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 2o2q_1_D DATA FIRST_RESID 405 DATA SEQUENCE VINYVEKAVN KLTLQMPYQL FIGGEFVDAE GSKTYNTINP TDGSVICQVS DATA SEQUENCE LAQVSDVDKA VAAAKEAFEN GLWGKINARD RGRLLYRLAD VMEQHQEELA DATA SEQUENCE TIEALDAGAV YTLALKTHVG MSIQTFRYFA GWCDKIQGAT IPINQARPNR DATA SEQUENCE NLTLTKKEPV GVCGIVIPWN YPLMMLSWKT AACLAAGNTV VIKPAQVTPL DATA SEQUENCE TALKFAELTL KAGIPKGVVN ILPGSGSLVG QRLSDHPDVR KIGFTGSTEV DATA SEQUENCE GKHIMKSCAL SNVKKVSLEL GGKSPLIIFA DCDLNKAVQM GMSSVFFNKG DATA SEQUENCE ENCIAAGRLF VEESIHNQFV QKVVEEVEKM KIGNPLERDT NHGPQNHEAH DATA SEQUENCE LRKLVEYCQR GVKEGATLVC GGNQVPRPGF FFQPTVFTDV EDHMYIAKEE DATA SEQUENCE SFGPIMIISR FADGDVDAVL SRANATEFGL ASGVFTRDIN KALYVSDKLQ DATA SEQUENCE AGTVFINTYN KTDVAAPFGG FKQSGFGKDL GEAALNEYLR IKTVTFEY 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 405 V HA 0.000 nan 4.120 nan 0.000 0.244 405 V C 0.000 176.063 176.094 -0.051 0.000 1.182 405 V CA 0.000 62.308 62.300 0.014 0.000 1.235 405 V CB 0.000 31.837 31.823 0.023 0.000 1.184 406 I N 2.564 123.039 120.570 -0.160 0.000 2.392 406 I HA 0.417 4.586 4.170 -0.000 0.000 0.295 406 I C 0.388 176.099 176.117 -0.678 0.000 0.985 406 I CA -0.221 60.830 61.300 -0.415 0.000 1.221 406 I CB 1.524 39.190 38.000 -0.556 0.000 1.366 406 I HN 0.676 nan 8.210 nan 0.000 0.467 407 N N 5.169 123.558 118.700 -0.519 0.000 2.497 407 N HA 0.283 5.023 4.740 -0.000 0.000 0.271 407 N C -1.503 173.737 175.510 -0.450 0.000 1.142 407 N CA -0.159 52.691 53.050 -0.335 0.000 0.965 407 N CB 0.542 38.977 38.487 -0.086 0.000 1.077 407 N HN 0.345 nan 8.380 nan 0.000 0.462 408 Y N 0.165 120.520 120.300 0.091 0.000 2.485 408 Y HA 0.379 4.929 4.550 -0.000 0.000 0.345 408 Y C 0.004 175.980 175.900 0.127 0.000 0.998 408 Y CA -1.115 57.037 58.100 0.086 0.000 1.059 408 Y CB 1.098 39.557 38.460 -0.001 0.000 1.234 408 Y HN 0.132 nan 8.280 nan 0.000 0.461 409 V N 2.430 122.506 119.914 0.271 0.000 2.408 409 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 409 V C -0.039 176.103 176.094 0.081 0.000 1.047 409 V CA -0.626 61.722 62.300 0.081 0.000 0.937 409 V CB 0.862 32.682 31.823 -0.006 0.000 0.999 409 V HN 0.733 nan 8.190 nan 0.000 0.472 410 E N 5.036 125.262 120.200 0.042 0.000 2.216 410 E HA 0.546 4.896 4.350 -0.000 0.000 0.279 410 E C -0.581 176.012 176.600 -0.012 0.000 0.997 410 E CA -0.753 55.651 56.400 0.007 0.000 0.817 410 E CB 1.178 30.880 29.700 0.004 0.000 1.096 410 E HN 0.630 nan 8.360 nan 0.000 0.393 411 K N 2.702 123.089 120.400 -0.023 0.000 2.581 411 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 411 K C -1.774 174.806 176.600 -0.033 0.000 0.966 411 K CA -0.613 55.659 56.287 -0.026 0.000 0.811 411 K CB 1.643 34.130 32.500 -0.021 0.000 1.223 411 K HN 0.483 nan 8.250 nan 0.000 0.438 412 A N 3.533 126.333 122.820 -0.034 0.000 2.343 412 A HA 0.575 4.895 4.320 -0.000 0.000 0.305 412 A C -0.964 176.594 177.584 -0.043 0.000 1.308 412 A CA -0.393 51.620 52.037 -0.040 0.000 0.949 412 A CB 0.607 19.585 19.000 -0.036 0.000 1.148 412 A HN 0.485 nan 8.150 nan 0.000 0.545 413 V N 3.097 122.980 119.914 -0.052 0.000 3.098 413 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 413 V C 0.081 176.121 176.094 -0.089 0.000 1.351 413 V CA -0.057 62.205 62.300 -0.063 0.000 0.999 413 V CB 1.990 33.782 31.823 -0.052 0.000 1.104 413 V HN 1.201 nan 8.190 nan 0.000 0.438 414 N N 3.203 121.833 118.700 -0.117 0.000 2.725 414 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 414 N C 0.379 175.795 175.510 -0.157 0.000 1.103 414 N CA 1.655 54.594 53.050 -0.185 0.000 0.707 414 N CB -1.088 37.229 38.487 -0.284 0.000 1.043 414 N HN 0.925 nan 8.380 nan 0.000 0.553 415 K N -2.490 117.847 120.400 -0.105 0.000 3.160 415 K HA -0.211 4.109 4.320 -0.000 0.000 0.280 415 K C -0.529 176.029 176.600 -0.070 0.000 1.154 415 K CA 1.314 57.554 56.287 -0.079 0.000 0.822 415 K CB -1.549 30.905 32.500 -0.076 0.000 1.239 415 K HN 0.462 nan 8.250 nan 0.000 0.489 416 L N -0.471 120.711 121.223 -0.070 0.000 2.350 416 L HA 0.414 4.753 4.340 -0.000 0.000 0.260 416 L C 0.119 176.957 176.870 -0.054 0.000 1.015 416 L CA -1.027 53.779 54.840 -0.057 0.000 0.821 416 L CB 2.299 44.327 42.059 -0.051 0.000 1.370 416 L HN -0.139 nan 8.230 nan 0.000 0.416 417 T N 2.617 117.138 114.554 -0.054 0.000 2.853 417 T HA 0.424 4.774 4.350 -0.000 0.000 0.317 417 T C -0.240 174.420 174.700 -0.066 0.000 1.059 417 T CA -0.489 61.576 62.100 -0.058 0.000 0.954 417 T CB 0.399 69.229 68.868 -0.062 0.000 0.994 417 T HN 0.057 nan 8.240 nan 0.000 0.479 418 L N 3.810 125.002 121.223 -0.052 0.000 2.426 418 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 418 L C 0.592 177.414 176.870 -0.080 0.000 1.169 418 L CA 0.435 55.248 54.840 -0.046 0.000 0.836 418 L CB 0.356 42.404 42.059 -0.018 0.000 1.112 418 L HN 0.513 nan 8.230 nan 0.000 0.465 419 Q N 5.015 124.742 119.800 -0.123 0.000 2.394 419 Q HA 0.421 4.761 4.340 -0.000 0.000 0.261 419 Q C -1.101 174.874 176.000 -0.040 0.000 1.023 419 Q CA -0.046 55.611 55.803 -0.244 0.000 0.720 419 Q CB 1.744 30.054 28.738 -0.713 0.000 1.241 419 Q HN 0.588 nan 8.270 nan 0.000 0.483 420 M N 3.821 123.497 119.600 0.127 0.000 2.066 420 M HA 0.380 4.859 4.480 -0.000 0.000 0.340 420 M C -2.369 174.048 176.300 0.194 0.000 1.053 420 M CA -1.767 53.621 55.300 0.147 0.000 0.983 420 M CB 1.557 34.213 32.600 0.093 0.000 1.520 420 M HN 0.020 nan 8.290 nan 0.000 0.428 421 P HA -0.002 nan 4.420 nan 0.000 0.269 421 P C -0.795 176.450 177.300 -0.092 0.000 1.215 421 P CA 0.232 63.122 63.100 -0.350 0.000 0.780 421 P CB 0.202 31.326 31.700 -0.961 0.000 0.898 422 Y N -1.634 118.580 120.300 -0.143 0.000 2.666 422 Y HA 0.433 4.983 4.550 -0.000 0.000 0.260 422 Y C 0.270 176.184 175.900 0.023 0.000 1.089 422 Y CA -0.423 57.649 58.100 -0.047 0.000 1.246 422 Y CB -0.177 38.242 38.460 -0.069 0.000 1.353 422 Y HN 0.184 nan 8.280 nan 0.000 0.558 423 Q N 1.415 121.069 119.800 -0.243 0.000 2.195 423 Q HA 0.543 4.882 4.340 -0.000 0.000 0.250 423 Q C -0.483 175.650 176.000 0.221 0.000 0.988 423 Q CA -1.136 54.646 55.803 -0.035 0.000 0.911 423 Q CB 2.020 30.672 28.738 -0.144 0.000 1.258 423 Q HN 0.245 nan 8.270 nan 0.000 0.475 424 L N 1.058 122.378 121.223 0.162 0.000 2.483 424 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 424 L C -0.330 176.618 176.870 0.129 0.000 1.213 424 L CA 0.190 55.119 54.840 0.148 0.000 0.843 424 L CB -0.069 42.038 42.059 0.079 0.000 1.107 424 L HN 0.481 nan 8.230 nan 0.000 0.487 425 F N 4.387 124.251 119.950 -0.144 0.000 2.347 425 F HA 0.597 5.123 4.527 -0.000 0.000 0.366 425 F C -0.430 175.217 175.800 -0.256 0.000 1.107 425 F CA -0.506 57.241 58.000 -0.421 0.000 1.058 425 F CB 0.571 39.221 39.000 -0.584 0.000 1.236 425 F HN 0.156 nan 8.300 nan 0.000 0.456 426 I N 5.008 125.198 120.570 -0.633 0.000 2.534 426 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 426 I C 0.576 176.374 176.117 -0.531 0.000 1.077 426 I CA -0.978 60.056 61.300 -0.443 0.000 1.051 426 I CB 2.013 39.883 38.000 -0.218 0.000 1.234 426 I HN 0.763 nan 8.210 nan 0.000 0.425 427 G N 4.128 112.650 108.800 -0.464 0.000 2.305 427 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.287 427 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.287 427 G C 0.959 175.591 174.900 -0.447 0.000 1.036 427 G CA 0.719 45.604 45.100 -0.358 0.000 0.887 427 G HN 1.665 nan 8.290 nan 0.000 0.505 428 G N -1.366 106.963 108.800 -0.784 0.000 2.143 428 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.249 428 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.249 428 G C 0.070 174.642 174.900 -0.546 0.000 0.981 428 G CA 1.245 45.956 45.100 -0.649 0.000 0.665 428 G HN 2.046 nan 8.290 nan 0.000 0.528 429 E N -0.808 118.970 120.200 -0.704 0.000 2.340 429 E HA 0.677 5.027 4.350 -0.000 0.000 0.273 429 E C -1.073 175.318 176.600 -0.349 0.000 0.891 429 E CA -1.450 54.752 56.400 -0.330 0.000 0.757 429 E CB 1.198 30.805 29.700 -0.156 0.000 1.231 429 E HN 0.040 nan 8.360 nan 0.000 0.439 430 F N 1.550 121.514 119.950 0.025 0.000 2.445 430 F HA 0.315 4.842 4.527 -0.000 0.000 0.359 430 F C 0.262 176.013 175.800 -0.082 0.000 1.101 430 F CA -0.305 57.698 58.000 0.004 0.000 1.177 430 F CB 1.445 40.408 39.000 -0.062 0.000 1.110 430 F HN 0.352 nan 8.300 nan 0.000 0.522 431 V N -0.121 119.834 119.914 0.069 0.000 3.007 431 V HA 0.558 4.677 4.120 -0.000 0.000 0.311 431 V C -0.611 175.497 176.094 0.023 0.000 1.120 431 V CA -1.203 61.105 62.300 0.014 0.000 0.980 431 V CB 1.811 33.619 31.823 -0.025 0.000 1.033 431 V HN 0.407 nan 8.190 nan 0.000 0.429 432 D N 1.948 122.360 120.400 0.021 0.000 2.382 432 D HA 0.551 5.191 4.640 -0.000 0.000 0.240 432 D C 0.618 176.946 176.300 0.047 0.000 1.146 432 D CA 0.708 54.735 54.000 0.044 0.000 0.897 432 D CB 1.612 42.443 40.800 0.051 0.000 1.197 432 D HN 1.125 nan 8.370 nan 0.000 0.432 433 A N 1.033 123.893 122.820 0.067 0.000 2.327 433 A HA 0.093 4.413 4.320 -0.000 0.000 0.255 433 A C 0.543 178.158 177.584 0.052 0.000 1.099 433 A CA -0.369 51.706 52.037 0.065 0.000 0.801 433 A CB 0.049 19.102 19.000 0.088 0.000 1.062 433 A HN 0.618 nan 8.150 nan 0.000 0.496 434 E N -0.162 120.065 120.200 0.045 0.000 2.558 434 E HA 0.241 4.590 4.350 -0.000 0.000 0.255 434 E C 1.168 177.793 176.600 0.041 0.000 0.968 434 E CA 1.025 57.447 56.400 0.037 0.000 0.939 434 E CB -0.182 29.538 29.700 0.034 0.000 0.921 434 E HN 1.536 nan 8.360 nan 0.000 0.477 435 G N 3.538 112.359 108.800 0.036 0.000 2.153 435 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.252 435 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.252 435 G C 0.559 175.486 174.900 0.044 0.000 0.994 435 G CA 0.491 45.613 45.100 0.036 0.000 0.698 435 G HN 0.846 nan 8.290 nan 0.000 0.521 436 S N -1.520 114.210 115.700 0.050 0.000 3.473 436 S HA -0.220 4.249 4.470 -0.000 0.000 0.339 436 S C 0.974 175.617 174.600 0.071 0.000 1.148 436 S CA 2.038 60.275 58.200 0.061 0.000 0.969 436 S CB -0.626 62.607 63.200 0.055 0.000 0.936 436 S HN 1.056 nan 8.310 nan 0.000 0.530 437 K N 1.737 122.182 120.400 0.074 0.000 2.436 437 K HA 0.329 4.649 4.320 -0.000 0.000 0.275 437 K C 0.821 177.491 176.600 0.118 0.000 0.999 437 K CA 0.839 57.178 56.287 0.087 0.000 0.980 437 K CB 0.445 32.995 32.500 0.084 0.000 0.919 437 K HN 0.488 nan 8.250 nan 0.000 0.484 438 T N -0.847 113.783 114.554 0.126 0.000 2.812 438 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 438 T C -1.298 173.526 174.700 0.207 0.000 1.159 438 T CA -0.996 61.187 62.100 0.138 0.000 1.008 438 T CB 0.911 69.814 68.868 0.057 0.000 1.289 438 T HN 0.630 nan 8.240 nan 0.000 0.514 439 Y N -1.082 119.244 120.300 0.043 0.000 2.655 439 Y HA 0.771 5.321 4.550 -0.000 0.000 0.336 439 Y C -1.368 174.547 175.900 0.025 0.000 1.154 439 Y CA -1.388 56.729 58.100 0.028 0.000 1.055 439 Y CB 0.932 39.406 38.460 0.024 0.000 1.295 439 Y HN 0.602 nan 8.280 nan 0.000 0.465 440 N N 0.940 119.689 118.700 0.082 0.000 2.456 440 N HA 0.294 5.034 4.740 -0.000 0.000 0.288 440 N C -1.064 174.464 175.510 0.030 0.000 1.059 440 N CA -0.425 52.610 53.050 -0.025 0.000 0.946 440 N CB 1.925 40.430 38.487 0.030 0.000 1.150 440 N HN 0.777 nan 8.380 nan 0.000 0.479 441 T N 2.092 116.607 114.554 -0.066 0.000 2.837 441 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 441 T C -0.327 174.396 174.700 0.038 0.000 0.984 441 T CA -0.649 61.466 62.100 0.024 0.000 1.049 441 T CB 0.207 69.073 68.868 -0.003 0.000 0.947 441 T HN 0.182 nan 8.240 nan 0.000 0.472 442 I N 5.123 125.736 120.570 0.073 0.000 2.378 442 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 442 I C 0.435 176.619 176.117 0.113 0.000 0.992 442 I CA -1.134 60.228 61.300 0.103 0.000 1.154 442 I CB 1.269 39.361 38.000 0.154 0.000 1.315 442 I HN 0.638 nan 8.210 nan 0.000 0.448 443 N N 9.231 127.983 118.700 0.085 0.000 2.431 443 N HA 0.153 4.892 4.740 -0.000 0.000 0.265 443 N C -1.721 173.829 175.510 0.066 0.000 1.184 443 N CA -1.495 51.588 53.050 0.055 0.000 0.943 443 N CB 1.390 39.886 38.487 0.016 0.000 1.080 443 N HN 0.315 nan 8.380 nan 0.000 0.477 444 P HA 0.007 nan 4.420 nan 0.000 0.236 444 P C 0.744 177.901 177.300 -0.238 0.000 1.177 444 P CA 0.715 63.858 63.100 0.071 0.000 0.773 444 P CB 0.304 32.074 31.700 0.116 0.000 0.878 445 T N 0.510 114.978 114.554 -0.143 0.000 2.951 445 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 445 T C 0.951 175.654 174.700 0.004 0.000 1.073 445 T CA 1.869 63.954 62.100 -0.026 0.000 1.134 445 T CB -0.358 68.543 68.868 0.054 0.000 0.884 445 T HN 0.357 nan 8.240 nan 0.000 0.479 446 D N -1.608 118.719 120.400 -0.123 0.000 2.497 446 D HA 0.221 4.861 4.640 -0.000 0.000 0.256 446 D C 1.248 177.430 176.300 -0.195 0.000 1.273 446 D CA 0.517 54.439 54.000 -0.130 0.000 0.812 446 D CB -0.551 40.217 40.800 -0.054 0.000 1.190 446 D HN 0.285 nan 8.370 nan 0.000 0.524 447 G N 0.812 109.454 108.800 -0.264 0.000 2.162 447 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 447 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 447 G C 0.446 175.375 174.900 0.048 0.000 0.976 447 G CA 0.651 45.694 45.100 -0.096 0.000 0.655 447 G HN 1.006 nan 8.290 nan 0.000 0.533 448 S N -0.981 114.725 115.700 0.010 0.000 2.603 448 S HA 0.639 5.108 4.470 -0.000 0.000 0.268 448 S C 0.436 175.057 174.600 0.035 0.000 1.317 448 S CA -0.277 57.935 58.200 0.019 0.000 1.012 448 S CB 2.288 65.486 63.200 -0.002 0.000 0.926 448 S HN 0.969 nan 8.310 nan 0.000 0.539 449 V N 3.333 123.261 119.914 0.023 0.000 2.470 449 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 449 V C 1.280 177.370 176.094 -0.007 0.000 1.040 449 V CA -0.123 62.184 62.300 0.012 0.000 1.008 449 V CB -0.060 31.764 31.823 0.001 0.000 0.990 449 V HN 0.905 nan 8.190 nan 0.000 0.477 450 I N 4.250 124.816 120.570 -0.008 0.000 2.193 450 I HA -0.028 4.142 4.170 -0.000 0.000 0.240 450 I C 1.008 177.097 176.117 -0.047 0.000 1.084 450 I CA 1.378 62.667 61.300 -0.019 0.000 1.365 450 I CB 0.030 38.026 38.000 -0.007 0.000 1.064 450 I HN 0.866 nan 8.210 nan 0.000 0.410 451 C N -2.163 117.095 119.300 -0.070 0.000 3.216 451 C HA 0.515 4.975 4.460 -0.000 0.000 0.346 451 C C -1.261 173.639 174.990 -0.150 0.000 1.384 451 C CA -1.327 57.619 59.018 -0.120 0.000 1.208 451 C CB 0.900 28.558 27.740 -0.137 0.000 1.483 451 C HN 0.174 nan 8.230 nan 0.000 0.453 452 Q N 0.515 120.198 119.800 -0.195 0.000 2.235 452 Q HA 0.773 5.112 4.340 -0.000 0.000 0.250 452 Q C -0.471 175.417 176.000 -0.186 0.000 0.909 452 Q CA -0.245 55.441 55.803 -0.195 0.000 0.910 452 Q CB 1.586 30.236 28.738 -0.146 0.000 1.223 452 Q HN 0.674 nan 8.270 nan 0.000 0.432 453 V N 1.450 121.193 119.914 -0.286 0.000 2.656 453 V HA 0.382 4.501 4.120 -0.000 0.000 0.307 453 V C -0.485 175.553 176.094 -0.093 0.000 1.051 453 V CA -0.977 61.205 62.300 -0.196 0.000 0.893 453 V CB 2.326 33.882 31.823 -0.445 0.000 0.999 453 V HN 0.844 nan 8.190 nan 0.000 0.426 454 S N 3.942 119.711 115.700 0.114 0.000 2.558 454 S HA 0.180 4.649 4.470 -0.000 0.000 0.293 454 S C -0.273 174.478 174.600 0.251 0.000 1.292 454 S CA -0.004 58.291 58.200 0.159 0.000 1.063 454 S CB 0.197 63.481 63.200 0.140 0.000 0.831 454 S HN 0.545 nan 8.310 nan 0.000 0.499 455 L N 3.817 125.197 121.223 0.262 0.000 2.297 455 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 455 L C 0.273 177.236 176.870 0.157 0.000 1.040 455 L CA -0.285 54.728 54.840 0.288 0.000 0.867 455 L CB 0.062 42.283 42.059 0.270 0.000 1.244 455 L HN 0.743 nan 8.230 nan 0.000 0.433 456 A N 4.403 127.306 122.820 0.138 0.000 2.540 456 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 456 A C 0.102 177.725 177.584 0.065 0.000 1.061 456 A CA -0.016 52.077 52.037 0.092 0.000 0.758 456 A CB 0.039 19.091 19.000 0.087 0.000 0.991 456 A HN 0.726 nan 8.150 nan 0.000 0.502 457 Q N 1.230 121.063 119.800 0.056 0.000 2.252 457 Q HA 0.363 4.703 4.340 -0.000 0.000 0.256 457 Q C 1.520 177.547 176.000 0.044 0.000 1.020 457 Q CA -0.794 55.036 55.803 0.045 0.000 0.913 457 Q CB 0.951 29.713 28.738 0.041 0.000 1.286 457 Q HN 0.425 nan 8.270 nan 0.000 0.480 458 V N 0.954 120.892 119.914 0.040 0.000 2.332 458 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 458 V C 2.270 178.394 176.094 0.049 0.000 1.055 458 V CA 2.610 64.937 62.300 0.045 0.000 1.038 458 V CB -0.921 30.923 31.823 0.035 0.000 0.651 458 V HN 0.907 nan 8.190 nan 0.000 0.450 459 S N -0.323 115.400 115.700 0.039 0.000 2.399 459 S HA -0.240 4.229 4.470 -0.000 0.000 0.231 459 S C 1.621 176.243 174.600 0.036 0.000 1.022 459 S CA 1.617 59.839 58.200 0.037 0.000 0.983 459 S CB -0.492 62.725 63.200 0.027 0.000 0.803 459 S HN 0.644 nan 8.310 nan 0.000 0.480 460 D N 1.506 121.927 120.400 0.035 0.000 2.123 460 D HA -0.004 4.635 4.640 -0.000 0.000 0.200 460 D C 2.210 178.526 176.300 0.028 0.000 0.976 460 D CA 1.114 55.131 54.000 0.028 0.000 0.831 460 D CB -0.428 40.394 40.800 0.036 0.000 0.974 460 D HN 0.368 nan 8.370 nan 0.000 0.469 461 V N 2.082 122.023 119.914 0.044 0.000 2.287 461 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 461 V C 1.940 178.063 176.094 0.049 0.000 1.053 461 V CA 1.793 64.122 62.300 0.048 0.000 1.027 461 V CB -0.478 31.390 31.823 0.076 0.000 0.646 461 V HN 0.045 nan 8.190 nan 0.000 0.447 462 D N 0.036 120.495 120.400 0.098 0.000 2.144 462 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 462 D C 2.237 178.573 176.300 0.060 0.000 0.984 462 D CA 1.221 55.310 54.000 0.147 0.000 0.834 462 D CB -0.225 40.666 40.800 0.151 0.000 0.955 462 D HN 0.446 nan 8.370 nan 0.000 0.465 463 K N 0.574 120.989 120.400 0.024 0.000 2.057 463 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 463 K C 2.135 178.709 176.600 -0.043 0.000 1.050 463 K CA 1.098 57.379 56.287 -0.010 0.000 0.935 463 K CB -0.038 32.451 32.500 -0.018 0.000 0.715 463 K HN 0.025 nan 8.250 nan 0.000 0.439 464 A N 0.882 123.673 122.820 -0.048 0.000 1.873 464 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 464 A C 2.348 179.876 177.584 -0.093 0.000 1.186 464 A CA 1.372 53.365 52.037 -0.073 0.000 0.616 464 A CB -0.637 18.333 19.000 -0.050 0.000 0.823 464 A HN 0.067 nan 8.150 nan 0.000 0.442 465 V N -0.102 