0.232 0.000 1.146 485 Y CA 1.212 59.389 58.100 0.128 0.000 1.164 485 Y CB -0.143 38.387 38.460 0.118 0.000 0.982 485 Y HN -0.014 nan 8.280 nan 0.000 0.515 486 L N -0.288 121.066 121.223 0.218 0.000 2.093 486 L HA -0.201 4.150 4.340 0.018 0.000 0.208 486 L C 2.330 179.274 176.870 0.123 0.000 1.085 486 L CA 1.448 56.386 54.840 0.162 0.000 0.755 486 L CB -0.376 41.700 42.059 0.027 0.000 0.904 486 L HN 0.133 nan 8.230 nan 0.000 0.435 487 R N -0.451 120.086 120.500 0.062 0.000 2.200 487 R HA -0.081 4.269 4.340 0.018 0.000 0.208 487 R C 1.709 177.975 176.300 -0.057 0.000 1.033 487 R CA 0.333 56.442 56.100 0.014 0.000 1.000 487 R CB -0.035 30.284 30.300 0.032 0.000 0.906 487 R HN 0.296 nan 8.270 nan 0.000 0.462 488 E N 1.638 121.785 120.200 -0.089 0.000 2.463 488 E HA -0.077 4.284 4.350 0.018 0.000 0.191 488 E C 0.542 176.879 176.600 -0.438 0.000 1.083 488 E CA -0.026 56.249 56.400 -0.209 0.000 0.872 488 E CB 0.167 29.785 29.700 -0.136 0.000 0.966 488 E HN 0.195 nan 8.360 nan 0.000 0.491 489 M N -0.668 118.720 119.600 -0.354 0.000 2.793 489 M HA 0.085 4.576 4.480 0.018 0.000 0.215 489 M C 0.891 176.896 176.300 -0.491 0.000 1.087 489 M CA 0.576 55.565 55.300 -0.519 0.000 1.033 489 M CB -0.541 31.939 32.600 -0.201 0.000 1.760 489 M HN -0.065 nan 8.290 nan 0.000 0.514 490 R N -0.074 120.086 120.500 -0.567 0.000 2.276 490 R HA -0.180 4.171 4.340 0.018 0.000 0.243 490 R C 0.727 176.780 176.300 -0.412 0.000 1.161 490 R CA 2.058 57.887 56.100 -0.452 0.000 1.007 490 R CB -1.407 28.628 30.300 -0.442 0.000 0.867 490 R HN 0.760 nan 8.270 nan 0.000 0.472 491 H N -0.687 118.236 119.070 -0.245 0.000 2.570 491 H HA 0.253 4.817 4.556 0.014 0.000 0.268 491 H C 1.987 177.135 175.328 -0.301 0.000 1.175 491 H CA -0.159 55.743 56.048 -0.243 0.000 1.686 491 H CB -0.242 29.377 29.762 -0.238 0.000 1.456 491 H HN -0.097 nan 8.280 nan 0.000 0.592 492 R N 1.536 121.825 120.500 -0.351 0.000 2.051 492 R HA -0.009 4.342 4.340 0.018 0.000 0.225 492 R C 0.088 176.250 176.300 -0.230 0.000 1.155 492 R CA 0.495 56.398 56.100 -0.330 0.000 0.945 492 R CB -1.262 28.802 30.300 -0.394 0.000 0.840 492 R HN 0.144 nan 8.270 nan 0.000 0.432 493 F N 3.866 123.776 119.950 -0.066 0.000 2.514 493 F HA 0.005 4.536 4.527 0.008 0.000 0.399 493 F C 1.026 176.794 175.800 -0.054 0.000 1.011 493 F CA 0.389 58.346 58.000 -0.071 0.000 1.109 493 F CB -0.368 38.562 39.000 -0.116 0.000 0.980 493 F HN 0.135 nan 8.300 nan 0.000 0.538 494 Q N 1.565 121.462 119.800 0.162 0.000 2.260 494 Q HA 0.166 4.516 4.340 0.018 0.000 0.238 494 Q C 1.315 177.356 176.000 0.068 0.000 0.948 494 Q CA -0.303 55.556 55.803 0.092 0.000 0.895 494 Q CB 1.219 30.001 28.738 0.073 0.000 1.218 494 Q HN 0.664 nan 8.270 nan 0.000 0.470 495 T N 1.067 115.655 114.554 0.057 0.000 2.833 495 T HA -0.185 4.175 4.350 0.018 0.000 0.269 495 T C 1.424 176.156 174.700 0.053 0.000 1.054 495 T CA 1.287 63.423 62.100 0.059 0.000 1.135 495 T CB 0.007 68.946 68.868 0.117 0.000 0.869 495 T HN 0.478 nan 8.240 nan 0.000 0.466 496 Q N 1.277 121.111 119.800 0.057 0.000 2.124 496 Q HA -0.062 4.289 4.340 0.018 0.000 0.202 496 Q C 2.422 178.441 176.000 0.031 0.000 0.977 496 Q CA 1.326 57.161 55.803 0.054 0.000 0.850 496 Q CB -0.337 28.432 28.738 0.053 0.000 0.901 496 Q HN 0.604 nan 8.270 nan 0.000 0.429 497 Q N -0.484 119.332 119.800 0.027 0.000 2.119 497 Q HA -0.091 4.260 4.340 0.018 0.000 0.201 497 Q C 1.824 177.757 176.000 -0.112 0.000 0.972 497 Q CA 0.861 56.674 55.803 0.017 0.000 0.847 497 Q CB -0.011 28.805 28.738 0.131 0.000 0.903 497 Q HN 0.294 nan 8.270 nan 0.000 0.433 498 L N -0.107 120.983 121.223 -0.221 0.000 2.056 498 L HA -0.180 4.171 4.340 0.018 0.000 0.207 498 L C 2.139 178.810 176.870 -0.333 0.000 1.078 498 L CA 0.896 55.452 54.840 -0.473 0.000 0.749 498 L CB -0.495 41.056 42.059 -0.848 0.000 0.901 498 L HN 0.209 nan 8.230 nan 0.000 0.433 499 L N -0.249 120.918 121.223 -0.093 0.000 2.083 499 L HA -0.199 4.152 4.340 0.018 0.000 0.209 499 L C 2.499 179.405 176.870 0.060 0.000 1.083 499 L CA 1.656 56.557 54.840 0.101 0.000 0.752 499 L CB -0.496 41.665 42.059 0.171 0.000 0.899 499 L HN 0.307 nan 8.230 nan 0.000 0.433 500 E N -0.680 119.533 120.200 0.021 0.000 2.077 500 E HA -0.246 4.115 4.350 0.018 0.000 0.193 500 E C 2.144 178.755 176.600 0.018 0.000 0.989 500 E CA 1.793 58.210 56.400 0.029 0.000 0.800 500 E CB -0.239 29.476 29.700 0.026 0.000 0.746 500 E HN 0.502 nan 8.360 nan 0.000 0.452 501 M N -0.428 119.153 119.600 -0.032 0.000 2.073 501 M HA -0.267 4.223 4.480 0.018 0.000 0.258 501 M C 2.483 178.800 176.300 0.028 0.000 1.070 501 M CA 1.734 57.010 55.300 -0.040 0.000 1.103 501 M CB -0.593 31.925 32.600 -0.138 0.000 1.321 501 M HN 0.293 nan 8.290 nan 0.000 0.405 502 C N 0.223 119.551 119.300 0.048 0.000 2.413 502 C HA -0.169 4.302 4.460 0.018 0.000 0.276 502 C C 2.764 177.920 174.990 0.277 0.000 1.248 502 C CA 1.108 60.231 59.018 0.174 0.000 1.742 502 C CB -1.039 26.813 27.740 0.187 0.000 2.017 502 C HN 0.544 nan 8.230 nan 0.000 0.481 503 K N 0.937 121.439 120.400 0.171 0.000 2.026 503 K HA -0.189 4.141 4.320 0.018 0.000 0.208 503 K C 1.569 178.231 176.600 0.102 0.000 1.048 503 K CA 1.993 58.361 56.287 0.134 0.000 0.929 503 K CB -0.335 32.221 32.500 0.093 0.000 0.713 503 K HN 0.379 nan 8.250 nan 0.000 0.439 504 D N 0.502 120.952 120.400 0.084 0.000 2.116 504 D HA -0.173 4.477 4.640 0.018 0.000 0.193 504 D C 1.996 178.332 176.300 0.060 0.000 0.998 504 D CA 1.419 55.457 54.000 0.063 0.000 0.836 504 D CB -0.267 40.557 40.800 0.041 0.000 0.951 504 D HN 0.093 nan 8.370 nan 0.000 0.449 