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_C 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 0.000 176.064 176.094 -0.049 0.000 1.182 405 V CA 0.000 62.307 62.300 0.012 0.000 1.235 405 V CB 0.000 31.842 31.823 0.031 0.000 1.184 406 I N 1.959 122.448 120.570 -0.135 0.000 2.474 406 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 406 I C 0.451 176.187 176.117 -0.635 0.000 1.048 406 I CA 0.058 61.131 61.300 -0.379 0.000 1.383 406 I CB 0.677 38.362 38.000 -0.524 0.000 1.412 406 I HN 0.670 nan 8.210 nan 0.000 0.531 407 N N 5.275 123.675 118.700 -0.500 0.000 2.488 407 N HA 0.328 5.068 4.740 -0.000 0.000 0.274 407 N C -1.430 173.822 175.510 -0.429 0.000 1.111 407 N CA -0.268 52.592 53.050 -0.317 0.000 0.974 407 N CB 0.640 39.105 38.487 -0.037 0.000 1.089 407 N HN 0.346 nan 8.380 nan 0.000 0.465 408 Y N 0.060 120.420 120.300 0.100 0.000 2.524 408 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 408 Y C -0.012 175.951 175.900 0.104 0.000 1.012 408 Y CA -1.136 57.016 58.100 0.086 0.000 1.068 408 Y CB 1.058 39.518 38.460 -0.000 0.000 1.249 408 Y HN 0.127 nan 8.280 nan 0.000 0.468 409 V N 2.161 122.223 119.914 0.247 0.000 2.432 409 V HA 0.172 4.291 4.120 -0.000 0.000 0.271 409 V C -0.083 176.055 176.094 0.073 0.000 1.046 409 V CA -0.644 61.696 62.300 0.066 0.000 0.945 409 V CB 0.927 32.742 31.823 -0.014 0.000 0.992 409 V HN 0.748 nan 8.190 nan 0.000 0.471 410 E N 5.084 125.305 120.200 0.034 0.000 2.191 410 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 410 E C -0.635 175.954 176.600 -0.018 0.000 0.972 410 E CA -0.810 55.590 56.400 0.000 0.000 0.804 410 E CB 1.242 30.942 29.700 0.000 0.000 1.110 410 E HN 0.641 nan 8.360 nan 0.000 0.394 411 K N 2.942 123.325 120.400 -0.029 0.000 2.565 411 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 411 K C -1.695 174.882 176.600 -0.038 0.000 0.958 411 K CA -0.665 55.603 56.287 -0.031 0.000 0.806 411 K CB 1.678 34.161 32.500 -0.028 0.000 1.194 411 K HN 0.504 nan 8.250 nan 0.000 0.434 412 A N 3.541 126.338 122.820 -0.038 0.000 2.310 412 A HA 0.546 4.865 4.320 -0.000 0.000 0.300 412 A C -0.944 176.612 177.584 -0.047 0.000 1.269 412 A CA -0.380 51.631 52.037 -0.043 0.000 0.909 412 A CB 0.530 19.506 19.000 -0.039 0.000 1.144 412 A HN 0.511 nan 8.150 nan 0.000 0.540 413 V N 3.212 123.092 119.914 -0.056 0.000 3.023 413 V HA 0.490 4.609 4.120 -0.000 0.000 0.294 413 V C -0.058 175.980 176.094 -0.094 0.000 1.324 413 V CA -0.157 62.102 62.300 -0.068 0.000 0.979 413 V CB 1.902 33.689 31.823 -0.060 0.000 1.093 413 V HN 1.202 nan 8.190 nan 0.000 0.434 414 N N 3.629 122.255 118.700 -0.123 0.000 2.735 414 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 414 N C 0.514 175.935 175.510 -0.149 0.000 1.083 414 N CA 1.614 54.553 53.050 -0.186 0.000 0.703 414 N CB -1.029 37.284 38.487 -0.289 0.000 1.005 414 N HN 0.965 nan 8.380 nan 0.000 0.550 415 K N -3.089 117.251 120.400 -0.101 0.000 3.407 415 K HA -0.227 4.093 4.320 -0.000 0.000 0.312 415 K C -0.269 176.294 176.600 -0.062 0.000 1.302 415 K CA 1.448 57.690 56.287 -0.074 0.000 0.931 415 K CB -1.480 30.979 32.500 -0.069 0.000 1.257 415 K HN 0.458 nan 8.250 nan 0.000 0.454 416 L N -0.003 121.180 121.223 -0.066 0.000 2.323 416 L HA 0.401 4.741 4.340 -0.000 0.000 0.265 416 L C 0.255 177.093 176.870 -0.054 0.000 1.012 416 L CA -0.964 53.843 54.840 -0.054 0.000 0.820 416 L CB 2.108 44.140 42.059 -0.046 0.000 1.334 416 L HN -0.169 nan 8.230 nan 0.000 0.427 417 T N 2.912 117.433 114.554 -0.055 0.000 2.929 417 T HA 0.445 4.795 4.350 -0.000 0.000 0.331 417 T C 0.023 174.680 174.700 -0.071 0.000 1.120 417 T CA -0.449 61.615 62.100 -0.060 0.000 0.973 417 T CB -0.097 68.734 68.868 -0.062 0.000 1.036 417 T HN 0.226 nan 8.240 nan 0.000 0.502 418 L N 3.284 124.472 121.223 -0.058 0.000 2.453 418 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 418 L C 0.644 177.458 176.870 -0.094 0.000 1.182 418 L CA -0.248 54.558 54.840 -0.056 0.000 0.858 418 L CB 0.283 42.327 42.059 -0.026 0.000 1.120 418 L HN 0.374 nan 8.230 nan 0.000 0.474 419 Q N 5.090 124.797 119.800 -0.155 0.000 2.401 419 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 419 Q C -0.891 175.056 176.000 -0.088 0.000 1.034 419 Q CA -0.059 55.563 55.803 -0.301 0.000 0.737 419 Q CB 2.219 30.460 28.738 -0.829 0.000 1.227 419 Q HN 0.631 nan 8.270 nan 0.000 0.488 420 M N 4.195 123.859 119.600 0.106 0.000 2.066 420 M HA 0.356 4.836 4.480 -0.000 0.000 0.340 420 M C -2.351 174.068 176.300 0.199 0.000 1.053 420 M CA -1.766 53.616 55.300 0.137 0.000 0.983 420 M CB 1.503 34.153 32.600 0.084 0.000 1.520 420 M HN 0.030 nan 8.290 nan 0.000 0.428 421 P HA -0.012 nan 4.420 nan 0.000 0.269 421 P C -0.780 176.455 177.300 -0.108 0.000 1.209 421 P CA 0.248 63.142 63.100 -0.342 0.000 0.776 421 P CB 0.192 31.309 31.700 -0.972 0.000 0.876 422 Y N -1.337 118.863 120.300 -0.167 0.000 2.610 422 Y HA 0.435 4.984 4.550 -0.000 0.000 0.254 422 Y C 0.287 176.191 175.900 0.007 0.000 1.110 422 Y CA -0.407 57.656 58.100 -0.063 0.000 1.238 422 Y CB -0.183 38.232 38.460 -0.076 0.000 1.322 422 Y HN 0.190 nan 8.280 nan 0.000 0.547 423 Q N 1.297 120.888 119.800 -0.348 0.000 2.194 423 Q HA 0.543 4.882 4.340 -0.000 0.000 0.245 423 Q C -0.476 175.639 176.000 0.193 0.000 0.993 423 Q CA -1.145 54.591 55.803 -0.112 0.000 0.930 423 Q CB 1.995 30.599 28.738 -0.223 0.000 1.238 423 Q HN 0.235 nan 8.270 nan 0.000 0.486 424 L N 0.962 122.280 121.223 0.157 0.000 2.483 424 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 424 L C -0.363 176.609 176.870 0.171 0.000 1.220 424 L CA 0.152 55.089 54.840 0.162 0.000 0.833 424 L CB -0.019 42.090 42.059 0.084 0.000 1.102 424 L HN 0.486 nan 8.230 nan 0.000 0.490 425 F N 4.029 123.920 119.950 -0.099 0.000 2.382 425 F HA 0.590 5.117 4.527 -0.000 0.000 0.361 425 F C -0.471 175.186 175.800 -0.238 0.000 1.109 425 F CA -0.535 57.243 58.000 -0.370 0.000 1.031 425 F CB 0.581 39.280 39.000 -0.502 0.000 1.234 425 F HN 0.141 nan 8.300 nan 0.000 0.445 426 I N 4.875 125.062 120.570 -0.640 0.000 2.534 426 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 426 I C 0.596 176.379 176.117 -0.556 0.000 1.077 426 I CA -1.030 59.993 61.300 -0.461 0.000 1.051 426 I CB 2.028 39.894 38.000 -0.225 0.000 1.234 426 I HN 0.761 nan 8.210 nan 0.000 0.425 427 G N 4.133 112.644 108.800 -0.481 0.000 2.356 427 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.296 427 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.296 427 G C 0.976 175.603 174.900 -0.456 0.000 1.022 427 G CA 0.729 45.607 45.100 -0.370 0.000 0.961 427 G HN 1.658 nan 8.290 nan 0.000 0.510 428 G N -1.716 106.614 108.800 -0.783 0.000 2.148 428 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.254 428 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.254 428 G C 0.028 174.598 174.900 -0.551 0.000 0.981 428 G CA 1.048 45.761 45.100 -0.646 0.000 0.670 428 G HN 1.136 nan 8.290 nan 0.000 0.528 429 E N -1.103 118.666 120.200 -0.719 0.000 2.266 429 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 429 E C -0.888 175.479 176.600 -0.388 0.000 0.879 429 E CA -1.017 55.170 56.400 -0.355 0.000 0.762 429 E CB 1.346 30.924 29.700 -0.202 0.000 1.199 429 E HN 0.100 nan 8.360 nan 0.000 0.422 430 F N 2.018 121.979 119.950 0.019 0.000 2.424 430 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 430 F C 0.263 176.011 175.800 -0.087 0.000 1.110 430 F CA -0.514 57.487 58.000 0.003 0.000 1.161 430 F CB 0.944 39.909 39.000 -0.058 0.000 1.115 430 F HN 0.125 nan 8.300 nan 0.000 0.507 431 V N -0.077 119.879 119.914 0.069 0.000 2.925 431 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 431 V C -0.617 175.486 176.094 0.015 0.000 1.104 431 V CA -1.216 61.090 62.300 0.010 0.000 0.954 431 V CB 1.743 33.550 31.823 -0.027 0.000 1.022 431 V HN 0.409 nan 8.190 nan 0.000 0.427 432 D N 1.974 122.383 120.400 0.014 0.000 2.378 432 D HA 0.534 5.173 4.640 -0.000 0.000 0.238 432 D C 0.608 176.934 176.300 0.043 0.000 1.180 432 D CA 0.777 54.799 54.000 0.037 0.000 0.895 432 D CB 1.560 42.389 40.800 0.048 0.000 1.192 432 D HN 1.131 nan 8.370 nan 0.000 0.438 433 A N 0.967 123.825 122.820 0.063 0.000 2.296 433 A HA 0.111 4.431 4.320 -0.000 0.000 0.264 433 A C 0.560 178.174 177.584 0.050 0.000 1.097 433 A CA -0.412 51.662 52.037 0.062 0.000 0.811 433 A CB 0.135 19.186 19.000 0.085 0.000 1.072 433 A HN 0.604 nan 8.150 nan 0.000 0.495 434 E N -0.115 120.110 120.200 0.043 0.000 2.608 434 E HA 0.198 4.548 4.350 -0.000 0.000 0.259 434 E C 1.189 177.813 176.600 0.040 0.000 0.951 434 E CA 1.080 57.502 56.400 0.036 0.000 0.945 434 E CB -0.093 29.627 29.700 0.033 0.000 0.916 434 E HN 1.517 nan 8.360 nan 0.000 0.477 435 G N 3.547 112.368 108.800 0.035 0.000 2.168 435 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 435 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 435 G C 0.507 175.432 174.900 0.043 0.000 0.997 435 G CA 0.626 45.747 45.100 0.035 0.000 0.708 435 G HN 0.833 nan 8.290 nan 0.000 0.520 436 S N -1.423 114.306 115.700 0.049 0.000 3.477 436 S HA -0.220 4.250 4.470 -0.000 0.000 0.357 436 S C 0.907 175.550 174.600 0.071 0.000 1.083 436 S CA 1.961 60.198 58.200 0.061 0.000 1.042 436 S CB -0.642 62.591 63.200 0.055 0.000 0.911 436 S HN 1.040 nan 8.310 nan 0.000 0.490 437 K N 1.765 122.209 120.400 0.074 0.000 2.382 437 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 437 K C 0.846 177.517 176.600 0.118 0.000 1.009 437 K CA 0.688 57.027 56.287 0.087 0.000 0.970 437 K CB 0.454 33.004 32.500 0.082 0.000 0.934 437 K HN 0.497 nan 8.250 nan 0.000 0.479 438 T N -0.728 113.901 114.554 0.124 0.000 2.865 438 T HA 0.592 4.942 4.350 -0.000 0.000 0.294 438 T C -1.198 173.623 174.700 0.201 0.000 1.119 438 T CA -0.980 61.202 62.100 0.138 0.000 1.007 438 T CB 0.913 69.818 68.868 0.062 0.000 1.225 438 T HN 0.620 nan 8.240 nan 0.000 0.515 439 Y N -1.019 119.307 120.300 0.044 0.000 2.615 439 Y HA 0.764 5.313 4.550 -0.000 0.000 0.341 439 Y C -1.180 174.734 175.900 0.024 0.000 1.089 439 Y CA -1.421 56.695 58.100 0.027 0.000 1.049 439 Y CB 0.954 39.428 38.460 0.022 0.000 1.296 439 Y HN 0.556 nan 8.280 nan 0.000 0.470 440 N N 1.076 119.811 118.700 0.058 0.000 2.455 440 N HA 0.265 5.005 4.740 -0.000 0.000 0.280 440 N C -0.950 174.565 175.510 0.008 0.000 1.055 440 N CA -0.316 52.714 53.050 -0.033 0.000 0.961 440 N CB 1.803 40.307 38.487 0.029 0.000 1.121 440 N HN 0.774 nan 8.380 nan 0.000 0.476 441 T N 2.343 116.847 114.554 -0.084 0.000 2.829 441 T HA 0.497 4.846 4.350 -0.000 0.000 0.282 441 T C -0.324 174.394 174.700 0.030 0.000 0.990 441 T CA -0.675 61.431 62.100 0.011 0.000 1.028 441 T CB 0.214 69.073 68.868 -0.015 0.000 0.951 441 T HN 0.168 nan 8.240 nan 0.000 0.460 442 I N 5.059 125.669 120.570 0.067 0.000 2.377 442 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 442 I C 0.457 176.632 176.117 0.096 0.000 0.987 442 I CA -1.190 60.166 61.300 0.094 0.000 1.185 442 I CB 1.261 39.354 38.000 0.155 0.000 1.341 442 I HN 0.631 nan 8.210 nan 0.000 0.455 443 N N 9.124 127.860 118.700 