119.734 119.914 -0.131 0.000 2.427 465 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 465 V C 3.027 179.038 176.094 -0.137 0.000 1.051 465 V CA 1.819 63.983 62.300 -0.226 0.000 1.048 465 V CB -1.181 30.280 31.823 -0.603 0.000 0.666 465 V HN 0.611 nan 8.190 nan 0.000 0.456 466 A N 0.050 122.828 122.820 -0.071 0.000 1.902 466 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 466 A C 2.425 179.995 177.584 -0.023 0.000 1.181 466 A CA 2.026 54.053 52.037 -0.017 0.000 0.623 466 A CB -0.714 18.292 19.000 0.009 0.000 0.818 466 A HN 0.556 nan 8.150 nan 0.000 0.443 467 A N -0.154 122.636 122.820 -0.050 0.000 1.898 467 A HA 0.187 4.506 4.320 -0.000 0.000 0.216 467 A C 2.505 180.064 177.584 -0.043 0.000 1.181 467 A CA 2.018 54.018 52.037 -0.062 0.000 0.620 467 A CB -0.998 17.935 19.000 -0.111 0.000 0.819 467 A HN 1.026 nan 8.150 nan 0.000 0.442 468 A N -0.166 122.625 122.820 -0.048 0.000 1.902 468 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 468 A C 2.136 179.750 177.584 0.051 0.000 1.181 468 A CA 2.035 54.060 52.037 -0.020 0.000 0.623 468 A CB -0.486 18.485 19.000 -0.050 0.000 0.818 468 A HN 0.557 nan 8.150 nan 0.000 0.443 469 K N -0.418 120.004 120.400 0.036 0.000 2.032 469 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 469 K C 2.080 178.764 176.600 0.139 0.000 1.048 469 K CA 1.921 58.268 56.287 0.099 0.000 0.927 469 K CB -0.153 32.384 32.500 0.061 0.000 0.712 469 K HN 0.421 nan 8.250 nan 0.000 0.441 470 E N 0.481 120.728 120.200 0.078 0.000 2.051 470 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 470 E C 1.648 178.295 176.600 0.079 0.000 0.991 470 E CA 1.650 58.088 56.400 0.063 0.000 0.799 470 E CB -0.318 29.398 29.700 0.026 0.000 0.748 470 E HN 0.387 nan 8.360 nan 0.000 0.449 471 A N -0.166 122.703 122.820 0.082 0.000 1.940 471 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 471 A C 2.209 179.914 177.584 0.202 0.000 1.176 471 A CA 1.519 53.617 52.037 0.102 0.000 0.631 471 A CB -0.946 18.081 19.000 0.045 0.000 0.814 471 A HN 0.467 nan 8.150 nan 0.000 0.446 472 F N 0.701 120.707 119.950 0.094 0.000 2.098 472 F HA -0.071 4.456 4.527 -0.000 0.000 0.294 472 F C 2.236 178.099 175.800 0.104 0.000 1.107 472 F CA 2.100 60.184 58.000 0.141 0.000 1.234 472 F CB -0.291 38.779 39.000 0.117 0.000 1.002 472 F HN 0.336 nan 8.300 nan 0.000 0.472 473 E N -0.549 119.685 120.200 0.057 0.000 2.112 473 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 473 E C 1.198 177.755 176.600 -0.072 0.000 0.979 473 E CA 1.151 57.516 56.400 -0.058 0.000 0.814 473 E CB -0.023 29.724 29.700 0.079 0.000 0.762 473 E HN 0.437 nan 8.360 nan 0.000 0.460 474 N N -0.554 118.137 118.700 -0.015 0.000 2.266 474 N HA 0.057 4.797 4.740 -0.000 0.000 0.217 474 N C 0.535 176.047 175.510 0.004 0.000 1.211 474 N CA 0.286 53.331 53.050 -0.009 0.000 0.881 474 N CB 0.944 39.435 38.487 0.007 0.000 1.153 474 N HN -0.018 nan 8.380 nan 0.000 0.489 475 G N 0.950 109.768 108.800 0.031 0.000 2.616 475 G HA2 0.271 4.231 3.960 -0.000 0.000 0.268 475 G HA3 0.271 4.231 3.960 -0.000 0.000 0.268 475 G C 1.052 175.997 174.900 0.075 0.000 1.213 475 G CA -0.443 44.691 45.100 0.057 0.000 0.926 475 G HN 0.049 nan 8.290 nan 0.000 0.523 476 L N -0.148 121.133 121.223 0.097 0.000 2.129 476 L HA -0.077 4.262 4.340 -0.000 0.000 0.212 476 L C 2.258 179.226 176.870 0.163 0.000 1.087 476 L CA 1.604 56.507 54.840 0.106 0.000 0.757 476 L CB -0.506 41.619 42.059 0.110 0.000 0.896 476 L HN 0.779 nan 8.230 nan 0.000 0.434 477 W N -0.006 121.299 121.300 0.009 0.000 2.342 477 W HA -0.164 4.496 4.660 -0.000 0.000 0.297 477 W C 1.789 178.310 176.519 0.003 0.000 1.213 477 W CA 1.205 58.569 57.345 0.032 0.000 1.251 477 W CB -0.208 29.297 29.460 0.075 0.000 1.136 477 W HN 0.387 nan 8.180 nan 0.000 0.526 478 G N 0.025 108.859 108.800 0.056 0.000 2.813 478 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.209 478 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.209 478 G C 1.384 176.191 174.900 -0.156 0.000 1.150 478 G CA 0.306 45.306 45.100 -0.165 0.000 0.785 478 G HN 0.232 nan 8.290 nan 0.000 0.535 479 K N -0.334 120.011 120.400 -0.093 0.000 2.399 479 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 479 K C 1.115 177.668 176.600 -0.078 0.000 1.117 479 K CA -0.285 55.956 56.287 -0.077 0.000 0.965 479 K CB 0.435 32.910 32.500 -0.042 0.000 0.983 479 K HN 0.458 nan 8.250 nan 0.000 0.531 480 I N 0.698 121.213 120.570 -0.092 0.000 2.938 480 I HA 0.075 4.244 4.170 -0.000 0.000 0.285 480 I C -0.260 175.785 176.117 -0.120 0.000 1.182 480 I CA -0.711 60.534 61.300 -0.092 0.000 1.388 480 I CB 0.303 38.251 38.000 -0.087 0.000 1.390 480 I HN -0.059 nan 8.210 nan 0.000 0.600 481 N N 3.071 121.720 118.700 -0.086 0.000 2.395 481 N HA 0.036 4.775 4.740 -0.000 0.000 0.246 481 N C 1.012 176.458 175.510 -0.106 0.000 1.246 481 N CA 0.572 53.575 53.050 -0.077 0.000 0.879 481 N CB 1.136 39.594 38.487 -0.048 0.000 1.098 481 N HN 0.854 nan 8.380 nan 0.000 0.444 482 A N 3.066 125.834 122.820 -0.087 0.000 1.917 482 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 482 A C 2.181 179.733 177.584 -0.053 0.000 1.182 482 A CA 1.773 53.762 52.037 -0.080 0.000 0.633 482 A CB -0.430 18.552 19.000 -0.029 0.000 0.819 482 A HN 0.782 nan 8.150 nan 0.000 0.448 483 R N -0.430 120.049 120.500 -0.034 0.000 2.105 483 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 483 R C 1.269 177.558 176.300 -0.018 0.000 1.135 483 R CA 1.978 58.066 56.100 -0.021 0.000 0.967 483 R CB -0.268 30.019 30.300 -0.022 0.000 0.861 483 R HN 0.507 nan 8.270 nan 0.000 0.442 484 D N -0.482 119.898 120.400 -0.034 0.000 2.194 484 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 484 D C 1.782 178.071 176.300 -0.019 0.000 0.964 484 D CA 0.582 54.571 54.000 -0.018 0.000 0.846 484 D CB -0.211 40.575 40.800 -0.023 0.000 0.962 484 D HN 0.259 nan 8.370 nan 0.000 0.490 485 R N 0.906 121.337 120.500 -0.116 0.000 2.083 485 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 485 R C 2.261 178.584 176.300 0.038 0.000 1.137 485 R CA 1.740 57.716 56.100 -0.206 0.000 0.951 485 R CB -0.559 29.455 30.300 -0.477 0.000 0.851 485 R HN 0.162 nan 8.270 nan 0.000 0.434 486 G N 1.143 109.974 108.800 0.053 0.000 2.476 486 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 486 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 486 G C 1.434 176.440 174.900 0.177 0.000 1.164 486 G CA 0.507 45.687 45.100 0.134 0.000 0.768 486 G HN 0.253 nan 8.290 nan 0.000 0.560 487 R N 0.068 120.638 120.500 0.117 0.000 2.091 487 R HA 0.009 4.349 4.340 -0.000 0.000 0.238 487 R C 2.695 179.108 176.300 0.187 0.000 1.136 487 R CA 0.850 57.027 56.100 0.128 0.000 0.959 487 R CB -0.918 29.424 30.300 0.070 0.000 0.856 487 R HN 0.416 nan 8.270 nan 0.000 0.437 488 L N 0.503 121.843 121.223 0.195 0.000 2.046 488 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 488 L C 2.494 179.512 176.870 0.247 0.000 1.077 488 L CA 1.051 56.029 54.840 0.229 0.000 0.747 488 L CB -0.453 41.803 42.059 0.328 0.000 0.896 488 L HN 0.133 nan 8.230 nan 0.000 0.432 489 L N -1.888 119.526 121.223 0.319 0.000 2.093 489 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 489 L C 2.549 179.595 176.870 0.294 0.000 1.085 489 L CA 1.239 56.289 54.840 0.351 0.000 0.755 489 L CB -0.587 41.755 42.059 0.471 0.000 0.904 489 L HN 0.169 nan 8.230 nan 0.000 0.435 490 Y N 0.737 121.147 120.300 0.182 0.000 2.242 490 Y HA -0.283 4.267 4.550 -0.000 0.000 0.291 490 Y C 2.871 178.832 175.900 0.103 0.000 1.137 490 Y CA 1.541 59.726 58.100 0.142 0.000 1.181 490 Y CB -0.003 38.518 38.460 0.102 0.000 0.989 490 Y HN 0.024 nan 8.280 nan 0.000 0.527 491 R N 0.361 121.003 120.500 0.237 0.000 2.081 491 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 491 R C 2.057 178.378 176.300 0.034 0.000 1.131 491 R CA 1.659 57.840 56.100 0.135 0.000 0.960 491 R CB -1.159 29.212 30.300 0.118 0.000 0.856 491 R HN 0.414 nan 8.270 nan 0.000 0.436 492 L N 0.413 121.632 121.223 -0.007 0.000 2.012 492 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 492 L C 2.134 178.910 176.870 -0.156 0.000 1.073 492 L CA 2.357 57.108 54.840 -0.148 0.000 0.748 492 L CB -1.186 40.712 42.059 -0.267 0.000 0.891 492 L HN 0.302 nan 8.230 nan 0.000 0.431 493 A N -0.971 121.792 122.820 -0.096 0.000 1.902 493 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 493 A C 1.986 179.537 177.584 -0.055 0.000 1.181 493 A CA 1.831 53.833 52.037 -0.058 0.000 0.623 493 A CB -0.826 18.119 19.000 -0.092 0.000 0.818 493 A HN 0.540 nan 8.150 nan 0.000 0.443 494 D N -0.206 120.161 120.400 -0.055 0.000 2.097 494 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 494 D C 2.080 178.407 176.300 0.045 0.000 0.989 494 D CA 1.474 55.480 54.000 0.011 0.000 0.827 494 D CB -0.529 40.310 40.800 0.064 0.000 0.966 494 D HN 0.213 nan 8.370 nan 0.000 0.456 495 V N 0.946 120.879 119.914 0.031 0.000 2.332 495 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 495 V C 2.513 178.674 176.094 0.112 0.000 1.055 495 V CA 1.490 63.831 62.300 0.067 0.000 1.038 495 V CB -0.459 31.342 31.823 -0.037 0.000 0.651 495 V HN 0.207 nan 8.190 nan 0.000 0.450 496 M N -0.482 119.132 119.600 0.022 0.000 2.108 496 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 496 M C 2.282 178.653 176.300 0.120 0.000 1.066 496 M CA 2.137 57.476 55.300 0.065 0.000 1.107 496 M CB -0.531 32.107 32.600 0.064 0.000 1.356 496 M HN 0.375 nan 8.290 nan 0.000 0.406 497 E N 0.414 120.668 120.200 0.089 0.000 2.085 497 E HA -0.253 4.096 4.350 -0.000 0.000 0.194 497 E C 1.949 178.598 176.600 0.083 0.000 0.994 497 E CA 1.387 57.834 56.400 0.078 0.000 0.801 497 E CB 0.034 29.765 29.700 0.051 0.000 0.743 497 E HN 0.548 nan 8.360 nan 0.000 0.453 498 Q N -0.883 118.978 119.800 0.102 0.000 2.226 498 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 498 Q C 0.799 176.766 176.000 -0.055 0.000 0.975 498 Q CA 1.298 57.124 55.803 0.039 0.000 0.866 498 Q CB 0.016 28.785 28.738 0.052 0.000 0.915 498 Q HN 0.414 nan 8.270 nan 0.000 0.440 499 H N -0.600 118.481 119.070 0.017 0.000 2.487 499 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 499 H C 1.337 176.689 175.328 0.041 0.000 1.081 499 H CA -0.038 56.023 56.048 0.021 0.000 1.116 499 H CB 0.246 30.015 29.762 0.013 0.000 1.560 499 H HN 0.323 nan 8.280 nan 0.000 0.548 500 Q N 0.360 120.234 119.800 0.124 0.000 2.079 500 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 500 Q C 0.849 176.913 176.000 0.106 0.000 0.974 500 Q CA 1.587 57.453 55.803 0.104 0.000 0.840 500 Q CB 0.064 28.845 28.738 0.072 0.000 0.898 500 Q HN 0.314 nan 8.270 nan 0.000 0.430 501 E N 1.509 121.781 120.200 0.120 0.000 2.077 501 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 501 E C 1.839 178.564 176.600 0.209 0.000 0.989 501 E CA 1.507 58.033 56.400 0.210 0.000 0.800 501 E CB -0.081 29.724 29.700 0.174 0.000 0.746 501 E HN 0.579 nan 8.360 nan 0.000 0.452 502 E N 0.462 120.739 120.200 0.128 0.000 2.051 502 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 502 E C 1.969 178.643 176.600 0.124 0.000 0.991 502 E CA 0.835 57.300 56.400 0.108 0.000 0.799 502 E CB -0.075 29.679 29.700 0.090 0.000 0.748 502 E HN 0.198 nan 8.360 nan 0.000 0.449 503 L N 0.455 121.760 121.223 0.135 0.000 2.042 503 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 503 L C 2.683 179.618 176.870 0.108 0.000 1.076 503 L CA 1.243 56.155 54.840 0.120 0.000 0.749 503 L CB -0.473 41.662 42.059 0.126 0.000 0.893 503 L HN 0.230 nan 8.230 nan 0.000 0.432 504 A N -0.669 122.218 122.820 0.111 0.000 1.930 504 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 504 A C 2.347 180.050 177.584 0.197 0.000 1.175 504 A CA 2.185 54.263 52.037 0.069 0.000 0.627 504 A CB -0.805 18.125 19.000 -0.117 0.000 0.815 504 A HN 0.407 nan 8.150 nan 0.000 0.443 505 T N 0.338 115.058 114.554 0.277 0.000 2.777 505 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 505 T C 1.788 176.542 174.700 0.091 0.000 1.040 505 T CA 1.428 63.636 62.100 0.181 0.000 1.141 505 T CB -0.391 68.520 68.868 0.072 0.000 0.868 505 T HN 0.432 nan 8.240 nan 0.000 0.444 506 I N 0.899 121.517 120.570 0.081 0.000 2.208 506 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 506 I C 2.727 178.875 176.117 0.052 0.000 1.097 506 I CA 1.320 62.656 61.300 0.060 0.000 1.363 506 I CB -0.297 37.744 38.000 0.069 0.000 1.051 506 I HN 0.190 nan 8.210 nan 0.000 0.413 507 E N 1.088 121.317 120.200 0.048 0.000 2.110 507 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 507 E C 2.149 178.729 176.600 -0.033 0.000 0.988 507 E CA 1.406 57.813 56.400 0.012 0.000 0.804 507 E CB -0.124 29.564 29.700 -0.020 0.000 0.745 507 E HN 0.437 nan 8.360 nan 0.000 0.458 508 A N 0.368 123.180 122.820 -0.013 0.000 1.883 508 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 508 A C 2.229 179.809 177.584 -0.007 0.000 1.186 508 A CA 1.462 53.492 52.037 -0.012 0.000 0.624 508 A CB -0.733 18.305 19.000 0.064 0.000 0.822 508 A HN 0.318 nan 8.150 nan 0.000 0.444 509 L N -1.053 120.177 121.223 0.011 0.000 2.027 509 L HA -0.159 4.180 4.340 -0.000 0.000 0.206 509 L C 2.363 179.244 176.870 0.017 0.000 1.074 509 L CA 1.772 56.618 54.840 0.010 0.000 0.745 509 L CB -0.532 41.536 42.059 0.014 0.000 0.898 509 L HN 0.340 nan 8.230 nan 0.000 0.433 510 D N -0.506 119.911 120.400 0.028 0.000 2.183 510 D HA -0.042 4.597 4.640 -0.000 0.000 0.205 510 D C 1.725 178.056 176.300 0.052 0.000 0.962 510 D CA 1.192 55.219 54.000 0.046 0.000 0.849 510 D CB 0.333 41.169 40.800 0.061 0.000 0.978 510 D HN 0.226 nan 8.370 nan 0.000 0.488 511 A N -1.397 121.446 122.820 0.038 0.000 2.419 511 A HA 0.541 4.861 4.320 -0.000 0.000 0.233 511 A C 1.577 179.159 177.584 -0.003 0.000 1.217 511 A CA 0.710 52.780 52.037 0.054 0.000 0.944 511 A CB 0.228 19.282 19.000 0.091 0.000 1.025 511 A HN 0.256 nan 8.150 nan 0.000 0.524 512 G N -0.675 108.098 108.800 -0.045 0.000 2.160 512 G HA2 0.070 4.030 3.960 -0.000 0.000 0.251 512 G HA3 0.070 4.030 3.960 -0.000 0.000 0.251 512 G C 0.451 175.272 174.900 -0.131 0.000 1.008 512 G CA 0.373 45.410 45.100 -0.103 0.000 0.724 512 G HN 1.663 nan 8.290 nan 0.000 0.514 513 A N -0.003 122.725 122.820 -0.154 0.000 2.492 513 A HA 0.590 4.910 4.320 -0.000 0.000 0.254 513 A C 0.969 178.446 177.584 -0.178 0.000 1.091 513 A CA 0.274 52.154 52.037 -0.263 0.000 0.768 513 A CB 0.642 19.251 19.000 -0.651 0.000 1.028 513 A HN 1.266 nan 8.150 nan 0.000 0.498 514 V N 4.734 124.564 119.914 -0.141 0.000 2.509 514 V HA -0.148 3.972 4.120 -0.000 0.000 0.297 514 V C 1.398 177.466 176.094 -0.044 0.000 1.014 514 V CA 0.733 62.999 62.300 -0.057 0.000 1.127 514 V CB -0.728 31.066 31.823 -0.049 0.000 0.925 514 V HN 0.990 nan 8.190 nan 0.000 0.480 515 Y N 5.171 125.427 120.300 -0.074 0.000 2.102 515 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 515 Y C 2.617 178.497 175.900 -0.032 0.000 1.178 515 Y CA 2.647 60.713 58.100 -0.057 0.000 1.146 515 Y CB -0.396 38.044 38.460 -0.034 0.000 0.968 515 Y HN 0.839 nan 8.280 nan 0.000 0.504 516 T N -1.352 113.156 114.554 -0.076 0.000 2.759 516 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 516 T C 1.795 176.413 174.700 -0.137 0.000 1.042 516 T CA 1.493 63.517 62.100 -0.126 0.000 1.140 516 T CB -0.906 67.972 68.868 0.017 0.000 0.864 516 T HN 0.343 nan 8.240 nan 0.000 0.455 517 L N 1.732 122.897 121.223 -0.096 0.000 2.095 517 L HA 0.411 4.750 4.340 -0.000 0.000 0.204 517 L C 2.860 179.731 176.870 0.003 0.000 1.080 517 L CA 1.594 56.411 54.840 -0.038 0.000 0.759 517 L CB -1.327 40.683 42.059 -0.081 0.000 0.914 517 L HN 0.316 nan 8.230 nan 0.000 0.439 518 A N -0.572 122.166 122.820 -0.138 0.000 1.940 518 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 518 A C 2.236 179.762 177.584 -0.096 0.000 1.176 518 A CA 2.034 53.971 52.037 -0.166 0.000 0.631 518 A CB -0.965 17.827 19.000 -0.347 0.000 0.814 518 A HN 0.468 nan 8.150 nan 0.000 0.446 519 L N -0.286 120.778 121.223 -0.265 0.000 2.027 519 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 519 L C 2.329 179.157 176.870 -0.070 0.000 1.074 519 L CA 2.537 57.234 54.840 -0.238 0.000 0.745 519 L CB -0.480 41.319 42.059 -0.433 0.000 0.898 519 L HN 0.463 nan 8.230 nan 0.000 0.433 520 K N -2.169 118.209 120.400 -0.036 0.000 2.076 520 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 520 K C 1.496 178.139 176.600 0.073 0.000 1.051 520 K CA 1.659 57.962 56.287 0.027 0.000 0.949 520 K CB 0.109 32.634 32.500 0.043 0.000 0.726 520 K HN 0.368 nan 8.250 nan 0.000 0.443 521 T N -0.835 113.794 114.554 0.124 0.000 3.348 521 T HA 0.038 4.388 4.350 -0.000 0.000 0.233 521 T C 1.390 176.150 174.700 0.099 0.000 0.960 521 T CA 0.414 62.595 62.100 0.136 0.000 1.343 521 T CB -0.541 68.478 68.868 0.252 0.000 1.068 521 T HN 0.212 nan 8.240 nan 0.000 0.410 522 H N 0.783 119.878 119.070 0.042 0.000 2.325 522 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 522 H C 2.102 177.443 175.328 0.020 0.000 1.106 522 H CA 1.853 57.924 56.048 0.039 0.000 1.247 522 H CB -0.623 29.184 29.762 0.076 0.000 1.359 522 H HN 0.107 nan 8.280 nan 0.000 0.488 523 V N -1.008 119.003 119.914 0.160 0.000 2.521 523 V HA 0.052 4.172 4.120 -0.000 0.000 0.239 523 V C 2.638 178.792 176.094 0.100 0.000 1.053 523 V CA 1.256 63.625 62.300 0.115 0.000 1.073 523 V CB -0.846 31.026 31.823 0.083 0.000 0.746 523 V HN 0.599 nan 8.190 nan 0.000 0.476 524 G N -0.337 108.508 108.800 0.076 0.000 2.476 524 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 524 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 524 G C 1.660 176.608 174.900 0.080 0.000 1.164 524 G CA 1.423 46.563 45.100 0.068 0.000 0.768 524 G HN 0.384 nan 8.290 nan 0.000 0.560 525 M N 0.635 120.283 119.600 0.080 0.000 2.200 525 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 525 M C 2.734 179.125 176.300 0.151 0.000 1.066 525 M CA 1.302 56.659 55.300 0.095 0.000 1.127 525 M CB -0.001 32.654 32.600 0.092 0.000 1.379 525 M HN 0.243 nan 8.290 nan 0.000 0.420 526 S N 1.072 116.865 115.700 0.155 0.000 2.370 526 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 526 S C 1.667 176.454 174.600 