505 V N 0.391 120.370 119.914 0.107 0.000 2.379 505 V HA -0.212 3.919 4.120 0.018 0.000 0.245 505 V C 2.716 178.795 176.094 -0.025 0.000 1.044 505 V CA 1.184 63.552 62.300 0.113 0.000 1.036 505 V CB -0.412 31.581 31.823 0.283 0.000 0.664 505 V HN 0.336 nan 8.190 nan 0.000 0.453 506 C N 0.144 119.439 119.300 -0.010 0.000 2.425 506 C HA -0.160 4.311 4.460 0.018 0.000 0.277 506 C C 2.689 177.531 174.990 -0.247 0.000 1.280 506 C CA 1.445 60.282 59.018 -0.302 0.000 1.744 506 C CB -0.942 26.714 27.740 -0.140 0.000 1.989 506 C HN 0.642 nan 8.230 nan 0.000 0.491 507 E N 0.307 120.434 120.200 -0.122 0.000 2.051 507 E HA -0.148 4.213 4.350 0.018 0.000 0.192 507 E C 2.412 178.796 176.600 -0.361 0.000 0.991 507 E CA 1.354 57.680 56.400 -0.124 0.000 0.799 507 E CB -0.273 29.460 29.700 0.056 0.000 0.748 507 E HN 0.721 nan 8.360 nan 0.000 0.449 508 A N 1.010 123.638 122.820 -0.321 0.000 1.933 508 A HA -0.187 4.144 4.320 0.018 0.000 0.218 508 A C 2.108 179.447 177.584 -0.408 0.000 1.175 508 A CA 1.341 53.139 52.037 -0.399 0.000 0.628 508 A CB -0.257 18.624 19.000 -0.198 0.000 0.814 508 A HN 0.137 nan 8.150 nan 0.000 0.444 509 M N -0.913 118.368 119.600 -0.532 0.000 2.288 509 M HA -0.027 4.464 4.480 0.018 0.000 0.266 509 M C 1.994 177.868 176.300 -0.709 0.000 1.072 509 M CA 1.236 56.017 55.300 -0.865 0.000 1.132 509 M CB -1.178 30.398 32.600 -1.707 0.000 1.386 509 M HN 0.661 nan 8.290 nan 0.000 0.432 510 E N -0.219 119.719 120.200 -0.436 0.000 2.077 510 E HA -0.238 4.122 4.350 0.018 0.000 0.193 510 E C 2.035 178.553 176.600 -0.137 0.000 0.989 510 E CA 1.192 57.503 56.400 -0.147 0.000 0.800 510 E CB -0.182 29.475 29.700 -0.071 0.000 0.746 510 E HN 0.492 nan 8.360 nan 0.000 0.452 511 Y N 1.331 121.423 120.300 -0.347 0.000 2.097 511 Y HA -0.265 4.296 4.550 0.018 0.000 0.282 511 Y C 2.183 177.953 175.900 -0.218 0.000 1.152 511 Y CA 1.912 59.825 58.100 -0.313 0.000 1.136 511 Y CB -0.288 37.839 38.460 -0.555 0.000 0.975 511 Y HN 0.016 nan 8.280 nan 0.000 0.498 512 L N 0.204 121.282 121.223 -0.242 0.000 2.012 512 L HA -0.261 4.090 4.340 0.018 0.000 0.210 512 L C 2.598 179.393 176.870 -0.124 0.000 1.073 512 L CA 2.007 56.721 54.840 -0.209 0.000 0.748 512 L CB -0.741 41.248 42.059 -0.118 0.000 0.891 512 L HN 0.379 nan 8.230 nan 0.000 0.431 513 E N 0.250 120.402 120.200 -0.080 0.000 2.097 513 E HA -0.282 4.079 4.350 0.018 0.000 0.196 513 E C 2.188 178.765 176.600 -0.039 0.000 1.000 513 E CA 1.795 58.209 56.400 0.022 0.000 0.804 513 E CB 0.018 29.807 29.700 0.149 0.000 0.740 513 E HN 0.510 nan 8.360 nan 0.000 0.454 514 S N -0.359 115.271 115.700 -0.117 0.000 2.474 514 S HA -0.042 4.439 4.470 0.018 0.000 0.235 514 S C 1.456 175.952 174.600 -0.173 0.000 0.997 514 S CA 0.588 58.708 58.200 -0.134 0.000 0.949 514 S CB 0.098 63.207 63.200 -0.151 0.000 0.766 514 S HN 0.086 nan 8.310 nan 0.000 0.517 515 K N 0.414 120.676 120.400 -0.230 0.000 2.399 515 K HA 0.260 4.590 4.320 0.018 0.000 0.204 515 K C -0.046 176.534 176.600 -0.033 0.000 1.023 515 K CA 0.026 56.205 56.287 -0.180 0.000 1.127 515 K CB 0.067 32.376 32.500 -0.317 0.000 0.856 515 K HN 0.366 nan 8.250 nan 0.000 0.514 516 Q N -0.303 119.489 119.800 -0.013 0.000 2.435 516 Q HA -0.205 4.146 4.340 0.018 0.000 0.286 516 Q C -0.700 175.343 176.000 0.072 0.000 1.229 516 Q CA 0.612 56.432 55.803 0.028 0.000 0.884 516 Q CB -2.137 26.608 28.738 0.011 0.000 1.245 516 Q HN 0.301 nan 8.270 nan 0.000 0.488 517 F N 0.227 120.140 119.950 -0.061 0.000 2.427 517 F HA 0.490 5.027 4.527 0.018 0.000 0.346 517 F C -0.235 175.564 175.800 -0.001 0.000 1.120 517 F CA -1.045 56.931 58.000 -0.039 0.000 1.033 517 F CB 0.784 39.745 39.000 -0.066 0.000 1.126 517 F HN -0.026 nan 8.300 nan 0.000 0.462 518 L N 6.546 127.589 121.223 -0.300 0.000 2.289 518 L HA 0.209 4.559 4.340 0.018 0.000 0.285 518 L C 1.257 178.104 176.870 -0.038 0.000 1.049 518 L CA -0.628 54.165 54.840 -0.078 0.000 0.804 518 L CB 1.179 43.197 42.059 -0.069 0.000 1.195 518 L HN 0.733 nan 8.230 nan 0.000 0.428 519 H N 4.289 123.426 119.070 0.111 0.000 2.284 519 H HA -0.022 4.545 4.556 0.018 0.000 0.304 519 H C 1.030 176.422 175.328 0.107 0.000 1.069 519 H CA 1.906 58.062 56.048 0.180 0.000 1.327 519 H CB 0.513 30.378 29.762 0.172 0.000 1.387 519 H HN 0.668 nan 8.280 nan 0.000 0.498 520 R N -1.139 119.576 120.500 0.358 0.000 3.405 520 R HA -0.166 4.185 4.340 0.018 0.000 0.458 520 R C -0.403 176.075 176.300 0.297 0.000 0.589 520 R CA 1.309 57.570 56.100 0.267 0.000 1.480 520 R CB -1.428 28.838 30.300 -0.057 0.000 2.107 520 R HN 0.352 nan 8.270 nan 0.000 0.379 521 D N 0.325 120.992 120.400 0.444 0.000 3.078 521 D HA 0.164 4.815 4.640 0.018 0.000 0.363 521 D C -1.209 175.126 176.300 0.058 0.000 1.391 521 D CA -0.413 53.711 54.000 0.207 0.000 0.754 521 D CB 0.414 41.278 40.800 0.106 0.000 1.238 521 D HN 0.042 nan 8.370 nan 0.000 0.500 522 L N 1.624 122.790 121.223 -0.095 0.000 2.410 522 L HA 0.651 5.002 4.340 0.018 0.000 0.273 522 L C -0.457 176.360 176.870 -0.089 0.000 1.144 522 L CA 0.352 55.010 54.840 -0.303 0.000 0.863 522 L CB 0.388 42.365 42.059 -0.136 0.000 1.140 522 L HN 0.252 nan 8.230 nan 0.000 0.463 523 A N 3.859 126.597 122.820 -0.136 0.000 2.597 523 A HA 0.666 4.997 4.320 0.018 0.000 0.292 523 A C 0.403 177.967 177.584 -0.032 0.000 1.057 523 A CA -0.156 51.786 52.037 -0.158 0.000 0.674 523 A CB 0.207 18.739 19.000 -0.780 0.000 1.278 523 A HN 1.040 nan 8.150 nan 0.000 0.416 524 A N 0.654 123.525 122.820 0.085 0.000 1.972 524 A HA -0.131 4.200 4.320 0.018 0.000 0.219 524 A C 1.913 179.519 177.584 0.037 0.000 