0.060 0.000 2.420 443 N HA 0.155 4.894 4.740 -0.000 0.000 0.262 443 N C -1.693 173.820 175.510 0.005 0.000 1.144 443 N CA -1.556 51.508 53.050 0.022 0.000 0.952 443 N CB 1.342 39.822 38.487 -0.013 0.000 1.081 443 N HN 0.318 nan 8.380 nan 0.000 0.480 444 P HA -0.015 nan 4.420 nan 0.000 0.233 444 P C 0.698 177.796 177.300 -0.336 0.000 1.167 444 P CA 0.791 63.870 63.100 -0.034 0.000 0.770 444 P CB 0.310 32.037 31.700 0.044 0.000 0.837 445 T N 0.443 114.870 114.554 -0.213 0.000 2.951 445 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 445 T C 0.988 175.646 174.700 -0.070 0.000 1.073 445 T CA 1.816 63.854 62.100 -0.104 0.000 1.134 445 T CB -0.347 68.527 68.868 0.009 0.000 0.884 445 T HN 0.352 nan 8.240 nan 0.000 0.479 446 D N -1.380 118.913 120.400 -0.179 0.000 2.516 446 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 446 D C 1.319 177.475 176.300 -0.240 0.000 1.246 446 D CA 0.508 54.405 54.000 -0.170 0.000 0.808 446 D CB -0.512 40.240 40.800 -0.079 0.000 1.147 446 D HN 0.292 nan 8.370 nan 0.000 0.527 447 G N 0.823 109.422 108.800 -0.335 0.000 2.184 447 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 447 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 447 G C 0.472 175.385 174.900 0.022 0.000 0.975 447 G CA 0.656 45.670 45.100 -0.144 0.000 0.642 447 G HN 0.993 nan 8.290 nan 0.000 0.536 448 S N -0.814 114.876 115.700 -0.017 0.000 2.593 448 S HA 0.598 5.067 4.470 -0.000 0.000 0.269 448 S C 0.476 175.087 174.600 0.019 0.000 1.334 448 S CA -0.195 58.006 58.200 0.002 0.000 1.015 448 S CB 2.181 65.371 63.200 -0.017 0.000 0.912 448 S HN 1.019 nan 8.310 nan 0.000 0.541 449 V N 3.715 123.636 119.914 0.012 0.000 2.470 449 V HA 0.117 4.237 4.120 -0.000 0.000 0.276 449 V C 1.302 177.387 176.094 -0.016 0.000 1.040 449 V CA -0.134 62.168 62.300 0.003 0.000 1.008 449 V CB 0.008 31.828 31.823 -0.006 0.000 0.990 449 V HN 0.918 nan 8.190 nan 0.000 0.477 450 I N 4.066 124.625 120.570 -0.018 0.000 2.193 450 I HA -0.007 4.162 4.170 -0.000 0.000 0.240 450 I C 1.014 177.098 176.117 -0.054 0.000 1.084 450 I CA 1.377 62.660 61.300 -0.028 0.000 1.365 450 I CB 0.056 38.046 38.000 -0.016 0.000 1.064 450 I HN 0.874 nan 8.210 nan 0.000 0.410 451 C N -2.094 117.161 119.300 -0.075 0.000 3.211 451 C HA 0.517 4.977 4.460 -0.000 0.000 0.350 451 C C -1.300 173.599 174.990 -0.151 0.000 1.413 451 C CA -1.294 57.652 59.018 -0.121 0.000 1.203 451 C CB 0.918 28.576 27.740 -0.137 0.000 1.506 451 C HN 0.182 nan 8.230 nan 0.000 0.448 452 Q N 0.516 120.202 119.800 -0.190 0.000 2.235 452 Q HA 0.774 5.113 4.340 -0.000 0.000 0.250 452 Q C -0.470 175.426 176.000 -0.174 0.000 0.909 452 Q CA -0.236 55.453 55.803 -0.190 0.000 0.910 452 Q CB 1.608 30.261 28.738 -0.141 0.000 1.223 452 Q HN 0.669 nan 8.270 nan 0.000 0.432 453 V N 1.377 121.126 119.914 -0.275 0.000 2.735 453 V HA 0.399 4.519 4.120 -0.000 0.000 0.310 453 V C -0.435 175.616 176.094 -0.071 0.000 1.061 453 V CA -0.981 61.209 62.300 -0.184 0.000 0.913 453 V CB 2.351 33.891 31.823 -0.473 0.000 1.005 453 V HN 0.823 nan 8.190 nan 0.000 0.428 454 S N 3.667 119.442 115.700 0.124 0.000 2.552 454 S HA 0.229 4.699 4.470 -0.000 0.000 0.289 454 S C -0.274 174.484 174.600 0.265 0.000 1.304 454 S CA -0.031 58.270 58.200 0.168 0.000 1.063 454 S CB 0.280 63.562 63.200 0.137 0.000 0.848 454 S HN 0.541 nan 8.310 nan 0.000 0.499 455 L N 3.931 125.310 121.223 0.260 0.000 2.297 455 L HA 0.554 4.893 4.340 -0.000 0.000 0.277 455 L C 0.276 177.233 176.870 0.144 0.000 1.040 455 L CA -0.283 54.717 54.840 0.268 0.000 0.867 455 L CB 0.018 42.229 42.059 0.252 0.000 1.244 455 L HN 0.733 nan 8.230 nan 0.000 0.433 456 A N 4.217 127.113 122.820 0.127 0.000 2.565 456 A HA 0.360 4.680 4.320 -0.000 0.000 0.237 456 A C 0.133 177.754 177.584 0.061 0.000 1.053 456 A CA 0.057 52.145 52.037 0.086 0.000 0.755 456 A CB 0.025 19.074 19.000 0.082 0.000 0.980 456 A HN 0.723 nan 8.150 nan 0.000 0.506 457 Q N 1.221 121.053 119.800 0.053 0.000 2.252 457 Q HA 0.367 4.706 4.340 -0.000 0.000 0.256 457 Q C 1.546 177.571 176.000 0.042 0.000 1.020 457 Q CA -0.789 55.039 55.803 0.042 0.000 0.913 457 Q CB 0.990 29.752 28.738 0.039 0.000 1.286 457 Q HN 0.429 nan 8.270 nan 0.000 0.480 458 V N 0.963 120.901 119.914 0.039 0.000 2.282 458 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 458 V C 2.255 178.379 176.094 0.050 0.000 1.057 458 V CA 2.653 64.980 62.300 0.046 0.000 1.032 458 V CB -0.938 30.907 31.823 0.037 0.000 0.645 458 V HN 0.913 nan 8.190 nan 0.000 0.447 459 S N -0.287 115.437 115.700 0.040 0.000 2.419 459 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 459 S C 1.604 176.224 174.600 0.034 0.000 1.016 459 S CA 1.630 59.852 58.200 0.037 0.000 0.974 459 S CB -0.521 62.696 63.200 0.028 0.000 0.786 459 S HN 0.658 nan 8.310 nan 0.000 0.492 460 D N 1.494 121.913 120.400 0.033 0.000 2.149 460 D HA -0.005 4.634 4.640 -0.000 0.000 0.201 460 D C 2.184 178.498 176.300 0.022 0.000 0.972 460 D CA 1.063 55.078 54.000 0.025 0.000 0.835 460 D CB -0.395 40.425 40.800 0.033 0.000 0.966 460 D HN 0.376 nan 8.370 nan 0.000 0.476 461 V N 2.090 122.027 119.914 0.039 0.000 2.295 461 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 461 V C 1.961 178.074 176.094 0.031 0.000 1.049 461 V CA 1.761 64.084 62.300 0.039 0.000 1.024 461 V CB -0.474 31.391 31.823 0.069 0.000 0.648 461 V HN 0.039 nan 8.190 nan 0.000 0.447 462 D N 0.113 120.564 120.400 0.085 0.000 2.123 462 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 462 D C 2.229 178.552 176.300 0.039 0.000 0.992 462 D CA 1.293 55.369 54.000 0.127 0.000 0.833 462 D CB -0.230 40.659 40.800 0.148 0.000 0.954 462 D HN 0.450 nan 8.370 nan 0.000 0.455 463 K N 0.575 120.983 120.400 0.012 0.000 2.057 463 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 463 K C 2.166 178.734 176.600 -0.053 0.000 1.049 463 K CA 1.145 57.421 56.287 -0.019 0.000 0.931 463 K CB -0.072 32.413 32.500 -0.025 0.000 0.714 463 K HN 0.030 nan 8.250 nan 0.000 0.440 464 A N 0.964 123.748 122.820 -0.060 0.000 1.877 464 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 464 A C 2.376 179.899 177.584 -0.103 0.000 1.186 464 A CA 1.439 53.426 52.037 -0.083 0.000 0.620 464 A CB -0.702 18.264 19.000 -0.057 0.000 0.822 464 A HN 0.067 nan 8.150 nan 0.000 0.443 465 V N -0.035 119.791 119.914 -0.148 0.000 2.343 465 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 465 V C 3.064 179.070 176.094 -0.147 0.000 1.051 465 V CA 1.964 64.120 62.300 -0.239 0.000 1.036 465 V CB -1.307 30.142 31.823 -0.624 0.000 0.654 465 V HN 0.620 nan 8.190 nan 0.000 0.451 466 A N 0.045 122.812 122.820 -0.088 0.000 1.908 466 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 466 A C 2.430 179.997 177.584 -0.029 0.000 1.181 466 A CA 2.241 54.262 52.037 -0.027 0.000 0.627 466 A CB -0.813 18.187 19.000 0.001 0.000 0.818 466 A HN 0.585 nan 8.150 nan 0.000 0.445 467 A N -0.248 122.539 122.820 -0.055 0.000 1.902 467 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 467 A C 2.507 180.063 177.584 -0.047 0.000 1.181 467 A CA 2.079 54.077 52.037 -0.066 0.000 0.623 467 A CB -0.996 17.934 19.000 -0.116 0.000 0.818 467 A HN 1.060 nan 8.150 nan 0.000 0.443 468 A N -0.203 122.587 122.820 -0.050 0.000 1.902 468 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 468 A C 2.141 179.757 177.584 0.052 0.000 1.181 468 A CA 2.005 54.031 52.037 -0.019 0.000 0.623 468 A CB -0.468 18.505 19.000 -0.046 0.000 0.818 468 A HN 0.556 nan 8.150 nan 0.000 0.443 469 K N -0.395 120.027 120.400 0.037 0.000 2.026 469 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 469 K C 2.073 178.756 176.600 0.138 0.000 1.048 469 K CA 1.865 58.212 56.287 0.101 0.000 0.929 469 K CB -0.150 32.387 32.500 0.061 0.000 0.713 469 K HN 0.414 nan 8.250 nan 0.000 0.439 470 E N 0.574 120.819 120.200 0.075 0.000 2.077 470 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 470 E C 1.633 178.276 176.600 0.073 0.000 0.989 470 E CA 1.655 58.091 56.400 0.060 0.000 0.800 470 E CB -0.305 29.409 29.700 0.023 0.000 0.746 470 E HN 0.387 nan 8.360 nan 0.000 0.452 471 A N -0.170 122.695 122.820 0.075 0.000 1.902 471 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 471 A C 2.213 179.905 177.584 0.180 0.000 1.181 471 A CA 1.515 53.606 52.037 0.091 0.000 0.623 471 A CB -0.953 18.068 19.000 0.034 0.000 0.818 471 A HN 0.474 nan 8.150 nan 0.000 0.443 472 F N 0.666 120.667 119.950 0.084 0.000 2.128 472 F HA -0.061 4.466 4.527 -0.001 0.000 0.295 472 F C 2.221 178.083 175.800 0.104 0.000 1.100 472 F CA 2.052 60.132 58.000 0.134 0.000 1.260 472 F CB -0.237 38.830 39.000 0.113 0.000 1.009 472 F HN 0.333 nan 8.300 nan 0.000 0.476 473 E N -0.482 119.748 120.200 0.051 0.000 2.112 473 E HA -0.123 4.226 4.350 -0.000 0.000 0.190 473 E C 1.202 177.761 176.600 -0.068 0.000 0.979 473 E CA 1.171 57.545 56.400 -0.043 0.000 0.814 473 E CB -0.031 29.725 29.700 0.093 0.000 0.762 473 E HN 0.429 nan 8.360 nan 0.000 0.460 474 N N -0.555 118.135 118.700 -0.016 0.000 2.211 474 N HA 0.063 4.803 4.740 -0.000 0.000 0.216 474 N C 0.476 175.987 175.510 0.002 0.000 1.240 474 N CA 0.249 53.292 53.050 -0.011 0.000 0.895 474 N CB 1.089 39.580 38.487 0.006 0.000 1.102 474 N HN -0.024 nan 8.380 nan 0.000 0.498 475 G N 0.853 109.668 108.800 0.025 0.000 2.580 475 G HA2 0.290 4.250 3.960 -0.000 0.000 0.278 475 G HA3 0.290 4.250 3.960 -0.000 0.000 0.278 475 G C 1.056 175.999 174.900 0.071 0.000 1.212 475 G CA -0.459 44.672 45.100 0.051 0.000 0.939 475 G HN 0.039 nan 8.290 nan 0.000 0.513 476 L N -0.131 121.148 121.223 0.093 0.000 2.081 476 L HA -0.095 4.244 4.340 -0.000 0.000 0.212 476 L C 2.275 179.239 176.870 0.157 0.000 1.080 476 L CA 1.670 56.572 54.840 0.103 0.000 0.754 476 L CB -0.480 41.646 42.059 0.112 0.000 0.893 476 L HN 0.777 nan 8.230 nan 0.000 0.433 477 W N -0.028 121.273 121.300 0.002 0.000 2.350 477 W HA -0.161 4.498 4.660 -0.000 0.000 0.289 477 W C 1.781 178.293 176.519 -0.012 0.000 1.215 477 W CA 1.190 58.549 57.345 0.022 0.000 1.236 477 W CB -0.199 29.299 29.460 0.064 0.000 1.130 477 W HN 0.394 nan 8.180 nan 0.000 0.541 478 G N -0.035 108.800 108.800 0.058 0.000 2.813 478 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.209 478 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.209 478 G C 1.420 176.232 174.900 -0.148 0.000 1.150 478 G CA 0.291 45.294 45.100 -0.161 0.000 0.785 478 G HN 0.222 nan 8.290 nan 0.000 0.535 479 K N -0.319 120.029 120.400 -0.088 0.000 2.387 479 K HA 0.256 4.576 4.320 -0.000 0.000 0.197 479 K C 1.149 177.705 176.600 -0.075 0.000 1.127 479 K CA -0.299 55.944 56.287 -0.073 0.000 0.950 479 K CB 0.409 32.885 32.500 -0.039 0.000 1.017 479 K HN 0.449 nan 8.250 nan 0.000 0.519 480 I N 1.061 121.580 120.570 -0.086 0.000 2.892 480 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 480 I C -0.264 175.784 176.117 -0.116 0.000 1.205 480 I CA -0.598 60.648 61.300 -0.090 0.000 1.409 480 I CB 0.267 38.214 38.000 -0.089 0.000 1.367 480 I HN -0.033 nan 8.210 nan 0.000 0.597 481 N N 3.361 122.011 118.700 -0.083 0.000 2.395 