0.311 0.000 1.033 526 S CA 1.515 59.849 58.200 0.223 0.000 1.011 526 S CB -0.512 62.805 63.200 0.195 0.000 0.852 526 S HN 0.492 nan 8.310 nan 0.000 0.457 527 I N 1.507 122.214 120.570 0.228 0.000 2.179 527 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 527 I C 2.753 178.970 176.117 0.167 0.000 1.088 527 I CA 1.268 62.687 61.300 0.199 0.000 1.357 527 I CB -0.428 37.638 38.000 0.111 0.000 1.051 527 I HN 0.321 nan 8.210 nan 0.000 0.409 528 Q N 0.052 119.925 119.800 0.122 0.000 2.135 528 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 528 Q C 2.243 178.319 176.000 0.126 0.000 0.981 528 Q CA 2.209 58.066 55.803 0.091 0.000 0.856 528 Q CB -0.282 28.483 28.738 0.045 0.000 0.902 528 Q HN 0.544 nan 8.270 nan 0.000 0.425 529 T N 0.479 115.125 114.554 0.153 0.000 2.708 529 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 529 T C 1.448 176.278 174.700 0.216 0.000 1.037 529 T CA 1.225 63.424 62.100 0.165 0.000 1.146 529 T CB -0.391 68.570 68.868 0.156 0.000 0.865 529 T HN 0.194 nan 8.240 nan 0.000 0.435 530 F N 1.340 121.447 119.950 0.261 0.000 2.134 530 F HA -0.007 4.519 4.527 -0.000 0.000 0.299 530 F C 2.685 178.592 175.800 0.178 0.000 1.097 530 F CA 1.040 59.187 58.000 0.245 0.000 1.264 530 F CB -0.228 38.882 39.000 0.183 0.000 1.001 530 F HN -0.039 nan 8.300 nan 0.000 0.479 531 R N -1.160 119.466 120.500 0.210 0.000 2.081 531 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 531 R C 2.105 178.526 176.300 0.203 0.000 1.131 531 R CA 1.757 57.899 56.100 0.070 0.000 0.960 531 R CB -0.829 29.403 30.300 -0.114 0.000 0.856 531 R HN 0.338 nan 8.270 nan 0.000 0.436 532 Y N 0.529 120.845 120.300 0.028 0.000 2.114 532 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 532 Y C 1.779 177.621 175.900 -0.098 0.000 1.143 532 Y CA 1.569 59.597 58.100 -0.120 0.000 1.135 532 Y CB -0.354 37.935 38.460 -0.286 0.000 0.980 532 Y HN -0.119 nan 8.280 nan 0.000 0.499 533 F N 0.105 120.167 119.950 0.186 0.000 2.293 533 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 533 F C 2.562 178.463 175.800 0.168 0.000 1.086 533 F CA 0.985 59.094 58.000 0.181 0.000 1.375 533 F CB -1.147 37.963 39.000 0.184 0.000 1.045 533 F HN 0.182 nan 8.300 nan 0.000 0.516 534 A N 0.337 123.362 122.820 0.342 0.000 1.940 534 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 534 A C 2.595 180.279 177.584 0.167 0.000 1.176 534 A CA 1.849 54.068 52.037 0.304 0.000 0.631 534 A CB -1.584 17.656 19.000 0.400 0.000 0.814 534 A HN 0.397 nan 8.150 nan 0.000 0.446 535 G N -2.287 106.533 108.800 0.033 0.000 2.448 535 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 535 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 535 G C 1.329 176.081 174.900 -0.247 0.000 1.127 535 G CA 0.749 45.750 45.100 -0.164 0.000 0.766 535 G HN 0.693 nan 8.290 nan 0.000 0.552 536 W N -0.040 121.195 121.300 -0.109 0.000 2.518 536 W HA 0.022 4.682 4.660 -0.000 0.000 0.273 536 W C 2.587 179.111 176.519 0.009 0.000 1.247 536 W CA 0.016 57.324 57.345 -0.061 0.000 1.288 536 W CB -0.185 29.272 29.460 -0.004 0.000 1.107 536 W HN 0.150 nan 8.180 nan 0.000 0.586 537 C N 0.778 120.228 119.300 0.249 0.000 2.376 537 C HA -0.256 4.204 4.460 -0.000 0.000 0.275 537 C C 1.940 177.003 174.990 0.121 0.000 1.200 537 C CA 1.879 60.998 59.018 0.167 0.000 1.756 537 C CB -1.293 26.508 27.740 0.102 0.000 2.050 537 C HN 0.468 nan 8.230 nan 0.000 0.460 538 D N -0.309 120.140 120.400 0.083 0.000 2.358 538 D HA 0.022 4.661 4.640 -0.000 0.000 0.224 538 D C 0.965 177.309 176.300 0.073 0.000 1.123 538 D CA 0.335 54.367 54.000 0.052 0.000 0.833 538 D CB -0.585 40.222 40.800 0.011 0.000 0.946 538 D HN 0.474 nan 8.370 nan 0.000 0.505 539 K N -0.118 120.373 120.400 0.152 0.000 2.447 539 K HA 0.297 4.617 4.320 -0.000 0.000 0.205 539 K C 0.166 176.977 176.600 0.352 0.000 1.059 539 K CA -0.339 56.076 56.287 0.212 0.000 1.065 539 K CB 1.232 33.800 32.500 0.113 0.000 0.885 539 K HN 0.101 nan 8.250 nan 0.000 0.545 540 I N 2.724 123.454 120.570 0.267 0.000 2.421 540 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 540 I C -0.152 176.028 176.117 0.105 0.000 1.089 540 I CA 0.320 61.715 61.300 0.159 0.000 1.354 540 I CB 0.499 38.563 38.000 0.107 0.000 1.413 540 I HN 0.029 nan 8.210 nan 0.000 0.513 541 Q N 4.249 124.101 119.800 0.087 0.000 2.375 541 Q HA 0.543 4.882 4.340 -0.000 0.000 0.271 541 Q C 0.179 176.207 176.000 0.046 0.000 1.074 541 Q CA -0.744 55.099 55.803 0.067 0.000 0.808 541 Q CB 2.583 31.366 28.738 0.076 0.000 1.327 541 Q HN 0.759 nan 8.270 nan 0.000 0.441 542 G N 0.463 109.288 108.800 0.042 0.000 2.509 542 G HA2 0.728 4.688 3.960 -0.000 0.000 0.269 542 G HA3 0.728 4.688 3.960 -0.000 0.000 0.269 542 G C -1.065 173.857 174.900 0.036 0.000 1.416 542 G CA -0.191 44.931 45.100 0.036 0.000 1.052 542 G HN 0.627 nan 8.290 nan 0.000 0.542 543 A N -1.265 121.577 122.820 0.036 0.000 2.469 543 A HA 0.830 5.150 4.320 -0.000 0.000 0.299 543 A C -0.109 177.499 177.584 0.040 0.000 1.098 543 A CA -0.121 51.937 52.037 0.034 0.000 0.737 543 A CB 1.544 20.562 19.000 0.030 0.000 1.312 543 A HN 1.390 nan 8.150 nan 0.000 0.414 544 T N -0.750 113.825 114.554 0.035 0.000 2.829 544 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 544 T C -0.598 174.124 174.700 0.037 0.000 0.999 544 T CA -0.318 61.806 62.100 0.040 0.000 0.983 544 T CB 0.624 69.508 68.868 0.028 0.000 0.968 544 T HN 0.457 nan 8.240 nan 0.000 0.446 545 I N 4.024 124.620 120.570 0.044 0.000 2.498 545 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 545 I C -2.190 173.950 176.117 0.039 0.000 1.032 545 I CA -2.761 58.561 61.300 0.038 0.000 1.073 545 I CB 2.919 40.941 38.000 0.037 0.000 1.251 545 I HN 0.491 nan 8.210 nan 0.000 0.426 546 P HA 0.142 nan 4.420 nan 0.000 0.231 546 P C -0.239 177.075 177.300 0.023 0.000 1.811 546 P CA -0.214 62.902 63.100 0.027 0.000 1.051 546 P CB -0.399 31.312 31.700 0.019 0.000 1.951 547 I N -0.863 119.725 120.570 0.030 0.000 3.004 547 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 547 I C 0.155 176.281 176.117 0.015 0.000 1.144 547 I CA -0.512 60.802 61.300 0.024 0.000 1.353 547 I CB -0.442 37.578 38.000 0.034 0.000 1.417 547 I HN -0.070 nan 8.210 nan 0.000 0.602 548 N N 3.252 121.957 118.700 0.008 0.000 2.458 548 N HA 0.040 4.780 4.740 -0.000 0.000 0.258 548 N C -0.254 175.253 175.510 -0.005 0.000 1.219 548 N CA -0.008 53.041 53.050 -0.000 0.000 0.902 548 N CB 0.297 38.782 38.487 -0.002 0.000 1.076 548 N HN 0.452 nan 8.380 nan 0.000 0.455 549 Q N 0.788 120.578 119.800 -0.017 0.000 2.274 549 Q HA 0.327 4.667 4.340 -0.000 0.000 0.256 549 Q C -0.348 175.630 176.000 -0.037 0.000 0.927 549 Q CA -0.483 55.298 55.803 -0.036 0.000 0.939 549 Q CB 1.167 29.872 28.738 -0.054 0.000 1.201 549 Q HN 0.585 nan 8.270 nan 0.000 0.426 550 A N 4.736 127.531 122.820 -0.041 0.000 3.052 550 A HA 0.069 4.389 4.320 -0.000 0.000 0.266 550 A C 0.268 177.824 177.584 -0.047 0.000 1.855 550 A CA -0.296 51.719 52.037 -0.035 0.000 1.473 550 A CB -0.284 18.700 19.000 -0.027 0.000 1.038 550 A HN 0.354 nan 8.150 nan 0.000 0.619 551 R N 1.644 122.118 120.500 -0.044 0.000 2.679 551 R HA 0.109 4.448 4.340 -0.000 0.000 0.268 551 R C -1.351 174.927 176.300 -0.036 0.000 1.044 551 R CA -1.534 54.538 56.100 -0.046 0.000 1.105 551 R CB -0.121 30.157 30.300 -0.036 0.000 0.989 551 R HN 0.457 nan 8.270 nan 0.000 0.447 552 P HA -0.011 nan 4.420 nan 0.000 0.242 552 P C -0.400 176.860 177.300 -0.067 0.000 1.197 552 P CA 0.381 63.455 63.100 -0.043 0.000 0.765 552 P CB 0.367 32.049 31.700 -0.030 0.000 0.936 553 N N 1.181 119.833 118.700 -0.079 0.000 2.364 553 N HA 0.227 4.967 4.740 -0.000 0.000 0.264 553 N C 0.465 175.850 175.510 -0.209 0.000 1.263 553 N CA -0.182 52.790 53.050 -0.130 0.000 0.959 553 N CB 0.957 39.388 38.487 -0.094 0.000 1.204 553 N HN 0.044 nan 8.380 nan 0.000 0.550 554 R N 0.080 120.341 120.500 -0.398 0.000 2.854 554 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 554 R C -0.819 175.182 176.300 -0.499 0.000 0.996 554 R CA -0.712 55.049 56.100 -0.564 0.000 0.961 554 R CB 1.214 30.895 30.300 -1.033 0.000 1.182 554 R HN 0.582 nan 8.270 nan 0.000 0.479 555 N N 0.369 118.936 118.700 -0.222 0.000 2.225 555 N HA 0.451 5.191 4.740 -0.000 0.000 0.298 555 N C -1.859 173.777 175.510 0.210 0.000 1.076 555 N CA -0.727 52.352 53.050 0.049 0.000 0.792 555 N CB 2.101 40.618 38.487 0.051 0.000 1.498 555 N HN 0.219 nan 8.380 nan 0.000 0.474 556 L N 0.930 122.360 121.223 0.346 0.000 2.381 556 L HA 0.678 5.018 4.340 -0.000 0.000 0.274 556 L C -1.210 175.843 176.870 0.306 0.000 0.988 556 L CA -0.004 54.988 54.840 0.254 0.000 0.824 556 L CB 1.918 44.013 42.059 0.059 0.000 1.263 556 L HN 0.513 nan 8.230 nan 0.000 0.410 557 T N 6.339 121.011 114.554 0.197 0.000 2.812 557 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 557 T C -0.825 173.962 174.700 0.144 0.000 0.990 557 T CA -0.334 61.875 62.100 0.181 0.000 0.960 557 T CB 1.161 70.095 68.868 0.110 0.000 0.948 557 T HN 0.621 nan 8.240 nan 0.000 0.438 558 L N 0.818 122.138 121.223 0.163 0.000 2.327 558 L HA 1.012 5.351 4.340 -0.000 0.000 0.258 558 L C -0.017 176.906 176.870 0.088 0.000 1.024 558 L CA -0.914 53.996 54.840 0.118 0.000 0.825 558 L CB 1.390 43.532 42.059 0.138 0.000 1.386 558 L HN 0.600 nan 8.230 nan 0.000 0.417 559 T N -1.905 112.687 114.554 0.064 0.000 2.885 559 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 559 T C -0.686 174.042 174.700 0.048 0.000 1.019 559 T CA -0.764 61.365 62.100 0.048 0.000 1.010 559 T CB 1.693 70.582 68.868 0.034 0.000 1.022 559 T HN 0.861 nan 8.240 nan 0.000 0.466 560 K N 1.534 121.959 120.400 0.041 0.000 2.323 560 K HA 0.358 4.678 4.320 -0.000 0.000 0.259 560 K C -0.622 176.000 176.600 0.037 0.000 0.947 560 K CA -0.898 55.414 56.287 0.041 0.000 0.819 560 K CB 0.880 33.405 32.500 0.040 0.000 1.109 560 K HN 0.430 nan 8.250 nan 0.000 0.429 561 K N 3.547 123.969 120.400 0.038 0.000 2.312 561 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 561 K C -0.527 176.104 176.600 0.052 0.000 1.062 561 K CA -0.028 56.282 56.287 0.039 0.000 0.934 561 K CB 1.219 33.740 32.500 0.036 0.000 1.027 561 K HN 0.658 nan 8.250 nan 0.000 0.478 562 E N 3.030 123.268 120.200 0.063 0.000 2.299 562 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 562 E C -2.468 174.203 176.600 0.118 0.000 0.911 562 E CA -2.296 54.159 56.400 0.091 0.000 0.789 562 E CB 1.685 31.441 29.700 0.093 0.000 1.246 562 E HN 0.205 nan 8.360 nan 0.000 0.427 563 P HA -0.080 nan 4.420 nan 0.000 0.269 563 P C 0.841 178.214 177.300 0.122 0.000 1.215 563 P CA -0.091 63.125 63.100 0.194 0.000 0.780 563 P CB 0.549 32.473 31.700 0.375 0.000 0.898 564 V N -0.577 119.362 119.914 0.041 0.000 2.719 564 V HA 0.237 4.356 4.120 -0.000 0.000 0.252 564 V C 1.094 177.078 176.094 -0.183 0.000 1.065 564 V CA 1.529 63.813 62.300 -0.026 0.000 1.086 564 V CB -1.644 30.173 31.823 -0.010 0.000 0.700 564 V HN 0.867 nan 8.190 nan 0.000 0.467 565 G N -0.275 108.241 108.800 -0.475 0.000 2.460 565 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.207 565 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.207 565 G C -0.481 174.012 174.900 -0.679 0.000 1.170 565 G CA -0.372 44.047 45.100 -1.135 0.000 1.151 565 G HN 0.763 nan 8.290 nan 0.000 0.575 566 V N 0.913 120.570 119.914 -0.429 0.000 2.521 566 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 566 V C 0.731 176.761 176.094 -0.106 0.000 1.034 566 V CA 0.030 62.208 62.300 -0.204 0.000 1.045 566 V CB 0.286 32.032 31.823 -0.129 0.000 0.974 566 V HN 0.859 nan 8.190 nan 0.000 0.480 567 C N 3.952 123.225 119.300 -0.045 0.000 2.529 567 C HA 0.845 5.305 4.460 -0.000 0.000 0.329 567 C C 0.806 175.817 174.990 0.035 0.000 1.194 567 C CA -0.738 58.300 59.018 0.033 0.000 1.779 567 C CB 1.293 29.113 27.740 0.134 0.000 2.322 567 C HN 1.030 nan 8.230 nan 0.000 0.500 568 G N 1.639 110.475 108.800 0.059 0.000 2.416 568 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 568 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 568 G C -1.055 173.908 174.900 0.106 0.000 1.194 568 G CA -0.252 44.887 45.100 0.065 0.000 0.922 568 G HN 0.703 nan 8.290 nan 0.000 0.467 569 I N 2.030 122.660 120.570 0.099 0.000 2.436 569 I HA 0.332 4.501 4.170 -0.000 0.000 0.289 569 I C -0.672 175.502 176.117 0.095 0.000 1.010 569 I CA -0.930 60.435 61.300 0.108 0.000 1.098 569 I CB 2.360 40.410 38.000 0.085 0.000 1.266 569 I HN 0.054 nan 8.210 nan 0.000 0.434 570 V N 7.362 127.346 119.914 0.117 0.000 2.444 570 V HA 0.545 4.664 4.120 -0.000 0.000 0.294 570 V C -0.135 175.934 176.094 -0.043 0.000 1.022 570 V CA -0.489 61.882 62.300 0.119 0.000 0.850 570 V CB 1.771 33.780 31.823 0.310 0.000 0.992 570 V HN 0.577 nan 8.190 nan 0.000 0.426 571 I N 3.659 124.183 120.570 -0.077 0.000 3.042 571 I HA 0.838 5.008 4.170 -0.000 0.000 0.310 571 I C -2.680 173.334 176.117 -0.172 0.000 1.117 571 I CA -2.355 58.836 61.300 -0.181 0.000 1.003 571 I CB 2.687 40.612 38.000 -0.125 0.000 1.228 571 I HN 0.389 nan 8.210 nan 0.000 0.443 572 P HA 0.234 nan 4.420 nan 0.000 0.321 572 P C -0.344 176.843 177.300 -0.187 0.000 1.304 572 P CA -0.164 62.746 63.100 -0.317 0.000 0.759 572 P CB 0.763 32.116 31.700 -0.578 0.000 1.385 573 W N -0.148 121.128 121.300 -0.039 0.000 3.103 573 W HA 0.106 4.766 4.660 -0.000 0.000 0.325 573 W C 0.992 177.503 176.519 -0.014 0.000 1.170 573 W CA 0.076 57.410 57.345 -0.017 0.000 1.712 573 W CB -1.395 28.056 29.460 -0.015 0.000 1.068 573 W HN 0.229 nan 8.180 nan 0.000 0.592 574 N N 1.848 120.425 118.700 -0.205 0.000 2.216 574 N HA -0.207 4.532 4.740 -0.000 0.000 0.183 574 N C -0.307 174.980 175.510 -0.371 0.000 1.017 574 N CA 0.989 53.886 53.050 -0.256 0.000 0.861 574 N CB -1.036 37.140 38.487 -0.518 0.000 0.986 574 N HN 0.221 nan 8.380 nan 0.000 0.428 575 Y N 0.011 120.225 120.300 -0.144 0.000 2.662 575 Y HA 0.409 4.958 4.550 -0.000 0.000 0.358 575 Y C -1.818 173.995 175.900 -0.146 0.000 1.041 575 Y CA -1.983 55.987 58.100 -0.216 0.000 1.184 575 Y CB 2.122 40.278 38.460 -0.507 0.000 1.114 575 Y HN -0.028 nan 8.280 nan 0.000 0.650 576 P HA -0.228 nan 4.420 nan 0.000 0.213 576 P C 1.805 179.106 177.300 0.002 0.000 1.170 576 P CA 1.118 64.255 63.100 0.062 0.000 0.898 576 P CB 0.474 32.241 31.700 0.111 0.000 0.787 577 L N -1.818 119.429 121.223 0.040 0.000 2.093 577 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 577 L C 2.394 179.207 176.870 -0.094 0.000 1.085 577 L CA 1.758 56.590 54.840 -0.014 0.000 0.755 577 L CB -1.035 41.061 42.059 0.061 0.000 0.904 577 L HN -0.127 nan 8.230 nan 0.000 0.435 578 M N -1.818 117.695 119.600 -0.144 0.000 2.123 578 M HA -0.180 4.299 4.480 -0.000 0.000 0.263 578 M C 2.021 177.953 176.300 -0.613 0.000 1.069 578 M CA 1.504 56.591 55.300 -0.355 0.000 1.133 578 M CB 0.022 32.301 32.600 -0.536 0.000 1.356 578 M HN 0.257 nan 8.290 nan 0.000 0.415 579 M N 0.025 119.298 119.600 -0.545 0.000 2.117 579 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 579 M C 2.232 178.392 176.300 -0.234 0.000 1.065 579 M CA 1.521 56.530 55.300 -0.485 0.000 1.114 579 M CB -1.526 30.878 32.600 -0.326 0.000 1.361 579 M HN 0.420 nan 8.290 nan 0.000 0.408 580 L N -0.171 120.937 121.223 -0.192 0.000 2.012 580 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 580 L C 2.423 179.195 176.870 -0.164 0.000 1.073 580 L CA 1.535 56.275 54.840 -0.168 0.000 0.748 580 L CB -0.249 41.677 42.059 -0.222 0.000 0.891 580 L HN 0.214 nan 8.230 nan 0.000 0.431 581 S N -0.882 114.728 115.700 -0.149 0.000 2.355 581 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 581 S C 1.439 175.982 174.600 -0.095 0.000 1.031 581 S CA 1.287 59.433 58.200 -0.090 0.000 0.993 581 S CB -0.536 62.723 63.200 0.099 0.000 0.859 581 S HN 0.532 nan 8.310 nan 0.000 0.453 582 W N 2.253 123.438 121.300 -0.192 0.000 2.290 582 W HA -0.160 4.500 4.660 -0.001 0.000 0.328 582 W C 2.270 178.668 176.519 -0.201 0.000 1.272 582 W CA 0.993 58.256 57.345 -0.136 0.000 1.262 582 W CB -0.988 28.422 29.460 -0.083 0.000 1.151 582 W HN 0.336 nan 8.180 nan 0.000 0.473 583 K N -1.556 118.898 120.400 0.090 0.000 2.076 583 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 583 K C 1.921 178.393 176.600 -0.213 0.000 1.051 583 K CA 1.736 58.023 56.287 0.001 0.000 0.949 583 K CB -0.721 31.833 32.500 0.090 0.000 0.726 583 K HN 0.017 nan 8.250 nan 0.000 0.443 584 T N 1.337 115.787 114.554 -0.174 0.000 2.821 584 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 584 T C 2.055 176.628 174.700 -0.210 0.000 1.046 584 T CA 1.217 63.237 62.100 -0.133 0.000 1.139 584 T CB -0.189 68.706 68.868 0.046 0.000 0.871 584 T HN 0.289 nan 8.240 nan 0.000 0.454 585 A N 1.615 124.137 122.820 -0.497 0.000 1.877 585 A HA 0.122 4.441 4.320 -0.000 0.000 0.216 585 A C 2.644 179.936 177.584 -0.487 0.000 1.186 585 A CA 1.887 53.570 52.037 -0.590 0.000 0.620 585 A CB -1.149 17.350 19.000 -0.835 0.000 0.822 585 A HN 0.502 nan 8.150 nan 0.000 0.443 586 A N -1.131 121.134 122.820 -0.925 0.000 1.898 586 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 586 A C 2.418 179.570 177.584 -0.720 0.000 1.181 586 A CA 1.664 53.059 52.037 -1.070 0.000 0.620 586 A CB -1.468 16.921 19.000 -1.018 0.000 0.819 586 A HN 0.838 nan 8.150 nan 0.000 0.442 587 C N -0.271 118.397 119.300 -1.053 0.000 2.393 587 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 587 C C 2.628 177.469 174.990 -0.249 0.000 1.215 587 C CA 1.400 59.788 59.018 -1.051 0.000 1.743 587 C CB -1.530 25.690 27.740 -0.866 0.000 2.044 587 C HN 0.582 nan 8.230 nan 0.000 0.464 588 L N 0.994 122.187 121.223 -0.049 0.000 2.093 588 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 588 L C 3.032 180.131 176.870 0.381 0.000 1.085 588 L CA 1.479 56.506 54.840 0.313 0.000 0.755 588 L CB -0.878 41.413 42.059 0.386 0.000 0.904 588 L HN 0.456 nan 8.230 nan 0.000 0.435 589 A N 0.270 123.211 122.820 0.202 0.000 1.972 589 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 589 A C 2.352 180.028 177.584 0.155 0.000 1.169 589 A CA 1.621 53.788 52.037 0.217 0.000 0.635 589 A CB -0.510 18.647 19.000 0.262 0.000 0.810 589 A HN 0.395 