1.169 524 A CA 2.009 54.095 52.037 0.083 0.000 0.635 524 A CB -0.623 18.460 19.000 0.140 0.000 0.810 524 A HN 1.158 nan 8.150 nan 0.000 0.446 525 R N -0.916 119.577 120.500 -0.011 0.000 2.241 525 R HA -0.025 4.325 4.340 0.018 0.000 0.224 525 R C 0.227 176.518 176.300 -0.015 0.000 1.101 525 R CA 1.558 57.645 56.100 -0.022 0.000 0.995 525 R CB -0.369 29.885 30.300 -0.078 0.000 0.870 525 R HN 0.322 nan 8.270 nan 0.000 0.463 526 N N -0.079 118.611 118.700 -0.018 0.000 2.234 526 N HA 0.147 4.897 4.740 0.018 0.000 0.227 526 N C -1.017 174.539 175.510 0.078 0.000 1.151 526 N CA -0.176 52.901 53.050 0.044 0.000 0.865 526 N CB 0.733 39.270 38.487 0.085 0.000 1.066 526 N HN 0.149 nan 8.380 nan 0.000 0.515 527 C N 0.645 119.972 119.300 0.045 0.000 2.529 527 C HA 0.640 5.111 4.460 0.018 0.000 0.329 527 C C 0.215 175.215 174.990 0.017 0.000 1.194 527 C CA -0.892 58.152 59.018 0.044 0.000 1.779 527 C CB 1.176 28.935 27.740 0.032 0.000 2.322 527 C HN 0.162 nan 8.230 nan 0.000 0.500 528 L N 1.646 122.867 121.223 -0.004 0.000 2.354 528 L HA 0.804 5.154 4.340 0.018 0.000 0.264 528 L C -0.883 175.923 176.870 -0.106 0.000 1.008 528 L CA -0.659 54.151 54.840 -0.050 0.000 0.819 528 L CB 1.846 43.878 42.059 -0.045 0.000 1.339 528 L HN 0.350 nan 8.230 nan 0.000 0.420 529 V N 1.241 121.043 119.914 -0.185 0.000 2.540 529 V HA 0.368 4.499 4.120 0.018 0.000 0.302 529 V C -0.327 175.619 176.094 -0.246 0.000 1.035 529 V CA -0.849 61.275 62.300 -0.292 0.000 0.873 529 V CB 1.658 33.092 31.823 -0.649 0.000 0.992 529 V HN 0.898 nan 8.190 nan 0.000 0.428 530 N N 2.948 121.539 118.700 -0.181 0.000 2.476 530 N HA 0.160 4.911 4.740 0.018 0.000 0.287 530 N C 0.744 176.195 175.510 -0.099 0.000 1.262 530 N CA -0.301 52.673 53.050 -0.127 0.000 0.980 530 N CB 0.284 38.733 38.487 -0.064 0.000 1.163 530 N HN 0.627 nan 8.380 nan 0.000 0.592 531 D N -1.588 118.788 120.400 -0.041 0.000 2.310 531 D HA -0.159 4.491 4.640 0.018 0.000 0.212 531 D C 0.697 177.000 176.300 0.006 0.000 0.965 531 D CA 1.129 55.126 54.000 -0.005 0.000 0.879 531 D CB -0.197 40.617 40.800 0.024 0.000 0.921 531 D HN 0.518 nan 8.370 nan 0.000 0.510 532 Q N -0.353 119.445 119.800 -0.004 0.000 2.392 532 Q HA 0.213 4.564 4.340 0.018 0.000 0.203 532 Q C 1.466 177.477 176.000 0.018 0.000 0.917 532 Q CA 0.771 56.580 55.803 0.011 0.000 0.939 532 Q CB 0.692 29.434 28.738 0.007 0.000 1.063 532 Q HN 0.535 nan 8.270 nan 0.000 0.516 533 G N 0.669 109.460 108.800 -0.016 0.000 2.157 533 G HA2 -0.245 3.726 3.960 0.018 0.000 0.248 533 G HA3 -0.245 3.726 3.960 0.018 0.000 0.248 533 G C 0.198 175.070 174.900 -0.047 0.000 0.979 533 G CA 0.194 45.284 45.100 -0.016 0.000 0.650 533 G HN 0.217 nan 8.290 nan 0.000 0.529 534 V N 1.064 120.946 119.914 -0.053 0.000 2.555 534 V HA 0.423 4.553 4.120 0.018 0.000 0.286 534 V C 1.072 177.120 176.094 -0.076 0.000 1.044 534 V CA -0.398 61.876 62.300 -0.043 0.000 1.026 534 V CB 1.673 33.482 31.823 -0.024 0.000 0.981 534 V HN 0.259 nan 8.190 nan 0.000 0.480 535 V N 6.229 126.110 119.914 -0.054 0.000 2.465 535 V HA 0.415 4.546 4.120 0.018 0.000 0.279 535 V C 0.201 176.286 176.094 -0.014 0.000 1.045 535 V CA -0.591 61.677 62.300 -0.052 0.000 0.938 535 V CB 1.155 32.956 31.823 -0.037 0.000 0.986 535 V HN 0.849 nan 8.190 nan 0.000 0.467 536 K N 3.153 123.547 120.400 -0.009 0.000 2.375 536 K HA 0.654 4.985 4.320 0.018 0.000 0.249 536 K C -1.315 175.316 176.600 0.051 0.000 0.942 536 K CA -0.889 55.411 56.287 0.022 0.000 0.806 536 K CB 2.722 35.236 32.500 0.022 0.000 1.227 536 K HN 0.376 nan 8.250 nan 0.000 0.430 537 V N 2.424 122.381 119.914 0.072 0.000 2.530 537 V HA 0.165 4.295 4.120 0.018 0.000 0.282 537 V C 0.269 176.544 176.094 0.303 0.000 1.048 537 V CA -0.039 62.342 62.300 0.135 0.000 0.997 537 V CB 0.988 32.848 31.823 0.062 0.000 0.987 537 V HN 0.983 nan 8.190 nan 0.000 0.477 538 S N 1.908 117.819 115.700 0.352 0.000 2.810 538 S HA 0.638 5.118 4.470 0.018 0.000 0.315 538 S C -0.484 174.346 174.600 0.383 0.000 1.138 538 S CA -0.665 57.746 58.200 0.351 0.000 0.889 538 S CB 1.615 64.893 63.200 0.129 0.000 1.236 538 S HN 0.645 nan 8.310 nan 0.000 0.548 539 D N -0.123 120.297 120.400 0.032 0.000 2.800 539 D HA -0.114 4.536 4.640 0.018 0.000 0.232 539 D C -0.523 175.682 176.300 -0.158 0.000 1.137 539 D CA 1.345 55.315 54.000 -0.051 0.000 0.718 539 D CB -2.030 38.806 40.800 0.060 0.000 1.084 539 D HN 0.548 nan 8.370 nan 0.000 0.432 540 F N -2.102 117.698 119.950 -0.250 0.000 2.470 540 F HA 0.726 5.264 4.527 0.017 0.000 0.329 540 F C 1.437 177.216 175.800 -0.036 0.000 1.072 540 F CA 0.043 57.841 58.000 -0.337 0.000 0.989 540 F CB 1.337 40.205 39.000 -0.221 0.000 1.193 540 F HN 0.134 nan 8.300 nan 0.000 0.481 541 G N 2.115 111.042 108.800 0.211 0.000 2.509 541 G HA2 -0.288 3.683 3.960 0.018 0.000 0.256 541 G HA3 -0.288 3.683 3.960 0.018 0.000 0.256 541 G C 0.144 175.037 174.900 -0.012 0.000 1.152 541 G CA 0.203 45.430 45.100 0.213 0.000 0.951 541 G HN 1.474 nan 8.290 nan 0.000 0.559 542 L N -1.281 119.901 121.223 -0.068 0.000 2.627 542 L HA 0.643 4.993 4.340 0.018 0.000 0.232 542 L C 1.729 178.570 176.870 -0.049 0.000 1.150 542 L CA 1.627 56.445 54.840 -0.036 0.000 0.917 542 L CB 0.291 42.341 42.059 -0.016 0.000 1.104 542 L HN 0.257 nan 8.230 nan 0.000 0.445 543 S N 0.252 115.865 115.700 -0.145 0.000 2.685 543 S HA 0.400 4.881 4.470 0.018 0.000 0.240 543 S C 1.118 175.661 174.600 -0.095 0.000 0.967 543 S CA 0.180 58.291 58.200 -0.148 0.000 1.009 543 S CB -0.649 62.377 63.200 -0.289 0.000 0.776 543 S HN 0.714 nan 8.310 nan 0.000 0.467 559 F N 