481 N HA 0.021 4.761 4.740 -0.000 0.000 0.246 481 N C 1.039 176.485 175.510 -0.105 0.000 1.246 481 N CA 0.583 53.587 53.050 -0.076 0.000 0.879 481 N CB 1.012 39.470 38.487 -0.048 0.000 1.098 481 N HN 0.859 nan 8.380 nan 0.000 0.444 482 A N 2.919 125.688 122.820 -0.086 0.000 1.917 482 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 482 A C 2.188 179.738 177.584 -0.057 0.000 1.182 482 A CA 1.836 53.825 52.037 -0.079 0.000 0.633 482 A CB -0.457 18.527 19.000 -0.027 0.000 0.819 482 A HN 0.784 nan 8.150 nan 0.000 0.448 483 R N -0.504 119.974 120.500 -0.037 0.000 2.105 483 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 483 R C 1.264 177.550 176.300 -0.023 0.000 1.135 483 R CA 1.937 58.023 56.100 -0.024 0.000 0.967 483 R CB -0.264 30.022 30.300 -0.024 0.000 0.861 483 R HN 0.507 nan 8.270 nan 0.000 0.442 484 D N -0.489 119.887 120.400 -0.040 0.000 2.194 484 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 484 D C 1.775 178.049 176.300 -0.042 0.000 0.964 484 D CA 0.587 54.570 54.000 -0.029 0.000 0.846 484 D CB -0.188 40.593 40.800 -0.031 0.000 0.962 484 D HN 0.267 nan 8.370 nan 0.000 0.490 485 R N 0.966 121.382 120.500 -0.139 0.000 2.081 485 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 485 R C 2.228 178.523 176.300 -0.008 0.000 1.131 485 R CA 1.632 57.581 56.100 -0.252 0.000 0.960 485 R CB -0.514 29.474 30.300 -0.521 0.000 0.856 485 R HN 0.144 nan 8.270 nan 0.000 0.436 486 G N 1.338 110.157 108.800 0.031 0.000 2.491 486 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 486 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 486 G C 1.409 176.409 174.900 0.166 0.000 1.180 486 G CA 0.496 45.668 45.100 0.120 0.000 0.774 486 G HN 0.248 nan 8.290 nan 0.000 0.562 487 R N 0.112 120.676 120.500 0.106 0.000 2.103 487 R HA -0.032 4.308 4.340 -0.000 0.000 0.242 487 R C 2.692 179.100 176.300 0.180 0.000 1.142 487 R CA 0.980 57.151 56.100 0.119 0.000 0.960 487 R CB -1.034 29.303 30.300 0.061 0.000 0.858 487 R HN 0.421 nan 8.270 nan 0.000 0.439 488 L N 0.456 121.790 121.223 0.185 0.000 2.056 488 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 488 L C 2.520 179.543 176.870 0.255 0.000 1.078 488 L CA 1.016 55.992 54.840 0.227 0.000 0.749 488 L CB -0.418 41.834 42.059 0.321 0.000 0.901 488 L HN 0.131 nan 8.230 nan 0.000 0.433 489 L N -1.920 119.496 121.223 0.321 0.000 2.093 489 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 489 L C 2.531 179.580 176.870 0.300 0.000 1.085 489 L CA 1.239 56.295 54.840 0.360 0.000 0.755 489 L CB -0.567 41.770 42.059 0.464 0.000 0.904 489 L HN 0.167 nan 8.230 nan 0.000 0.435 490 Y N 0.623 121.034 120.300 0.185 0.000 2.224 490 Y HA -0.293 4.257 4.550 -0.000 0.000 0.289 490 Y C 2.851 178.815 175.900 0.106 0.000 1.146 490 Y CA 1.492 59.678 58.100 0.143 0.000 1.182 490 Y CB 0.022 38.542 38.460 0.101 0.000 0.983 490 Y HN 0.031 nan 8.280 nan 0.000 0.524 491 R N 0.321 120.973 120.500 0.253 0.000 2.092 491 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 491 R C 2.026 178.358 176.300 0.054 0.000 1.119 491 R CA 1.510 57.700 56.100 0.150 0.000 0.970 491 R CB -1.080 29.295 30.300 0.125 0.000 0.864 491 R HN 0.415 nan 8.270 nan 0.000 0.440 492 L N 0.364 121.596 121.223 0.016 0.000 2.042 492 L HA 0.011 4.350 4.340 -0.000 0.000 0.210 492 L C 2.093 178.881 176.870 -0.137 0.000 1.076 492 L CA 2.267 57.031 54.840 -0.126 0.000 0.749 492 L CB -1.132 40.783 42.059 -0.239 0.000 0.893 492 L HN 0.266 nan 8.230 nan 0.000 0.432 493 A N -0.721 122.053 122.820 -0.076 0.000 1.908 493 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 493 A C 2.003 179.566 177.584 -0.035 0.000 1.181 493 A CA 1.946 53.955 52.037 -0.047 0.000 0.627 493 A CB -0.920 18.021 19.000 -0.098 0.000 0.818 493 A HN 0.549 nan 8.150 nan 0.000 0.445 494 D N -0.259 120.129 120.400 -0.022 0.000 2.123 494 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 494 D C 2.068 178.403 176.300 0.059 0.000 0.992 494 D CA 1.504 55.528 54.000 0.039 0.000 0.833 494 D CB -0.543 40.313 40.800 0.093 0.000 0.954 494 D HN 0.222 nan 8.370 nan 0.000 0.455 495 V N 0.930 120.869 119.914 0.043 0.000 2.343 495 V HA -0.259 3.860 4.120 -0.000 0.000 0.247 495 V C 2.524 178.688 176.094 0.117 0.000 1.051 495 V CA 1.440 63.785 62.300 0.075 0.000 1.036 495 V CB -0.418 31.392 31.823 -0.023 0.000 0.654 495 V HN 0.202 nan 8.190 nan 0.000 0.451 496 M N -0.526 119.089 119.600 0.025 0.000 2.108 496 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 496 M C 2.265 178.634 176.300 0.116 0.000 1.066 496 M CA 2.085 57.423 55.300 0.062 0.000 1.107 496 M CB -0.509 32.124 32.600 0.056 0.000 1.356 496 M HN 0.376 nan 8.290 nan 0.000 0.406 497 E N 0.428 120.682 120.200 0.090 0.000 2.077 497 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 497 E C 1.953 178.603 176.600 0.084 0.000 0.989 497 E CA 1.335 57.783 56.400 0.080 0.000 0.800 497 E CB 0.037 29.771 29.700 0.057 0.000 0.746 497 E HN 0.547 nan 8.360 nan 0.000 0.452 498 Q N -0.828 119.032 119.800 0.101 0.000 2.234 498 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 498 Q C 0.840 176.814 176.000 -0.043 0.000 0.980 498 Q CA 1.338 57.165 55.803 0.039 0.000 0.869 498 Q CB -0.012 28.751 28.738 0.043 0.000 0.912 498 Q HN 0.422 nan 8.270 nan 0.000 0.436 499 H N -0.495 118.586 119.070 0.017 0.000 2.487 499 H HA 0.046 4.602 4.556 -0.000 0.000 0.290 499 H C 1.418 176.769 175.328 0.038 0.000 1.081 499 H CA -0.010 56.050 56.048 0.020 0.000 1.116 499 H CB 0.210 29.979 29.762 0.011 0.000 1.560 499 H HN 0.321 nan 8.280 nan 0.000 0.548 500 Q N 0.432 120.307 119.800 0.125 0.000 2.124 500 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 500 Q C 0.797 176.856 176.000 0.098 0.000 0.977 500 Q CA 1.626 57.489 55.803 0.101 0.000 0.850 500 Q CB 0.076 28.855 28.738 0.068 0.000 0.901 500 Q HN 0.336 nan 8.270 nan 0.000 0.429 501 E N 1.516 121.783 120.200 0.111 0.000 2.072 501 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 501 E C 1.828 178.552 176.600 0.206 0.000 0.985 501 E CA 1.478 57.994 56.400 0.194 0.000 0.801 501 E CB -0.077 29.726 29.700 0.172 0.000 0.750 501 E HN 0.594 nan 8.360 nan 0.000 0.452 502 E N 0.555 120.833 120.200 0.130 0.000 2.051 502 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 502 E C 1.955 178.629 176.600 0.122 0.000 0.991 502 E CA 0.944 57.410 56.400 0.110 0.000 0.799 502 E CB -0.106 29.652 29.700 0.098 0.000 0.748 502 E HN 0.196 nan 8.360 nan 0.000 0.449 503 L N 0.411 121.713 121.223 0.132 0.000 2.042 503 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 503 L C 2.684 179.619 176.870 0.108 0.000 1.076 503 L CA 1.233 56.143 54.840 0.117 0.000 0.749 503 L CB -0.484 41.647 42.059 0.121 0.000 0.893 503 L HN 0.251 nan 8.230 nan 0.000 0.432 504 A N -0.705 122.181 122.820 0.111 0.000 1.930 504 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 504 A C 2.342 180.049 177.584 0.205 0.000 1.175 504 A CA 2.141 54.221 52.037 0.073 0.000 0.627 504 A CB -0.780 18.152 19.000 -0.113 0.000 0.815 504 A HN 0.401 nan 8.150 nan 0.000 0.443 505 T N 0.373 115.097 114.554 0.284 0.000 2.777 505 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 505 T C 1.780 176.534 174.700 0.089 0.000 1.040 505 T CA 1.464 63.674 62.100 0.183 0.000 1.141 505 T CB -0.395 68.517 68.868 0.073 0.000 0.868 505 T HN 0.436 nan 8.240 nan 0.000 0.444 506 I N 0.867 121.486 120.570 0.080 0.000 2.226 506 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 506 I C 2.713 178.862 176.117 0.053 0.000 1.100 506 I CA 1.262 62.597 61.300 0.059 0.000 1.374 506 I CB -0.302 37.738 38.000 0.066 0.000 1.057 506 I HN 0.174 nan 8.210 nan 0.000 0.413 507 E N 1.094 121.326 120.200 0.053 0.000 2.110 507 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 507 E C 2.175 178.762 176.600 -0.022 0.000 0.988 507 E CA 1.469 57.882 56.400 0.021 0.000 0.804 507 E CB -0.157 29.540 29.700 -0.005 0.000 0.745 507 E HN 0.441 nan 8.360 nan 0.000 0.458 508 A N 0.105 122.921 122.820 -0.005 0.000 1.883 508 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 508 A C 2.065 179.642 177.584 -0.011 0.000 1.186 508 A CA 1.452 53.484 52.037 -0.009 0.000 0.624 508 A CB -0.741 18.296 19.000 0.061 0.000 0.822 508 A HN 0.299 nan 8.150 nan 0.000 0.444 509 L N -0.246 120.980 121.223 0.005 0.000 2.046 509 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 509 L C 2.082 178.958 176.870 0.009 0.000 1.077 509 L CA 2.377 57.217 54.840 0.001 0.000 0.747 509 L CB -0.747 41.316 42.059 0.005 0.000 0.896 509 L HN 0.448 nan 8.230 nan 0.000 0.432 510 D N -1.772 118.643 120.400 0.025 0.000 2.240 510 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 510 D C 1.771 178.105 176.300 0.056 0.000 0.963 510 D CA 1.041 55.068 54.000 0.045 0.000 0.863 510 D CB 0.363 41.200 40.800 0.062 0.000 0.973 510 D HN 0.232 nan 8.370 nan 0.000 0.501 511 A N -1.287 121.558 122.820 0.042 0.000 2.419 511 A HA 0.545 4.864 4.320 -0.000 0.000 0.233 511 A C 1.627 179.209 177.584 -0.003 0.000 1.217 511 A CA 0.715 52.787 52.037 0.060 0.000 0.944 511 A CB 0.199 19.257 19.000 0.096 0.000 1.025 511 A HN 0.258 nan 8.150 nan 0.000 0.524 512 G N -0.731 108.040 108.800 -0.049 0.000 2.153 512 G HA2 0.057 4.017 3.960 -0.000 0.000 0.252 512 G HA3 0.057 4.017 3.960 -0.000 0.000 0.252 512 G C 0.485 175.304 174.900 -0.135 0.000 0.994 512 G CA 0.373 45.407 45.100 -0.110 0.000 0.698 512 G HN 1.680 nan 8.290 nan 0.000 0.521 513 A N 0.091 122.818 122.820 -0.155 0.000 2.522 513 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 513 A C 1.014 178.484 177.584 -0.190 0.000 1.086 513 A CA 0.371 52.242 52.037 -0.277 0.000 0.763 513 A CB 0.549 19.159 19.000 -0.649 0.000 1.024 513 A HN 1.285 nan 8.150 nan 0.000 0.502 514 V N 4.598 124.421 119.914 -0.152 0.000 2.557 514 V HA -0.158 3.962 4.120 -0.000 0.000 0.301 514 V C 1.382 177.449 176.094 -0.044 0.000 1.026 514 V CA 0.820 63.083 62.300 -0.062 0.000 1.137 514 V CB -0.680 31.112 31.823 -0.053 0.000 0.917 514 V HN 0.985 nan 8.190 nan 0.000 0.484 515 Y N 5.034 125.286 120.300 -0.080 0.000 2.128 515 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 515 Y C 2.614 178.492 175.900 -0.037 0.000 1.154 515 Y CA 2.524 60.586 58.100 -0.063 0.000 1.149 515 Y CB -0.363 38.074 38.460 -0.039 0.000 0.976 515 Y HN 0.846 nan 8.280 nan 0.000 0.505 516 T N -0.869 113.645 114.554 -0.066 0.000 2.759 516 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 516 T C 2.051 176.676 174.700 -0.124 0.000 1.042 516 T CA 1.534 63.560 62.100 -0.122 0.000 1.140 516 T CB -0.926 67.949 68.868 0.011 0.000 0.864 516 T HN 0.442 nan 8.240 nan 0.000 0.455 517 L N 0.912 122.085 121.223 -0.084 0.000 2.056 517 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 517 L C 3.045 179.915 176.870 0.000 0.000 1.078 517 L CA 1.858 56.679 54.840 -0.031 0.000 0.749 517 L CB -1.195 40.819 42.059 -0.074 0.000 0.901 517 L HN 0.443 nan 8.230 nan 0.000 0.433 518 A N 0.063 122.795 122.820 -0.148 0.000 1.902 518 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 518 A C 2.223 179.746 177.584 -0.102 0.000 1.181 518 A CA 1.446 53.381 