nan 8.150 nan 0.000 0.446 590 A N -1.967 120.918 122.820 0.108 0.000 2.238 590 A HA 0.409 4.728 4.320 -0.000 0.000 0.208 590 A C 1.723 179.396 177.584 0.149 0.000 1.177 590 A CA 1.215 53.322 52.037 0.117 0.000 0.804 590 A CB -0.836 18.238 19.000 0.124 0.000 0.823 590 A HN 1.869 nan 8.150 nan 0.000 0.482 591 G N -0.888 108.031 108.800 0.198 0.000 2.144 591 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 591 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 591 G C -0.039 175.169 174.900 0.513 0.000 0.988 591 G CA 0.034 45.255 45.100 0.202 0.000 0.659 591 G HN 0.497 nan 8.290 nan 0.000 0.522 592 N N 0.608 119.577 118.700 0.449 0.000 2.413 592 N HA 0.595 5.335 4.740 -0.000 0.000 0.266 592 N C 0.567 176.292 175.510 0.359 0.000 1.238 592 N CA 0.751 53.979 53.050 0.297 0.000 0.972 592 N CB 1.029 39.577 38.487 0.102 0.000 1.210 592 N HN 0.552 nan 8.380 nan 0.000 0.547 593 T N -3.283 111.349 114.554 0.130 0.000 2.942 593 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 593 T C -0.435 174.250 174.700 -0.024 0.000 1.044 593 T CA -0.778 61.331 62.100 0.015 0.000 1.023 593 T CB 1.553 70.450 68.868 0.047 0.000 1.123 593 T HN 0.223 nan 8.240 nan 0.000 0.512 594 V N 0.845 120.737 119.914 -0.037 0.000 2.932 594 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 594 V C -1.443 174.651 176.094 -0.001 0.000 1.147 594 V CA -0.724 61.572 62.300 -0.008 0.000 0.951 594 V CB 2.295 34.123 31.823 0.010 0.000 1.031 594 V HN 0.985 nan 8.190 nan 0.000 0.426 595 V N 7.445 127.362 119.914 0.006 0.000 2.357 595 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 595 V C -0.153 175.970 176.094 0.047 0.000 1.018 595 V CA -0.390 61.920 62.300 0.017 0.000 0.841 595 V CB 1.433 33.248 31.823 -0.013 0.000 0.991 595 V HN 0.671 nan 8.190 nan 0.000 0.437 596 I N 4.943 125.555 120.570 0.069 0.000 2.377 596 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 596 I C 0.167 176.332 176.117 0.080 0.000 0.987 596 I CA -0.554 60.790 61.300 0.074 0.000 1.185 596 I CB 1.495 39.544 38.000 0.081 0.000 1.341 596 I HN 0.338 nan 8.210 nan 0.000 0.455 597 K N 8.455 128.901 120.400 0.075 0.000 2.347 597 K HA 0.443 4.763 4.320 -0.000 0.000 0.262 597 K C -2.564 174.078 176.600 0.071 0.000 1.052 597 K CA -1.892 54.443 56.287 0.080 0.000 0.946 597 K CB 1.422 33.972 32.500 0.084 0.000 1.220 597 K HN 0.216 nan 8.250 nan 0.000 0.450 598 P HA 0.103 nan 4.420 nan 0.000 0.274 598 P C -0.600 176.748 177.300 0.080 0.000 1.246 598 P CA -0.512 62.631 63.100 0.073 0.000 0.795 598 P CB 0.546 32.303 31.700 0.095 0.000 1.006 599 A N 1.277 124.148 122.820 0.085 0.000 2.540 599 A HA -0.053 4.267 4.320 -0.000 0.000 0.239 599 A C 1.708 179.342 177.584 0.084 0.000 1.061 599 A CA 0.047 52.149 52.037 0.107 0.000 0.758 599 A CB -0.582 18.544 19.000 0.211 0.000 0.991 599 A HN 0.690 nan 8.150 nan 0.000 0.502 600 Q N 1.476 121.283 119.800 0.013 0.000 2.096 600 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 600 Q C 1.775 177.802 176.000 0.044 0.000 0.982 600 Q CA 2.390 58.158 55.803 -0.058 0.000 0.850 600 Q CB -0.331 28.241 28.738 -0.278 0.000 0.901 600 Q HN 1.002 nan 8.270 nan 0.000 0.422 601 V N -1.773 118.111 119.914 -0.051 0.000 2.913 601 V HA -0.041 4.079 4.120 -0.000 0.000 0.260 601 V C 1.077 177.197 176.094 0.043 0.000 1.098 601 V CA 1.404 63.660 62.300 -0.072 0.000 1.121 601 V CB -0.605 30.953 31.823 -0.442 0.000 0.714 601 V HN 0.412 nan 8.190 nan 0.000 0.487 602 T N -2.202 112.413 114.554 0.103 0.000 3.504 602 T HA 0.490 4.839 4.350 -0.000 0.000 0.286 602 T C -1.609 173.173 174.700 0.137 0.000 1.530 602 T CA -0.753 61.423 62.100 0.127 0.000 1.652 602 T CB 1.332 70.295 68.868 0.159 0.000 0.895 602 T HN 0.389 nan 8.240 nan 0.000 0.674 603 P HA 0.234 nan 4.420 nan 0.000 0.239 603 P C 1.416 178.794 177.300 0.129 0.000 1.188 603 P CA -0.106 63.089 63.100 0.158 0.000 0.794 603 P CB 0.389 32.209 31.700 0.201 0.000 0.937 604 L N 0.306 121.594 121.223 0.108 0.000 2.072 604 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 604 L C 2.720 179.652 176.870 0.103 0.000 1.079 604 L CA 2.255 57.153 54.840 0.097 0.000 0.752 604 L CB -1.677 40.427 42.059 0.075 0.000 0.906 604 L HN 0.068 nan 8.230 nan 0.000 0.436 605 T N -2.374 112.242 114.554 0.103 0.000 2.867 605 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 605 T C 1.957 176.741 174.700 0.140 0.000 1.057 605 T CA 0.853 63.020 62.100 0.112 0.000 1.136 605 T CB -0.327 68.604 68.868 0.105 0.000 0.874 605 T HN 0.285 nan 8.240 nan 0.000 0.466 606 A N 1.820 124.715 122.820 0.126 0.000 1.902 606 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 606 A C 2.440 180.149 177.584 0.207 0.000 1.181 606 A CA 1.334 53.461 52.037 0.149 0.000 0.623 606 A CB -0.885 18.182 19.000 0.112 0.000 0.818 606 A HN 0.546 nan 8.150 nan 0.000 0.443 607 L N -1.196 120.133 121.223 0.176 0.000 2.093 607 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 607 L C 2.590 179.552 176.870 0.153 0.000 1.085 607 L CA 1.664 56.627 54.840 0.205 0.000 0.755 607 L CB -0.383 41.797 42.059 0.201 0.000 0.904 607 L HN 0.323 nan 8.230 nan 0.000 0.435 608 K N 0.654 121.119 120.400 0.108 0.000 2.057 608 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 608 K C 2.002 178.610 176.600 0.014 0.000 1.050 608 K CA 1.511 57.831 56.287 0.055 0.000 0.935 608 K CB -0.572 31.966 32.500 0.063 0.000 0.715 608 K HN 0.122 nan 8.250 nan 0.000 0.439 609 F N 0.826 120.734 119.950 -0.071 0.000 2.120 609 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 609 F C 1.824 177.494 175.800 -0.217 0.000 1.095 609 F CA 1.877 59.803 58.000 -0.124 0.000 1.249 609 F CB -0.706 38.257 39.000 -0.062 0.000 0.995 609 F HN 0.089 nan 8.300 nan 0.000 0.480 610 A N 0.051 122.706 122.820 -0.274 0.000 1.917 610 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 610 A C 2.293 179.334 177.584 -0.906 0.000 1.182 610 A CA 2.023 53.557 52.037 -0.838 0.000 0.633 610 A CB -1.168 17.186 19.000 -1.077 0.000 0.819 610 A HN 0.631 nan 8.150 nan 0.000 0.448 611 E N -0.158 119.846 120.200 -0.327 0.000 2.110 611 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 611 E C 1.899 178.355 176.600 -0.240 0.000 0.988 611 E CA 1.026 57.364 56.400 -0.103 0.000 0.804 611 E CB -0.193 29.538 29.700 0.052 0.000 0.745 611 E HN 0.670 nan 8.360 nan 0.000 0.458 612 L N 0.785 121.781 121.223 -0.379 0.000 2.201 612 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 612 L C 2.880 179.487 176.870 -0.438 0.000 1.105 612 L CA 1.527 56.109 54.840 -0.431 0.000 0.775 612 L CB -0.945 40.827 42.059 -0.479 0.000 0.913 612 L HN 0.327 nan 8.230 nan 0.000 0.440 613 T N -1.777 112.427 114.554 -0.584 0.000 2.788 613 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 613 T C 1.852 176.428 174.700 -0.208 0.000 1.044 613 T CA 0.907 62.736 62.100 -0.452 0.000 1.139 613 T CB -0.437 68.139 68.868 -0.486 0.000 0.867 613 T HN 0.238 nan 8.240 nan 0.000 0.454 614 L N 0.555 121.692 121.223 -0.143 0.000 2.017 614 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 614 L C 3.067 179.920 176.870 -0.030 0.000 1.073 614 L CA 1.656 56.484 54.840 -0.020 0.000 0.745 614 L CB -0.516 41.578 42.059 0.058 0.000 0.894 614 L HN 0.242 nan 8.230 nan 0.000 0.432 615 K N 0.236 120.600 120.400 -0.061 0.000 2.152 615 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 615 K C 1.997 178.580 176.600 -0.029 0.000 1.048 615 K CA 1.474 57.741 56.287 -0.033 0.000 0.933 615 K CB -0.257 32.215 32.500 -0.047 0.000 0.721 615 K HN 0.310 nan 8.250 nan 0.000 0.447 616 A N 0.347 123.125 122.820 -0.070 0.000 2.169 616 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 616 A C 1.410 178.994 177.584 -0.000 0.000 1.153 616 A CA 0.836 52.848 52.037 -0.043 0.000 0.756 616 A CB -0.150 18.791 19.000 -0.098 0.000 0.813 616 A HN 0.413 nan 8.150 nan 0.000 0.471 617 G N -0.534 108.264 108.800 -0.003 0.000 2.137 617 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.237 617 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.237 617 G C -0.028 174.898 174.900 0.043 0.000 1.002 617 G CA 0.010 45.128 45.100 0.029 0.000 0.702 617 G HN 0.319 nan 8.290 nan 0.000 0.515 618 I N 1.302 121.869 120.570 -0.005 0.000 2.587 618 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 618 I C -1.409 174.687 176.117 -0.035 0.000 1.134 618 I CA -2.207 59.072 61.300 -0.036 0.000 1.410 618 I CB -0.162 37.739 38.000 -0.165 0.000 1.392 618 I HN -0.073 nan 8.210 nan 0.000 0.545 619 P HA -0.014 nan 4.420 nan 0.000 0.266 619 P C -0.425 176.839 177.300 -0.059 0.000 1.193 619 P CA -0.238 62.872 63.100 0.017 0.000 0.770 619 P CB 0.343 32.110 31.700 0.112 0.000 0.836 620 K N 1.801 122.170 120.400 -0.052 0.000 2.485 620 K HA 0.251 4.570 4.320 -0.000 0.000 0.277 620 K C 1.058 177.582 176.600 -0.127 0.000 0.990 620 K CA 0.230 56.452 56.287 -0.109 0.000 0.994 620 K CB -0.714 31.722 32.500 -0.106 0.000 0.906 620 K HN 0.708 nan 8.250 nan 0.000 0.488 621 G N 1.259 109.944 108.800 -0.192 0.000 2.225 621 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 621 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 621 G C 0.738 175.553 174.900 -0.142 0.000 0.988 621 G CA 0.198 45.199 45.100 -0.164 0.000 0.625 621 G HN 0.447 nan 8.290 nan 0.000 0.527 622 V N -0.157 119.642 119.914 -0.193 0.000 2.358 622 V HA 0.080 4.199 4.120 -0.000 0.000 0.246 622 V C 1.505 177.468 176.094 -0.220 0.000 1.047 622 V CA 1.919 64.026 62.300 -0.321 0.000 1.035 622 V CB 0.113 31.517 31.823 -0.698 0.000 0.658 622 V HN 0.352 nan 8.190 nan 0.000 0.452 623 V N 1.832 121.678 119.914 -0.112 0.000 2.444 623 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 623 V C -0.676 175.487 176.094 0.116 0.000 1.022 623 V CA -0.692 61.633 62.300 0.042 0.000 0.850 623 V CB 1.616 33.506 31.823 0.111 0.000 0.992 623 V HN 0.466 nan 8.190 nan 0.000 0.426 624 N N 5.542 124.300 118.700 0.097 0.000 2.249 624 N HA 0.648 5.388 4.740 -0.000 0.000 0.296 624 N C -1.372 174.223 175.510 0.142 0.000 1.051 624 N CA -0.473 52.620 53.050 0.071 0.000 0.815 624 N CB 3.109 41.564 38.487 -0.053 0.000 1.487 624 N HN 0.456 nan 8.380 nan 0.000 0.475 625 I N 2.235 122.920 120.570 0.192 0.000 2.499 625 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 625 I C -0.659 175.546 176.117 0.146 0.000 1.048 625 I CA -0.586 60.820 61.300 0.177 0.000 1.062 625 I CB 2.071 40.199 38.000 0.212 0.000 1.238 625 I HN 0.269 nan 8.210 nan 0.000 0.426 626 L N 7.612 128.909 121.223 0.122 0.000 2.433 626 L HA 0.398 4.738 4.340 -0.000 0.000 0.256 626 L C -2.499 174.450 176.870 0.132 0.000 1.063 626 L CA -1.684 53.224 54.840 0.114 0.000 0.922 626 L CB 1.149 43.256 42.059 0.081 0.000 1.238 626 L HN 0.224 nan 8.230 nan 0.000 0.466 627 P HA 0.279 nan 4.420 nan 0.000 0.265 627 P C 0.293 177.712 177.300 0.199 0.000 1.193 627 P CA 0.265 63.501 63.100 0.226 0.000 0.765 627 P CB 1.152 33.044 31.700 0.319 0.000 0.823 628 G N 0.912 109.761 108.800 0.082 0.000 2.343 628 G HA2 0.350 4.310 3.960 -0.000 0.000 0.289 628 G HA3 0.350 4.310 3.960 -0.000 0.000 0.289 628 G C -1.047 173.796 174.900 -0.096 0.000 1.295 628 G CA -0.342 44.733 45.100 -0.041 0.000 0.869 628 G HN 0.568 nan 8.290 nan 0.000 0.522 629 S N -0.475 115.168 115.700 -0.094 0.000 2.586 629 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 629 S C 1.663 176.255 174.600 -0.015 0.000 1.281 629 S CA 0.751 58.904 58.200 -0.078 0.000 1.035 629 S CB 1.404 64.553 63.200 -0.085 0.000 0.962 629 S HN 2.074 nan 8.310 nan 0.000 0.512 630 G N 1.597 110.400 108.800 0.004 0.000 2.446 630 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 630 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 630 G C 1.638 176.552 174.900 0.022 0.000 1.168 630 G CA 0.988 46.111 45.100 0.039 0.000 0.771 630 G HN 1.134 nan 8.290 nan 0.000 0.551 631 S N -0.331 115.365 115.700 -0.007 0.000 2.442 631 S HA 0.084 4.554 4.470 -0.000 0.000 0.236 631 S C 2.111 176.714 174.600 0.005 0.000 1.007 631 S CA 1.211 59.400 58.200 -0.017 0.000 0.965 631 S CB -0.046 63.130 63.200 -0.040 0.000 0.773 631 S HN 0.361 nan 8.310 nan 0.000 0.504 632 L N -0.039 121.188 121.223 0.007 0.000 2.546 632 L HA 0.259 4.599 4.340 -0.000 0.000 0.182 632 L C 2.340 179.231 176.870 0.034 0.000 1.167 632 L CA 0.491 55.342 54.840 0.018 0.000 0.845 632 L CB -0.224 41.840 42.059 0.009 0.000 1.134 632 L HN 0.175 nan 8.230 nan 0.000 0.500 633 V N 0.373 120.308 119.914 0.034 0.000 2.323 633 V HA -0.126 3.993 4.120 -0.000 0.000 0.244 633 V C 2.614 178.745 176.094 0.061 0.000 1.041 633 V CA 1.872 64.201 62.300 0.049 0.000 1.025 633 V CB -1.164 30.688 31.823 0.049 0.000 0.656 633 V HN 0.652 nan 8.190 nan 0.000 0.451 634 G N -0.926 107.912 108.800 0.064 0.000 2.418 634 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 634 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 634 G C 1.516 176.462 174.900 0.076 0.000 1.158 634 G CA 1.122 46.271 45.100 0.082 0.000 0.771 634 G HN 0.484 nan 8.290 nan 0.000 0.545 635 Q N 0.324 120.166 119.800 0.071 0.000 2.061 635 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 635 Q C 2.544 178.584 176.000 0.067 0.000 0.984 635 Q CA 1.862 57.712 55.803 0.078 0.000 0.846 635 Q CB -0.296 28.492 28.738 0.082 0.000 0.902 635 Q HN 0.374 nan 8.270 nan 0.000 0.421 636 R N -0.247 120.295 120.500 0.068 0.000 2.096 636 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 636 R C 2.086 178.456 176.300 0.116 0.000 1.127 636 R CA 1.382 57.531 56.100 0.082 0.000 0.968 636 R CB -0.689 29.663 30.300 0.086 0.000 0.861 636 R HN 0.438 nan 8.270 nan 0.000 0.440 637 L N 0.308 121.589 121.223 0.098 0.000 2.012 637 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 637 L C 2.412 179.334 176.870 0.087 0.000 1.073 637 L CA 1.938 56.832 54.840 0.089 0.000 0.748 637 L CB -0.631 41.468 42.059 0.068 0.000 0.891 637 L HN 0.411 nan 8.230 nan 0.000 0.431 638 S N -1.437 114.302 115.700 0.064 0.000 2.423 638 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 638 S C 1.435 176.054 174.600 0.031 0.000 1.014 638 S CA 1.199 59.420 58.200 0.035 0.000 0.965 638 S CB -0.291 62.910 63.200 0.003 0.000 0.785 638 S HN 0.381 nan 8.310 nan 0.000 0.495 639 D N 0.314 120.741 120.400 0.045 0.000 2.305 639 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 639 D C 0.550 176.874 176.300 0.041 0.000 0.974 639 D CA 0.423 54.437 54.000 0.024 0.000 0.871 639 D CB -0.489 40.317 40.800 0.010 0.000 0.947 639 D HN 0.490 nan 8.370 nan 0.000 0.516 640 H N 2.277 121.348 119.070 0.002 0.000 2.964 640 H HA 0.000 4.556 4.556 -0.000 0.000 0.328 640 H C -1.422 173.906 175.328 0.000 0.000 1.030 640 H CA -0.911 55.139 56.048 0.003 0.000 1.445 640 H CB 1.645 31.412 29.762 0.008 0.000 1.449 640 H HN -0.069 nan 8.280 nan 0.000 0.581 641 P HA -0.092 nan 4.420 nan 0.000 0.223 641 P C 0.345 177.746 177.300 0.168 0.000 1.151 641 P CA 0.935 64.069 63.100 0.057 0.000 0.787 641 P CB 0.582 32.262 31.700 -0.033 0.000 0.788 642 D N -0.720 119.918 120.400 0.397 0.000 2.360 642 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 642 D C 0.503 176.842 176.300 0.065 0.000 1.047 642 D CA 0.153 54.272 54.000 0.198 0.000 0.854 642 D CB 0.636 41.545 40.800 0.181 0.000 0.936 642 D HN 0.051 nan 8.370 nan 0.000 0.514 643 V N 1.867 121.826 119.914 0.075 0.000 2.498 643 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 643 V C 1.294 177.396 176.094 0.013 0.000 1.048 643 V CA -0.169 62.131 62.300 0.000 0.000 0.967 643 V CB 2.098 33.925 31.823 0.007 0.000 0.988 643 V HN -0.066 nan 8.190 nan 0.000 0.473 644 R N 2.460 122.950 120.500 -0.017 0.000 2.404 644 R HA 0.327 4.667 4.340 -0.000 0.000 0.237 644 R C 0.289 176.580 176.300 -0.015 0.000 0.907 644 R CA 0.002 56.091 56.100 -0.018 0.000 1.063 644 R CB 0.455 30.730 30.300 -0.042 0.000 1.134 644 R HN 0.528 nan 8.270 nan 0.000 0.529 645 K N 1.012 121.408 120.400 -0.006 0.000 2.557 645 K HA 0.280 4.600 4.320 -0.000 0.000 0.257 645 K C -1.555 175.061 176.600 0.028 0.000 0.933 645 K CA -0.458 55.827 56.287 -0.004 0.000 0.820 645 K CB 1.839 34.323 32.500 -0.027 0.000 1.330 645 K HN -0.163 nan 8.250 nan 0.000 0.432 646 I N 2.434 123.023 120.570 0.031 0.000 2.378 646 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 646 I C 0.564 176.729 176.117 0.080 0.000 0.992 646 I CA -0.516 60.826 61.300 0.070 0.000 1.154 646 I CB 1.426 39.467 38.000 0.068 0.000 1.315 646 I HN 0.714 nan 8.210 nan 0.000 0.448 647 G N 6.101 114.979 108.800 0.131 0.000 2.384 647 G HA2 0.509 4.469 3.960 -0.000 0.000 0.316 647 G HA3 0.509 4.469 3.960 -0.000 0.000 0.316 647 G C -1.405 173.608 174.900 0.189 0.000 1.160 647 G CA -0.241 44.944 45.100 0.142 0.000 0.936 647 G HN 0.371 nan 8.290 nan 0.000 0.455 648 F N 2.480 122.435 119.950 0.009 0.000 2.507 648 F HA 0.700 5.227 4.527 -0.000 0.000 0.325 648 F C -0.230 175.559 175.800 -0.019 0.000 1.116 648 F CA -0.553 57.442 58.000 -0.008 0.000 0.930 648 F CB 2.502 41.485 39.000 -0.028 0.000 1.146 648 F HN 0.336 nan 8.300 nan 0.000 0.447 649 T N 4.500 118.512 114.554 -0.903 0.000 2.841 649 T HA 0.810 5.160 4.350 -0.000 0.000 0.285 649 T C -0.163 173.785 174.700 -1.253 0.000 0.991 649 T CA -0.272 61.355 62.100 -0.788 0.000 0.966 649 T CB 1.310 69.978 68.868 -0.333 0.000 0.962 649 T HN 1.094 nan 8.240 nan 0.000 0.438 650 G N 1.787 110.069 108.800 -0.865 0.000 2.452 650 G HA2 0.441 4.401 3.960 -0.000 0.000 0.224 650 G HA3 0.441 4.401 3.960 -0.000 0.000 0.224 650 G C -0.632 174.191 174.900 -0.129 0.000 1.208 650 G CA -0.242 44.548 45.100 -0.515 0.000 0.946 650 G HN 0.959 nan 8.290 nan 0.000 0.481 651 S N -0.477 115.251 115.700 0.046 0.000 2.592 651 S HA 0.461 4.930 4.470 -0.000 0.000 0.271 651 S C 1.371 176.069 174.600 0.163 0.000 1.326 651 S CA 1.001 59.229 58.200 0.046 0.000 1.024 651 S CB 1.330 64.554 63.200 0.040 0.000 0.921 651 S HN 0.836 nan 8.310 nan 0.000 0.527 652 T N 1.721 116.355 114.554 0.134 0.000 2.720 652 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 652 T C 1.600 176.351 174.700 0.086 0.000 1.037 652 T CA 1.658 63.843 62.100 0.141 0.000 1.144 652 T CB -0.374 68.626 68.868 0.220 0.000 0.864 652 T HN 0.660 nan 8.240 nan 0.000 0.444 653 E N 0.615 120.864 120.200 0.082 0.000 