3.263 123.254 119.950 0.069 0.000 2.654 559 F HA 0.265 4.804 4.527 0.019 0.000 0.314 559 F C -2.581 173.292 175.800 0.122 0.000 1.116 559 F CA -1.490 56.562 58.000 0.087 0.000 1.017 559 F CB 1.758 40.804 39.000 0.076 0.000 1.285 559 F HN -0.179 nan 8.300 nan 0.000 0.448 560 P HA 0.039 nan 4.420 nan 0.000 0.246 560 P C 0.982 178.380 177.300 0.164 0.000 1.675 560 P CA 0.355 63.409 63.100 -0.076 0.000 0.908 560 P CB -0.019 31.533 31.700 -0.247 0.000 1.890 561 V N 1.557 121.644 119.914 0.288 0.000 2.324 561 V HA -0.268 3.862 4.120 0.018 0.000 0.250 561 V C 2.478 178.656 176.094 0.141 0.000 1.060 561 V CA 1.922 64.378 62.300 0.259 0.000 1.042 561 V CB -0.910 31.026 31.823 0.188 0.000 0.650 561 V HN 0.340 nan 8.190 nan 0.000 0.450 562 R N -1.488 119.124 120.500 0.188 0.000 2.316 562 R HA -0.075 4.276 4.340 0.018 0.000 0.202 562 R C 1.603 177.848 176.300 -0.091 0.000 1.029 562 R CA 0.906 56.978 56.100 -0.046 0.000 1.018 562 R CB -0.087 30.086 30.300 -0.212 0.000 0.888 562 R HN 0.585 nan 8.270 nan 0.000 0.471 563 W N -0.253 121.133 121.300 0.143 0.000 2.870 563 W HA 0.326 4.996 4.660 0.016 0.000 0.358 563 W C -0.228 176.433 176.519 0.236 0.000 1.043 563 W CA -0.324 57.157 57.345 0.226 0.000 1.692 563 W CB 0.759 30.307 29.460 0.147 0.000 1.100 563 W HN -0.159 nan 8.180 nan 0.000 0.557 564 S N 1.981 117.798 115.700 0.195 0.000 2.475 564 S HA 0.394 4.875 4.470 0.018 0.000 0.298 564 S C -2.137 172.003 174.600 -0.767 0.000 1.119 564 S CA -1.033 57.093 58.200 -0.123 0.000 1.085 564 S CB 1.996 65.218 63.200 0.037 0.000 1.028 564 S HN -0.186 nan 8.310 nan 0.000 0.489 565 P HA 0.276 nan 4.420 nan 0.000 0.276 565 P C -2.313 174.473 177.300 -0.856 0.000 1.244 565 P CA -1.621 60.480 63.100 -1.665 0.000 0.801 565 P CB 0.041 31.190 31.700 -0.919 0.000 1.006 566 P HA -0.194 nan 4.420 nan 0.000 0.217 566 P C 1.424 178.551 177.300 -0.288 0.000 1.148 566 P CA 1.632 64.499 63.100 -0.389 0.000 0.828 566 P CB -0.179 31.374 31.700 -0.246 0.000 0.783 567 E N -0.341 119.733 120.200 -0.210 0.000 2.358 567 E HA -0.060 4.301 4.350 0.018 0.000 0.195 567 E C 1.672 178.189 176.600 -0.137 0.000 1.010 567 E CA 0.884 57.267 56.400 -0.028 0.000 0.856 567 E CB -0.986 28.748 29.700 0.056 0.000 0.795 567 E HN 0.097 nan 8.360 nan 0.000 0.504 568 V N 1.576 121.310 119.914 -0.301 0.000 2.346 568 V HA -0.169 3.962 4.120 0.018 0.000 0.244 568 V C 2.629 178.544 176.094 -0.297 0.000 1.037 568 V CA 1.140 63.193 62.300 -0.412 0.000 1.029 568 V CB -0.439 31.066 31.823 -0.531 0.000 0.663 568 V HN 0.174 nan 8.190 nan 0.000 0.454 569 L N -1.136 119.928 121.223 -0.267 0.000 2.012 569 L HA -0.249 4.101 4.340 0.018 0.000 0.210 569 L C 2.499 179.177 176.870 -0.319 0.000 1.073 569 L CA 1.952 56.636 54.840 -0.259 0.000 0.748 569 L CB -0.444 41.481 42.059 -0.222 0.000 0.891 569 L HN 0.308 nan 8.230 nan 0.000 0.431 570 M N -2.044 117.307 119.600 -0.415 0.000 2.248 570 M HA -0.093 4.398 4.480 0.018 0.000 0.265 570 M C 1.350 177.297 176.300 -0.588 0.000 1.079 570 M CA 1.579 56.515 55.300 -0.606 0.000 1.150 570 M CB 0.275 32.301 32.600 -0.956 0.000 1.366 570 M HN 0.162 nan 8.290 nan 0.000 0.433 571 Y N -1.284 118.940 120.300 -0.127 0.000 2.500 571 Y HA 0.307 4.868 4.550 0.018 0.000 0.246 571 Y C 0.984 176.833 175.900 -0.084 0.000 1.146 571 Y CA -0.463 57.581 58.100 -0.093 0.000 1.230 571 Y CB 0.074 38.487 38.460 -0.079 0.000 1.214 571 Y HN 0.087 nan 8.280 nan 0.000 0.526 572 S N 0.609 116.289 115.700 -0.033 0.000 3.641 572 S HA -0.263 4.217 4.470 0.018 0.000 0.346 572 S C 0.268 174.876 174.600 0.012 0.000 1.074 572 S CA 0.695 58.881 58.200 -0.023 0.000 1.026 572 S CB -1.318 61.959 63.200 0.130 0.000 0.908 572 S HN 0.499 nan 8.310 nan 0.000 0.479 573 K N 1.025 121.375 120.400 -0.082 0.000 2.206 573 K HA 0.383 4.713 4.320 0.018 0.000 0.268 573 K C -0.526 176.005 176.600 -0.114 0.000 1.111 573 K CA -0.215 56.063 56.287 -0.014 0.000 0.955 573 K CB 0.087 32.596 32.500 0.015 0.000 1.406 573 K HN 0.169 nan 8.250 nan 0.000 0.427 574 F N 1.572 121.555 119.950 0.055 0.000 2.396 574 F HA 0.219 4.756 4.527 0.017 0.000 0.343 574 F C 0.940 176.766 175.800 0.043 0.000 1.104 574 F CA 0.184 58.219 58.000 0.058 0.000 1.161 574 F CB 1.487 40.521 39.000 0.057 0.000 1.146 574 F HN 0.469 nan 8.300 nan 0.000 0.522 575 S N 0.010 115.843 115.700 0.222 0.000 2.672 575 S HA 0.244 4.725 4.470 0.018 0.000 0.271 575 S C 0.315 175.012 174.600 0.163 0.000 1.171 575 S CA -0.424 57.864 58.200 0.146 0.000 0.817 575 S CB 1.174 64.425 63.200 0.085 0.000 1.150 575 S HN 0.406 nan 8.310 nan 0.000 0.478 576 S N 0.283 116.062 115.700 0.132 0.000 2.419 576 S HA -0.057 4.423 4.470 0.018 0.000 0.233 576 S C 1.477 176.151 174.600 0.124 0.000 1.016 576 S CA 1.144 59.445 58.200 0.168 0.000 0.974 576 S CB -0.539 62.743 63.200 0.137 0.000 0.786 576 S HN 0.562 nan 8.310 nan 0.000 0.492 577 K N 1.334 121.779 120.400 0.074 0.000 2.288 577 K HA 0.034 4.365 4.320 0.018 0.000 0.201 577 K C 2.340 179.020 176.600 0.132 0.000 1.048 577 K CA 1.197 57.515 56.287 0.052 0.000 0.956 577 K CB -0.576 31.947 32.500 0.038 0.000 0.746 577 K HN 0.616 nan 8.250 nan 0.000 0.461 578 S N 0.742 116.532 115.700 0.150 0.000 2.414 578 S HA -0.069 4.411 4.470 0.018 0.000 0.227 578 S C 1.445 176.226 174.600 0.302 0.000 1.022 578 S CA 0.703 59.010 58.200 0.178 0.000 0.958 578 S CB -0.021 63.216 63.200 0.061 0.000 0.797 578 S HN 0.084 nan 8.310 nan 0.000 0.493 579 D N 2.006 122.605 120.400 0.331 0.000 2.144 579 D HA 0.010 4.660 4.640 0.018 0.000 0.199 579 D C 1.967 178.571 176.300 0.507 0.000 0.984 579 D CA 0.686 54.956 54.000 