52.037 -0.170 0.000 0.623 518 A CB -0.709 18.102 19.000 -0.314 0.000 0.818 518 A HN 0.474 nan 8.150 nan 0.000 0.443 519 L N -0.848 120.209 121.223 -0.276 0.000 2.012 519 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 519 L C 2.738 179.573 176.870 -0.060 0.000 1.073 519 L CA 2.261 56.971 54.840 -0.216 0.000 0.748 519 L CB -0.363 41.492 42.059 -0.341 0.000 0.891 519 L HN 0.521 nan 8.230 nan 0.000 0.431 520 K N -1.493 118.891 120.400 -0.026 0.000 2.076 520 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 520 K C 1.713 178.361 176.600 0.080 0.000 1.051 520 K CA 1.591 57.898 56.287 0.034 0.000 0.949 520 K CB 0.217 32.746 32.500 0.049 0.000 0.726 520 K HN 0.218 nan 8.250 nan 0.000 0.443 521 T N -0.896 113.736 114.554 0.130 0.000 3.348 521 T HA 0.050 4.400 4.350 -0.000 0.000 0.233 521 T C 1.357 176.123 174.700 0.109 0.000 0.960 521 T CA 0.407 62.593 62.100 0.142 0.000 1.343 521 T CB -0.506 68.509 68.868 0.245 0.000 1.068 521 T HN 0.194 nan 8.240 nan 0.000 0.410 522 H N 0.843 119.939 119.070 0.042 0.000 2.321 522 H HA -0.051 4.505 4.556 -0.000 0.000 0.295 522 H C 2.116 177.456 175.328 0.020 0.000 1.102 522 H CA 1.752 57.823 56.048 0.038 0.000 1.266 522 H CB -0.579 29.225 29.762 0.071 0.000 1.363 522 H HN 0.114 nan 8.280 nan 0.000 0.492 523 V N -0.977 119.033 119.914 0.160 0.000 2.581 523 V HA 0.055 4.175 4.120 -0.000 0.000 0.240 523 V C 2.624 178.778 176.094 0.100 0.000 1.054 523 V CA 1.276 63.644 62.300 0.112 0.000 1.076 523 V CB -0.826 31.047 31.823 0.082 0.000 0.748 523 V HN 0.587 nan 8.190 nan 0.000 0.474 524 G N -0.359 108.488 108.800 0.079 0.000 2.440 524 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 524 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 524 G C 1.659 176.609 174.900 0.084 0.000 1.154 524 G CA 1.296 46.438 45.100 0.071 0.000 0.767 524 G HN 0.388 nan 8.290 nan 0.000 0.552 525 M N 0.690 120.341 119.600 0.085 0.000 2.229 525 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 525 M C 2.673 179.066 176.300 0.155 0.000 1.063 525 M CA 1.271 56.632 55.300 0.102 0.000 1.114 525 M CB 0.012 32.675 32.600 0.106 0.000 1.387 525 M HN 0.232 nan 8.290 nan 0.000 0.420 526 S N 0.951 116.744 115.700 0.154 0.000 2.368 526 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 526 S C 1.653 176.441 174.600 0.314 0.000 1.030 526 S CA 1.405 59.737 58.200 0.220 0.000 0.999 526 S CB -0.439 62.871 63.200 0.184 0.000 0.844 526 S HN 0.487 nan 8.310 nan 0.000 0.459 527 I N 1.609 122.316 120.570 0.228 0.000 2.179 527 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 527 I C 2.712 178.927 176.117 0.164 0.000 1.088 527 I CA 1.231 62.650 61.300 0.198 0.000 1.357 527 I CB -0.450 37.617 38.000 0.111 0.000 1.051 527 I HN 0.309 nan 8.210 nan 0.000 0.409 528 Q N 0.108 119.980 119.800 0.119 0.000 2.152 528 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 528 Q C 2.249 178.321 176.000 0.121 0.000 0.985 528 Q CA 2.242 58.097 55.803 0.087 0.000 0.863 528 Q CB -0.370 28.395 28.738 0.044 0.000 0.904 528 Q HN 0.547 nan 8.270 nan 0.000 0.422 529 T N 0.579 115.223 114.554 0.150 0.000 2.708 529 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 529 T C 1.464 176.292 174.700 0.214 0.000 1.037 529 T CA 1.241 63.438 62.100 0.161 0.000 1.146 529 T CB -0.397 68.558 68.868 0.145 0.000 0.865 529 T HN 0.191 nan 8.240 nan 0.000 0.435 530 F N 1.373 121.470 119.950 0.246 0.000 2.134 530 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 530 F C 2.697 178.589 175.800 0.153 0.000 1.097 530 F CA 1.081 59.217 58.000 0.227 0.000 1.264 530 F CB -0.235 38.868 39.000 0.171 0.000 1.001 530 F HN -0.035 nan 8.300 nan 0.000 0.479 531 R N -1.181 119.421 120.500 0.170 0.000 2.075 531 R HA -0.208 4.131 4.340 -0.000 0.000 0.232 531 R C 2.106 178.499 176.300 0.156 0.000 1.126 531 R CA 1.701 57.791 56.100 -0.017 0.000 0.963 531 R CB -0.879 29.292 30.300 -0.215 0.000 0.858 531 R HN 0.319 nan 8.270 nan 0.000 0.435 532 Y N 0.699 121.000 120.300 0.001 0.000 2.070 532 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 532 Y C 1.848 177.682 175.900 -0.109 0.000 1.148 532 Y CA 1.652 59.673 58.100 -0.131 0.000 1.125 532 Y CB -0.407 37.877 38.460 -0.294 0.000 0.975 532 Y HN -0.117 nan 8.280 nan 0.000 0.492 533 F N -0.035 120.033 119.950 0.198 0.000 2.234 533 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 533 F C 2.569 178.467 175.800 0.163 0.000 1.087 533 F CA 1.008 59.119 58.000 0.185 0.000 1.340 533 F CB -1.195 37.911 39.000 0.178 0.000 1.031 533 F HN 0.175 nan 8.300 nan 0.000 0.500 534 A N 0.390 123.409 122.820 0.332 0.000 1.917 534 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 534 A C 2.594 180.279 177.584 0.168 0.000 1.182 534 A CA 1.960 54.174 52.037 0.296 0.000 0.633 534 A CB -1.612 17.621 19.000 0.388 0.000 0.819 534 A HN 0.404 nan 8.150 nan 0.000 0.448 535 G N -2.431 106.390 108.800 0.035 0.000 2.471 535 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 535 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 535 G C 1.333 176.090 174.900 -0.237 0.000 1.125 535 G CA 0.740 45.747 45.100 -0.156 0.000 0.775 535 G HN 0.693 nan 8.290 nan 0.000 0.548 536 W N 0.014 121.244 121.300 -0.118 0.000 2.467 536 W HA 0.001 4.661 4.660 -0.001 0.000 0.275 536 W C 2.606 179.128 176.519 0.004 0.000 1.239 536 W CA 0.100 57.403 57.345 -0.070 0.000 1.266 536 W CB -0.198 29.250 29.460 -0.020 0.000 1.112 536 W HN 0.155 nan 8.180 nan 0.000 0.576 537 C N 0.723 120.172 119.300 0.248 0.000 2.376 537 C HA -0.255 4.205 4.460 -0.000 0.000 0.275 537 C C 1.966 177.028 174.990 0.119 0.000 1.200 537 C CA 1.868 60.984 59.018 0.164 0.000 1.756 537 C CB -1.298 26.500 27.740 0.096 0.000 2.050 537 C HN 0.472 nan 8.230 nan 0.000 0.460 538 D N -0.259 120.190 120.400 0.082 0.000 2.358 538 D HA 0.015 4.654 4.640 -0.000 0.000 0.224 538 D C 0.991 177.335 176.300 0.074 0.000 1.123 538 D CA 0.343 54.375 54.000 0.052 0.000 0.833 538 D CB -0.578 40.228 40.800 0.011 0.000 0.946 538 D HN 0.472 nan 8.370 nan 0.000 0.505 539 K N -0.089 120.403 120.400 0.153 0.000 2.438 539 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 539 K C 0.264 177.072 176.600 0.348 0.000 1.081 539 K CA -0.330 56.086 56.287 0.214 0.000 1.053 539 K CB 1.222 33.794 32.500 0.119 0.000 0.908 539 K HN 0.106 nan 8.250 nan 0.000 0.556 540 I N 2.872 123.603 120.570 0.267 0.000 2.421 540 I HA -0.013 4.156 4.170 -0.000 0.000 0.291 540 I C -0.141 176.038 176.117 0.104 0.000 1.089 540 I CA 0.434 61.827 61.300 0.155 0.000 1.354 540 I CB 0.351 38.416 38.000 0.108 0.000 1.413 540 I HN 0.057 nan 8.210 nan 0.000 0.513 541 Q N 4.273 124.125 119.800 0.086 0.000 2.394 541 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 541 Q C 0.163 176.191 176.000 0.046 0.000 1.089 541 Q CA -0.738 55.105 55.803 0.067 0.000 0.812 541 Q CB 2.608 31.391 28.738 0.075 0.000 1.353 541 Q HN 0.750 nan 8.270 nan 0.000 0.438 542 G N 0.365 109.191 108.800 0.042 0.000 2.641 542 G HA2 0.781 4.741 3.960 -0.000 0.000 0.239 542 G HA3 0.781 4.741 3.960 -0.000 0.000 0.239 542 G C -1.136 173.786 174.900 0.037 0.000 1.402 542 G CA -0.222 44.900 45.100 0.037 0.000 1.046 542 G HN 0.632 nan 8.290 nan 0.000 0.565 543 A N -1.315 121.527 122.820 0.037 0.000 2.479 543 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 543 A C -0.165 177.443 177.584 0.040 0.000 1.121 543 A CA -0.075 51.983 52.037 0.035 0.000 0.743 543 A CB 1.518 20.537 19.000 0.030 0.000 1.323 543 A HN 1.434 nan 8.150 nan 0.000 0.415 544 T N -0.855 113.721 114.554 0.035 0.000 2.829 544 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 544 T C -0.628 174.093 174.700 0.036 0.000 0.999 544 T CA -0.342 61.781 62.100 0.039 0.000 0.983 544 T CB 0.661 69.545 68.868 0.028 0.000 0.968 544 T HN 0.480 nan 8.240 nan 0.000 0.446 545 I N 3.966 124.562 120.570 0.044 0.000 2.466 545 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 545 I C -2.215 173.925 176.117 0.039 0.000 1.026 545 I CA -2.754 58.568 61.300 0.037 0.000 1.078 545 I CB 2.918 40.941 38.000 0.038 0.000 1.249 545 I HN 0.496 nan 8.210 nan 0.000 0.429 546 P HA 0.138 nan 4.420 nan 0.000 0.231 546 P C -0.196 177.118 177.300 0.023 0.000 1.811 546 P CA -0.235 62.881 63.100 0.026 0.000 1.051 546 P CB -0.388 31.323 31.700 0.019 0.000 1.951 547 I N -0.855 119.733 120.570 0.030 0.000 3.060 547 I HA 0.247 4.416 4.170 -0.000 0.000 0.285 547 I C 0.188 176.314 176.117 0.014 0.000 1.190 547 I CA -0.482 60.832 61.300 0.024 0.000 1.363 547 I CB -0.553 37.467 38.000 0.033 0.000 1.396 547 I HN -0.058 nan 8.210 nan 0.000 0.607 548 N N 3.310 122.015 118.700 0.008 0.000 2.412 548 N HA 0.022 4.762 4.740 -0.000 0.000 0.254 548 N C -0.186 175.321 175.510 -0.006 0.000 1.232 548 N CA 0.026 53.076 53.050 -0.000 0.000 0.880 548 N CB 0.260 38.745 38.487 -0.002 0.000 1.076 548 N HN 0.462 nan 8.380 nan 0.000 0.458 549 Q N 0.718 120.507 119.800 -0.017 0.000 2.256 549 Q HA 0.346 4.685 4.340 -0.000 0.000 0.254 549 Q C -0.347 175.630 176.000 -0.038 0.000 0.916 549 Q CA -0.489 55.292 55.803 -0.036 0.000 0.932 549 Q CB 1.233 29.939 28.738 -0.053 0.000 1.207 549 Q HN 0.593 nan 8.270 nan 0.000 0.426 550 A N 4.545 127.338 122.820 -0.044 0.000 3.048 550 A HA 0.086 4.406 4.320 -0.000 0.000 0.264 550 A C 0.227 177.783 177.584 -0.048 0.000 1.796 550 A CA -0.345 51.670 52.037 -0.037 0.000 1.445 550 A CB -0.264 18.719 19.000 -0.028 0.000 1.074 550 A HN 0.347 nan 8.150 nan 0.000 0.621 551 R N 1.508 121.982 120.500 -0.044 0.000 2.640 551 R HA 0.091 4.431 4.340 -0.000 0.000 0.270 551 R C -1.433 174.846 176.300 -0.035 0.000 1.024 551 R CA -1.444 54.629 56.100 -0.045 0.000 1.085 551 R CB -0.082 30.197 30.300 -0.036 0.000 0.963 551 R HN 0.450 nan 8.270 nan 0.000 0.426 552 P HA 0.019 nan 4.420 nan 0.000 0.245 552 P C -0.403 176.858 177.300 -0.065 0.000 1.212 552 P CA 0.250 63.325 63.100 -0.042 0.000 0.774 552 P CB 0.415 32.098 31.700 -0.029 0.000 0.999 553 N N 1.106 119.759 118.700 -0.078 0.000 2.364 553 N HA 0.254 4.994 4.740 -0.000 0.000 0.264 553 N C 0.391 175.777 175.510 -0.207 0.000 1.263 553 N CA -0.236 52.738 53.050 -0.127 0.000 0.959 553 N CB 1.002 39.433 38.487 -0.094 0.000 1.204 553 N HN 0.014 nan 8.380 nan 0.000 0.550 554 R N -0.026 120.238 120.500 -0.393 0.000 2.854 554 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 554 R C -0.850 175.146 176.300 -0.506 0.000 0.996 554 R CA -0.682 55.077 56.100 -0.568 0.000 0.961 554 R CB 1.251 30.928 30.300 -1.038 0.000 1.182 554 R HN 0.586 nan 8.270 nan 0.000 0.479 555 N N 0.368 118.926 118.700 -0.237 0.000 2.229 555 N HA 0.435 5.175 4.740 -0.000 0.000 0.298 555 N C -1.876 173.760 175.510 0.210 0.000 1.114 555 N CA -0.732 52.342 53.050 0.040 0.000 0.776 555 N CB 2.049 40.566 38.487 0.051 0.000 1.501 555 N HN 0.184 nan 8.380 nan 0.000 0.474 556 L N 1.015 122.449 121.223 0.352 0.000 2.356 556 L HA 0.661 5.001 4.340 -0.000 0.000 0.277 556 L C -1.142 175.912 176.870 0.306 0.000 0.996 556 L CA -0.022 54.970 54.840 0.253 0.000 0.822 556 L CB 1.782 43.863 42.059 0.037 0.000 1.256 556 L HN 0.531 nan 8.230 nan 0.000 0.413 557 T N 