2.107 653 E HA -0.019 4.330 4.350 -0.000 0.000 0.191 653 E C 2.494 179.106 176.600 0.020 0.000 0.982 653 E CA 0.572 57.001 56.400 0.050 0.000 0.809 653 E CB -0.514 29.217 29.700 0.052 0.000 0.756 653 E HN 0.335 nan 8.360 nan 0.000 0.459 654 V N 0.917 120.844 119.914 0.022 0.000 2.515 654 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 654 V C 2.359 178.258 176.094 -0.326 0.000 1.058 654 V CA 1.757 64.018 62.300 -0.066 0.000 1.064 654 V CB -0.986 30.873 31.823 0.060 0.000 0.675 654 V HN 0.296 nan 8.190 nan 0.000 0.461 655 G N 0.069 108.701 108.800 -0.280 0.000 2.446 655 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 655 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 655 G C 1.657 176.419 174.900 -0.230 0.000 1.168 655 G CA 0.897 45.764 45.100 -0.387 0.000 0.771 655 G HN 0.468 nan 8.290 nan 0.000 0.551 656 K N -0.586 119.759 120.400 -0.092 0.000 2.032 656 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 656 K C 2.252 178.825 176.600 -0.046 0.000 1.048 656 K CA 1.480 57.743 56.287 -0.040 0.000 0.927 656 K CB -0.312 32.190 32.500 0.003 0.000 0.712 656 K HN 0.480 nan 8.250 nan 0.000 0.441 657 H N 0.886 119.879 119.070 -0.128 0.000 2.357 657 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 657 H C 1.909 177.147 175.328 -0.149 0.000 1.082 657 H CA 1.439 57.417 56.048 -0.116 0.000 1.342 657 H CB 0.101 29.801 29.762 -0.104 0.000 1.389 657 H HN 0.048 nan 8.280 nan 0.000 0.511 658 I N 0.173 120.634 120.570 -0.180 0.000 2.163 658 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 658 I C 2.554 178.562 176.117 -0.181 0.000 1.085 658 I CA 1.732 62.888 61.300 -0.240 0.000 1.347 658 I CB -0.682 37.035 38.000 -0.472 0.000 1.044 658 I HN 0.487 nan 8.210 nan 0.000 0.408 659 M N 0.771 120.281 119.600 -0.150 0.000 2.117 659 M HA -0.269 4.211 4.480 -0.000 0.000 0.262 659 M C 2.410 178.665 176.300 -0.076 0.000 1.065 659 M CA 1.847 57.111 55.300 -0.060 0.000 1.114 659 M CB -0.253 32.354 32.600 0.011 0.000 1.361 659 M HN 0.076 nan 8.290 nan 0.000 0.408 660 K N -0.400 119.925 120.400 -0.125 0.000 2.057 660 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 660 K C 1.682 178.180 176.600 -0.170 0.000 1.049 660 K CA 2.037 58.238 56.287 -0.143 0.000 0.931 660 K CB -0.160 32.232 32.500 -0.180 0.000 0.714 660 K HN 0.348 nan 8.250 nan 0.000 0.440 661 S N 0.778 116.333 115.700 -0.242 0.000 2.368 661 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 661 S C 2.225 176.766 174.600 -0.098 0.000 1.030 661 S CA 1.295 59.380 58.200 -0.191 0.000 0.999 661 S CB -0.477 62.598 63.200 -0.207 0.000 0.844 661 S HN 0.437 nan 8.310 nan 0.000 0.459 662 C N 1.843 121.096 119.300 -0.078 0.000 2.413 662 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 662 C C 3.087 178.055 174.990 -0.036 0.000 1.236 662 C CA 0.553 59.548 59.018 -0.038 0.000 1.735 662 C CB -1.584 26.144 27.740 -0.020 0.000 2.031 662 C HN 0.681 nan 8.230 nan 0.000 0.474 663 A N 0.384 123.177 122.820 -0.044 0.000 1.865 663 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 663 A C 2.075 179.635 177.584 -0.041 0.000 1.191 663 A CA 1.670 53.683 52.037 -0.040 0.000 0.623 663 A CB -0.695 18.279 19.000 -0.043 0.000 0.826 663 A HN 0.631 nan 8.150 nan 0.000 0.444 664 L N 0.345 121.537 121.223 -0.053 0.000 2.376 664 L HA -0.102 4.237 4.340 -0.000 0.000 0.219 664 L C 2.739 179.586 176.870 -0.038 0.000 1.133 664 L CA 1.023 55.835 54.840 -0.047 0.000 0.816 664 L CB -0.404 41.619 42.059 -0.060 0.000 0.933 664 L HN 0.650 nan 8.230 nan 0.000 0.449 665 S N 0.980 116.660 115.700 -0.034 0.000 2.289 665 S HA -0.026 4.444 4.470 -0.000 0.000 0.193 665 S C 1.137 175.727 174.600 -0.017 0.000 1.002 665 S CA 0.644 58.829 58.200 -0.025 0.000 0.951 665 S CB -0.306 62.884 63.200 -0.017 0.000 0.920 665 S HN 0.491 nan 8.310 nan 0.000 0.502 666 N N 0.907 119.601 118.700 -0.010 0.000 2.451 666 N HA 0.133 4.873 4.740 -0.000 0.000 0.271 666 N C 0.264 175.769 175.510 -0.008 0.000 1.410 666 N CA 0.162 53.209 53.050 -0.006 0.000 0.884 666 N CB -0.169 38.321 38.487 0.006 0.000 1.332 666 N HN 1.028 nan 8.380 nan 0.000 0.498 667 V N -1.535 118.370 119.914 -0.015 0.000 4.931 667 V HA -0.373 3.747 4.120 -0.000 0.000 0.254 667 V C 0.325 176.411 176.094 -0.014 0.000 0.620 667 V CA 1.157 63.446 62.300 -0.018 0.000 0.715 667 V CB -2.762 29.047 31.823 -0.022 0.000 0.589 667 V HN 0.678 nan 8.190 nan 0.000 0.982 668 K N -0.088 120.308 120.400 -0.008 0.000 2.469 668 K HA 0.331 4.651 4.320 -0.000 0.000 0.274 668 K C 0.277 176.872 176.600 -0.008 0.000 0.983 668 K CA -0.348 55.936 56.287 -0.005 0.000 0.974 668 K CB 0.573 33.076 32.500 0.005 0.000 0.913 668 K HN 0.606 nan 8.250 nan 0.000 0.493 669 K N 0.961 121.352 120.400 -0.015 0.000 2.380 669 K HA 0.149 4.469 4.320 -0.000 0.000 0.267 669 K C -0.556 176.046 176.600 0.004 0.000 0.990 669 K CA -0.335 55.941 56.287 -0.019 0.000 0.946 669 K CB 1.106 33.578 32.500 -0.047 0.000 0.937 669 K HN 0.403 nan 8.250 nan 0.000 0.491 670 V N 1.364 121.306 119.914 0.047 0.000 2.888 670 V HA 0.377 4.497 4.120 -0.000 0.000 0.309 670 V C -1.456 174.760 176.094 0.203 0.000 1.114 670 V CA -0.415 61.946 62.300 0.102 0.000 0.940 670 V CB 2.416 34.309 31.823 0.117 0.000 1.021 670 V HN 0.851 nan 8.190 nan 0.000 0.426 671 S N 6.679 122.449 115.700 0.117 0.000 2.536 671 S HA 0.814 5.284 4.470 -0.000 0.000 0.298 671 S C -1.065 173.525 174.600 -0.018 0.000 1.083 671 S CA -0.691 57.569 58.200 0.101 0.000 0.995 671 S CB 1.780 64.995 63.200 0.025 0.000 1.058 671 S HN 0.666 nan 8.310 nan 0.000 0.488 672 L N 2.169 123.244 121.223 -0.246 0.000 2.441 672 L HA 0.474 4.814 4.340 -0.000 0.000 0.270 672 L C -0.681 176.078 176.870 -0.185 0.000 0.973 672 L CA -0.418 54.288 54.840 -0.224 0.000 0.842 672 L CB 1.698 43.422 42.059 -0.559 0.000 1.239 672 L HN 0.565 nan 8.230 nan 0.000 0.406 673 E N 5.556 125.720 120.200 -0.060 0.000 2.102 673 E HA 0.501 4.850 4.350 -0.000 0.000 0.263 673 E C -0.612 175.946 176.600 -0.070 0.000 0.894 673 E CA -0.257 56.097 56.400 -0.077 0.000 0.746 673 E CB 2.314 32.012 29.700 -0.002 0.000 1.129 673 E HN 0.494 nan 8.360 nan 0.000 0.416 674 L N 0.301 121.492 121.223 -0.053 0.000 2.664 674 L HA 0.594 4.934 4.340 -0.000 0.000 0.253 674 L C 1.258 178.085 176.870 -0.072 0.000 1.293 674 L CA -1.142 53.691 54.840 -0.011 0.000 1.280 674 L CB 0.070 42.168 42.059 0.065 0.000 1.993 674 L HN 0.419 nan 8.230 nan 0.000 0.577 675 G N -1.372 107.377 108.800 -0.086 0.000 2.631 675 G HA2 0.482 4.441 3.960 -0.000 0.000 0.271 675 G HA3 0.482 4.441 3.960 -0.000 0.000 0.271 675 G C -0.514 174.122 174.900 -0.440 0.000 1.302 675 G CA 0.223 45.127 45.100 -0.327 0.000 1.002 675 G HN 0.776 nan 8.290 nan 0.000 0.519 676 G N -1.493 106.924 108.800 -0.639 0.000 2.696 676 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 676 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 676 G C -1.305 173.273 174.900 -0.537 0.000 1.398 676 G CA -0.622 44.183 45.100 -0.492 0.000 0.920 676 G HN 0.532 nan 8.290 nan 0.000 0.492 677 K N 0.884 121.155 120.400 -0.216 0.000 2.842 677 K HA 0.463 4.783 4.320 -0.000 0.000 0.176 677 K C -0.224 176.434 176.600 0.097 0.000 1.080 677 K CA -0.426 55.861 56.287 0.001 0.000 0.954 677 K CB 0.292 32.916 32.500 0.206 0.000 1.203 677 K HN 0.323 nan 8.250 nan 0.000 0.611 678 S N 4.337 120.085 115.700 0.080 0.000 2.474 678 S HA 0.352 4.821 4.470 -0.000 0.000 0.276 678 S C -2.413 172.273 174.600 0.143 0.000 1.227 678 S CA -0.984 57.294 58.200 0.130 0.000 1.050 678 S CB 0.695 64.006 63.200 0.186 0.000 0.939 678 S HN 0.422 nan 8.310 nan 0.000 0.490 679 P HA 0.361 nan 4.420 nan 0.000 0.288 679 P C -1.127 176.266 177.300 0.155 0.000 1.267 679 P CA -0.769 62.457 63.100 0.210 0.000 0.815 679 P CB 0.937 32.803 31.700 0.278 0.000 0.989 680 L N 4.634 125.909 121.223 0.087 0.000 2.343 680 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 680 L C -0.871 175.958 176.870 -0.068 0.000 0.996 680 L CA -0.696 54.111 54.840 -0.056 0.000 0.831 680 L CB 0.626 42.537 42.059 -0.247 0.000 1.232 680 L HN 0.229 nan 8.230 nan 0.000 0.413 681 I N 6.521 127.014 120.570 -0.129 0.000 2.321 681 I HA 0.387 4.556 4.170 -0.000 0.000 0.291 681 I C -0.466 175.511 176.117 -0.234 0.000 0.998 681 I CA -0.317 60.868 61.300 -0.191 0.000 1.227 681 I CB 1.182 38.978 38.000 -0.340 0.000 1.368 681 I HN 0.499 nan 8.210 nan 0.000 0.466 682 I N 6.541 127.014 120.570 -0.160 0.000 2.382 682 I HA 0.337 4.506 4.170 -0.000 0.000 0.285 682 I C -0.500 175.629 176.117 0.021 0.000 1.007 682 I CA -0.381 60.891 61.300 -0.047 0.000 1.142 682 I CB 0.838 38.745 38.000 -0.155 0.000 1.289 682 I HN 0.335 nan 8.210 nan 0.000 0.453 683 F N 3.204 123.306 119.950 0.254 0.000 2.370 683 F HA 0.385 4.912 4.527 -0.000 0.000 0.324 683 F C 1.529 177.413 175.800 0.140 0.000 1.116 683 F CA -0.115 58.036 58.000 0.251 0.000 1.123 683 F CB 1.392 40.534 39.000 0.237 0.000 1.238 683 F HN 0.515 nan 8.300 nan 0.000 0.536 684 A N 0.727 123.720 122.820 0.289 0.000 2.019 684 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 684 A C 1.513 179.199 177.584 0.170 0.000 1.164 684 A CA 1.645 53.779 52.037 0.162 0.000 0.644 684 A CB -0.901 18.160 19.000 0.102 0.000 0.805 684 A HN 0.774 nan 8.150 nan 0.000 0.449 685 D N -0.354 120.168 120.400 0.204 0.000 2.319 685 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 685 D C 0.885 177.279 176.300 0.156 0.000 1.094 685 D CA 0.282 54.369 54.000 0.146 0.000 0.856 685 D CB -1.732 39.129 40.800 0.102 0.000 0.915 685 D HN 0.532 nan 8.370 nan 0.000 0.517 686 C N -0.584 118.840 119.300 0.207 0.000 2.553 686 C HA 0.408 4.868 4.460 -0.000 0.000 0.345 686 C C 0.685 175.754 174.990 0.133 0.000 1.369 686 C CA -1.224 57.913 59.018 0.199 0.000 2.447 686 C CB 0.776 28.689 27.740 0.288 0.000 2.358 686 C HN 0.240 nan 8.230 nan 0.000 0.676 687 D N 0.858 121.313 120.400 0.092 0.000 2.344 687 D HA 0.088 4.728 4.640 -0.000 0.000 0.253 687 D C 0.677 177.018 176.300 0.069 0.000 1.255 687 D CA -0.169 53.865 54.000 0.057 0.000 0.894 687 D CB 0.544 41.353 40.800 0.016 0.000 1.067 687 D HN 0.652 nan 8.370 nan 0.000 0.492 688 L N 5.510 126.789 121.223 0.094 0.000 2.056 688 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 688 L C 1.635 178.574 176.870 0.115 0.000 1.078 688 L CA 1.499 56.422 54.840 0.138 0.000 0.749 688 L CB -0.497 41.644 42.059 0.137 0.000 0.901 688 L HN 0.360 nan 8.230 nan 0.000 0.433 689 N N -0.052 118.684 118.700 0.060 0.000 2.188 689 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 689 N C 1.702 177.220 175.510 0.013 0.000 1.018 689 N CA 1.289 54.358 53.050 0.031 0.000 0.858 689 N CB -0.144 38.352 38.487 0.015 0.000 0.989 689 N HN 0.452 nan 8.380 nan 0.000 0.426 690 K N 0.749 121.141 120.400 -0.014 0.000 2.148 690 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 690 K C 2.021 178.532 176.600 -0.149 0.000 1.050 690 K CA 0.984 57.224 56.287 -0.078 0.000 0.942 690 K CB -0.057 32.380 32.500 -0.106 0.000 0.724 690 K HN 0.096 nan 8.250 nan 0.000 0.446 691 A N 1.292 124.061 122.820 -0.086 0.000 1.933 691 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 691 A C 2.398 180.196 177.584 0.356 0.000 1.175 691 A CA 1.307 53.368 52.037 0.040 0.000 0.628 691 A CB -0.608 18.599 19.000 0.345 0.000 0.814 691 A HN 0.056 nan 8.150 nan 0.000 0.444 692 V N -0.032 120.030 119.914 0.246 0.000 2.261 692 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 692 V C 2.765 178.904 176.094 0.075 0.000 1.047 692 V CA 2.029 64.378 62.300 0.083 0.000 1.015 692 V CB -0.772 30.996 31.823 -0.091 0.000 0.642 692 V HN 0.537 nan 8.190 nan 0.000 0.446 693 Q N -0.920 118.907 119.800 0.045 0.000 2.061 693 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 693 Q C 2.220 178.268 176.000 0.079 0.000 0.984 693 Q CA 1.476 57.307 55.803 0.046 0.000 0.846 693 Q CB -0.431 28.316 28.738 0.015 0.000 0.902 693 Q HN 0.452 nan 8.270 nan 0.000 0.421 694 M N -0.646 118.984 119.600 0.050 0.000 2.254 694 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 694 M C 2.135 178.593 176.300 0.262 0.000 1.066 694 M CA 1.208 56.571 55.300 0.105 0.000 1.123 694 M CB -1.432 31.128 32.600 -0.066 0.000 1.388 694 M HN 0.235 nan 8.290 nan 0.000 0.425 695 G N 0.220 109.242 108.800 0.370 0.000 2.418 695 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 695 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 695 G C 1.585 176.574 174.900 0.147 0.000 1.158 695 G CA 0.567 45.877 45.100 0.350 0.000 0.771 695 G HN 0.249 nan 8.290 nan 0.000 0.545 696 M N 1.211 120.914 119.600 0.173 0.000 2.082 696 M HA -0.111 4.369 4.480 -0.000 0.000 0.258 696 M C 2.832 179.259 176.300 0.211 0.000 1.071 696 M CA 1.766 57.210 55.300 0.240 0.000 1.103 696 M CB -1.372 31.378 32.600 0.250 0.000 1.307 696 M HN 0.373 nan 8.290 nan 0.000 0.409 697 S N 0.630 116.442 115.700 0.188 0.000 2.374 697 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 697 S C 2.112 176.779 174.600 0.111 0.000 1.037 697 S CA 2.439 60.761 58.200 0.203 0.000 1.024 697 S CB -0.397 62.901 63.200 0.163 0.000 0.861 697 S HN 0.644 nan 8.310 nan 0.000 0.456 698 S N 0.080 115.753 115.700 -0.046 0.000 2.419 698 S HA -0.062 4.407 4.470 -0.000 0.000 0.235 698 S C 1.696 176.150 174.600 -0.243 0.000 1.019 698 S CA 1.489 59.493 58.200 -0.327 0.000 0.982 698 S CB -0.564 62.077 63.200 -0.933 0.000 0.789 698 S HN 0.402 nan 8.310 nan 0.000 0.490 699 V N -0.516 119.231 119.914 -0.279 0.000 2.690 699 V HA 0.260 4.379 4.120 -0.000 0.000 0.240 699 V C 1.769 177.683 176.094 -0.301 0.000 1.078 699 V CA 0.926 62.967 62.300 -0.432 0.000 1.102 699 V CB -0.604 30.714 31.823 -0.842 0.000 0.800 699 V HN 0.484 nan 8.190 nan 0.000 0.479 700 F N -1.019 119.000 119.950 0.115 0.000 2.754 700 F HA 0.322 4.848 4.527 -0.000 0.000 0.297 700 F C 0.905 176.810 175.800 0.174 0.000 1.122 700 F CA -1.179 56.901 58.000 0.134 0.000 1.400 700 F CB -0.494 38.566 39.000 0.099 0.000 1.117 700 F HN 0.021 nan 8.300 nan 0.000 0.587 701 F N 2.402 122.463 119.950 0.183 0.000 2.623 701 F HA -0.019 4.508 4.527 -0.000 0.000 0.383 701 F C 1.262 177.124 175.800 0.104 0.000 1.077 701 F CA -0.060 58.029 58.000 0.147 0.000 1.268 701 F CB 0.022 39.095 39.000 0.122 0.000 1.053 701 F HN 0.151 nan 8.300 nan 0.000 0.571 702 N N 4.179 122.601 118.700 -0.464 0.000 2.714 702 N HA -0.307 4.432 4.740 -0.000 0.000 0.252 702 N C 0.176 175.599 175.510 -0.146 0.000 1.014 702 N CA 1.258 54.122 53.050 -0.310 0.000 0.735 702 N CB -0.538 37.782 38.487 -0.277 0.000 0.924 702 N HN 0.728 nan 8.380 nan 0.000 0.540 703 K N -2.366 118.017 120.400 -0.028 0.000 3.012 703 K HA -0.255 4.064 4.320 -0.000 0.000 0.259 703 K C 0.964 177.624 176.600 0.100 0.000 0.989 703 K CA 1.870 58.210 56.287 0.089 0.000 0.728 703 K CB -2.377 30.046 32.500 -0.128 0.000 1.260 703 K HN 1.398 nan 8.250 nan 0.000 0.480 704 G N -0.316 108.523 108.800 0.065 0.000 2.212 704 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.266 704 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.266 704 G C -0.048 174.648 174.900 -0.340 0.000 0.978 704 G CA 0.656 45.729 45.100 -0.046 0.000 0.632 704 G HN 0.612 nan 8.290 nan 0.000 0.537 705 E N 0.924 120.853 120.200 -0.450 0.000 1.892 705 E HA 0.314 4.663 4.350 -0.000 0.000 0.271 705 E C 0.057 176.053 176.600 -1.006 0.000 1.146 705 E CA -0.151 55.643 56.400 -1.010 0.000 1.096 705 E CB -0.072 29.335 29.700 -0.488 0.000 1.155 705 E HN 0.487 nan 8.360 nan 0.000 0.458 706 N N 1.746 119.891 118.700 -0.925 0.000 2.572 706 N HA 0.043 4.783 4.740 -0.000 0.000 0.287 706 N C 0.514 176.077 175.510 0.089 0.000 1.136 706 N CA -0.575 52.377 53.050 -0.164 0.000 0.900 706 N CB 0.790 39.331 38.487 0.091 0.000 1.484 706 N HN 0.282 nan 8.380 nan 0.000 0.526 707 C N 2.399 121.896 119.300 0.328 0.000 2.422 707 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 707 C C 2.114 177.287 174.990 0.305 0.000 1.305 707 C CA 0.033 59.290 59.018 0.398 0.000 1.757 707 C CB -1.706 26.227 27.740 0.320 0.000 1.962 707 C HN 0.816 nan 8.230 nan 0.000 0.499 708 I N 0.143 120.909 120.570 0.327 0.000 3.812 708 I HA 0.431 4.601 4.170 -0.000 0.000 0.320 708 I C 1.180 177.532 176.117 0.391 0.000 1.276 708 I CA -0.241 61.271 61.300 0.354 0.000 1.164 708 I CB -0.663 37.592 38.000 0.426 0.000 1.009 708 I HN 0.095 nan 8.210 nan 0.000 0.431 709 A N 2.065 125.049 122.820 0.273 0.000 2.587 709 A HA 0.456 4.776 4.320 -0.000 0.000 0.233 709 A C 0.899 178.569 177.584 0.142 0.000 1.049 709 A CA 0.361 52.510 52.037 0.187 0.000 0.754 709 A CB -0.101 18.928 19.000 0.048 0.000 0.977 709 A HN 0.652 nan 8.150 nan 0.000 0.509 710 A N 2.296 125.082 122.820 -0.058 0.000 2.484 710 A HA 0.459 4.779 4.320 -0.000 0.000 0.268 710 A C 1.351 178.887 177.584 -0.080 0.000 1.114 710 A CA 0.258 52.225 52.037 -0.116 0.000 0.780 710 A CB -0.307 18.449 19.000 -0.407 0.000 1.061 710 A HN 1.623 nan 8.150 nan 0.000 0.505 711 G N 2.348 111.139 108.800 -0.015 0.000 2.838 711 G HA2 0.249 4.208 3.960 -0.000 0.000 0.210 711 G HA3 0.249 4.208 3.960 -0.000 0.000 0.210 711 G C 0.676 175.552 174.900 -0.040 0.000 1.153 711 G CA -0.097 44.993 45.100 -0.017 0.000 0.778 711 G HN 0.694 nan 8.290 nan 0.000 0.539 712 R N -0.766 119.688 120.500 -0.076 0.000 2.584 712 R HA 0.479 4.819 4.340 -0.000 0.000 0.276 712 R C -1.988 174.168 176.300 -0.240 0.000 1.046 712 R CA -0.767 55.205 56.100 -0.213 0.000 0.906 712 R CB 1.958 32.057 30.300 -0.336 0.000 1.215 712 R HN -0.024 nan 8.270 nan 0.000 0.449 713 L N 3.219 124.266 121.223 -0.295 0.000 2.313 713 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 713 L C -0.996 175.681 176.870 -0.321 0.000 1.013 713 L CA -0.098 54.604 54.840 -0.230 0.000 0.816 713 L CB 0.999 42.972 42.059 -0.144 0.000 1.236 713 L HN 0.457 nan 8.230 nan 0.000 0.419 714 F N 3.233 123.143 119.950 -0.067 0.000 2.388 714 F HA 0.604 5.130 4.527 -0.000 0.000 0.358 714 F C -0.038 175.836 175.800 0.123 0.000 1.122 714 F CA -0.820 57.214 58.000 0.057 0.000 1.056 714 F CB 1.512 40.489 39.000 -0.039 0.000 1.155 714 F HN 0.026 nan 8.300 nan 0.000 0.461 715 V N 2.752 122.807 119.914 0.236 0.000 2.487 715 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 