0.450 0.000 0.834 579 D CB -0.274 40.842 40.800 0.526 0.000 0.955 579 D HN 0.310 nan 8.370 nan 0.000 0.465 580 I N 0.466 121.148 120.570 0.187 0.000 2.151 580 I HA -0.266 3.914 4.170 0.018 0.000 0.243 580 I C 2.402 178.663 176.117 0.240 0.000 1.080 580 I CA 1.001 62.250 61.300 -0.084 0.000 1.339 580 I CB -0.963 36.877 38.000 -0.266 0.000 1.039 580 I HN 0.302 nan 8.210 nan 0.000 0.409 581 W N 2.239 123.634 121.300 0.158 0.000 2.354 581 W HA -0.223 4.449 4.660 0.020 0.000 0.315 581 W C 2.604 179.351 176.519 0.378 0.000 1.206 581 W CA 2.364 59.874 57.345 0.276 0.000 1.290 581 W CB -0.376 29.226 29.460 0.237 0.000 1.152 581 W HN 0.152 nan 8.180 nan 0.000 0.489 582 A N 0.016 123.260 122.820 0.707 0.000 1.972 582 A HA -0.235 4.096 4.320 0.018 0.000 0.219 582 A C 1.945 179.850 177.584 0.535 0.000 1.169 582 A CA 1.575 53.998 52.037 0.643 0.000 0.635 582 A CB -1.569 17.752 19.000 0.535 0.000 0.810 582 A HN 0.410 nan 8.150 nan 0.000 0.446 583 F N 1.021 121.186 119.950 0.359 0.000 2.171 583 F HA -0.040 4.497 4.527 0.017 0.000 0.300 583 F C 2.243 178.159 175.800 0.193 0.000 1.090 583 F CA 1.438 59.616 58.000 0.296 0.000 1.293 583 F CB -0.388 38.867 39.000 0.425 0.000 1.013 583 F HN 0.227 nan 8.300 nan 0.000 0.486 584 G N -0.101 108.744 108.800 0.075 0.000 2.402 584 G HA2 -0.208 3.763 3.960 0.018 0.000 0.216 584 G HA3 -0.208 3.763 3.960 0.018 0.000 0.216 584 G C 1.658 176.665 174.900 0.179 0.000 1.162 584 G CA 1.128 46.088 45.100 -0.232 0.000 0.777 584 G HN 0.320 nan 8.290 nan 0.000 0.539 585 V N 0.949 121.119 119.914 0.425 0.000 2.343 585 V HA -0.147 3.984 4.120 0.018 0.000 0.247 585 V C 2.664 178.927 176.094 0.282 0.000 1.051 585 V CA 1.601 64.062 62.300 0.268 0.000 1.036 585 V CB -0.577 31.247 31.823 0.001 0.000 0.654 585 V HN 0.357 nan 8.190 nan 0.000 0.451 586 L N -0.259 121.118 121.223 0.257 0.000 2.017 586 L HA -0.155 4.195 4.340 0.018 0.000 0.208 586 L C 2.322 179.203 176.870 0.019 0.000 1.073 586 L CA 1.998 56.944 54.840 0.176 0.000 0.745 586 L CB -0.617 41.506 42.059 0.106 0.000 0.894 586 L HN 0.214 nan 8.230 nan 0.000 0.432 587 M N -2.101 117.388 119.600 -0.184 0.000 2.082 587 M HA -0.299 4.191 4.480 0.018 0.000 0.258 587 M C 2.211 178.610 176.300 0.164 0.000 1.069 587 M CA 2.497 57.745 55.300 -0.087 0.000 1.102 587 M CB -0.811 31.651 32.600 -0.229 0.000 1.336 587 M HN 0.523 nan 8.290 nan 0.000 0.404 588 W N 1.608 122.928 121.300 0.034 0.000 2.335 588 W HA -0.222 4.452 4.660 0.023 0.000 0.311 588 W C 2.091 178.611 176.519 0.001 0.000 1.213 588 W CA 1.962 59.334 57.345 0.046 0.000 1.274 588 W CB -0.113 29.362 29.460 0.025 0.000 1.148 588 W HN 0.224 nan 8.180 nan 0.000 0.498 589 E N -0.092 120.283 120.200 0.291 0.000 2.110 589 E HA -0.250 4.111 4.350 0.018 0.000 0.193 589 E C 2.087 178.651 176.600 -0.060 0.000 0.988 589 E CA 1.741 58.227 56.400 0.145 0.000 0.804 589 E CB -0.483 29.387 29.700 0.284 0.000 0.745 589 E HN 0.387 nan 8.360 nan 0.000 0.458 590 I N 0.022 120.551 120.570 -0.068 0.000 2.142 590 I HA -0.281 3.900 4.170 0.018 0.000 0.240 590 I C 1.920 177.833 176.117 -0.341 0.000 1.078 590 I CA 1.294 62.462 61.300 -0.220 0.000 1.343 590 I CB -0.202 37.646 38.000 -0.253 0.000 1.046 590 I HN 0.102 nan 8.210 nan 0.000 0.405 591 Y N 0.455 120.602 120.300 -0.256 0.000 2.516 591 Y HA -0.114 4.446 4.550 0.017 0.000 0.291 591 Y C 2.632 178.295 175.900 -0.394 0.000 1.131 591 Y CA 1.092 59.021 58.100 -0.285 0.000 1.281 591 Y CB -0.104 38.217 38.460 -0.231 0.000 1.013 591 Y HN 0.215 nan 8.280 nan 0.000 0.554 592 S N -0.920 114.522 115.700 -0.429 0.000 2.556 592 S HA 0.123 4.603 4.470 0.018 0.000 0.216 592 S C 0.625 175.049 174.600 -0.293 0.000 0.970 592 S CA -0.139 57.755 58.200 -0.510 0.000 0.912 592 S CB -0.570 61.985 63.200 -1.075 0.000 0.790 592 S HN 0.397 nan 8.310 nan 0.000 0.504 593 L N 0.654 121.741 121.223 -0.226 0.000 3.608 593 L HA -0.183 4.167 4.340 0.018 0.000 0.422 593 L C 0.965 177.801 176.870 -0.057 0.000 1.260 593 L CA 0.205 54.976 54.840 -0.114 0.000 0.889 593 L CB -2.306 39.724 42.059 -0.047 0.000 1.821 593 L HN 0.700 nan 8.230 nan 0.000 0.884 594 G N -0.882 107.884 108.800 -0.058 0.000 2.164 594 G HA2 -0.226 3.745 3.960 0.018 0.000 0.212 594 G HA3 -0.226 3.745 3.960 0.018 0.000 0.212 594 G C 0.231 175.180 174.900 0.082 0.000 1.031 594 G CA 0.283 45.407 45.100 0.040 0.000 0.730 594 G HN 0.438 nan 8.290 nan 0.000 0.501 595 K N -0.798 119.629 120.400 0.045 0.000 2.138 595 K HA 0.547 4.878 4.320 0.018 0.000 0.251 595 K C 0.686 177.477 176.600 0.318 0.000 1.015 595 K CA -0.748 55.629 56.287 0.150 0.000 0.917 595 K CB 0.589 33.153 32.500 0.107 0.000 1.021 595 K HN 0.188 nan 8.250 nan 0.000 0.485 596 M N 3.423 123.193 119.600 0.284 0.000 2.194 596 M HA 0.178 4.669 4.480 0.018 0.000 0.347 596 M C -2.404 173.946 176.300 0.084 0.000 1.439 596 M CA -2.030 53.407 55.300 0.228 0.000 1.131 596 M CB 0.513 33.227 32.600 0.191 0.000 1.733 596 M HN 0.165 nan 8.290 nan 0.000 0.467 597 P HA -0.015 nan 4.420 nan 0.000 0.262 597 P C -1.205 175.735 177.300 -0.599 0.000 1.182 597 P CA 0.613 63.142 63.100 -0.952 0.000 0.761 597 P CB -0.247 30.752 31.700 -1.168 0.000 0.795 598 Y N -0.080 119.826 120.300 -0.657 0.000 3.078 598 Y HA -0.263 4.299 4.550 0.019 0.000 0.202 598 Y C 1.691 177.526 175.900 -0.107 0.000 1.322 598 Y CA 0.698 58.422 58.100 -0.626 0.000 1.118 598 Y CB -2.630 35.206 38.460 -1.041 0.000 1.343 598 Y HN 0.494 nan 8.280 nan 0.000 0.499 599 E N 0.860 121.140 120.200 0.133 0.000 2.114 599 E HA -0.251 4.110 4.350 0.018 0.000 0.199 599 E C 1.380 178.123 176.600 0.238 0.000 