6.471 121.142 114.554 0.195 0.000 2.809 557 T HA 0.716 5.065 4.350 -0.000 0.000 0.284 557 T C -0.731 174.054 174.700 0.143 0.000 0.992 557 T CA -0.323 61.884 62.100 0.178 0.000 0.957 557 T CB 1.028 69.962 68.868 0.110 0.000 0.942 557 T HN 0.599 nan 8.240 nan 0.000 0.439 558 L N 1.031 122.353 121.223 0.165 0.000 2.309 558 L HA 1.018 5.357 4.340 -0.000 0.000 0.261 558 L C 0.009 176.934 176.870 0.090 0.000 1.021 558 L CA -0.897 54.014 54.840 0.119 0.000 0.823 558 L CB 1.416 43.557 42.059 0.138 0.000 1.366 558 L HN 0.578 nan 8.230 nan 0.000 0.423 559 T N -1.809 112.784 114.554 0.066 0.000 2.885 559 T HA 0.627 4.976 4.350 -0.000 0.000 0.285 559 T C -0.712 174.018 174.700 0.050 0.000 1.019 559 T CA -0.758 61.372 62.100 0.050 0.000 1.010 559 T CB 1.641 70.531 68.868 0.036 0.000 1.022 559 T HN 0.895 nan 8.240 nan 0.000 0.466 560 K N 1.752 122.178 120.400 0.044 0.000 2.323 560 K HA 0.347 4.667 4.320 -0.000 0.000 0.259 560 K C -0.613 176.011 176.600 0.040 0.000 0.947 560 K CA -0.850 55.464 56.287 0.044 0.000 0.819 560 K CB 0.914 33.440 32.500 0.044 0.000 1.109 560 K HN 0.477 nan 8.250 nan 0.000 0.429 561 K N 3.669 124.094 120.400 0.041 0.000 2.276 561 K HA 0.183 4.503 4.320 -0.000 0.000 0.285 561 K C -0.567 176.067 176.600 0.056 0.000 1.062 561 K CA -0.092 56.220 56.287 0.043 0.000 0.918 561 K CB 1.290 33.813 32.500 0.038 0.000 1.055 561 K HN 0.661 nan 8.250 nan 0.000 0.477 562 E N 3.017 123.257 120.200 0.067 0.000 2.299 562 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 562 E C -2.497 174.177 176.600 0.124 0.000 0.911 562 E CA -2.303 54.154 56.400 0.096 0.000 0.789 562 E CB 1.798 31.557 29.700 0.098 0.000 1.246 562 E HN 0.225 nan 8.360 nan 0.000 0.427 563 P HA -0.075 nan 4.420 nan 0.000 0.272 563 P C 0.823 178.197 177.300 0.124 0.000 1.230 563 P CA -0.120 63.101 63.100 0.202 0.000 0.788 563 P CB 0.552 32.486 31.700 0.390 0.000 0.949 564 V N -0.979 118.959 119.914 0.040 0.000 2.719 564 V HA 0.285 4.405 4.120 -0.000 0.000 0.252 564 V C 1.046 177.015 176.094 -0.208 0.000 1.065 564 V CA 1.483 63.764 62.300 -0.033 0.000 1.086 564 V CB -1.527 30.288 31.823 -0.013 0.000 0.700 564 V HN 0.865 nan 8.190 nan 0.000 0.467 565 G N -0.218 108.272 108.800 -0.516 0.000 2.395 565 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.201 565 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.201 565 G C -0.519 173.983 174.900 -0.663 0.000 1.206 565 G CA -0.382 44.028 45.100 -1.150 0.000 1.210 565 G HN 0.774 nan 8.290 nan 0.000 0.557 566 V N 0.949 120.615 119.914 -0.414 0.000 2.479 566 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 566 V C 0.753 176.791 176.094 -0.093 0.000 1.031 566 V CA 0.019 62.207 62.300 -0.186 0.000 1.038 566 V CB 0.148 31.901 31.823 -0.116 0.000 0.981 566 V HN 0.867 nan 8.190 nan 0.000 0.478 567 C N 3.932 123.214 119.300 -0.031 0.000 2.454 567 C HA 0.872 5.331 4.460 -0.000 0.000 0.336 567 C C 0.821 175.838 174.990 0.045 0.000 1.189 567 C CA -0.744 58.301 59.018 0.045 0.000 1.877 567 C CB 1.267 29.101 27.740 0.157 0.000 2.348 567 C HN 1.025 nan 8.230 nan 0.000 0.508 568 G N 1.210 110.050 108.800 0.067 0.000 2.415 568 G HA2 0.737 4.697 3.960 -0.000 0.000 0.327 568 G HA3 0.737 4.697 3.960 -0.000 0.000 0.327 568 G C -1.154 173.813 174.900 0.112 0.000 1.182 568 G CA -0.282 44.861 45.100 0.072 0.000 0.924 568 G HN 0.704 nan 8.290 nan 0.000 0.470 569 I N 1.849 122.483 120.570 0.106 0.000 2.436 569 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 569 I C -0.690 175.489 176.117 0.104 0.000 1.010 569 I CA -0.922 60.447 61.300 0.115 0.000 1.098 569 I CB 2.395 40.449 38.000 0.090 0.000 1.266 569 I HN 0.063 nan 8.210 nan 0.000 0.434 570 V N 7.353 127.344 119.914 0.129 0.000 2.444 570 V HA 0.553 4.672 4.120 -0.000 0.000 0.294 570 V C -0.140 175.948 176.094 -0.009 0.000 1.022 570 V CA -0.476 61.907 62.300 0.138 0.000 0.850 570 V CB 1.807 33.826 31.823 0.326 0.000 0.992 570 V HN 0.579 nan 8.190 nan 0.000 0.426 571 I N 3.624 124.166 120.570 -0.048 0.000 3.042 571 I HA 0.848 5.018 4.170 -0.000 0.000 0.310 571 I C -2.715 173.314 176.117 -0.146 0.000 1.117 571 I CA -2.392 58.812 61.300 -0.159 0.000 1.003 571 I CB 2.633 40.562 38.000 -0.119 0.000 1.228 571 I HN 0.395 nan 8.210 nan 0.000 0.443 572 P HA 0.236 nan 4.420 nan 0.000 0.310 572 P C -0.323 176.884 177.300 -0.155 0.000 1.309 572 P CA -0.234 62.706 63.100 -0.266 0.000 0.769 572 P CB 0.749 32.138 31.700 -0.518 0.000 1.327 573 W N 0.107 121.401 121.300 -0.010 0.000 3.177 573 W HA 0.088 4.748 4.660 -0.000 0.000 0.309 573 W C 0.972 177.490 176.519 -0.001 0.000 1.224 573 W CA 0.137 57.489 57.345 0.010 0.000 1.718 573 W CB -1.476 28.004 29.460 0.034 0.000 1.078 573 W HN 0.245 nan 8.180 nan 0.000 0.618 574 N N 1.857 120.401 118.700 -0.261 0.000 2.216 574 N HA -0.211 4.529 4.740 -0.000 0.000 0.183 574 N C -0.300 174.976 175.510 -0.389 0.000 1.017 574 N CA 0.982 53.842 53.050 -0.317 0.000 0.861 574 N CB -1.073 37.060 38.487 -0.590 0.000 0.986 574 N HN 0.219 nan 8.380 nan 0.000 0.428 575 Y N 0.075 120.279 120.300 -0.160 0.000 2.662 575 Y HA 0.416 4.965 4.550 -0.000 0.000 0.358 575 Y C -1.794 174.012 175.900 -0.157 0.000 1.041 575 Y CA -2.019 55.948 58.100 -0.221 0.000 1.184 575 Y CB 2.067 40.223 38.460 -0.507 0.000 1.114 575 Y HN -0.021 nan 8.280 nan 0.000 0.650 576 P HA -0.242 nan 4.420 nan 0.000 0.213 576 P C 1.807 179.106 177.300 -0.003 0.000 1.170 576 P CA 1.177 64.312 63.100 0.059 0.000 0.902 576 P CB 0.466 32.233 31.700 0.112 0.000 0.789 577 L N -1.755 119.486 121.223 0.031 0.000 2.056 577 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 577 L C 2.436 179.243 176.870 -0.105 0.000 1.078 577 L CA 1.787 56.615 54.840 -0.021 0.000 0.749 577 L CB -1.117 40.976 42.059 0.057 0.000 0.901 577 L HN -0.115 nan 8.230 nan 0.000 0.433 578 M N -1.819 117.685 119.600 -0.160 0.000 2.099 578 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 578 M C 2.059 177.969 176.300 -0.650 0.000 1.067 578 M CA 1.621 56.690 55.300 -0.385 0.000 1.124 578 M CB 0.004 32.265 32.600 -0.565 0.000 1.353 578 M HN 0.255 nan 8.290 nan 0.000 0.410 579 M N -0.054 119.197 119.600 -0.580 0.000 2.117 579 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 579 M C 2.255 178.403 176.300 -0.253 0.000 1.065 579 M CA 1.539 56.532 55.300 -0.512 0.000 1.114 579 M CB -1.526 30.865 32.600 -0.347 0.000 1.361 579 M HN 0.433 nan 8.290 nan 0.000 0.408 580 L N -0.129 120.972 121.223 -0.204 0.000 2.012 580 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 580 L C 2.467 179.233 176.870 -0.172 0.000 1.073 580 L CA 1.520 56.257 54.840 -0.172 0.000 0.748 580 L CB -0.254 41.675 42.059 -0.217 0.000 0.891 580 L HN 0.210 nan 8.230 nan 0.000 0.431 581 S N -0.812 114.792 115.700 -0.159 0.000 2.356 581 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 581 S C 1.443 175.972 174.600 -0.118 0.000 1.032 581 S CA 1.382 59.529 58.200 -0.088 0.000 1.005 581 S CB -0.511 62.754 63.200 0.108 0.000 0.867 581 S HN 0.536 nan 8.310 nan 0.000 0.449 582 W N 2.198 123.366 121.300 -0.220 0.000 2.301 582 W HA -0.144 4.516 4.660 -0.000 0.000 0.325 582 W C 2.275 178.652 176.519 -0.236 0.000 1.250 582 W CA 0.958 58.195 57.345 -0.180 0.000 1.261 582 W CB -1.043 28.330 29.460 -0.146 0.000 1.157 582 W HN 0.337 nan 8.180 nan 0.000 0.473 583 K N -1.476 118.960 120.400 0.059 0.000 2.103 583 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 583 K C 1.936 178.400 176.600 -0.226 0.000 1.052 583 K CA 1.766 58.044 56.287 -0.014 0.000 0.945 583 K CB -0.768 31.783 32.500 0.086 0.000 0.722 583 K HN 0.008 nan 8.250 nan 0.000 0.443 584 T N 1.330 115.770 114.554 -0.189 0.000 2.777 584 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 584 T C 2.073 176.628 174.700 -0.242 0.000 1.040 584 T CA 1.262 63.273 62.100 -0.148 0.000 1.141 584 T CB -0.226 68.662 68.868 0.033 0.000 0.868 584 T HN 0.310 nan 8.240 nan 0.000 0.444 585 A N 1.636 124.126 122.820 -0.550 0.000 1.883 585 A HA 0.088 4.407 4.320 -0.000 0.000 0.217 585 A C 2.650 179.922 177.584 -0.519 0.000 1.186 585 A CA 1.970 53.615 52.037 -0.654 0.000 0.624 585 A CB -1.197 17.235 19.000 -0.946 0.000 0.822 585 A HN 0.504 nan 8.150 nan 0.000 0.444 586 A N -1.131 121.114 122.820 -0.958 0.000 1.902 586 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 586 A C 2.427 179.566 177.584 -0.742 0.000 1.181 586 A CA 1.744 53.119 52.037 -1.103 0.000 0.623 586 A CB -1.478 16.896 19.000 -1.043 0.000 0.818 586 A HN 0.860 nan 8.150 nan 0.000 0.443 587 C N -0.348 118.322 119.300 -1.051 0.000 2.413 587 C HA -0.093 4.366 4.460 -0.000 0.000 0.277 587 C C 2.626 177.460 174.990 -0.260 0.000 1.228 587 C CA 1.378 59.759 59.018 -1.061 0.000 1.731 587 C CB -1.507 25.719 27.740 -0.857 0.000 2.042 587 C HN 0.579 nan 8.230 nan 0.000 0.468 588 L N 1.018 122.211 121.223 -0.050 0.000 2.109 588 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 588 L C 3.043 180.139 176.870 0.377 0.000 1.086 588 L CA 1.332 56.363 54.840 0.320 0.000 0.760 588 L CB -0.899 41.406 42.059 0.410 0.000 0.910 588 L HN 0.423 nan 8.230 nan 0.000 0.437 589 A N 0.495 123.436 122.820 0.200 0.000 1.978 589 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 589 A C 2.350 180.025 177.584 0.152 0.000 1.170 589 A CA 1.776 53.939 52.037 0.210 0.000 0.636 589 A CB -0.551 18.606 19.000 0.261 0.000 0.810 589 A HN 0.398 nan 8.150 nan 0.000 0.448 590 A N -2.068 120.817 122.820 0.107 0.000 2.238 590 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 590 A C 1.724 179.401 177.584 0.155 0.000 1.177 590 A CA 1.200 53.308 52.037 0.118 0.000 0.804 590 A CB -0.857 18.217 19.000 0.124 0.000 0.823 590 A HN 1.904 nan 8.150 nan 0.000 0.482 591 G N -0.868 108.053 108.800 0.203 0.000 2.159 591 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 591 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 591 G C -0.022 175.201 174.900 0.539 0.000 0.986 591 G CA 0.038 45.271 45.100 0.221 0.000 0.651 591 G HN 0.500 nan 8.290 nan 0.000 0.523 592 N N 0.585 119.562 118.700 0.461 0.000 2.413 592 N HA 0.593 5.333 4.740 -0.000 0.000 0.266 592 N C 0.550 176.277 175.510 0.361 0.000 1.238 592 N CA 0.753 53.994 53.050 0.319 0.000 0.972 592 N CB 1.025 39.583 38.487 0.117 0.000 1.210 592 N HN 0.555 nan 8.380 nan 0.000 0.547 593 T N -3.278 111.364 114.554 0.147 0.000 2.942 593 T HA 0.676 5.025 4.350 -0.000 0.000 0.289 593 T C -0.464 174.229 174.700 -0.011 0.000 1.044 593 T CA -0.768 61.349 62.100 0.028 0.000 1.023 593 T CB 1.555 70.462 68.868 0.065 0.000 1.123 593 T HN 0.227 nan 8.240 nan 0.000 0.512 594 V N 0.850 120.748 119.914 -0.027 0.000 2.932 594 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 594 V C -1.467 174.630 176.094 0.006 0.000 1.147 594 V CA -0.718 61.583 62.300 0.001 0.000 0.951 594 V CB 2.339 34.174 31.823 0.019 0.000 1.031 594 V HN 0.996 nan 8.190 nan 0.000 0.426 595 V N 7.323 127.244 119.914 0.013 0.000 2.384 595 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 595 V C -0.174 175.952 176.094 0.054 0.000 1.020 595 V CA -0.393 61.921 62.300 0.023 0.000 0.850 595 V CB 1.460 