715 V C -0.053 175.850 176.094 -0.319 0.000 1.028 715 V CA -1.206 61.063 62.300 -0.051 0.000 0.860 715 V CB 1.666 33.341 31.823 -0.246 0.000 0.991 715 V HN 0.683 nan 8.190 nan 0.000 0.427 716 E N 2.042 121.829 120.200 -0.689 0.000 2.414 716 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 716 E C 1.090 177.415 176.600 -0.459 0.000 1.000 716 E CA 0.076 55.788 56.400 -1.147 0.000 0.914 716 E CB 0.869 30.145 29.700 -0.707 0.000 0.948 716 E HN 0.777 nan 8.360 nan 0.000 0.444 717 E N 2.534 122.490 120.200 -0.407 0.000 2.086 717 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 717 E C 1.621 178.188 176.600 -0.055 0.000 1.027 717 E CA 2.552 58.852 56.400 -0.167 0.000 0.830 717 E CB -0.288 29.334 29.700 -0.130 0.000 0.751 717 E HN 0.510 nan 8.360 nan 0.000 0.456 718 S N -0.272 115.394 115.700 -0.056 0.000 2.474 718 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 718 S C 1.947 176.568 174.600 0.035 0.000 0.997 718 S CA 0.985 59.185 58.200 0.001 0.000 0.949 718 S CB -0.713 62.490 63.200 0.006 0.000 0.766 718 S HN 0.579 nan 8.310 nan 0.000 0.517 719 I N -2.821 117.770 120.570 0.036 0.000 4.082 719 I HA 0.325 4.495 4.170 -0.000 0.000 0.337 719 I C 2.160 178.354 176.117 0.127 0.000 1.352 719 I CA -0.272 61.076 61.300 0.081 0.000 1.097 719 I CB -0.488 37.563 38.000 0.084 0.000 1.048 719 I HN 0.137 nan 8.210 nan 0.000 0.393 720 H N 3.057 122.137 119.070 0.016 0.000 2.289 720 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 720 H C 1.402 176.809 175.328 0.133 0.000 1.091 720 H CA 2.644 58.724 56.048 0.053 0.000 1.274 720 H CB 0.051 29.810 29.762 -0.005 0.000 1.364 720 H HN 0.365 nan 8.280 nan 0.000 0.490 721 N N 0.776 119.626 118.700 0.249 0.000 2.120 721 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 721 N C 2.186 177.742 175.510 0.077 0.000 1.024 721 N CA 1.134 54.288 53.050 0.174 0.000 0.852 721 N CB -0.603 37.983 38.487 0.165 0.000 1.003 721 N HN 0.558 nan 8.380 nan 0.000 0.424 722 Q N -0.504 119.350 119.800 0.090 0.000 2.084 722 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 722 Q C 1.917 177.959 176.000 0.070 0.000 0.978 722 Q CA 1.050 56.895 55.803 0.069 0.000 0.844 722 Q CB -0.193 28.592 28.738 0.079 0.000 0.898 722 Q HN 0.369 nan 8.270 nan 0.000 0.426 723 F N 0.138 120.063 119.950 -0.041 0.000 2.069 723 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 723 F C 1.926 177.682 175.800 -0.074 0.000 1.113 723 F CA 1.649 59.620 58.000 -0.048 0.000 1.214 723 F CB -0.303 38.659 39.000 -0.064 0.000 0.978 723 F HN -0.091 nan 8.300 nan 0.000 0.474 724 V N 0.523 120.406 119.914 -0.052 0.000 2.287 724 V HA -0.362 3.757 4.120 -0.000 0.000 0.248 724 V C 2.297 178.309 176.094 -0.137 0.000 1.053 724 V CA 2.341 64.564 62.300 -0.129 0.000 1.027 724 V CB -0.998 30.767 31.823 -0.097 0.000 0.646 724 V HN 0.427 nan 8.190 nan 0.000 0.447 725 Q N -0.135 119.615 119.800 -0.082 0.000 2.045 725 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 725 Q C 2.376 178.313 176.000 -0.104 0.000 0.991 725 Q CA 1.989 57.752 55.803 -0.067 0.000 0.851 725 Q CB -0.272 28.448 28.738 -0.029 0.000 0.911 725 Q HN 0.596 nan 8.270 nan 0.000 0.418 726 K N -0.148 120.170 120.400 -0.137 0.000 2.097 726 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 726 K C 2.091 178.565 176.600 -0.211 0.000 1.049 726 K CA 1.174 57.367 56.287 -0.156 0.000 0.933 726 K CB -0.093 32.317 32.500 -0.150 0.000 0.717 726 K HN 0.019 nan 8.250 nan 0.000 0.442 727 V N 0.902 120.616 119.914 -0.333 0.000 2.295 727 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 727 V C 2.216 178.223 176.094 -0.145 0.000 1.049 727 V CA 1.554 63.683 62.300 -0.285 0.000 1.024 727 V CB -0.251 31.336 31.823 -0.393 0.000 0.648 727 V HN 0.094 nan 8.190 nan 0.000 0.447 728 V N -0.133 119.705 119.914 -0.127 0.000 2.332 728 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 728 V C 2.383 178.418 176.094 -0.099 0.000 1.055 728 V CA 2.205 64.446 62.300 -0.098 0.000 1.038 728 V CB -0.738 31.038 31.823 -0.078 0.000 0.651 728 V HN 0.643 nan 8.190 nan 0.000 0.450 729 E N -0.338 119.805 120.200 -0.094 0.000 2.058 729 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 729 E C 2.320 178.868 176.600 -0.086 0.000 0.997 729 E CA 1.369 57.720 56.400 -0.081 0.000 0.801 729 E CB -0.144 29.514 29.700 -0.069 0.000 0.746 729 E HN 0.576 nan 8.360 nan 0.000 0.450 730 E N 0.425 120.569 120.200 -0.092 0.000 2.107 730 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 730 E C 2.357 178.885 176.600 -0.121 0.000 0.982 730 E CA 0.514 56.863 56.400 -0.085 0.000 0.809 730 E CB -0.267 29.394 29.700 -0.066 0.000 0.756 730 E HN 0.116 nan 8.360 nan 0.000 0.459 731 V N 1.771 121.592 119.914 -0.155 0.000 2.287 731 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 731 V C 2.096 178.060 176.094 -0.218 0.000 1.053 731 V CA 1.923 64.068 62.300 -0.257 0.000 1.027 731 V CB -0.481 31.186 31.823 -0.260 0.000 0.646 731 V HN 0.269 nan 8.190 nan 0.000 0.447 732 E N -0.330 119.777 120.200 -0.155 0.000 2.265 732 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 732 E C 2.047 178.581 176.600 -0.110 0.000 0.996 732 E CA 0.864 57.187 56.400 -0.128 0.000 0.832 732 E CB -0.094 29.546 29.700 -0.100 0.000 0.756 732 E HN 0.592 nan 8.360 nan 0.000 0.491 733 K N -0.039 120.299 120.400 -0.103 0.000 2.418 733 K HA 0.093 4.413 4.320 -0.000 0.000 0.195 733 K C 0.416 176.968 176.600 -0.080 0.000 1.035 733 K CA 0.090 56.330 56.287 -0.079 0.000 1.003 733 K CB 0.170 32.634 32.500 -0.061 0.000 0.793 733 K HN 0.098 nan 8.250 nan 0.000 0.494 734 M N 1.829 121.359 119.600 -0.115 0.000 2.238 734 M HA 0.022 4.502 4.480 -0.000 0.000 0.350 734 M C 0.010 176.269 176.300 -0.070 0.000 1.321 734 M CA 0.234 55.471 55.300 -0.104 0.000 1.097 734 M CB 0.459 32.943 32.600 -0.194 0.000 1.713 734 M HN -0.199 nan 8.290 nan 0.000 0.455 735 K N 4.760 125.146 120.400 -0.024 0.000 2.267 735 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 735 K C -1.090 175.534 176.600 0.039 0.000 1.078 735 K CA -0.209 56.072 56.287 -0.010 0.000 0.903 735 K CB 0.425 32.919 32.500 -0.011 0.000 1.111 735 K HN 0.606 nan 8.250 nan 0.000 0.475 736 I N 4.181 124.770 120.570 0.031 0.000 2.416 736 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 736 I C 0.782 176.887 176.117 -0.021 0.000 1.051 736 I CA -0.002 61.357 61.300 0.098 0.000 1.375 736 I CB 1.187 39.235 38.000 0.080 0.000 1.407 736 I HN 0.865 nan 8.210 nan 0.000 0.516 737 G N 5.047 113.885 108.800 0.065 0.000 2.428 737 G HA2 0.036 3.996 3.960 -0.000 0.000 0.304 737 G HA3 0.036 3.996 3.960 -0.000 0.000 0.304 737 G C -1.402 173.622 174.900 0.206 0.000 1.303 737 G CA -0.780 44.305 45.100 -0.025 0.000 0.825 737 G HN 0.494 nan 8.290 nan 0.000 0.484 738 N N 1.446 120.219 118.700 0.122 0.000 2.411 738 N HA 0.111 4.851 4.740 -0.000 0.000 0.261 738 N C -0.893 174.679 175.510 0.104 0.000 1.248 738 N CA -1.090 52.053 53.050 0.155 0.000 0.885 738 N CB 1.665 40.189 38.487 0.061 0.000 1.062 738 N HN 0.098 nan 8.380 nan 0.000 0.471 739 P HA -0.130 nan 4.420 nan 0.000 0.221 739 P C 1.252 178.592 177.300 0.066 0.000 1.145 739 P CA 1.108 64.238 63.100 0.050 0.000 0.795 739 P CB 0.292 31.995 31.700 0.005 0.000 0.775 740 L N -1.180 120.065 121.223 0.036 0.000 2.492 740 L HA 0.055 4.394 4.340 -0.000 0.000 0.223 740 L C 1.149 178.007 176.870 -0.019 0.000 1.132 740 L CA 0.434 55.267 54.840 -0.011 0.000 0.850 740 L CB -0.528 41.491 42.059 -0.066 0.000 0.966 740 L HN -0.093 nan 8.230 nan 0.000 0.454 741 E N 0.638 120.843 120.200 0.010 0.000 2.289 741 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 741 E C 0.706 177.323 176.600 0.028 0.000 1.032 741 E CA -0.222 56.181 56.400 0.005 0.000 0.854 741 E CB 1.186 30.887 29.700 0.002 0.000 1.046 741 E HN 0.003 nan 8.360 nan 0.000 0.409 742 R N 1.867 122.381 120.500 0.024 0.000 2.148 742 R HA -0.113 4.226 4.340 -0.000 0.000 0.227 742 R C 1.011 177.334 176.300 0.037 0.000 1.103 742 R CA 0.981 57.109 56.100 0.046 0.000 0.983 742 R CB -0.231 30.092 30.300 0.039 0.000 0.874 742 R HN 0.537 nan 8.270 nan 0.000 0.451 743 D N -0.871 119.542 120.400 0.021 0.000 2.355 743 D HA -0.038 4.602 4.640 -0.000 0.000 0.218 743 D C -0.075 176.237 176.300 0.020 0.000 1.004 743 D CA 0.107 54.116 54.000 0.016 0.000 0.880 743 D CB -0.444 40.358 40.800 0.002 0.000 0.911 743 D HN -0.193 nan 8.370 nan 0.000 0.528 744 T N 1.614 116.186 114.554 0.030 0.000 2.888 744 T HA 0.086 4.436 4.350 -0.000 0.000 0.301 744 T C 1.170 175.898 174.700 0.046 0.000 1.001 744 T CA -0.152 61.974 62.100 0.043 0.000 1.147 744 T CB 0.408 69.311 68.868 0.058 0.000 0.931 744 T HN 0.400 nan 8.240 nan 0.000 0.541 745 N N 1.881 120.615 118.700 0.058 0.000 2.159 745 N HA -0.001 4.738 4.740 -0.000 0.000 0.217 745 N C -0.236 175.340 175.510 0.109 0.000 1.223 745 N CA -0.351 52.735 53.050 0.060 0.000 0.896 745 N CB 0.546 39.061 38.487 0.047 0.000 1.064 745 N HN 0.582 nan 8.380 nan 0.000 0.518 746 H N 0.601 119.685 119.070 0.023 0.000 2.906 746 H HA 0.523 5.078 4.556 -0.000 0.000 0.324 746 H C -0.095 175.309 175.328 0.126 0.000 0.973 746 H CA -0.379 55.697 56.048 0.047 0.000 1.321 746 H CB 1.281 31.057 29.762 0.023 0.000 1.535 746 H HN 0.202 nan 8.280 nan 0.000 0.518 747 G N 4.032 112.667 108.800 -0.275 0.000 2.543 747 G HA2 0.369 4.329 3.960 -0.000 0.000 0.290 747 G HA3 0.369 4.329 3.960 -0.000 0.000 0.290 747 G C -2.502 172.114 174.900 -0.472 0.000 1.310 747 G CA -1.668 43.314 45.100 -0.196 0.000 1.025 747 G HN 0.528 nan 8.290 nan 0.000 0.502 748 P HA 0.157 nan 4.420 nan 0.000 0.276 748 P C -0.646 176.385 177.300 -0.449 0.000 1.252 748 P CA -0.425 62.002 63.100 -1.122 0.000 0.802 748 P CB 0.866 31.671 31.700 -1.492 0.000 1.035 749 Q N 1.086 120.741 119.800 -0.241 0.000 2.454 749 Q HA 0.028 4.367 4.340 -0.000 0.000 0.247 749 Q C 1.356 177.316 176.000 -0.066 0.000 1.028 749 Q CA -0.008 55.750 55.803 -0.076 0.000 0.910 749 Q CB -0.029 28.700 28.738 -0.016 0.000 1.276 749 Q HN 0.526 nan 8.270 nan 0.000 0.489 750 N N 0.823 119.489 118.700 -0.056 0.000 2.104 750 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 750 N C -0.007 175.488 175.510 -0.025 0.000 1.024 750 N CA 1.237 54.264 53.050 -0.039 0.000 0.853 750 N CB 0.388 38.860 38.487 -0.025 0.000 1.008 750 N HN 0.711 nan 8.380 nan 0.000 0.424 751 H N -2.794 116.094 119.070 -0.303 0.000 3.014 751 H HA 0.168 4.723 4.556 -0.000 0.000 0.337 751 H C 0.365 175.325 175.328 -0.613 0.000 1.320 751 H CA -0.578 55.220 56.048 -0.417 0.000 1.128 751 H CB 0.982 30.478 29.762 -0.444 0.000 1.862 751 H HN -0.087 nan 8.280 nan 0.000 0.536 752 E N 1.086 120.695 120.200 -0.985 0.000 2.058 752 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 752 E C 2.006 178.314 176.600 -0.485 0.000 0.997 752 E CA 1.763 57.525 56.400 -1.063 0.000 0.801 752 E CB -0.162 28.914 29.700 -1.040 0.000 0.746 752 E HN 0.634 nan 8.360 nan 0.000 0.450 753 A N 0.147 122.787 122.820 -0.301 0.000 1.978 753 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 753 A C 1.962 179.411 177.584 -0.226 0.000 1.170 753 A CA 1.963 53.902 52.037 -0.163 0.000 0.636 753 A CB -0.845 18.150 19.000 -0.008 0.000 0.810 753 A HN 0.464 nan 8.150 nan 0.000 0.448 754 H N -0.441 118.234 119.070 -0.658 0.000 2.326 754 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 754 H C 1.868 176.988 175.328 -0.346 0.000 1.081 754 H CA 1.415 57.126 56.048 -0.562 0.000 1.334 754 H CB -0.243 28.961 29.762 -0.930 0.000 1.385 754 H HN 0.252 nan 8.280 nan 0.000 0.504 755 L N 0.944 121.906 121.223 -0.435 0.000 2.021 755 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 755 L C 2.098 178.841 176.870 -0.213 0.000 1.074 755 L CA 2.023 56.688 54.840 -0.292 0.000 0.760 755 L CB -0.672 41.343 42.059 -0.073 0.000 0.889 755 L HN 0.384 nan 8.230 nan 0.000 0.433 756 R N -0.387 120.018 120.500 -0.157 0.000 2.091 756 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 756 R C 2.340 178.601 176.300 -0.065 0.000 1.136 756 R CA 1.484 57.543 56.100 -0.069 0.000 0.959 756 R CB -0.374 29.895 30.300 -0.052 0.000 0.856 756 R HN 0.359 nan 8.270 nan 0.000 0.437 757 K N 1.550 121.883 120.400 -0.111 0.000 2.032 757 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 757 K C 2.034 178.585 176.600 -0.082 0.000 1.048 757 K CA 1.453 57.709 56.287 -0.051 0.000 0.927 757 K CB -0.199 32.296 32.500 -0.008 0.000 0.712 757 K HN 0.189 nan 8.250 nan 0.000 0.441 758 L N 0.798 121.815 121.223 -0.344 0.000 2.046 758 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 758 L C 2.588 179.364 176.870 -0.157 0.000 1.077 758 L CA 0.832 55.370 54.840 -0.504 0.000 0.747 758 L CB -0.485 40.830 42.059 -1.239 0.000 0.896 758 L HN -0.047 nan 8.230 nan 0.000 0.432 759 V N -0.016 119.901 119.914 0.006 0.000 2.295 759 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 759 V C 2.387 178.607 176.094 0.210 0.000 1.049 759 V CA 1.945 64.406 62.300 0.269 0.000 1.024 759 V CB -0.496 31.459 31.823 0.221 0.000 0.648 759 V HN 0.456 nan 8.190 nan 0.000 0.447 760 E N -1.098 119.182 120.200 0.134 0.000 2.077 760 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 760 E C 2.095 178.778 176.600 0.139 0.000 0.989 760 E CA 1.673 58.138 56.400 0.108 0.000 0.800 760 E CB -0.299 29.442 29.700 0.068 0.000 0.746 760 E HN 0.724 nan 8.360 nan 0.000 0.452 761 Y N 0.771 121.119 120.300 0.080 0.000 2.081 761 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 761 Y C 2.290 178.300 175.900 0.184 0.000 1.163 761 Y CA 1.688 59.877 58.100 0.148 0.000 1.135 761 Y CB -0.305 38.237 38.460 0.136 0.000 0.970 761 Y HN 0.090 nan 8.280 nan 0.000 0.498 762 C N 0.070 119.655 119.300 0.474 0.000 2.450 762 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 762 C C 2.550 177.755 174.990 0.358 0.000 1.335 762 C CA 0.890 60.238 59.018 0.551 0.000 1.749 762 C CB -1.119 27.009 27.740 0.648 0.000 1.963 762 C HN 0.616 nan 8.230 nan 0.000 0.501 763 Q N 0.550 120.483 119.800 0.221 0.000 2.096 763 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 763 Q C 2.400 178.432 176.000 0.053 0.000 0.982 763 Q CA 1.676 57.554 55.803 0.126 0.000 0.850 763 Q CB -0.255 28.531 28.738 0.081 0.000 0.901 763 Q HN 0.648 nan 8.270 nan 0.000 0.422 764 R N 0.122 120.603 120.500 -0.031 0.000 2.092 764 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 764 R C 2.271 178.485 176.300 -0.144 0.000 1.119 764 R CA 1.392 57.400 56.100 -0.152 0.000 0.970 764 R CB -0.479 29.601 30.300 -0.367 0.000 0.864 764 R HN 0.311 nan 8.270 nan 0.000 0.440 765 G N -0.017 108.680 108.800 -0.172 0.000 2.440 765 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 765 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 765 G C 1.357 176.211 174.900 -0.076 0.000 1.154 765 G CA 1.026 45.915 45.100 -0.351 0.000 0.767 765 G HN 0.232 nan 8.290 nan 0.000 0.552 766 V N 0.849 120.865 119.914 0.170 0.000 2.307 766 V HA -0.132 3.987 4.120 -0.000 0.000 0.245 766 V C 2.662 178.809 176.094 0.087 0.000 1.045 766 V CA 2.221 64.643 62.300 0.203 0.000 1.024 766 V CB -0.424 31.525 31.823 0.209 0.000 0.651 766 V HN 0.465 nan 8.190 nan 0.000 0.449 767 K N 0.840 121.266 120.400 0.043 0.000 2.074 767 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 767 K C 2.002 178.608 176.600 0.011 0.000 1.048 767 K CA 2.236 58.533 56.287 0.015 0.000 0.926 767 K CB -0.186 32.305 32.500 -0.015 0.000 0.713 767 K HN 0.773 nan 8.250 nan 0.000 0.444 768 E N -1.248 118.947 120.200 -0.010 0.000 2.489 768 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 768 E C 0.749 177.365 176.600 0.026 0.000 1.057 768 E CA 0.588 56.991 56.400 0.004 0.000 0.866 768 E CB 0.397 30.085 29.700 -0.020 0.000 0.916 768 E HN 0.483 nan 8.360 nan 0.000 0.500 769 G N 0.561 109.380 108.800 0.033 0.000 2.168 769 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.197 769 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.197 769 G C 0.328 175.267 174.900 0.065 0.000 0.997 769 G CA -0.186 44.948 45.100 0.057 0.000 0.658 769 G HN 0.625 nan 8.290 nan 0.000 0.513 770 A N 0.198 123.049 122.820 0.050 0.000 2.386 770 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 770 A C 0.755 178.497 177.584 0.264 0.000 1.082 770 A CA 1.018 53.121 52.037 0.110 0.000 0.789 770 A CB 0.345 19.317 19.000 -0.047 0.000 1.025 770 A HN 0.754 nan 8.150 nan 0.000 0.490 771 T N 2.609 117.323 114.554 0.266 0.000 2.723 771 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 771 T C -0.070 174.765 174.700 0.225 0.000 0.925 771 T CA 0.068 62.296 62.100 0.213 0.000 1.030 771 T CB -0.055 68.899 68.868 0.143 0.000 0.905 771 T HN 0.476 nan 8.240 nan 0.000 0.502 772 L N 6.773 128.052 121.223 0.093 0.000 2.363 772 L HA 0.253 4.592 4.340 -0.000 0.000 0.286 772 L C 1.030 177.808 176.870 -0.154 0.000 1.106 772 L CA 0.360 55.056 54.840 -0.240 0.000 0.859 772 L CB 0.122 42.025 42.059 -0.259 0.000 1.223 772 L HN 0.486 nan 8.230 nan 0.000 0.446 773 V N 3.688 123.511 119.914 -0.151 0.000 2.407 773 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 773 V C 0.827 176.855 176.094 -0.109 0.000 1.041 773 V CA 1.232 63.484 62.300 -0.081 0.000 1.040 773 V CB -0.304 31.499 31.823 -0.033 0.000 0.671 773 V HN 0.974 nan 8.190 nan 0.000 0.455 774 C N -2.900 116.305 119.300 -0.158 0.000 3.285 774 C HA 0.813 5.273 4.460 -0.000 0.000 0.325 774 C C 0.585 175.457 174.990 -0.196 0.000 1.304 774 C CA -0.499 58.427 59.018 -0.154 0.000 1.319 774 C CB 0.976 28.641 27.740 -0.126 0.000 1.640 774 C HN 1.216 nan 8.230 nan 0.000 0.477 775 G N 0.808 109.489 108.800 -0.197 0.000 2.552 775 G HA2 0.363 4.323 3.960 -0.000 0.000 0.265 775 G HA3 0.363 4.323 3.960 -0.000 0.000 0.265 775 G C 1.159 175.902 174.900 -0.262 0.000 1.234 775 G CA 1.976 46.926 45.100 -0.249 0.000 0.944 775 G HN 3.284 nan 8.290 nan 0.000 0.568 776 G N -1.389 107.222 108.800 -0.315 0.000 2.176 776 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.232 776 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.232 776 G C 0.155 174.944 174.900 -0.186 0.000 0.986 776 G CA 1.258 46.300 45.100 -0.097 0.000 0.643 776 G HN 2.403 nan 8.290 nan 0.000 0.522 777 N N -0.173 118.154 118.700 -0.623 0.000 2.321 777 N HA 0.459 5.199 4.740 -0.000 0.000 0.290 777 N C -0.385 174.826 175.510 -0.499 0.000 1.212 777 N CA -0.719 52.120 53.050 -0.352 0.000 0.767 777 N CB 1.317 39.701 38.487 -0.171 0.000 1.494 777 N HN 0.337 nan 8.380 nan 0.000 0.479 778 Q N 0.981 120.767 119.800 -0.023 0.000 2.300 778 Q HA 0.123 4.463 4.340 -0.000 0.000 0.280 778 Q C -0.579 175.428 176.000 0.011 0.000 1.033 778 Q CA -0.411 55.457 55.803 0.109 0.000 0.903 778 Q CB 0.622 29.482 28.738 0.203 0.000 1.195 778 Q HN 0.442 nan 8.270 nan 0.000 0.386 779 V N 7.224 127.166 119.914 0.047 0.000 2.529 779 V HA 0.088 4.207 4.120 -0.000 0.000 0.292 779 V C -1.986 174.113 176.094 0.008 0.000 1.028 779 V CA -1.148 61.155 62.300 0.005 0.000 1.074 779 V CB 0.556 32.393 31.823 0.024 0.000 0.958 779 V HN 0.844 nan 8.190 nan 0.000 0.481 780 P HA 0.293 nan 4.420 nan 0.000 0.266 780 P C -0.408 176.854 177.300 -0.063 0.000 1.419 780 P CA 0.037 63.118 63.100 -0.032 0.000 1.112 780 P CB -0.027 31.649 31.700 -0.040 0.000 1.438 781 R N 2.039 122.507 120.500 -0.052 0.000 2.765 781 R HA 0.596 4.936 4.340 -0.000 0.000 0.277 781 R C -3.237 173.036 176.300 -0.044 0.000 1.028 781 R CA -1.847 54.197 56.100 -0.093 0.000 0.860 781 R CB -0.661 29.507 30.300 -0.220 0.000 1.270 781 R HN -0.080 nan 8.270 nan 0.000 0.484 782 P HA 0.358 nan 4.420 nan 0.000 0.271 782 P C 0.195 177.467 177.300 -0.047 0.000 1.233 782 P CA 1.191 64.255 63.100 -0.061 0.000 0.789 782 P CB 0.548 32.209 31.700 -0.066 0.000 0.951 783 G N 0.179 108.801 108.800 -0.296 0.000 2.632 783 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.224 783 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.224 783 G C -0.829 173.656 174.900 -0.691 0.000 1.341 783 G CA -0.555 44.127 45.100 -0.696 0.000 0.880 783 G HN 0.345 nan 8.290 nan 0.000 0.566 784 F N 0.243 120.206 119.950 0.022 0.000 2.597 784 F HA 0.576 5.103 4.527 -0.000 0.000 0.336 784 F C 0.232 175.999 175.800 -0.056 0.000 1.432 784 F CA -1.018 56.978 58.000 -0.007 0.000 1.120 784 F CB 0.138 39.093 39.000 -0.075 0.000 1.253 784 F HN 0.304 nan 8.300 nan 0.000 0.546 785 F N 0.906 120.934 119.950 0.130 0.000 2.384 785 F HA 0.464 4.991 4.527 -0.000 0.000 0.338 785 F C -0.192 175.755 175.800 0.246 0.000 1.103 785 F CA -0.688 57.396 58.000 0.140 0.000 1.157 785 F CB 0.993 40.031 39.000 0.062 0.000 1.167 785 F HN 0.070 nan 8.300 nan 0.000 0.529 786 F N 2.268 122.396 119.950 0.297 0.000 2.547 786 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 786 F C -0.428 175.512 175.800 0.235 0.000 1.121 786 F CA -1.008 57.122 58.000 0.216 0.000 0.911 786 F CB 1.371 40.457 39.000 0.143 0.000 1.179 786 F HN 0.349 nan 8.300 nan 0.000 0.443 787 Q N 7.182 126.727 119.800 -0.425 0.000 2.297 787 Q HA 0.310 4.650 4.340 -0.000 0.000 0.267 787 Q C -2.460 173.373 176.000 -0.278 0.000 1.006 787 Q CA -1.726 53.880 55.803 -0.327 0.000 0.896 787 Q CB 0.879 29.388 28.738 -0.382 0.000 1.186 787 Q HN 0.234 nan 8.270 nan 0.000 0.392 788 P HA -0.044 nan 4.420 nan 0.000 0.260 788 P C -1.161 176.079 177.300 -0.100 0.000 1.172 788 P CA 0.486 63.420 63.100 -0.276 0.000 0.760 788 P CB 0.634 31.869 31.700 -0.775 0.000 0.773 789 T N 2.739 117.409 114.554 0.193 0.000 2.841 789 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 789 T C -0.483 174.329 174.700 0.187 0.000 1.000 789 T CA -0.462 61.706 62.100 0.113 0.000 0.977 789 T CB 1.129 70.117 68.868 0.201 0.000 0.979 789 T HN -0.045 nan 8.240 nan 0.000 0.446 790 V N 3.643 123.567 119.914 0.018 0.000 2.444 790 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 790 V C -1.085 174.968 176.094 -0.069 0.000 1.022 790 V CA -0.848 61.489 62.300 0.061 0.000 0.850 790 V CB 1.163 33.027 31.823 0.068 0.000 0.992 790 V HN 0.780 nan 8.190 nan 0.000 0.426 791 F N 2.914 122.930 119.950 0.110 0.000 2.443 791 F HA 0.745 5.272 4.527 -0.000 0.000 0.335 791 F C 0.796 176.648 175.800 0.086 0.000 1.104 791 F CA -0.216 57.841 58.000 0.094 0.000 1.013 791 F CB 2.340 41.399 39.000 0.097 0.000 1.136 791 F HN 0.625 nan 8.300 nan 0.000 0.470 792 T N -2.203 112.536 114.554 0.309 0.000 2.773 792 T HA 0.363 4.712 4.350 -0.000 0.000 0.278 792 T C -0.653 174.166 174.700 0.198 0.000 1.011 792 T CA -0.884 61.364 62.100 0.246 0.000 1.014 792 T CB 1.469 70.487 68.868 0.250 0.000 1.293 792 T HN 0.547 nan 8.240 nan 0.000 0.554 793 D N -0.418 120.071 120.400 0.148 0.000 2.751 793 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 793 D C -0.264 176.062 176.300 0.043 0.000 1.149 793 D CA 0.374 54.419 54.000 0.076 0.000 0.682 793 D CB -1.793 39.053 40.800 0.077 0.000 1.068 793 D HN 0.492 nan 8.370 nan 0.000 0.429 794 V N 0.859 120.787 119.914 0.024 0.000 2.488 794 V HA 0.079 4.199 4.120 -0.000 0.000 0.277 794 V C 0.953 177.002 176.094 -0.075 0.000 1.046 794 V CA 0.027 62.294 62.300 -0.055 0.000 0.986 794 V CB 1.572 33.347 31.823 -0.080 0.000 0.989 794 V HN 0.003 nan 8.190 nan 0.000 0.475 795 E N 2.982 123.095 120.200 -0.145 0.000 2.222 795 E HA 0.267 4.617 4.350 -0.000 0.000 0.272 795 E C 0.118 176.596 176.600 -0.204 0.000 0.982 795 E CA -0.676 55.638 56.400 -0.143 0.000 0.842 795 E CB 1.536 31.143 29.700 -0.155 0.000 1.144 795 E HN 0.559 nan 8.360 nan 0.000 0.397 796 D N 0.544 120.922 120.400 -0.037 0.000 2.182 796 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 796 D C 1.604 177.902 176.300 -0.005 0.000 0.986 796 D CA 1.518 55.531 54.000 0.023 0.000 0.847 796 D CB -0.261 40.605 40.800 0.110 0.000 0.942 796 D HN 0.597 nan 8.370 nan 0.000 0.467 797 H N -1.256 117.834 119.070 0.034 0.000 2.547 797 H HA 0.173 4.729 4.556 -0.000 0.000 0.272 797 H C 0.804 176.147 175.328 0.024 0.000 0.989 797 H CA -0.034 56.030 56.048 0.027 0.000 1.214 797 H CB -0.356 29.421 29.762 0.025 0.000 1.389 797 H HN 0.020 nan 8.280 nan 0.000 0.577 798 M N 0.604 119.976 119.600 -0.379 0.000 2.243 798 M HA 0.009 4.489 4.480 -0.000 0.000 0.341 798 M C 0.886 177.148 176.300 -0.063 0.000 1.130 798 M CA -0.294 54.874 55.300 -0.220 0.000 1.162 798 M CB 0.576 32.992 32.600 -0.307 0.000 1.497 798 M HN 0.263 nan 8.290 nan 0.000 0.456 799 Y N 3.291 123.508 120.300 -0.139 0.000 2.151 799 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 799 Y C 1.777 177.570 175.900 -0.179 0.000 1.166 799 Y CA 2.488 60.506 58.100 -0.137 0.000 1.163 799 Y CB -0.139 38.218 38.460 -0.171 0.000 0.974 799 Y HN 0.718 nan 8.280 nan 0.000 0.511 800 I N -1.615 118.834 120.570 -0.202 0.000 3.111 800 I HA 0.110 4.279 4.170 -0.000 0.000 0.272 800 I C 2.046 178.088 176.117 -0.126 0.000 1.268 800 I CA 1.230 62.365 61.300 -0.275 0.000 1.467 800 I CB -0.553 37.205 38.000 -0.404 0.000 1.087 800 I HN 0.168 nan 8.210 nan 0.000 0.467 801 A N 1.289 124.027 122.820 -0.137 0.000 2.169 801 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 801 A C 2.199 179.766 177.584 -0.030 0.000 1.153 801 A CA 0.788 52.774 52.037 -0.085 0.000 0.756 801 A CB -0.217 18.726 19.000 -0.095 0.000 0.813 801 A HN 0.513 nan 8.150 nan 0.000 0.471 802 K N -0.938 119.421 120.400 -0.068 0.000 2.367 802 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 802 K C 0.375 176.985 176.600 0.017 0.000 1.132 802 K CA 0.166 56.442 56.287 -0.018 0.000 0.941 802 K CB 0.462 32.933 32.500 -0.049 0.000 1.052 802 K HN 0.365 nan 8.250 nan 0.000 0.507 803 E N 2.222 122.330 120.200 -0.154 0.000 2.231 803 E HA 0.050 4.400 4.350 -0.000 0.000 0.277 803 E C -1.169 175.474 176.600 0.072 0.000 0.999 803 E CA -0.463 55.871 56.400 -0.109 0.000 0.827 803 E CB 1.230 30.566 29.700 -0.606 0.000 1.101 803 E HN 0.025 nan 8.360 nan 0.000 0.393 804 E N 2.607 122.827 120.200 0.033 0.000 2.257 804 E HA 0.045 4.394 4.350 -0.000 0.000 0.278 804 E C 0.228 176.813 176.600 -0.025 0.000 1.049 804 E CA 0.163 56.538 56.400 -0.042 0.000 0.876 804 E CB 0.723 30.297 29.700 -0.210 0.000 1.035 804 E HN 0.675 nan 8.360 nan 0.000 0.419 805 S N 4.754 120.335 115.700 -0.199 0.000 2.377 805 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 805 S C 0.951 175.524 174.600 -0.046 0.000 1.030 805 S CA 0.470 58.323 58.200 -0.578 0.000 0.970 805 S CB -0.285 62.325 63.200 -0.982 0.000 0.830 805 S HN 0.813 nan 8.310 nan 0.000 0.473 806 F N 1.357 121.229 119.950 -0.130 0.000 3.057 806 F HA -0.045 4.482 4.527 -0.000 0.000 0.287 806 F C 0.425 176.305 175.800 0.133 0.000 0.834 806 F CA 0.504 58.502 58.000 -0.003 0.000 1.147 806 F CB -1.199 37.809 39.000 0.013 0.000 1.245 806 F HN 0.602 nan 8.300 nan 0.000 0.509 807 G N -0.577 108.221 108.800 -0.003 0.000 2.798 807 G HA2 0.666 4.626 3.960 -0.000 0.000 0.286 807 G HA3 0.666 4.626 3.960 -0.000 0.000 0.286 807 G C -2.988 171.935 174.900 0.037 0.000 1.389 807 G CA -0.768 44.319 45.100 -0.021 0.000 0.894 807 G HN -0.114 nan 8.290 nan 0.000 0.488 808 P HA 0.311 nan 4.420 nan 0.000 0.225 808 P C -0.724 176.834 177.300 0.429 0.000 1.813 808 P CA 0.070 63.412 63.100 0.404 0.000 1.013 808 P CB -0.405 31.669 31.700 0.624 0.000 1.961 809 I N 1.833 122.516 120.570 0.187 0.000 2.448 809 I HA 0.355 4.524 4.170 -0.000 0.000 0.281 809 I C 0.413 176.591 176.117 0.102 0.000 1.027 809 I CA -0.807 60.639 61.300 0.244 0.000 1.111 809 I CB 1.911 40.084 38.000 0.288 0.000 1.236 809 I HN 0.019 nan 8.210 nan 0.000 0.452 810 M N 7.458 127.107 119.600 0.083 0.000 2.146 810 M HA 0.479 4.958 4.480 -0.000 0.000 0.352 810 M C -1.157 175.236 176.300 0.155 0.000 1.343 810 M CA 0.053 55.357 55.300 0.006 0.000 1.115 810 M CB 0.550 33.136 32.600 -0.024 0.000 1.657 810 M HN 0.493 nan 8.290 nan 0.000 0.471 811 I N 7.444 128.066 120.570 0.088 0.000 2.464 811 I HA 0.339 4.509 4.170 -0.000 0.000 0.277 811 I C -0.888 175.221 176.117 -0.012 0.000 1.040 811 I CA -0.255 61.105 61.300 0.100 0.000 1.153 811 I CB 0.843 38.879 38.000 0.058 0.000 1.274 811 I HN 0.640 nan 8.210 nan 0.000 0.469 812 I N 4.689 125.292 120.570 0.054 0.000 2.336 812 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 812 I C 0.018 176.147 176.117 0.020 0.000 0.991 812 I CA -0.127 61.190 61.300 0.027 0.000 1.227 812 I CB 1.560 39.642 38.000 0.138 0.000 1.366 812 I HN 0.425 nan 8.210 nan 0.000 0.466 813 S N 5.447 121.092 115.700 -0.091 0.000 2.566 813 S HA 0.601 5.071 4.470 -0.000 0.000 0.298 813 S C -0.321 174.356 174.600 0.130 0.000 1.083 813 S CA -0.947 57.241 58.200 -0.021 0.000 0.978 813 S CB 1.887 65.004 63.200 -0.138 0.000 1.073 813 S HN 0.486 nan 8.310 nan 0.000 0.491 814 R N 0.786 121.345 120.500 0.098 0.000 2.528 814 R HA 0.632 4.971 4.340 -0.000 0.000 0.271 814 R C -0.824 175.621 176.300 0.241 0.000 1.056 814 R CA -0.446 55.693 56.100 0.065 0.000 1.117 814 R CB 0.522 30.727 30.300 -0.158 0.000 1.085 814 R HN 0.656 nan 8.270 nan 0.000 0.530 815 F N -1.295 118.690 119.950 0.059 0.000 2.599 815 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 815 F C -0.624 175.192 175.800 0.025 0.000 1.076 815 F CA -1.656 56.369 58.000 0.042 0.000 0.937 815 F CB 1.031 40.041 39.000 0.017 0.000 1.282 815 F HN 0.552 nan 8.300 nan 0.000 0.460 816 A N 1.832 124.736 122.820 0.140 0.000 2.498 816 A HA 0.243 4.563 4.320 -0.000 0.000 0.239 816 A C -0.203 177.406 177.584 0.041 0.000 1.068 816 A CA -0.420 51.645 52.037 0.047 0.000 0.766 816 A CB -0.263 18.789 19.000 0.088 0.000 1.003 816 A HN 0.752 nan 8.150 nan 0.000 0.497 817 D N 1.173 121.561 120.400 -0.020 0.000 2.533 817 D HA 0.300 4.940 4.640 -0.000 0.000 0.236 817 D C 1.389 177.759 176.300 0.115 0.000 1.137 817 D CA 2.038 56.053 54.000 0.026 0.000 0.867 817 D CB 0.504 41.313 40.800 0.015 0.000 1.170 817 D HN 1.125 nan 8.370 nan 0.000 0.474 818 G N 2.400 111.313 108.800 0.189 0.000 2.205 818 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 818 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 818 G C 0.167 175.194 174.900 0.212 0.000 0.980 818 G CA -0.005 45.200 45.100 0.177 0.000 0.632 818 G HN 0.548 nan 8.290 nan 0.000 0.533 819 D N -0.130 120.444 120.400 0.291 0.000 2.389 819 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 819 D C 1.243 177.731 176.300 0.314 0.000 1.128 819 D CA 0.425 54.583 54.000 0.263 0.000 0.884 819 D CB 1.807 42.771 40.800 0.272 0.000 1.194 819 D HN 0.106 nan 8.370 nan 0.000 0.441 820 V N 1.929 121.957 119.914 0.190 0.000 3.161 820 V HA -0.056 4.064 4.120 -0.000 0.000 0.221 820 V C 1.439 177.600 176.094 0.110 0.000 1.296 820 V CA 0.046 62.471 62.300 0.208 0.000 1.306 820 V CB -0.054 31.879 31.823 0.184 0.000 1.171 820 V HN 0.355 nan 8.190 nan 0.000 0.513 821 D N 1.345 121.814 120.400 0.116 0.000 2.178 821 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 821 D C 2.055 178.354 176.300 -0.003 0.000 0.980 821 D CA 1.612 55.663 54.000 0.085 0.000 0.842 821 D CB -0.038 40.820 40.800 0.097 0.000 0.948 821 D HN 0.433 nan 8.370 nan 0.000 0.472 822 A N 0.509 123.325 122.820 -0.007 0.000 1.872 822 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 822 A C 2.389 179.889 177.584 -0.140 0.000 1.187 822 A CA 1.076 53.092 52.037 -0.034 0.000 0.614 822 A CB -0.782 18.231 19.000 0.021 0.000 0.826 822 A HN 0.178 nan 8.150 nan 0.000 0.442 823 V N 0.048 119.808 119.914 -0.256 0.000 2.427 823 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 823 V C 2.395 178.143 176.094 -0.577 0.000 1.051 823 V CA 1.925 63.883 62.300 -0.570 0.000 1.048 823 V CB -0.466 30.682 31.823 -1.125 0.000 0.666 823 V HN 0.574 nan 8.190 nan 0.000 0.456 824 L N -0.185 120.830 121.223 -0.346 0.000 2.013 824 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 824 L C 2.706 179.448 176.870 -0.214 0.000 1.073 824 L CA 2.133 56.823 54.840 -0.250 0.000 0.753 824 L CB -0.727 41.256 42.059 -0.127 0.000 0.890 824 L HN 0.326 nan 8.230 nan 0.000 0.432 825 S N -0.507 115.097 115.700 -0.160 0.000 2.359 825 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 825 S C 2.008 176.535 174.600 -0.121 0.000 1.035 825 S CA 1.400 59.536 58.200 -0.107 0.000 1.018 825 S CB -0.256 62.905 63.200 -0.065 0.000 0.876 825 S HN 0.367 nan 8.310 nan 0.000 0.448 826 R N 1.161 121.547 120.500 -0.189 0.000 2.081 826 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 826 R C 2.578 178.776 176.300 -0.171 0.000 1.131 826 R CA 1.285 57.290 56.100 -0.158 0.000 0.960 826 R CB -0.519 29.662 30.300 -0.197 0.000 0.856 826 R HN 0.406 nan 8.270 nan 0.000 0.436 827 A N 1.406 123.962 122.820 -0.439 0.000 1.933 827 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 827 A C 1.601 179.160 177.584 -0.041 0.000 1.175 827 A CA 1.376 53.263 52.037 -0.250 0.000 0.628 827 A CB -0.258 18.510 19.000 -0.385 0.000 0.814 827 A HN 0.224 nan 8.150 nan 0.000 0.444 828 N N -0.032 118.625 118.700 -0.072 0.000 2.412 828 N HA 0.131 4.871 4.740 -0.000 0.000 0.184 828 N C 0.586 176.098 175.510 0.003 0.000 1.101 828 N CA 0.795 53.833 53.050 -0.020 0.000 0.881 828 N CB -0.079 38.384 38.487 -0.040 0.000 0.969 828 N HN 0.374 nan 8.380 nan 0.000 0.459 829 A N 0.693 123.518 122.820 0.009 0.000 3.063 829 A HA 0.312 4.632 4.320 -0.000 0.000 0.263 829 A C 0.369 177.973 177.584 0.034 0.000 1.736 829 A CA 0.014 52.061 52.037 0.018 0.000 1.408 829 A CB -0.414 18.599 19.000 0.022 0.000 1.108 829 A HN 0.032 nan 8.150 nan 0.000 0.621 830 T N -1.300 113.268 114.554 0.024 0.000 2.889 830 T HA 0.319 4.669 4.350 -0.000 0.000 0.315 830 T C 0.085 174.750 174.700 -0.059 0.000 1.291 830 T CA -0.399 61.708 62.100 0.011 0.000 1.028 830 T CB 1.262 70.203 68.868 0.123 0.000 1.235 830 T HN 0.245 nan 8.240 nan 0.000 0.491 831 E N 1.701 121.770 120.200 -0.217 0.000 2.481 831 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 831 E C -0.067 176.356 176.600 -0.295 0.000 1.047 831 E CA 0.269 56.504 56.400 -0.276 0.000 0.867 831 E CB 0.042 29.529 29.700 -0.354 0.000 0.858 831 E HN 0.501 nan 8.360 nan 0.000 0.513 832 F N 0.220 120.183 119.950 0.020 0.000 2.368 832 F HA 0.498 5.024 4.527 -0.000 0.000 0.315 832 F C 1.440 177.250 175.800 0.017 0.000 1.145 832 F CA -0.436 57.572 58.000 0.014 0.000 1.095 832 F CB 1.170 40.176 39.000 0.009 0.000 1.286 832 F HN -0.145 nan 8.300 nan 0.000 0.530 833 G N 0.840 109.768 108.800 0.213 0.000 5.061 833 G HA2 0.238 4.198 3.960 -0.000 0.000 0.213 833 G HA3 0.238 4.198 3.960 -0.000 0.000 0.213 833 G C -0.156 174.670 174.900 -0.123 0.000 1.463 833 G CA -0.225 44.915 45.100 0.066 0.000 0.617 833 G HN 0.559 nan 8.290 nan 0.000 0.289 834 L N 0.557 121.725 121.223 -0.092 0.000 2.121 834 L HA 0.829 5.169 4.340 -0.000 0.000 0.200 834 L C 1.210 177.933 176.870 -0.245 0.000 1.077 834 L CA 2.113 56.830 54.840 -0.206 0.000 0.766 834 L CB -0.026 41.964 42.059 -0.114 0.000 0.931 834 L HN 0.452 nan 8.230 nan 0.000 0.452 835 A N -2.022 120.738 122.820 -0.100 0.000 2.524 835 A HA 0.851 5.171 4.320 -0.000 0.000 0.289 835 A C -0.866 176.710 177.584 -0.014 0.000 1.248 835 A CA 0.199 52.175 52.037 -0.102 0.000 0.712 835 A CB 1.132 20.155 19.000 0.039 0.000 1.312 835 A HN 0.406 nan 8.150 nan 0.000 0.441 836 S N -2.078 113.620 115.700 -0.003 0.000 2.645 836 S HA 0.765 5.235 4.470 -0.000 0.000 0.268 836 S C -0.514 174.193 174.600 0.180 0.000 1.110 836 S CA -0.117 58.146 58.200 0.106 0.000 0.823 836 S CB 0.697 63.902 63.200 0.009 0.000 1.091 836 S HN 2.468 nan 8.310 nan 0.000 0.466 837 G N -0.783 108.157 108.800 0.235 0.000 2.720 837 G HA2 0.714 4.673 3.960 -0.000 0.000 0.295 837 G HA3 0.714 4.673 3.960 -0.000 0.000 0.295 837 G C -1.903 173.033 174.900 0.058 0.000 1.437 837 G CA -0.315 44.937 45.100 0.253 0.000 0.886 837 G HN 1.623 nan 8.290 nan 0.000 0.509 838 V N 0.923 120.890 119.914 0.090 0.000 2.686 838 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 838 V C -1.702 174.563 176.094 0.285 0.000 1.065 838 V CA -1.012 61.354 62.300 0.111 0.000 0.894 838 V CB 1.478 33.437 31.823 0.227 0.000 1.004 838 V HN 0.547 nan 8.190 nan 0.000 0.424 839 F N 4.381 124.490 119.950 0.265 0.000 2.426 839 F HA 0.863 5.390 4.527 -0.000 0.000 0.348 839 F C 0.390 176.375 175.800 0.308 0.000 1.124 839 F CA -0.682 57.460 58.000 0.237 0.000 1.008 839 F CB 1.685 40.796 39.000 0.185 0.000 1.139 839 F HN 0.594 nan 8.300 nan 0.000 0.452 840 T N 2.575 117.378 114.554 0.415 0.000 3.003 840 T HA 0.281 4.631 4.350 -0.000 0.000 0.354 840 T C 0.367 175.166 174.700 0.166 0.000 1.651 840 T CA -0.644 61.623 62.100 0.280 0.000 1.103 840 T CB 