1.008 599 E CA 1.605 58.118 56.400 0.188 0.000 0.810 599 E CB 0.056 29.869 29.700 0.188 0.000 0.739 599 E HN 0.567 nan 8.360 nan 0.000 0.456 600 R N -0.397 120.305 120.500 0.337 0.000 3.135 600 R HA 0.206 4.557 4.340 0.018 0.000 0.343 600 R C -1.492 174.878 176.300 0.118 0.000 1.227 600 R CA -0.252 55.962 56.100 0.190 0.000 1.227 600 R CB 0.016 30.364 30.300 0.080 0.000 1.436 600 R HN -0.112 nan 8.270 nan 0.000 0.595 601 F N -0.350 119.607 119.950 0.012 0.000 2.529 601 F HA 0.267 4.804 4.527 0.018 0.000 0.320 601 F C 0.756 176.547 175.800 -0.015 0.000 1.118 601 F CA -0.848 57.141 58.000 -0.018 0.000 0.915 601 F CB 1.910 40.874 39.000 -0.059 0.000 1.161 601 F HN 0.040 nan 8.300 nan 0.000 0.445 602 T N -0.896 113.723 114.554 0.108 0.000 2.802 602 T HA 0.092 4.452 4.350 0.018 0.000 0.305 602 T C 1.115 175.865 174.700 0.083 0.000 1.053 602 T CA -0.570 61.576 62.100 0.076 0.000 1.058 602 T CB 0.637 69.523 68.868 0.030 0.000 0.988 602 T HN 0.483 nan 8.240 nan 0.000 0.539 603 N N 0.886 119.616 118.700 0.049 0.000 2.149 603 N HA -0.123 4.628 4.740 0.018 0.000 0.188 603 N C 2.247 177.753 175.510 -0.006 0.000 1.019 603 N CA 1.627 54.688 53.050 0.018 0.000 0.857 603 N CB -0.673 37.830 38.487 0.027 0.000 0.997 603 N HN 0.853 nan 8.380 nan 0.000 0.426 604 S N 0.217 115.920 115.700 0.004 0.000 2.387 604 S HA -0.012 4.469 4.470 0.018 0.000 0.226 604 S C 1.753 176.367 174.600 0.023 0.000 1.026 604 S CA 0.667 58.864 58.200 -0.005 0.000 0.972 604 S CB -0.261 62.934 63.200 -0.009 0.000 0.814 604 S HN 0.281 nan 8.310 nan 0.000 0.477 605 E N 0.936 121.174 120.200 0.063 0.000 2.077 605 E HA -0.090 4.270 4.350 0.018 0.000 0.193 605 E C 2.061 178.842 176.600 0.303 0.000 0.989 605 E CA 1.607 58.096 56.400 0.148 0.000 0.800 605 E CB -0.345 29.403 29.700 0.080 0.000 0.746 605 E HN 0.589 nan 8.360 nan 0.000 0.452 606 T N 0.584 115.235 114.554 0.163 0.000 2.746 606 T HA -0.133 4.227 4.350 0.018 0.000 0.267 606 T C 1.911 176.485 174.700 -0.210 0.000 1.039 606 T CA 1.241 63.201 62.100 -0.233 0.000 1.142 606 T CB -0.135 68.438 68.868 -0.491 0.000 0.866 606 T HN 0.223 nan 8.240 nan 0.000 0.444 607 A N 1.236 123.986 122.820 -0.117 0.000 1.968 607 A HA -0.017 4.313 4.320 0.018 0.000 0.217 607 A C 2.157 179.714 177.584 -0.046 0.000 1.169 607 A CA 1.135 53.107 52.037 -0.108 0.000 0.638 607 A CB -0.346 18.590 19.000 -0.106 0.000 0.812 607 A HN 0.523 nan 8.150 nan 0.000 0.446 608 E N -1.340 118.866 120.200 0.010 0.000 2.107 608 E HA -0.160 4.200 4.350 0.018 0.000 0.191 608 E C 1.951 178.592 176.600 0.068 0.000 0.982 608 E CA 0.758 57.177 56.400 0.032 0.000 0.809 608 E CB -0.276 29.452 29.700 0.046 0.000 0.756 608 E HN 0.779 nan 8.360 nan 0.000 0.459 609 H N 0.846 119.934 119.070 0.030 0.000 2.293 609 H HA -0.096 4.471 4.556 0.018 0.000 0.300 609 H C 2.186 177.510 175.328 -0.008 0.000 1.082 609 H CA 1.394 57.476 56.048 0.057 0.000 1.308 609 H CB 0.024 29.851 29.762 0.109 0.000 1.375 609 H HN 0.111 nan 8.280 nan 0.000 0.495 610 I N 1.031 121.618 120.570 0.027 0.000 2.208 610 I HA -0.265 3.916 4.170 0.018 0.000 0.245 610 I C 2.930 179.038 176.117 -0.015 0.000 1.097 610 I CA 1.235 62.538 61.300 0.005 0.000 1.363 610 I CB -0.337 37.664 38.000 0.001 0.000 1.051 610 I HN 0.277 nan 8.210 nan 0.000 0.413 611 A N -0.629 122.173 122.820 -0.029 0.000 2.019 611 A HA -0.203 4.128 4.320 0.018 0.000 0.219 611 A C 2.153 179.721 177.584 -0.027 0.000 1.164 611 A CA 1.260 53.281 52.037 -0.027 0.000 0.644 611 A CB -0.350 18.631 19.000 -0.032 0.000 0.805 611 A HN 0.401 nan 8.150 nan 0.000 0.449 612 Q N -1.382 118.389 119.800 -0.048 0.000 2.444 612 Q HA 0.121 4.472 4.340 0.018 0.000 0.206 612 Q C 1.094 177.058 176.000 -0.059 0.000 0.948 612 Q CA 0.748 56.517 55.803 -0.056 0.000 0.946 612 Q CB 0.078 28.770 28.738 -0.075 0.000 1.027 612 Q HN 0.956 nan 8.270 nan 0.000 0.513 613 G N 0.704 109.473 108.800 -0.051 0.000 2.137 613 G HA2 -0.239 3.732 3.960 0.018 0.000 0.237 613 G HA3 -0.239 3.732 3.960 0.018 0.000 0.237 613 G C -0.073 174.809 174.900 -0.030 0.000 1.002 613 G CA 0.051 45.138 45.100 -0.022 0.000 0.702 613 G HN 0.258 nan 8.290 nan 0.000 0.515 614 L N -0.492 120.647 121.223 -0.140 0.000 2.334 614 L HA 0.870 5.221 4.340 0.018 0.000 0.272 614 L C 0.711 177.541 176.870 -0.066 0.000 1.020 614 L CA -1.272 53.442 54.840 -0.209 0.000 0.812 614 L CB 1.397 43.025 42.059 -0.718 0.000 1.264 614 L HN 0.024 nan 8.230 nan 0.000 0.439 615 R N 1.179 121.743 120.500 0.108 0.000 3.121 615 R HA 0.618 4.969 4.340 0.018 0.000 0.242 615 R C -1.041 175.199 176.300 -0.099 0.000 1.402 615 R CA -1.091 54.981 56.100 -0.046 0.000 1.042 615 R CB 0.723 31.006 30.300 -0.030 0.000 1.410 615 R HN 0.403 nan 8.270 nan 0.000 0.494 616 L N 2.638 123.483 121.223 -0.630 0.000 2.319 616 L HA 0.282 4.633 4.340 0.018 0.000 0.280 616 L C 0.100 176.938 176.870 -0.053 0.000 1.099 616 L CA -0.572 53.790 54.840 -0.796 0.000 0.828 616 L CB 0.122 41.153 42.059 -1.713 0.000 1.150 616 L HN 0.488 nan 8.230 nan 0.000 0.442 617 Y N 1.843 122.220 120.300 0.128 0.000 2.607 617 Y HA 0.064 4.623 4.550 0.016 0.000 0.348 617 Y C 0.599 176.649 175.900 0.249 0.000 1.261 617 Y CA -0.799 57.427 58.100 0.211 0.000 1.480 617 Y CB 0.217 38.768 38.460 0.151 0.000 1.358 617 Y HN 0.486 nan 8.280 nan 0.000 0.630 618 R N 3.827 124.292 120.500 -0.058 0.000 2.404 618 R HA 0.186 4.537 4.340 0.018 0.000 0.315 618 R C -2.566 173.794 176.300 0.100 0.000 1.032 618 R CA -1.502 54.342 56.100 -0.427 0.000 0.992 618 R CB 0.005 29.820 30.300 -0.809 0.000 0.959 618 R HN 0.544 nan 8.270 nan 0.000 0.428 619 P HA 0.062 