33.278 31.823 -0.008 0.000 0.987 595 V HN 0.671 nan 8.190 nan 0.000 0.436 596 I N 5.051 125.667 120.570 0.076 0.000 2.336 596 I HA 0.458 4.627 4.170 -0.000 0.000 0.292 596 I C 0.197 176.366 176.117 0.087 0.000 0.991 596 I CA -0.461 60.888 61.300 0.082 0.000 1.227 596 I CB 1.411 39.464 38.000 0.089 0.000 1.366 596 I HN 0.334 nan 8.210 nan 0.000 0.466 597 K N 8.513 128.962 120.400 0.082 0.000 2.347 597 K HA 0.442 4.762 4.320 -0.000 0.000 0.262 597 K C -2.559 174.089 176.600 0.080 0.000 1.052 597 K CA -1.879 54.461 56.287 0.087 0.000 0.946 597 K CB 1.472 34.026 32.500 0.090 0.000 1.220 597 K HN 0.221 nan 8.250 nan 0.000 0.450 598 P HA 0.094 nan 4.420 nan 0.000 0.274 598 P C -0.568 176.787 177.300 0.092 0.000 1.246 598 P CA -0.495 62.654 63.100 0.082 0.000 0.795 598 P CB 0.599 32.361 31.700 0.104 0.000 1.006 599 A N 1.547 124.427 122.820 0.100 0.000 2.565 599 A HA -0.077 4.243 4.320 -0.000 0.000 0.237 599 A C 1.745 179.390 177.584 0.101 0.000 1.053 599 A CA 0.103 52.218 52.037 0.128 0.000 0.755 599 A CB -0.603 18.544 19.000 0.244 0.000 0.980 599 A HN 0.704 nan 8.150 nan 0.000 0.506 600 Q N 1.626 121.442 119.800 0.027 0.000 2.112 600 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 600 Q C 1.741 177.772 176.000 0.052 0.000 0.987 600 Q CA 2.473 58.241 55.803 -0.057 0.000 0.858 600 Q CB -0.340 28.230 28.738 -0.281 0.000 0.905 600 Q HN 1.013 nan 8.270 nan 0.000 0.420 601 V N -1.836 118.063 119.914 -0.025 0.000 2.913 601 V HA -0.031 4.088 4.120 -0.000 0.000 0.260 601 V C 1.056 177.196 176.094 0.076 0.000 1.098 601 V CA 1.358 63.633 62.300 -0.041 0.000 1.121 601 V CB -0.572 31.017 31.823 -0.390 0.000 0.714 601 V HN 0.413 nan 8.190 nan 0.000 0.487 602 T N -2.063 112.571 114.554 0.133 0.000 3.410 602 T HA 0.487 4.837 4.350 -0.000 0.000 0.328 602 T C -1.607 173.183 174.700 0.151 0.000 1.567 602 T CA -0.803 61.387 62.100 0.149 0.000 1.626 602 T CB 1.321 70.298 68.868 0.183 0.000 0.939 602 T HN 0.385 nan 8.240 nan 0.000 0.656 603 P HA 0.225 nan 4.420 nan 0.000 0.239 603 P C 1.420 178.800 177.300 0.133 0.000 1.188 603 P CA -0.100 63.100 63.100 0.166 0.000 0.794 603 P CB 0.395 32.222 31.700 0.210 0.000 0.937 604 L N 0.309 121.598 121.223 0.110 0.000 2.044 604 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 604 L C 2.722 179.652 176.870 0.101 0.000 1.075 604 L CA 2.282 57.179 54.840 0.095 0.000 0.747 604 L CB -1.696 40.407 42.059 0.073 0.000 0.903 604 L HN 0.069 nan 8.230 nan 0.000 0.435 605 T N -2.280 112.335 114.554 0.102 0.000 2.867 605 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 605 T C 1.966 176.751 174.700 0.140 0.000 1.057 605 T CA 0.858 63.024 62.100 0.111 0.000 1.136 605 T CB -0.355 68.575 68.868 0.104 0.000 0.874 605 T HN 0.290 nan 8.240 nan 0.000 0.466 606 A N 1.900 124.797 122.820 0.128 0.000 1.908 606 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 606 A C 2.440 180.149 177.584 0.208 0.000 1.181 606 A CA 1.468 53.597 52.037 0.153 0.000 0.627 606 A CB -0.911 18.162 19.000 0.121 0.000 0.818 606 A HN 0.551 nan 8.150 nan 0.000 0.445 607 L N -1.294 120.034 121.223 0.174 0.000 2.109 607 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 607 L C 2.568 179.522 176.870 0.139 0.000 1.086 607 L CA 1.603 56.560 54.840 0.196 0.000 0.760 607 L CB -0.363 41.805 42.059 0.182 0.000 0.910 607 L HN 0.326 nan 8.230 nan 0.000 0.437 608 K N 0.634 121.093 120.400 0.098 0.000 2.057 608 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 608 K C 1.990 178.596 176.600 0.010 0.000 1.050 608 K CA 1.435 57.750 56.287 0.047 0.000 0.935 608 K CB -0.504 32.028 32.500 0.053 0.000 0.715 608 K HN 0.114 nan 8.250 nan 0.000 0.439 609 F N 0.845 120.753 119.950 -0.071 0.000 2.091 609 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 609 F C 1.859 177.532 175.800 -0.212 0.000 1.103 609 F CA 1.886 59.812 58.000 -0.124 0.000 1.228 609 F CB -0.785 38.174 39.000 -0.067 0.000 0.984 609 F HN 0.087 nan 8.300 nan 0.000 0.477 610 A N 0.092 122.745 122.820 -0.280 0.000 1.892 610 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 610 A C 2.295 179.354 177.584 -0.875 0.000 1.188 610 A CA 2.090 53.637 52.037 -0.815 0.000 0.631 610 A CB -1.244 17.146 19.000 -1.016 0.000 0.822 610 A HN 0.637 nan 8.150 nan 0.000 0.447 611 E N -0.168 119.847 120.200 -0.309 0.000 2.110 611 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 611 E C 1.906 178.363 176.600 -0.238 0.000 0.988 611 E CA 1.091 57.438 56.400 -0.088 0.000 0.804 611 E CB -0.202 29.549 29.700 0.086 0.000 0.745 611 E HN 0.671 nan 8.360 nan 0.000 0.458 612 L N 0.782 121.777 121.223 -0.381 0.000 2.141 612 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 612 L C 2.894 179.500 176.870 -0.439 0.000 1.094 612 L CA 1.533 56.114 54.840 -0.431 0.000 0.763 612 L CB -0.943 40.829 42.059 -0.478 0.000 0.908 612 L HN 0.328 nan 8.230 nan 0.000 0.437 613 T N -1.762 112.434 114.554 -0.596 0.000 2.833 613 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 613 T C 1.839 176.408 174.700 -0.217 0.000 1.054 613 T CA 0.954 62.779 62.100 -0.458 0.000 1.135 613 T CB -0.434 68.135 68.868 -0.498 0.000 0.869 613 T HN 0.248 nan 8.240 nan 0.000 0.466 614 L N 0.371 121.498 121.223 -0.159 0.000 2.056 614 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 614 L C 3.028 179.878 176.870 -0.033 0.000 1.078 614 L CA 1.499 56.319 54.840 -0.034 0.000 0.749 614 L CB -0.473 41.610 42.059 0.040 0.000 0.901 614 L HN 0.244 nan 8.230 nan 0.000 0.433 615 K N 0.326 120.688 120.400 -0.063 0.000 2.147 615 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 615 K C 2.030 178.615 176.600 -0.025 0.000 1.049 615 K CA 1.317 57.586 56.287 -0.029 0.000 0.936 615 K CB -0.214 32.264 32.500 -0.036 0.000 0.722 615 K HN 0.271 nan 8.250 nan 0.000 0.446 616 A N 0.630 123.410 122.820 -0.067 0.000 2.206 616 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 616 A C 1.404 178.992 177.584 0.006 0.000 1.158 616 A CA 0.845 52.860 52.037 -0.036 0.000 0.761 616 A CB -0.369 18.578 19.000 -0.087 0.000 0.801 616 A HN 0.412 nan 8.150 nan 0.000 0.473 617 G N -0.455 108.347 108.800 0.003 0.000 2.176 617 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 617 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 617 G C -0.039 174.892 174.900 0.052 0.000 1.024 617 G CA 0.090 45.210 45.100 0.034 0.000 0.755 617 G HN 0.328 nan 8.290 nan 0.000 0.507 618 I N 1.058 121.630 120.570 0.004 0.000 2.598 618 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 618 I C -1.377 174.720 176.117 -0.033 0.000 1.140 618 I CA -2.481 58.804 61.300 -0.026 0.000 1.420 618 I CB -0.061 37.841 38.000 -0.162 0.000 1.387 618 I HN -0.072 nan 8.210 nan 0.000 0.553 619 P HA -0.017 nan 4.420 nan 0.000 0.266 619 P C -0.387 176.876 177.300 -0.063 0.000 1.193 619 P CA -0.255 62.852 63.100 0.013 0.000 0.770 619 P CB 0.327 32.088 31.700 0.102 0.000 0.836 620 K N 1.761 122.129 120.400 -0.054 0.000 2.524 620 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 620 K C 1.056 177.577 176.600 -0.131 0.000 0.993 620 K CA 0.309 56.530 56.287 -0.110 0.000 1.030 620 K CB -0.822 31.615 32.500 -0.105 0.000 0.891 620 K HN 0.724 nan 8.250 nan 0.000 0.488 621 G N 1.376 110.059 108.800 -0.195 0.000 2.234 621 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 621 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 621 G C 0.749 175.562 174.900 -0.144 0.000 0.987 621 G CA 0.237 45.236 45.100 -0.168 0.000 0.625 621 G HN 0.455 nan 8.290 nan 0.000 0.532 622 V N -0.230 119.565 119.914 -0.198 0.000 2.358 622 V HA 0.065 4.185 4.120 -0.000 0.000 0.246 622 V C 1.508 177.471 176.094 -0.218 0.000 1.047 622 V CA 1.938 64.040 62.300 -0.331 0.000 1.035 622 V CB 0.081 31.460 31.823 -0.740 0.000 0.658 622 V HN 0.361 nan 8.190 nan 0.000 0.452 623 V N 1.692 121.541 119.914 -0.108 0.000 2.487 623 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 623 V C -0.684 175.484 176.094 0.123 0.000 1.028 623 V CA -0.740 61.587 62.300 0.045 0.000 0.860 623 V CB 1.709 33.599 31.823 0.112 0.000 0.991 623 V HN 0.463 nan 8.190 nan 0.000 0.427 624 N N 5.442 124.203 118.700 0.103 0.000 2.249 624 N HA 0.657 5.397 4.740 -0.000 0.000 0.296 624 N C -1.386 174.218 175.510 0.157 0.000 1.051 624 N CA -0.497 52.604 53.050 0.086 0.000 0.815 624 N CB 3.125 41.581 38.487 -0.050 0.000 1.487 624 N HN 0.453 nan 8.380 nan 0.000 0.475 625 I N 2.144 122.841 120.570 0.212 0.000 2.499 625 I HA 0.365 4.534 4.170 -0.000 0.000 0.288 625 I C -0.714 175.499 176.117 0.160 0.000 1.048 625 I CA -0.598 60.816 61.300 0.190 0.000 1.062 625 I CB 2.065 40.199 38.000 0.224 0.000 1.238 625 I HN 0.270 nan 8.210 nan 0.000 0.426 626 L N 7.625 128.925 121.223 0.129 0.000 2.433 626 L HA 0.405 4.745 4.340 -0.000 0.000 0.256 626 L C -2.506 174.444 176.870 0.133 0.000 1.063 626 L CA -1.685 53.226 54.840 0.118 0.000 0.922 626 L CB 1.188 43.296 42.059 0.083 0.000 1.238 626 L HN 0.227 nan 8.230 nan 0.000 0.466 627 P HA 0.326 nan 4.420 nan 0.000 0.268 627 P C 0.273 177.684 177.300 0.184 0.000 1.205 627 P CA 0.190 63.422 63.100 0.219 0.000 0.771 627 P CB 1.231 33.123 31.700 0.321 0.000 0.858 628 G N 0.824 109.663 108.800 0.066 0.000 2.343 628 G HA2 0.337 4.297 3.960 -0.000 0.000 0.289 628 G HA3 0.337 4.297 3.960 -0.000 0.000 0.289 628 G C -0.992 173.848 174.900 -0.100 0.000 1.295 628 G CA -0.322 44.745 45.100 -0.056 0.000 0.869 628 G HN 0.578 nan 8.290 nan 0.000 0.522 629 S N -0.456 115.185 115.700 -0.098 0.000 2.584 629 S HA 0.563 5.033 4.470 -0.000 0.000 0.273 629 S C 1.690 176.280 174.600 -0.015 0.000 1.311 629 S CA 0.810 58.962 58.200 -0.079 0.000 1.034 629 S CB 1.354 64.503 63.200 -0.086 0.000 0.939 629 S HN 2.095 nan 8.310 nan 0.000 0.513 630 G N 1.559 110.361 108.800 0.004 0.000 2.418 630 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 630 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 630 G C 1.626 176.538 174.900 0.021 0.000 1.158 630 G CA 0.935 46.058 45.100 0.038 0.000 0.771 630 G HN 1.109 nan 8.290 nan 0.000 0.545 631 S N -0.284 115.412 115.700 -0.008 0.000 2.447 631 S HA 0.108 4.578 4.470 -0.000 0.000 0.233 631 S C 2.139 176.742 174.600 0.004 0.000 1.006 631 S CA 1.067 59.256 58.200 -0.018 0.000 0.957 631 S CB -0.055 63.119 63.200 -0.043 0.000 0.773 631 S HN 0.343 nan 8.310 nan 0.000 0.507 632 L N 0.319 121.545 121.223 0.006 0.000 2.296 632 L HA 0.208 4.548 4.340 -0.000 0.000 0.193 632 L C 2.368 179.258 176.870 0.033 0.000 1.123 632 L CA 0.602 55.452 54.840 0.016 0.000 0.805 632 L CB -0.227 41.836 42.059 0.007 0.000 1.004 632 L HN 0.178 nan 8.230 nan 0.000 0.478 633 V N 0.210 120.144 119.914 0.033 0.000 2.323 633 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 633 V C 2.599 178.729 176.094 0.060 0.000 1.041 633 V CA 1.796 64.125 62.300 0.048 0.000 1.025 633 V CB -1.214 30.638 31.823 0.048 0.000 0.656 633 V HN 0.644 nan 8.190 nan 0.000 0.451 634 G N -0.886 107.952 108.800 0.064 0.000 2.418 634 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.217 634 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.217 634 G C 1.520 176.463 