1.154 70.124 68.868 0.170 0.000 1.450 840 T HN 0.714 nan 8.240 nan 0.000 0.484 841 R N 1.055 121.625 120.500 0.116 0.000 2.297 841 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 841 R C -0.065 176.261 176.300 0.043 0.000 0.943 841 R CA -0.047 56.098 56.100 0.074 0.000 1.038 841 R CB 0.145 30.483 30.300 0.063 0.000 0.957 841 R HN 0.495 nan 8.270 nan 0.000 0.484 842 D N 1.352 121.763 120.400 0.019 0.000 2.336 842 D HA 0.002 4.641 4.640 -0.000 0.000 0.249 842 D C 1.000 177.294 176.300 -0.011 0.000 1.213 842 D CA -0.055 53.935 54.000 -0.017 0.000 0.870 842 D CB 0.770 41.527 40.800 -0.072 0.000 1.076 842 D HN 0.006 nan 8.370 nan 0.000 0.483 843 I N 4.190 124.762 120.570 0.003 0.000 2.208 843 I HA -0.329 3.840 4.170 -0.000 0.000 0.245 843 I C 1.279 177.402 176.117 0.010 0.000 1.097 843 I CA 1.038 62.347 61.300 0.015 0.000 1.363 843 I CB 0.175 38.185 38.000 0.017 0.000 1.051 843 I HN 0.317 nan 8.210 nan 0.000 0.413 844 N N 1.069 119.763 118.700 -0.009 0.000 2.120 844 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 844 N C 1.775 177.283 175.510 -0.003 0.000 1.024 844 N CA 1.233 54.277 53.050 -0.010 0.000 0.852 844 N CB -0.327 38.136 38.487 -0.041 0.000 1.003 844 N HN 0.364 nan 8.380 nan 0.000 0.424 845 K N 0.514 120.876 120.400 -0.064 0.000 2.057 845 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 845 K C 1.930 178.524 176.600 -0.009 0.000 1.050 845 K CA 1.063 57.286 56.287 -0.107 0.000 0.935 845 K CB -0.075 32.217 32.500 -0.347 0.000 0.715 845 K HN 0.121 nan 8.250 nan 0.000 0.439 846 A N 1.195 124.019 122.820 0.007 0.000 1.877 846 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 846 A C 2.070 179.698 177.584 0.075 0.000 1.186 846 A CA 1.322 53.399 52.037 0.067 0.000 0.620 846 A CB -0.602 18.445 19.000 0.078 0.000 0.822 846 A HN 0.233 nan 8.150 nan 0.000 0.443 847 L N -2.405 118.860 121.223 0.070 0.000 2.072 847 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 847 L C 2.600 179.520 176.870 0.083 0.000 1.079 847 L CA 1.636 56.515 54.840 0.066 0.000 0.752 847 L CB -0.660 41.435 42.059 0.059 0.000 0.906 847 L HN 0.579 nan 8.230 nan 0.000 0.436 848 Y N 0.502 120.794 120.300 -0.014 0.000 2.114 848 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 848 Y C 2.440 178.337 175.900 -0.004 0.000 1.143 848 Y CA 1.705 59.796 58.100 -0.015 0.000 1.135 848 Y CB -0.349 38.094 38.460 -0.030 0.000 0.980 848 Y HN -0.181 nan 8.280 nan 0.000 0.499 849 V N 0.288 120.234 119.914 0.053 0.000 2.332 849 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 849 V C 2.670 178.728 176.094 -0.061 0.000 1.055 849 V CA 2.188 64.481 62.300 -0.010 0.000 1.038 849 V CB -1.229 30.679 31.823 0.142 0.000 0.651 849 V HN 0.672 nan 8.190 nan 0.000 0.450 850 S N -0.227 115.461 115.700 -0.021 0.000 2.383 850 S HA -0.234 4.235 4.470 -0.000 0.000 0.227 850 S C 1.680 176.243 174.600 -0.061 0.000 1.026 850 S CA 1.524 59.708 58.200 -0.028 0.000 0.981 850 S CB -0.521 62.679 63.200 0.001 0.000 0.818 850 S HN 0.569 nan 8.310 nan 0.000 0.472 851 D N 1.834 122.177 120.400 -0.095 0.000 2.104 851 D HA -0.050 4.589 4.640 -0.000 0.000 0.194 851 D C 1.967 178.174 176.300 -0.154 0.000 0.994 851 D CA 1.190 55.119 54.000 -0.119 0.000 0.830 851 D CB -0.145 40.564 40.800 -0.152 0.000 0.959 851 D HN 0.372 nan 8.370 nan 0.000 0.452 852 K N 0.033 120.282 120.400 -0.251 0.000 2.305 852 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 852 K C 0.804 177.325 176.600 -0.132 0.000 1.047 852 K CA -0.107 56.032 56.287 -0.246 0.000 0.976 852 K CB 0.031 32.285 32.500 -0.411 0.000 0.765 852 K HN 0.216 nan 8.250 nan 0.000 0.474 853 L N 2.870 124.035 121.223 -0.095 0.000 2.462 853 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 853 L C 0.679 177.556 176.870 0.012 0.000 1.166 853 L CA 0.023 54.834 54.840 -0.048 0.000 0.880 853 L CB 0.441 42.473 42.059 -0.044 0.000 1.142 853 L HN -0.071 nan 8.230 nan 0.000 0.473 854 Q N 4.361 124.185 119.800 0.040 0.000 3.207 854 Q HA 0.436 4.776 4.340 -0.000 0.000 0.335 854 Q C -0.425 175.688 176.000 0.188 0.000 1.374 854 Q CA -0.087 55.804 55.803 0.146 0.000 1.023 854 Q CB 0.806 29.603 28.738 0.098 0.000 1.576 854 Q HN 0.621 nan 8.270 nan 0.000 0.515 855 A N -1.202 121.656 122.820 0.064 0.000 2.515 855 A HA 0.687 5.006 4.320 -0.000 0.000 0.298 855 A C 1.004 178.087 177.584 -0.835 0.000 1.059 855 A CA -0.260 51.595 52.037 -0.304 0.000 0.698 855 A CB 1.167 20.056 19.000 -0.185 0.000 1.289 855 A HN 0.365 nan 8.150 nan 0.000 0.404 856 G N 0.086 108.085 108.800 -1.334 0.000 2.448 856 G HA2 0.275 4.235 3.960 -0.000 0.000 0.219 856 G HA3 0.275 4.235 3.960 -0.000 0.000 0.219 856 G C 0.509 175.053 174.900 -0.594 0.000 1.127 856 G CA 1.668 46.002 45.100 -1.276 0.000 0.766 856 G HN 0.821 nan 8.290 nan 0.000 0.552 857 T N -0.487 113.766 114.554 -0.502 0.000 2.886 857 T HA 0.523 4.872 4.350 -0.000 0.000 0.292 857 T C -1.127 173.265 174.700 -0.513 0.000 1.012 857 T CA -0.423 61.382 62.100 -0.490 0.000 0.982 857 T CB 2.811 71.340 68.868 -0.565 0.000 1.018 857 T HN -0.114 nan 8.240 nan 0.000 0.451 858 V N 3.802 123.427 119.914 -0.482 0.000 2.407 858 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 858 V C -1.012 174.849 176.094 -0.388 0.000 1.018 858 V CA -0.916 61.175 62.300 -0.347 0.000 0.842 858 V CB 0.770 32.507 31.823 -0.145 0.000 0.996 858 V HN 0.771 nan 8.190 nan 0.000 0.426 859 F N 4.849 124.758 119.950 -0.069 0.000 2.394 859 F HA 0.608 5.135 4.527 -0.000 0.000 0.340 859 F C 0.353 176.210 175.800 0.096 0.000 1.105 859 F CA -0.810 57.174 58.000 -0.026 0.000 1.124 859 F CB 1.059 39.989 39.000 -0.117 0.000 1.145 859 F HN 0.241 nan 8.300 nan 0.000 0.505 860 I N 3.736 124.493 120.570 0.313 0.000 2.411 860 I HA 0.240 4.409 4.170 -0.000 0.000 0.284 860 I C -0.380 175.922 176.117 0.309 0.000 1.012 860 I CA -0.705 60.765 61.300 0.284 0.000 1.119 860 I CB 1.083 39.190 38.000 0.178 0.000 1.261 860 I HN 0.592 nan 8.210 nan 0.000 0.448 861 N N 2.231 121.197 118.700 0.445 0.000 2.741 861 N HA -0.177 4.562 4.740 -0.000 0.000 0.250 861 N C -0.180 175.402 175.510 0.120 0.000 1.115 861 N CA 1.394 54.603 53.050 0.265 0.000 0.724 861 N CB -0.817 37.754 38.487 0.140 0.000 1.090 861 N HN 0.813 nan 8.380 nan 0.000 0.558 862 T N -1.977 112.762 114.554 0.309 0.000 2.661 862 T HA 0.636 4.986 4.350 -0.000 0.000 0.305 862 T C -2.265 172.614 174.700 0.299 0.000 1.441 862 T CA -0.504 61.698 62.100 0.170 0.000 0.999 862 T CB 1.290 70.190 68.868 0.052 0.000 1.650 862 T HN 0.113 nan 8.240 nan 0.000 0.489 863 Y N 0.742 120.920 120.300 -0.203 0.000 2.604 863 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 863 Y C 0.229 175.628 175.900 -0.835 0.000 1.158 863 Y CA -0.443 57.297 58.100 -0.600 0.000 1.056 863 Y CB 1.451 39.844 38.460 -0.112 0.000 1.330 863 Y HN 0.831 nan 8.280 nan 0.000 0.457 864 N N 1.018 118.915 118.700 -1.337 0.000 2.800 864 N HA -0.216 4.523 4.740 -0.000 0.000 0.250 864 N C -0.514 174.622 175.510 -0.622 0.000 1.078 864 N CA 1.208 53.814 53.050 -0.740 0.000 0.804 864 N CB -0.701 37.484 38.487 -0.503 0.000 1.135 864 N HN 0.413 nan 8.380 nan 0.000 0.565 865 K N 2.112 122.064 120.400 -0.747 0.000 2.307 865 K HA 0.152 4.472 4.320 -0.000 0.000 0.240 865 K C 0.071 176.677 176.600 0.010 0.000 1.214 865 K CA -0.111 56.024 56.287 -0.253 0.000 1.149 865 K CB -0.466 31.949 32.500 -0.141 0.000 1.668 865 K HN 0.281 nan 8.250 nan 0.000 0.314 866 T N -0.886 113.626 114.554 -0.070 0.000 2.849 866 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 866 T C -0.331 174.296 174.700 -0.123 0.000 1.004 866 T CA -0.785 61.269 62.100 -0.076 0.000 1.021 866 T CB 1.201 69.972 68.868 -0.162 0.000 1.013 866 T HN 0.428 nan 8.240 nan 0.000 0.527 867 D N 0.196 120.483 120.400 -0.187 0.000 2.837 867 D HA 0.144 4.784 4.640 -0.000 0.000 0.220 867 D C 1.314 177.401 176.300 -0.355 0.000 1.236 867 D CA -0.623 53.247 54.000 -0.216 0.000 0.838 867 D CB 2.522 43.225 40.800 -0.161 0.000 1.647 867 D HN 0.475 nan 8.370 nan 0.000 0.486 868 V N 1.450 121.118 119.914 -0.410 0.000 2.720 868 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 868 V C 1.643 177.144 176.094 -0.988 0.000 1.082 868 V CA 1.987 63.919 62.300 -0.613 0.000 1.101 868 V CB -0.851 30.675 31.823 -0.496 0.000 0.693 868 V HN 0.524 nan 8.190 nan 0.000 0.479 869 A N -0.013 122.299 122.820 -0.846 0.000 2.238 869 A HA 0.732 5.052 4.320 -0.000 0.000 0.210 869 A C 1.404 178.828 177.584 -0.266 0.000 1.179 869 A CA 0.572 52.182 52.037 -0.712 0.000 0.827 869 A CB -0.320 18.463 19.000 -0.362 0.000 0.856 869 A HN 1.032 nan 8.150 nan 0.000 0.488 870 A N 1.820 124.491 122.820 -0.248 0.000 2.249 870 A HA 0.634 4.954 4.320 -0.000 0.000 0.314 870 A C -2.728 174.789 177.584 -0.111 0.000 1.290 870 A CA -1.836 50.123 52.037 -0.130 0.000 0.893 870 A CB 0.289 19.225 19.000 -0.107 0.000 1.165 870 A HN 0.182 nan 8.150 nan 0.000 0.530 871 P HA 0.237 nan 4.420 nan 0.000 0.269 871 P C -0.952 176.356 177.300 0.013 0.000 1.209 871 P CA 0.230 63.321 63.100 -0.014 0.000 0.776 871 P CB 0.440 32.142 31.700 0.004 0.000 0.876 872 F N 2.155 122.010 119.950 -0.157 0.000 2.579 872 F HA 0.682 5.209 4.527 -0.000 0.000 0.325 872 F C -0.525 175.222 175.800 -0.088 0.000 1.162 872 F CA 0.053 57.958 58.000 -0.159 0.000 0.946 872 F CB 1.709 40.568 39.000 -0.235 0.000 1.211 872 F HN 0.590 nan 8.300 nan 0.000 0.447 873 G N 2.606 110.951 108.800 -0.759 0.000 2.466 873 G HA2 0.495 4.454 3.960 -0.000 0.000 0.291 873 G HA3 0.495 4.454 3.960 -0.000 0.000 0.291 873 G C -1.423 173.153 174.900 -0.539 0.000 1.460 873 G CA -0.273 44.468 45.100 -0.598 0.000 0.791 873 G HN 0.986 nan 8.290 nan 0.000 0.505 874 G N -1.274 107.315 108.800 -0.352 0.000 2.491 874 G HA2 0.701 4.660 3.960 -0.000 0.000 0.327 874 G HA3 0.701 4.660 3.960 -0.000 0.000 0.327 874 G C -1.039 173.856 174.900 -0.009 0.000 1.189 874 G CA -0.584 44.347 45.100 -0.282 0.000 0.956 874 G HN 0.356 nan 8.290 nan 0.000 0.491 875 F N -0.265 119.663 119.950 -0.037 0.000 2.557 875 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 875 F C 1.185 176.998 175.800 0.023 0.000 1.058 875 F CA -1.251 56.748 58.000 -0.001 0.000 0.988 875 F CB 1.307 40.297 39.000 -0.015 0.000 1.275 875 F HN 0.643 nan 8.300 nan 0.000 0.488 876 K N -0.302 120.240 120.400 0.236 0.000 1.867 876 K HA -0.300 4.020 4.320 -0.000 0.000 0.140 876 K C 0.866 177.529 176.600 0.105 0.000 1.408 876 K CA 1.681 58.043 56.287 0.124 0.000 0.461 876 K CB -0.825 31.729 32.500 0.089 0.000 0.594 876 K HN 0.695 nan 8.250 nan 0.000 0.888 877 Q N 0.650 120.480 119.800 0.049 0.000 2.415 877 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 877 Q C 1.101 177.189 176.000 0.146 0.000 0.946 877 Q CA 0.498 56.324 55.803 0.038 0.000 0.951 877 Q CB 0.256 28.936 28.738 -0.097 0.000 1.026 877 Q HN 0.318 nan 8.270 nan 0.000 0.510 878 S N 0.069 115.875 115.700 0.176 0.000 2.603 878 S HA 0.176 4.646 4.470 -0.000 0.000 0.220 878 S C 0.849 175.442 174.600 -0.012 0.000 0.967 878 S CA 0.434 58.709 58.200 0.126 0.000 0.920 878 S CB 0.312 63.559 63.200 0.078 0.000 0.773 878 S HN 0.670 nan 8.310 nan 0.000 0.529 879 G N 1.384 110.163 108.800 -0.035 0.000 2.416 879 G HA2 0.036 3.996 3.960 -0.000 0.000 0.203 879 G HA3 0.036 3.996 3.960 -0.000 0.000 0.203 879 G C -1.017 173.799 174.900 -0.140 0.000 1.227 879 G CA -0.455 44.486 45.100 -0.266 0.000 1.041 879 G HN 0.641 nan 8.290 nan 0.000 0.546 880 F N -1.999 117.972 119.950 0.034 0.000 2.693 880 F HA 0.833 5.360 4.527 -0.000 0.000 0.309 880 F C 0.491 176.292 175.800 0.001 0.000 1.129 880 F CA -0.331 57.685 58.000 0.026 0.000 0.948 880 F CB 1.189 40.199 39.000 0.017 0.000 1.315 880 F HN 2.518 nan 8.300 nan 0.000 0.447 881 G N 1.612 110.567 108.800 0.258 0.000 2.690 881 G HA2 0.249 4.209 3.960 -0.000 0.000 0.686 881 G HA3 0.249 4.209 3.960 -0.000 0.000 0.686 881 G C -1.886 173.043 174.900 0.049 0.000 1.277 881 G CA -1.185 43.997 45.100 0.136 0.000 0.799 881 G HN 0.702 nan 8.290 nan 0.000 0.613 882 K N 0.916 121.339 120.400 0.038 0.000 2.259 882 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 882 K C -0.669 175.978 176.600 0.077 0.000 0.936 882 K CA -0.866 55.439 56.287 0.031 0.000 0.810 882 K CB 2.008 34.526 32.500 0.031 0.000 1.143 882 K HN 0.576 nan 8.250 nan 0.000 0.427 883 D N 1.949 122.421 120.400 0.119 0.000 2.217 883 D HA 0.529 5.169 4.640 -0.000 0.000 0.248 883 D C 0.445 176.756 176.300 0.018 0.000 1.008 883 D CA -0.358 53.718 54.000 0.128 0.000 0.914 883 D CB 1.015 41.972 40.800 0.262 0.000 1.182 883 D HN 0.372 nan 8.370 nan 0.000 0.451 884 L N -0.184 121.063 121.223 0.040 0.000 0.585 884 L HA -0.115 4.225 4.340 -0.000 0.000 0.356 884 L C 0.666 177.620 176.870 0.140 0.000 1.004 884 L CA 0.432 55.284 54.840 0.020 0.000 1.223 884 L CB -1.226 40.575 42.059 -0.430 0.000 0.012 884 L HN 0.857 nan 8.230 nan 0.000 0.091 885 G N 0.496 109.328 108.800 0.054 0.000 2.829 885 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.628 885 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.628 885 G C 0.366 175.456 174.900 0.317 0.000 1.412 885 G CA 0.731 45.916 45.100 0.141 0.000 0.864 885 G HN 1.160 nan 8.290 nan 0.000 0.544 886 E N -0.060 120.268 120.200 0.213 0.000 2.118 886 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 886 E C 2.857 179.376 176.600 -0.134 0.000 0.992 886 E CA 2.015 58.287 56.400 -0.215 0.000 0.804 886 E CB -0.363 29.190 29.700 -0.245 0.000 0.741 886 E HN 1.122 nan 8.360 nan 0.000 0.458 887 A N 1.093 123.907 122.820 -0.010 0.000 1.978 887 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 887 A C 2.364 179.962 177.584 0.024 0.000 1.170 887 A CA 1.783 53.818 52.037 -0.003 0.000 0.636 887 A CB -0.712 18.299 19.000 0.019 0.000 0.810 887 A HN 0.430 nan 8.150 nan 0.000 0.448 888 A N -0.208 122.670 122.820 0.096 0.000 1.972 888 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 888 A C 2.089 179.734 177.584 0.101 0.000 1.169 888 A CA 1.437 53.542 52.037 0.114 0.000 0.635 888 A CB -0.573 18.529 19.000 0.172 0.000 0.810 888 A HN 0.503 nan 8.150 nan 0.000 0.446 889 L N -0.110 121.145 121.223 0.054 0.000 2.127 889 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 889 L C 2.042 178.932 176.870 0.033 0.000 1.089 889 L CA 1.060 55.919 54.840 0.032 0.000 0.757 889 L CB -0.691 41.306 42.059 -0.103 0.000 0.899 889 L HN 0.365 nan 8.230 nan 0.000 0.434 890 N N -0.099 118.590 118.700 -0.019 0.000 2.289 890 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 890 N C 1.646 177.120 175.510 -0.059 0.000 1.016 890 N CA 0.944 53.973 53.050 -0.035 0.000 0.872 890 N CB -0.147 38.315 38.487 -0.042 0.000 0.973 890 N HN 0.358 nan 8.380 nan 0.000 0.433 891 E N -0.330 119.805 120.200 -0.109 0.000 2.274 891 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 891 E C 0.564 176.899 176.600 -0.442 0.000 0.996 891 E CA 0.685 56.908 56.400 -0.294 0.000 0.840 891 E CB -0.129 29.311 29.700 -0.433 0.000 0.772 891 E HN 0.542 nan 8.360 nan 0.000 0.491 892 Y N -0.592 119.692 120.300 -0.026 0.000 2.557 892 Y HA 0.321 4.870 4.550 -0.000 0.000 0.247 892 Y C 0.536 176.430 175.900 -0.009 0.000 1.164 892 Y CA -0.126 57.961 58.100 -0.022 0.000 1.218 892 Y CB 0.690 39.129 38.460 -0.035 0.000 1.210 892 Y HN -0.167 nan 8.280 nan 0.000 0.529 893 L N 1.015 122.285 121.223 0.078 0.000 2.323 893 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 893 L C -0.313 176.570 176.870 0.023 0.000 1.012 893 L CA -1.180 53.696 54.840 0.059 0.000 0.820 893 L CB 2.323 44.408 42.059 0.043 0.000 1.334 893 L HN -0.027 nan 8.230 nan 0.000 0.427 894 R N 1.253 121.772 120.500 0.032 0.000 2.854 894 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 894 R C -1.424 174.889 176.300 0.021 0.000 0.996 894 R CA -0.797 55.313 56.100 0.018 0.000 0.961 894 R CB 1.853 32.167 30.300 0.022 0.000 1.182 894 R HN 0.472 nan 8.270 nan 0.000 0.479 895 I N 1.774 122.351 120.570 0.011 0.000 2.362 895 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 895 I C -0.229 175.896 176.117 0.013 0.000 0.994 895 I CA -0.716 60.592 61.300 0.013 0.000 1.158 895 I CB 1.808 39.811 38.000 0.006 0.000 1.315 895 I HN 0.557 nan 8.210 nan 0.000 0.451 896 K N 5.359 125.771 120.400 0.019 0.000 2.213 896 K HA 0.439 4.758 4.320 -0.000 0.000 0.270 896 K C -0.773 175.835 176.600 0.014 0.000 1.002 896 K CA -0.336 55.959 56.287 0.014 0.000 0.868 896 K CB 1.170 33.680 32.500 0.016 0.000 1.093 896 K HN 0.510 nan 8.250 nan 0.000 0.454 897 T N 3.215 117.773 114.554 0.007 0.000 2.767 897 T HA 0.265 4.615 4.350 -0.000 0.000 0.288 897 T C -0.672 174.025 174.700 -0.005 0.000 0.963 897 T CA -0.553 61.554 62.100 0.012 0.000 1.019 897 T CB 1.121 69.994 68.868 0.010 0.000 0.923 897 T HN 0.304 nan 8.240 nan 0.000 0.468 898 V N 4.143 124.061 119.914 0.008 0.000 2.378 898 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 898 V C 0.146 176.231 176.094 -0.016 0.000 1.016 898 V CA -0.701 61.564 62.300 -0.059 0.000 0.840 898 V CB 1.698 33.477 31.823 -0.073 0.000 0.994 898 V HN 0.937 nan 8.190 nan 0.000 0.431 899 T N 5.932 120.434 114.554 -0.088 0.000 2.815 899 T HA 0.634 4.984 4.350 -0.000 0.000 0.289 899 T C -0.635 174.057 174.700 -0.014 0.000 1.000 899 T CA -0.125 61.998 62.100 0.038 0.000 0.958 899 T CB 0.427 69.320 68.868 0.042 0.000 0.944 899 T HN 0.267 nan 8.240 nan 0.000 0.442 900 F N 1.899 121.895 119.950 0.076 0.000 2.397 900 F HA 0.515 5.042 4.527 -0.000 0.000 0.331 900 F C 0.849 176.736 175.800 0.144 0.000 1.090 900 F CA -1.154 56.913 58.000 0.111 0.000 1.065 900 F CB 1.101 40.187 39.000 0.142 0.000 1.184 900 F HN 0.427 nan 8.300 nan 0.000 0.499 901 E N 2.659 123.047 120.200 0.313 0.000 2.199 901 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 901 E C -1.661 175.115 176.600 0.294 0.000 0.899 901 E CA -0.546 55.981 56.400 0.213 0.000 0.772 901 E CB 1.608 31.360 29.700 0.087 0.000 1.155 901 E HN 0.616 nan 8.360 nan 0.000 0.408 902 Y N 0.000 120.345 120.300 0.075 0.000 2.660 902 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 902 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 902 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 902 Y HN 0.000 nan 8.280 nan 0.000 0.758