nan 4.420 nan 0.000 0.275 619 P C -0.296 176.993 177.300 -0.019 0.000 1.227 619 P CA -0.062 63.021 63.100 -0.028 0.000 0.781 619 P CB 0.585 32.100 31.700 -0.308 0.000 0.906 620 H N 1.731 120.818 119.070 0.028 0.000 2.521 620 H HA 0.007 4.573 4.556 0.016 0.000 0.286 620 H C 1.133 176.474 175.328 0.022 0.000 1.034 620 H CA 1.059 57.112 56.048 0.007 0.000 1.278 620 H CB -0.912 28.852 29.762 0.003 0.000 1.386 620 H HN 0.246 nan 8.280 nan 0.000 0.567 621 L N 0.230 121.269 121.223 -0.307 0.000 2.376 621 L HA 0.186 4.537 4.340 0.018 0.000 0.219 621 L C 1.174 178.098 176.870 0.089 0.000 1.133 621 L CA 0.146 54.948 54.840 -0.062 0.000 0.816 621 L CB -0.237 41.780 42.059 -0.070 0.000 0.933 621 L HN 0.403 nan 8.230 nan 0.000 0.449 622 A N 0.378 123.175 122.820 -0.038 0.000 2.320 622 A HA 0.415 4.745 4.320 0.018 0.000 0.287 622 A C 0.653 178.168 177.584 -0.115 0.000 1.181 622 A CA -0.382 51.496 52.037 -0.265 0.000 0.831 622 A CB 0.283 19.051 19.000 -0.387 0.000 1.102 622 A HN 0.288 nan 8.150 nan 0.000 0.513 623 S N 1.552 117.193 115.700 -0.099 0.000 2.608 623 S HA 0.125 4.606 4.470 0.018 0.000 0.261 623 S C 1.030 175.617 174.600 -0.022 0.000 1.314 623 S CA 0.341 58.520 58.200 -0.035 0.000 0.992 623 S CB 0.752 63.943 63.200 -0.015 0.000 0.935 623 S HN 0.823 nan 8.310 nan 0.000 0.564 624 E N 1.171 121.373 120.200 0.003 0.000 2.070 624 E HA -0.260 4.100 4.350 0.018 0.000 0.197 624 E C 1.793 178.411 176.600 0.029 0.000 1.004 624 E CA 1.630 58.048 56.400 0.030 0.000 0.805 624 E CB -0.217 29.491 29.700 0.015 0.000 0.744 624 E HN 0.729 nan 8.360 nan 0.000 0.451 625 K N -0.129 120.270 120.400 -0.002 0.000 2.032 625 K HA -0.136 4.195 4.320 0.018 0.000 0.209 625 K C 2.192 178.765 176.600 -0.045 0.000 1.048 625 K CA 1.509 57.786 56.287 -0.017 0.000 0.927 625 K CB -0.089 32.403 32.500 -0.012 0.000 0.712 625 K HN 0.044 nan 8.250 nan 0.000 0.441 626 V N 0.425 120.292 119.914 -0.079 0.000 2.407 626 V HA -0.261 3.870 4.120 0.018 0.000 0.248 626 V C 1.963 177.961 176.094 -0.160 0.000 1.055 626 V CA 1.615 63.810 62.300 -0.174 0.000 1.049 626 V CB -0.481 31.114 31.823 -0.379 0.000 0.662 626 V HN 0.304 nan 8.190 nan 0.000 0.455 627 Y N 1.130 121.307 120.300 -0.205 0.000 2.200 627 Y HA -0.253 4.307 4.550 0.016 0.000 0.290 627 Y C 2.710 178.549 175.900 -0.100 0.000 1.137 627 Y CA 2.047 60.062 58.100 -0.141 0.000 1.163 627 Y CB -0.232 38.184 38.460 -0.074 0.000 0.988 627 Y HN 0.233 nan 8.280 nan 0.000 0.518 628 T N 1.200 115.682 114.554 -0.119 0.000 2.699 628 T HA -0.263 4.098 4.350 0.018 0.000 0.268 628 T C 1.786 176.371 174.700 -0.192 0.000 1.036 628 T CA 2.142 64.151 62.100 -0.151 0.000 1.147 628 T CB -0.457 68.372 68.868 -0.066 0.000 0.862 628 T HN 0.355 nan 8.240 nan 0.000 0.446 629 I N 1.539 122.000 120.570 -0.181 0.000 2.163 629 I HA -0.191 3.990 4.170 0.018 0.000 0.240 629 I C 2.666 178.596 176.117 -0.312 0.000 1.081 629 I CA 1.497 62.694 61.300 -0.173 0.000 1.353 629 I CB -0.466 37.483 38.000 -0.085 0.000 1.054 629 I HN 0.342 nan 8.210 nan 0.000 0.407 630 M N -0.578 118.764 119.600 -0.430 0.000 2.175 630 M HA -0.233 4.258 4.480 0.018 0.000 0.264 630 M C 2.487 177.977 176.300 -1.350 0.000 1.063 630 M CA 1.905 56.764 55.300 -0.735 0.000 1.119 630 M CB -1.051 31.212 32.600 -0.561 0.000 1.377 630 M HN 0.135 nan 8.290 nan 0.000 0.415 631 Y N 2.528 122.079 120.300 -1.249 0.000 2.224 631 Y HA -0.233 4.327 4.550 0.017 0.000 0.289 631 Y C 2.881 178.361 175.900 -0.700 0.000 1.146 631 Y CA 2.221 59.668 58.100 -1.089 0.000 1.182 631 Y CB -0.291 37.664 38.460 -0.841 0.000 0.983 631 Y HN 0.602 nan 8.280 nan 0.000 0.524 632 S N -1.639 113.813 115.700 -0.413 0.000 2.419 632 S HA -0.242 4.238 4.470 0.018 0.000 0.233 632 S C 1.989 176.401 174.600 -0.314 0.000 1.016 632 S CA 1.312 59.366 58.200 -0.242 0.000 0.974 632 S CB -1.473 61.640 63.200 -0.145 0.000 0.786 632 S HN 0.537 nan 8.310 nan 0.000 0.492 633 C N 0.269 119.244 119.300 -0.543 0.000 2.419 633 C HA 0.082 4.553 4.460 0.018 0.000 0.283 633 C C 1.334 176.076 174.990 -0.413 0.000 1.373 633 C CA -0.227 58.501 59.018 -0.483 0.000 1.781 633 C CB -1.573 25.799 27.740 -0.615 0.000 1.886 633 C HN 0.755 nan 8.230 nan 0.000 0.520 634 W N -0.037 120.923 121.300 -0.567 0.000 3.015 634 W HA 0.320 4.991 4.660 0.018 0.000 0.429 634 W C 0.642 176.916 176.519 -0.408 0.000 0.976 634 W CA -1.137 55.637 57.345 -0.951 0.000 2.086 634 W CB -1.648 26.991 29.460 -1.368 0.000 1.125 634 W HN 0.469 nan 8.180 nan 0.000 0.721 635 H N 0.954 120.006 119.070 -0.030 0.000 2.928 635 H HA -0.044 4.523 4.556 0.017 0.000 0.338 635 H C 1.719 177.185 175.328 0.230 0.000 1.047 635 H CA 1.234 57.316 56.048 0.057 0.000 1.435 635 H CB 1.235 31.015 29.762 0.030 0.000 1.428 635 H HN 0.108 nan 8.280 nan 0.000 0.590 636 E N 3.375 123.691 120.200 0.193 0.000 2.097 636 E HA -0.186 4.175 4.350 0.018 0.000 0.196 636 E C -0.197 176.582 176.600 0.298 0.000 1.000 636 E CA 1.128 57.674 56.400 0.244 0.000 0.804 636 E CB 0.200 29.956 29.700 0.094 0.000 0.740 636 E HN 0.535 nan 8.360 nan 0.000 0.454 637 K N -0.082 120.607 120.400 0.481 0.000 2.276 637 K HA 0.258 4.589 4.320 0.018 0.000 0.285 637 K C 0.517 177.200 176.600 0.138 0.000 1.062 637 K CA 0.025 56.454 56.287 0.235 0.000 0.918 637 K CB 1.633 34.217 32.500 0.141 0.000 1.055 637 K HN 0.059 nan 8.250 nan 0.000 0.477 638 A N 3.329 126.201 122.820 0.088 0.000 1.908 638 A HA -0.218 4.112 4.320 0.018 0.000 0.218 638 A C 1.706 179.291 177.584 0.001 0.000 1.181 638 A CA 2.062 54.136 52.037 0.062 0.000 0.627 638 A CB -0.381 18.643 19.000 0.040 0.000 0.818 638 A HN 0.959 