174.900 0.073 0.000 1.158 634 G CA 1.057 46.205 45.100 0.081 0.000 0.771 634 G HN 0.479 nan 8.290 nan 0.000 0.545 635 Q N 0.389 120.230 119.800 0.068 0.000 2.061 635 Q HA -0.111 4.228 4.340 -0.000 0.000 0.204 635 Q C 2.545 178.584 176.000 0.065 0.000 0.984 635 Q CA 1.818 57.666 55.803 0.075 0.000 0.846 635 Q CB -0.302 28.484 28.738 0.081 0.000 0.902 635 Q HN 0.359 nan 8.270 nan 0.000 0.421 636 R N -0.242 120.299 120.500 0.067 0.000 2.096 636 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 636 R C 2.089 178.459 176.300 0.115 0.000 1.127 636 R CA 1.409 57.559 56.100 0.082 0.000 0.968 636 R CB -0.692 29.660 30.300 0.087 0.000 0.861 636 R HN 0.440 nan 8.270 nan 0.000 0.440 637 L N 0.221 121.501 121.223 0.095 0.000 2.012 637 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 637 L C 2.392 179.314 176.870 0.087 0.000 1.073 637 L CA 1.906 56.799 54.840 0.089 0.000 0.748 637 L CB -0.633 41.466 42.059 0.067 0.000 0.891 637 L HN 0.397 nan 8.230 nan 0.000 0.431 638 S N -1.422 114.315 115.700 0.062 0.000 2.423 638 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 638 S C 1.392 176.008 174.600 0.027 0.000 1.014 638 S CA 1.248 59.467 58.200 0.031 0.000 0.965 638 S CB -0.295 62.902 63.200 -0.004 0.000 0.785 638 S HN 0.389 nan 8.310 nan 0.000 0.495 639 D N 0.170 120.596 120.400 0.042 0.000 2.333 639 D HA 0.065 4.704 4.640 -0.000 0.000 0.208 639 D C 0.479 176.798 176.300 0.031 0.000 0.984 639 D CA 0.349 54.361 54.000 0.020 0.000 0.873 639 D CB -0.449 40.355 40.800 0.007 0.000 0.935 639 D HN 0.484 nan 8.370 nan 0.000 0.521 640 H N 2.456 121.526 119.070 0.001 0.000 2.929 640 H HA 0.004 4.559 4.556 -0.000 0.000 0.317 640 H C -1.417 173.911 175.328 -0.000 0.000 1.031 640 H CA -0.925 55.125 56.048 0.003 0.000 1.466 640 H CB 1.659 31.426 29.762 0.007 0.000 1.482 640 H HN -0.072 nan 8.280 nan 0.000 0.561 641 P HA -0.100 nan 4.420 nan 0.000 0.222 641 P C 0.373 177.762 177.300 0.148 0.000 1.147 641 P CA 0.954 64.071 63.100 0.028 0.000 0.790 641 P CB 0.578 32.241 31.700 -0.062 0.000 0.780 642 D N -0.737 119.890 120.400 0.378 0.000 2.360 642 D HA 0.066 4.705 4.640 -0.000 0.000 0.210 642 D C 0.469 176.820 176.300 0.086 0.000 1.047 642 D CA 0.149 54.274 54.000 0.208 0.000 0.854 642 D CB 0.556 41.474 40.800 0.196 0.000 0.936 642 D HN 0.047 nan 8.370 nan 0.000 0.514 643 V N 2.056 122.032 119.914 0.104 0.000 2.498 643 V HA 0.142 4.261 4.120 -0.000 0.000 0.279 643 V C 1.310 177.417 176.094 0.021 0.000 1.048 643 V CA -0.127 62.185 62.300 0.020 0.000 0.967 643 V CB 1.942 33.781 31.823 0.026 0.000 0.988 643 V HN -0.059 nan 8.190 nan 0.000 0.473 644 R N 2.659 123.152 120.500 -0.013 0.000 2.335 644 R HA 0.318 4.658 4.340 -0.000 0.000 0.210 644 R C 0.353 176.644 176.300 -0.015 0.000 0.892 644 R CA 0.026 56.115 56.100 -0.017 0.000 1.048 644 R CB 0.398 30.671 30.300 -0.045 0.000 1.067 644 R HN 0.516 nan 8.270 nan 0.000 0.524 645 K N 1.008 121.405 120.400 -0.005 0.000 2.557 645 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 645 K C -1.527 175.089 176.600 0.026 0.000 0.933 645 K CA -0.468 55.816 56.287 -0.005 0.000 0.820 645 K CB 1.866 34.349 32.500 -0.028 0.000 1.330 645 K HN -0.166 nan 8.250 nan 0.000 0.432 646 I N 2.347 122.934 120.570 0.028 0.000 2.404 646 I HA 0.368 4.537 4.170 -0.000 0.000 0.293 646 I C 0.551 176.712 176.117 0.074 0.000 0.992 646 I CA -0.544 60.797 61.300 0.067 0.000 1.149 646 I CB 1.462 39.501 38.000 0.066 0.000 1.315 646 I HN 0.715 nan 8.210 nan 0.000 0.446 647 G N 6.034 114.910 108.800 0.127 0.000 2.384 647 G HA2 0.528 4.488 3.960 -0.000 0.000 0.316 647 G HA3 0.528 4.488 3.960 -0.000 0.000 0.316 647 G C -1.456 173.561 174.900 0.195 0.000 1.160 647 G CA -0.243 44.941 45.100 0.140 0.000 0.936 647 G HN 0.363 nan 8.290 nan 0.000 0.455 648 F N 2.397 122.356 119.950 0.014 0.000 2.507 648 F HA 0.720 5.247 4.527 -0.000 0.000 0.325 648 F C -0.288 175.508 175.800 -0.007 0.000 1.116 648 F CA -0.568 57.432 58.000 0.000 0.000 0.930 648 F CB 2.563 41.551 39.000 -0.020 0.000 1.146 648 F HN 0.335 nan 8.300 nan 0.000 0.447 649 T N 4.438 118.418 114.554 -0.957 0.000 2.841 649 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 649 T C -0.189 173.742 174.700 -1.282 0.000 0.991 649 T CA -0.243 61.361 62.100 -0.826 0.000 0.966 649 T CB 1.310 69.964 68.868 -0.357 0.000 0.962 649 T HN 1.104 nan 8.240 nan 0.000 0.438 650 G N 1.829 110.094 108.800 -0.891 0.000 2.452 650 G HA2 0.439 4.399 3.960 -0.000 0.000 0.224 650 G HA3 0.439 4.399 3.960 -0.000 0.000 0.224 650 G C -0.687 174.135 174.900 -0.131 0.000 1.208 650 G CA -0.246 44.551 45.100 -0.506 0.000 0.946 650 G HN 0.956 nan 8.290 nan 0.000 0.481 651 S N -0.434 115.299 115.700 0.055 0.000 2.592 651 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 651 S C 1.347 176.049 174.600 0.169 0.000 1.326 651 S CA 0.933 59.161 58.200 0.048 0.000 1.024 651 S CB 1.383 64.607 63.200 0.041 0.000 0.921 651 S HN 0.816 nan 8.310 nan 0.000 0.527 652 T N 1.727 116.367 114.554 0.144 0.000 2.699 652 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 652 T C 1.600 176.363 174.700 0.105 0.000 1.036 652 T CA 1.695 63.892 62.100 0.161 0.000 1.147 652 T CB -0.389 68.630 68.868 0.252 0.000 0.862 652 T HN 0.658 nan 8.240 nan 0.000 0.446 653 E N 0.578 120.836 120.200 0.096 0.000 2.106 653 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 653 E C 2.496 179.116 176.600 0.033 0.000 0.984 653 E CA 0.559 56.995 56.400 0.061 0.000 0.806 653 E CB -0.556 29.180 29.700 0.059 0.000 0.750 653 E HN 0.331 nan 8.360 nan 0.000 0.458 654 V N 0.890 120.825 119.914 0.035 0.000 2.427 654 V HA -0.149 3.970 4.120 -0.000 0.000 0.248 654 V C 2.375 178.297 176.094 -0.286 0.000 1.051 654 V CA 1.823 64.093 62.300 -0.051 0.000 1.048 654 V CB -1.026 30.832 31.823 0.060 0.000 0.666 654 V HN 0.307 nan 8.190 nan 0.000 0.456 655 G N 0.020 108.680 108.800 -0.234 0.000 2.446 655 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 655 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 655 G C 1.649 176.424 174.900 -0.209 0.000 1.168 655 G CA 1.014 45.909 45.100 -0.343 0.000 0.771 655 G HN 0.471 nan 8.290 nan 0.000 0.551 656 K N -0.584 119.771 120.400 -0.074 0.000 2.032 656 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 656 K C 2.254 178.828 176.600 -0.043 0.000 1.048 656 K CA 1.543 57.811 56.287 -0.031 0.000 0.927 656 K CB -0.326 32.181 32.500 0.012 0.000 0.712 656 K HN 0.493 nan 8.250 nan 0.000 0.441 657 H N 0.867 119.862 119.070 -0.125 0.000 2.353 657 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 657 H C 1.893 177.131 175.328 -0.148 0.000 1.090 657 H CA 1.483 57.462 56.048 -0.115 0.000 1.327 657 H CB 0.086 29.786 29.762 -0.104 0.000 1.383 657 H HN 0.058 nan 8.280 nan 0.000 0.508 658 I N 0.126 120.581 120.570 -0.190 0.000 2.163 658 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 658 I C 2.564 178.570 176.117 -0.185 0.000 1.085 658 I CA 1.736 62.885 61.300 -0.251 0.000 1.347 658 I CB -0.659 37.042 38.000 -0.497 0.000 1.044 658 I HN 0.482 nan 8.210 nan 0.000 0.408 659 M N 0.685 120.195 119.600 -0.150 0.000 2.117 659 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 659 M C 2.408 178.663 176.300 -0.074 0.000 1.065 659 M CA 1.804 57.069 55.300 -0.058 0.000 1.114 659 M CB -0.254 32.354 32.600 0.013 0.000 1.361 659 M HN 0.051 nan 8.290 nan 0.000 0.408 660 K N -0.277 120.050 120.400 -0.123 0.000 2.063 660 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 660 K C 1.693 178.191 176.600 -0.170 0.000 1.048 660 K CA 2.037 58.239 56.287 -0.143 0.000 0.928 660 K CB -0.170 32.220 32.500 -0.183 0.000 0.713 660 K HN 0.372 nan 8.250 nan 0.000 0.442 661 S N 0.643 116.199 115.700 -0.240 0.000 2.383 661 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 661 S C 2.225 176.767 174.600 -0.096 0.000 1.026 661 S CA 1.213 59.301 58.200 -0.188 0.000 0.981 661 S CB -0.421 62.654 63.200 -0.207 0.000 0.818 661 S HN 0.416 nan 8.310 nan 0.000 0.472 662 C N 1.891 121.145 119.300 -0.077 0.000 2.413 662 C HA -0.038 4.422 4.460 -0.000 0.000 0.276 662 C C 3.073 178.043 174.990 -0.034 0.000 1.248 662 C CA 0.525 59.521 59.018 -0.037 0.000 1.742 662 C CB -1.574 26.155 27.740 -0.018 0.000 2.017 662 C HN 0.680 nan 8.230 nan 0.000 0.481 663 A N 0.482 123.277 122.820 -0.042 0.000 1.865 663 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 663 A C 2.106 179.666 177.584 -0.039 0.000 1.191 663 A CA 1.610 53.624 52.037 -0.037 0.000 0.623 663 A CB -0.711 18.265 19.000 -0.039 0.000 0.826 663 A HN 0.615 nan 8.150 nan 0.000 0.444 664 L N 0.402 121.594 121.223 -0.051 0.000 2.201 664 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 664 L C 2.843 179.691 176.870 -0.037 0.000 1.105 664 L CA 1.198 56.010 54.840 -0.046 0.000 0.775 664 L CB -0.508 41.516 42.059 -0.058 0.000 0.913 664 L HN 0.665 nan 8.230 nan 0.000 0.440 665 S N 1.208 116.887 115.700 -0.036 0.000 2.288 665 S HA -0.054 4.415 4.470 -0.000 0.000 0.191 665 S C 1.155 175.743 174.600 -0.020 0.000 1.028 665 S CA 0.792 58.976 58.200 -0.027 0.000 1.030 665 S CB -0.337 62.851 63.200 -0.020 0.000 0.932 665 S HN 0.518 nan 8.310 nan 0.000 0.463 666 N N 0.761 119.454 118.700 -0.012 0.000 2.387 666 N HA 0.130 4.870 4.740 -0.000 0.000 0.259 666 N C 0.271 175.776 175.510 -0.008 0.000 1.369 666 N CA 0.196 53.242 53.050 -0.007 0.000 0.867 666 N CB -0.188 38.301 38.487 0.003 0.000 1.341 666 N HN 1.046 nan 8.380 nan 0.000 0.495 667 V N -1.478 118.428 119.914 -0.014 0.000 4.931 667 V HA -0.372 3.748 4.120 -0.000 0.000 0.254 667 V C 0.319 176.406 176.094 -0.012 0.000 0.620 667 V CA 1.162 63.452 62.300 -0.016 0.000 0.715 667 V CB -2.770 29.041 31.823 -0.020 0.000 0.589 667 V HN 0.675 nan 8.190 nan 0.000 0.982 668 K N -0.133 120.264 120.400 -0.006 0.000 2.485 668 K HA 0.324 4.643 4.320 -0.000 0.000 0.277 668 K C 0.290 176.887 176.600 -0.005 0.000 0.990 668 K CA -0.388 55.897 56.287 -0.003 0.000 0.994 668 K CB 0.565 33.068 32.500 0.006 0.000 0.906 668 K HN 0.588 nan 8.250 nan 0.000 0.488 669 K N 0.988 121.381 120.400 -0.013 0.000 2.469 669 K HA 0.071 4.391 4.320 -0.000 0.000 0.274 669 K C -0.473 176.132 176.600 0.008 0.000 0.983 669 K CA -0.152 56.127 56.287 -0.014 0.000 0.974 669 K CB 0.922 33.396 32.500 -0.043 0.000 0.913 669 K HN 0.411 nan 8.250 nan 0.000 0.493 670 V N 1.492 121.439 119.914 0.056 0.000 2.841 670 V HA 0.401 4.520 4.120 -0.000 0.000 0.310 670 V C -1.379 174.834 176.094 0.199 0.000 1.090 670 V CA -0.411 61.953 62.300 0.106 0.000 0.930 670 V CB 2.440 34.335 31.823 0.120 0.000 1.014 670 V HN 0.827 nan 8.190 nan 0.000 0.425 671 S N 6.451 122.218 115.700 0.111 0.000 2.542 671 S HA 0.801 5.271 4.470 -0.000 0.000 0.293 671 S C -1.110 173.481 174.600 -0.014 0.000 1.089 671 S CA -0.625 57.633 58.200 0.096 0.000 0.961 671 S CB 1.701 64.921 63.200 0.033 0.000 1.062 671 S HN 0.654 nan 8.310 nan 0.000 0.483 672 L N 2.266 123.350 121.223 -0.233 0.000 2.406 672 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 672 L C -0.647 176.140 176.870 -0.138 0.000 0.980 672 L CA -0.449 54.272 54.840 -0.198 0.000 0.831 672 L