nan 8.150 nan 0.000 0.445 639 D N -0.818 119.562 120.400 -0.033 0.000 2.348 639 D HA -0.114 4.537 4.640 0.018 0.000 0.216 639 D C 1.297 177.525 176.300 -0.120 0.000 0.970 639 D CA 1.310 55.272 54.000 -0.063 0.000 0.889 639 D CB -0.202 40.566 40.800 -0.052 0.000 0.912 639 D HN 0.436 nan 8.370 nan 0.000 0.524 640 E N -0.112 119.963 120.200 -0.208 0.000 2.447 640 E HA 0.098 4.458 4.350 0.018 0.000 0.195 640 E C 0.243 176.691 176.600 -0.253 0.000 1.028 640 E CA -0.052 56.120 56.400 -0.381 0.000 0.876 640 E CB 0.294 29.376 29.700 -1.031 0.000 0.885 640 E HN 0.251 nan 8.360 nan 0.000 0.500 641 R N 1.579 122.008 120.500 -0.118 0.000 2.539 641 R HA 0.241 4.591 4.340 0.018 0.000 0.275 641 R C -2.085 174.150 176.300 -0.109 0.000 1.077 641 R CA -1.607 54.453 56.100 -0.067 0.000 1.097 641 R CB -0.123 30.180 30.300 0.005 0.000 1.018 641 R HN 0.052 nan 8.270 nan 0.000 0.483 642 P HA 0.010 nan 4.420 nan 0.000 0.277 642 P C -0.257 176.922 177.300 -0.202 0.000 1.276 642 P CA -0.256 62.757 63.100 -0.145 0.000 0.788 642 P CB 0.413 32.029 31.700 -0.141 0.000 1.114 643 T N -3.376 111.073 114.554 -0.175 0.000 2.881 643 T HA 0.328 4.689 4.350 0.018 0.000 0.278 643 T C 1.095 175.643 174.700 -0.254 0.000 0.982 643 T CA -0.399 61.582 62.100 -0.198 0.000 0.989 643 T CB 0.029 68.849 68.868 -0.080 0.000 1.058 643 T HN 0.163 nan 8.240 nan 0.000 0.529 644 F N 0.026 119.907 119.950 -0.115 0.000 2.333 644 F HA 0.092 4.629 4.527 0.017 0.000 0.300 644 F C 2.633 178.348 175.800 -0.142 0.000 1.083 644 F CA 0.916 58.803 58.000 -0.188 0.000 1.395 644 F CB -0.175 38.692 39.000 -0.221 0.000 1.056 644 F HN 0.577 nan 8.300 nan 0.000 0.529 645 K N 0.957 121.391 120.400 0.056 0.000 2.103 645 K HA -0.107 4.224 4.320 0.018 0.000 0.204 645 K C 1.933 178.533 176.600 0.001 0.000 1.052 645 K CA 1.143 57.444 56.287 0.023 0.000 0.945 645 K CB -0.142 32.367 32.500 0.015 0.000 0.722 645 K HN 0.226 nan 8.250 nan 0.000 0.443 646 I N 0.973 121.529 120.570 -0.023 0.000 2.252 646 I HA -0.270 3.911 4.170 0.018 0.000 0.245 646 I C 2.079 178.181 176.117 -0.026 0.000 1.102 646 I CA 0.934 62.216 61.300 -0.031 0.000 1.385 646 I CB -0.162 37.807 38.000 -0.050 0.000 1.064 646 I HN 0.169 nan 8.210 nan 0.000 0.414 647 L N -0.071 121.127 121.223 -0.041 0.000 2.017 647 L HA -0.245 4.106 4.340 0.018 0.000 0.208 647 L C 2.587 179.474 176.870 0.028 0.000 1.073 647 L CA 1.002 55.835 54.840 -0.012 0.000 0.745 647 L CB -0.558 41.474 42.059 -0.045 0.000 0.894 647 L HN 0.270 nan 8.230 nan 0.000 0.432 648 L N 0.038 121.273 121.223 0.019 0.000 1.989 648 L HA -0.253 4.098 4.340 0.018 0.000 0.211 648 L C 2.878 179.769 176.870 0.034 0.000 1.071 648 L CA 2.363 57.222 54.840 0.032 0.000 0.749 648 L CB -0.781 41.291 42.059 0.021 0.000 0.890 648 L HN 0.433 nan 8.230 nan 0.000 0.431 649 S N -0.702 115.011 115.700 0.021 0.000 2.368 649 S HA -0.204 4.277 4.470 0.018 0.000 0.225 649 S C 1.869 176.480 174.600 0.019 0.000 1.030 649 S CA 1.288 59.499 58.200 0.018 0.000 0.999 649 S CB -0.856 62.350 63.200 0.009 0.000 0.844 649 S HN 0.591 nan 8.310 nan 0.000 0.459 650 N N 2.113 120.822 118.700 0.015 0.000 2.069 650 N HA 0.021 4.772 4.740 0.018 0.000 0.191 650 N C 1.796 177.325 175.510 0.031 0.000 1.031 650 N CA 1.709 54.768 53.050 0.015 0.000 0.852 650 N CB -0.643 37.847 38.487 0.004 0.000 1.018 650 N HN 0.508 nan 8.380 nan 0.000 0.423 651 I N 0.868 121.470 120.570 0.053 0.000 2.252 651 I HA -0.190 3.991 4.170 0.018 0.000 0.245 651 I C 2.003 178.156 176.117 0.060 0.000 1.102 651 I CA 0.737 62.082 61.300 0.075 0.000 1.385 651 I CB -0.147 37.924 38.000 0.119 0.000 1.064 651 I HN 0.059 nan 8.210 nan 0.000 0.414 652 L N 0.060 121.313 121.223 0.050 0.000 2.141 652 L HA -0.204 4.147 4.340 0.018 0.000 0.209 652 L C 2.034 178.924 176.870 0.034 0.000 1.094 652 L CA 1.009 55.874 54.840 0.041 0.000 0.763 652 L CB -0.660 41.420 42.059 0.036 0.000 0.908 652 L HN 0.246 nan 8.230 nan 0.000 0.437 653 D N -0.119 120.298 120.400 0.028 0.000 2.097 653 D HA -0.145 4.506 4.640 0.018 0.000 0.195 653 D C 2.296 178.610 176.300 0.024 0.000 0.989 653 D CA 1.116 55.129 54.000 0.022 0.000 0.827 653 D CB -0.131 40.678 40.800 0.015 0.000 0.966 653 D HN 0.067 nan 8.370 nan 0.000 0.456 654 V N 0.746 120.677 119.914 0.028 0.000 2.626 654 V HA -0.175 3.955 4.120 0.018 0.000 0.252 654 V C 2.394 178.511 176.094 0.039 0.000 1.067 654 V CA 1.031 63.349 62.300 0.030 0.000 1.081 654 V CB -0.361 31.479 31.823 0.029 0.000 0.686 654 V HN 0.225 nan 8.190 nan 0.000 0.468 655 M N -0.125 119.502 119.600 0.044 0.000 2.175 655 M HA -0.164 4.327 4.480 0.018 0.000 0.264 655 M C 2.021 178.343 176.300 0.036 0.000 1.063 655 M CA 1.972 57.299 55.300 0.045 0.000 1.119 655 M CB -0.468 32.161 32.600 0.047 0.000 1.377 655 M HN 0.350 nan 8.290 nan 0.000 0.415 656 D N 0.351 120.769 120.400 0.030 0.000 2.149 656 D HA -0.146 4.505 4.640 0.018 0.000 0.201 656 D C 1.888 178.202 176.300 0.023 0.000 0.972 656 D CA 1.097 55.112 54.000 0.025 0.000 0.835 656 D CB 0.146 40.959 40.800 0.021 0.000 0.966 656 D HN 0.190 nan 8.370 nan 0.000 0.476 657 E N 0.381 120.595 120.200 0.023 0.000 2.208 657 E HA -0.058 4.303 4.350 0.018 0.000 0.193 657 E C 0.671 177.285 176.600 0.023 0.000 0.988 657 E CA 0.530 56.943 56.400 0.020 0.000 0.828 657 E CB 0.040 29.750 29.700 0.018 0.000 0.763 657 E HN 0.520 nan 8.360 nan 0.000 0.478 658 E N 0.000 120.217 120.200 0.028 0.000 2.725 658 E HA 0.000 4.361 4.350 0.018 0.000 0.291 658 E CA 0.000 56.419 56.400 0.031 0.000 0.976 658 E CB 0.000 29.724 29.700 0.040 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440