CB 1.730 43.479 42.059 -0.517 0.000 1.253 672 L HN 0.529 nan 8.230 nan 0.000 0.406 673 E N 5.537 125.725 120.200 -0.020 0.000 2.149 673 E HA 0.485 4.835 4.350 -0.000 0.000 0.255 673 E C -0.629 175.953 176.600 -0.031 0.000 0.888 673 E CA -0.219 56.176 56.400 -0.008 0.000 0.742 673 E CB 2.145 31.890 29.700 0.075 0.000 1.164 673 E HN 0.495 nan 8.360 nan 0.000 0.422 674 L N 0.081 121.298 121.223 -0.010 0.000 2.793 674 L HA 0.602 4.942 4.340 -0.000 0.000 0.242 674 L C 1.284 178.128 176.870 -0.043 0.000 1.315 674 L CA -1.188 53.661 54.840 0.016 0.000 1.263 674 L CB -0.027 42.086 42.059 0.091 0.000 2.076 674 L HN 0.386 nan 8.230 nan 0.000 0.575 675 G N -1.325 107.442 108.800 -0.055 0.000 2.683 675 G HA2 0.456 4.415 3.960 -0.000 0.000 0.260 675 G HA3 0.456 4.415 3.960 -0.000 0.000 0.260 675 G C -0.431 174.224 174.900 -0.408 0.000 1.238 675 G CA 0.274 45.183 45.100 -0.319 0.000 0.934 675 G HN 0.770 nan 8.290 nan 0.000 0.534 676 G N -1.400 107.042 108.800 -0.597 0.000 2.660 676 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 676 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 676 G C -1.193 173.391 174.900 -0.526 0.000 1.369 676 G CA -0.659 44.173 45.100 -0.447 0.000 0.912 676 G HN 0.553 nan 8.290 nan 0.000 0.479 677 K N 0.759 121.052 120.400 -0.179 0.000 2.920 677 K HA 0.444 4.764 4.320 -0.000 0.000 0.175 677 K C -0.263 176.389 176.600 0.087 0.000 1.099 677 K CA -0.387 55.897 56.287 -0.006 0.000 0.939 677 K CB 0.296 32.899 32.500 0.172 0.000 1.148 677 K HN 0.326 nan 8.250 nan 0.000 0.613 678 S N 4.174 119.918 115.700 0.073 0.000 2.505 678 S HA 0.345 4.814 4.470 -0.000 0.000 0.276 678 S C -2.418 172.263 174.600 0.135 0.000 1.274 678 S CA -0.938 57.334 58.200 0.120 0.000 1.053 678 S CB 0.692 63.998 63.200 0.176 0.000 0.919 678 S HN 0.424 nan 8.310 nan 0.000 0.490 679 P HA 0.360 nan 4.420 nan 0.000 0.290 679 P C -1.155 176.232 177.300 0.145 0.000 1.276 679 P CA -0.768 62.450 63.100 0.196 0.000 0.808 679 P CB 0.981 32.839 31.700 0.264 0.000 0.966 680 L N 4.807 126.073 121.223 0.071 0.000 2.319 680 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 680 L C -0.914 175.899 176.870 -0.094 0.000 1.005 680 L CA -0.672 54.127 54.840 -0.068 0.000 0.828 680 L CB 0.661 42.560 42.059 -0.266 0.000 1.227 680 L HN 0.231 nan 8.230 nan 0.000 0.415 681 I N 6.526 127.007 120.570 -0.149 0.000 2.321 681 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 681 I C -0.438 175.527 176.117 -0.253 0.000 0.998 681 I CA -0.244 60.916 61.300 -0.234 0.000 1.227 681 I CB 1.200 38.970 38.000 -0.383 0.000 1.368 681 I HN 0.508 nan 8.210 nan 0.000 0.466 682 I N 6.756 127.220 120.570 -0.177 0.000 2.390 682 I HA 0.319 4.488 4.170 -0.000 0.000 0.283 682 I C -0.471 175.679 176.117 0.054 0.000 1.016 682 I CA -0.407 60.865 61.300 -0.046 0.000 1.151 682 I CB 0.754 38.653 38.000 -0.167 0.000 1.293 682 I HN 0.341 nan 8.210 nan 0.000 0.458 683 F N 3.282 123.399 119.950 0.279 0.000 2.380 683 F HA 0.326 4.853 4.527 -0.000 0.000 0.325 683 F C 1.576 177.462 175.800 0.143 0.000 1.136 683 F CA -0.055 58.106 58.000 0.268 0.000 1.171 683 F CB 1.203 40.353 39.000 0.250 0.000 1.230 683 F HN 0.513 nan 8.300 nan 0.000 0.554 684 A N 0.772 123.757 122.820 0.275 0.000 2.070 684 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 684 A C 1.520 179.205 177.584 0.168 0.000 1.159 684 A CA 1.618 53.748 52.037 0.155 0.000 0.656 684 A CB -0.911 18.140 19.000 0.086 0.000 0.800 684 A HN 0.775 nan 8.150 nan 0.000 0.453 685 D N -0.365 120.157 120.400 0.202 0.000 2.319 685 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 685 D C 0.829 177.224 176.300 0.157 0.000 1.094 685 D CA 0.245 54.333 54.000 0.146 0.000 0.856 685 D CB -1.711 39.149 40.800 0.100 0.000 0.915 685 D HN 0.516 nan 8.370 nan 0.000 0.517 686 C N -0.617 118.808 119.300 0.209 0.000 2.563 686 C HA 0.425 4.885 4.460 -0.000 0.000 0.358 686 C C 0.665 175.738 174.990 0.138 0.000 1.336 686 C CA -1.239 57.899 59.018 0.200 0.000 2.454 686 C CB 0.850 28.764 27.740 0.290 0.000 2.448 686 C HN 0.244 nan 8.230 nan 0.000 0.670 687 D N 1.021 121.480 120.400 0.098 0.000 2.344 687 D HA 0.077 4.717 4.640 -0.000 0.000 0.253 687 D C 0.703 177.055 176.300 0.087 0.000 1.255 687 D CA -0.150 53.890 54.000 0.066 0.000 0.894 687 D CB 0.561 41.375 40.800 0.024 0.000 1.067 687 D HN 0.658 nan 8.370 nan 0.000 0.492 688 L N 5.616 126.904 121.223 0.109 0.000 2.017 688 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 688 L C 1.652 178.599 176.870 0.128 0.000 1.073 688 L CA 1.562 56.495 54.840 0.155 0.000 0.745 688 L CB -0.575 41.571 42.059 0.145 0.000 0.894 688 L HN 0.379 nan 8.230 nan 0.000 0.432 689 N N -0.134 118.607 118.700 0.069 0.000 2.223 689 N HA -0.169 4.570 4.740 -0.000 0.000 0.185 689 N C 1.749 177.274 175.510 0.024 0.000 1.016 689 N CA 1.212 54.284 53.050 0.037 0.000 0.863 689 N CB -0.124 38.375 38.487 0.020 0.000 0.983 689 N HN 0.461 nan 8.380 nan 0.000 0.429 690 K N 0.702 121.106 120.400 0.007 0.000 2.103 690 K HA 0.081 4.400 4.320 -0.000 0.000 0.204 690 K C 2.059 178.610 176.600 -0.082 0.000 1.052 690 K CA 0.937 57.194 56.287 -0.050 0.000 0.945 690 K CB -0.054 32.391 32.500 -0.091 0.000 0.722 690 K HN 0.083 nan 8.250 nan 0.000 0.443 691 A N 1.143 123.962 122.820 -0.001 0.000 1.940 691 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 691 A C 2.348 180.185 177.584 0.421 0.000 1.176 691 A CA 1.426 53.580 52.037 0.194 0.000 0.631 691 A CB -0.646 18.629 19.000 0.458 0.000 0.814 691 A HN 0.065 nan 8.150 nan 0.000 0.446 692 V N -0.058 120.004 119.914 0.247 0.000 2.307 692 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 692 V C 2.763 178.891 176.094 0.056 0.000 1.045 692 V CA 2.007 64.326 62.300 0.031 0.000 1.024 692 V CB -0.724 31.014 31.823 -0.143 0.000 0.651 692 V HN 0.546 nan 8.190 nan 0.000 0.449 693 Q N -1.002 118.828 119.800 0.050 0.000 2.020 693 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 693 Q C 2.268 178.318 176.000 0.084 0.000 0.982 693 Q CA 1.384 57.219 55.803 0.052 0.000 0.838 693 Q CB -0.425 28.327 28.738 0.024 0.000 0.899 693 Q HN 0.439 nan 8.270 nan 0.000 0.423 694 M N -0.367 119.272 119.600 0.065 0.000 2.175 694 M HA -0.022 4.457 4.480 -0.000 0.000 0.264 694 M C 2.160 178.624 176.300 0.274 0.000 1.063 694 M CA 1.352 56.720 55.300 0.113 0.000 1.119 694 M CB -1.501 31.047 32.600 -0.087 0.000 1.377 694 M HN 0.258 nan 8.290 nan 0.000 0.415 695 G N -0.340 108.698 108.800 0.397 0.000 2.418 695 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 695 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 695 G C 1.675 176.617 174.900 0.070 0.000 1.158 695 G CA 0.555 45.854 45.100 0.332 0.000 0.771 695 G HN 0.353 nan 8.290 nan 0.000 0.545 696 M N 0.526 120.173 119.600 0.078 0.000 2.117 696 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 696 M C 2.855 179.168 176.300 0.022 0.000 1.065 696 M CA 1.417 56.731 55.300 0.023 0.000 1.114 696 M CB -0.200 32.539 32.600 0.232 0.000 1.361 696 M HN 0.321 nan 8.290 nan 0.000 0.408 697 S N 0.143 115.913 115.700 0.116 0.000 2.382 697 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 697 S C 1.970 176.612 174.600 0.071 0.000 1.027 697 S CA 1.806 60.107 58.200 0.168 0.000 0.991 697 S CB -0.313 62.980 63.200 0.156 0.000 0.823 697 S HN 0.643 nan 8.310 nan 0.000 0.469 698 S N 0.098 115.743 115.700 -0.091 0.000 2.440 698 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 698 S C 1.623 176.057 174.600 -0.276 0.000 1.010 698 S CA 1.324 59.304 58.200 -0.367 0.000 0.972 698 S CB -0.379 62.241 63.200 -0.966 0.000 0.774 698 S HN 0.365 nan 8.310 nan 0.000 0.501 699 V N -0.435 119.296 119.914 -0.305 0.000 2.627 699 V HA 0.250 4.370 4.120 -0.000 0.000 0.239 699 V C 1.810 177.797 176.094 -0.179 0.000 1.077 699 V CA 0.783 62.858 62.300 -0.375 0.000 1.103 699 V CB -0.655 30.711 31.823 -0.762 0.000 0.802 699 V HN 0.450 nan 8.190 nan 0.000 0.482 700 F N -0.637 119.384 119.950 0.117 0.000 2.743 700 F HA 0.278 4.805 4.527 -0.000 0.000 0.297 700 F C 0.961 176.874 175.800 0.187 0.000 1.131 700 F CA -1.179 56.903 58.000 0.136 0.000 1.426 700 F CB -0.727 38.328 39.000 0.093 0.000 1.116 700 F HN 0.036 nan 8.300 nan 0.000 0.583 701 F N 2.284 122.352 119.950 0.196 0.000 2.623 701 F HA 0.013 4.540 4.527 -0.000 0.000 0.383 701 F C 1.243 177.118 175.800 0.126 0.000 1.077 701 F CA -0.104 57.995 58.000 0.165 0.000 1.268 701 F CB -0.001 39.083 39.000 0.140 0.000 1.053 701 F HN 0.129 nan 8.300 nan 0.000 0.571 702 N N 4.213 122.661 118.700 -0.420 0.000 2.725 702 N HA -0.303 4.437 4.740 -0.000 0.000 0.251 702 N C 0.226 175.655 175.510 -0.135 0.000 1.031 702 N CA 1.239 54.115 53.050 -0.288 0.000 0.720 702 N CB -0.531 37.792 38.487 -0.273 0.000 0.930 702 N HN 0.734 nan 8.380 nan 0.000 0.543 703 K N -2.181 118.211 120.400 -0.012 0.000 2.975 703 K HA -0.258 4.062 4.320 -0.000 0.000 0.257 703 K C 0.951 177.620 176.600 0.115 0.000 1.005 703 K CA 1.932 58.278 56.287 0.097 0.000 0.738 703 K CB -2.386 30.029 32.500 -0.141 0.000 1.236 703 K HN 1.416 nan 8.250 nan 0.000 0.483 704 G N -0.227 108.632 108.800 0.097 0.000 2.189 704 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.267 704 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.267 704 G C -0.027 174.689 174.900 -0.307 0.000 0.975 704 G CA 0.765 45.864 45.100 -0.001 0.000 0.644 704 G HN 0.639 nan 8.290 nan 0.000 0.537 705 E N 0.880 120.808 120.200 -0.454 0.000 1.972 705 E HA 0.291 4.640 4.350 -0.000 0.000 0.292 705 E C 0.140 176.118 176.600 -1.037 0.000 1.193 705 E CA -0.144 55.608 56.400 -1.081 0.000 1.228 705 E CB -0.080 29.255 29.700 -0.609 0.000 1.167 705 E HN 0.489 nan 8.360 nan 0.000 0.479 706 N N 1.722 119.922 118.700 -0.833 0.000 2.599 706 N HA 0.041 4.780 4.740 -0.000 0.000 0.283 706 N C 0.471 176.104 175.510 0.206 0.000 1.160 706 N CA -0.566 52.434 53.050 -0.083 0.000 0.869 706 N CB 0.759 39.335 38.487 0.148 0.000 1.448 706 N HN 0.267 nan 8.380 nan 0.000 0.535 707 C N 2.371 121.915 119.300 0.406 0.000 2.410 707 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 707 C C 2.088 177.269 174.990 0.319 0.000 1.318 707 C CA 0.060 59.319 59.018 0.401 0.000 1.776 707 C CB -1.707 26.218 27.740 0.308 0.000 1.942 707 C HN 0.812 nan 8.230 nan 0.000 0.508 708 I N 0.019 120.816 120.570 0.379 0.000 3.875 708 I HA 0.436 4.606 4.170 -0.000 0.000 0.329 708 I C 1.167 177.539 176.117 0.425 0.000 1.295 708 I CA -0.272 61.260 61.300 0.386 0.000 1.129 708 I CB -0.676 37.622 38.000 0.496 0.000 1.008 708 I HN 0.081 nan 8.210 nan 0.000 0.413 709 A N 2.030 125.035 122.820 0.308 0.000 2.587 709 A HA 0.472 4.792 4.320 -0.000 0.000 0.233 709 A C 0.874 178.546 177.584 0.146 0.000 1.049 709 A CA 0.347 52.508 52.037 0.208 0.000 0.754 709 A CB -0.076 18.979 19.000 0.090 0.000 0.977 709 A HN 0.642 nan 8.150 nan 0.000 0.509 710 A N 2.127 124.899 122.820 -0.079 0.000 2.444 710 A HA 0.472 4.792 4.320 -0.000 0.000 0.273 710 A C 1.297 178.830 177.584 -0.085 0.000 1.136 710 A CA 0.231 52.188 52.037 -0.133 0.000 0.799 710 A CB -0.276 18.457 19.000 -0.446 0.000 1.081 710 A HN 1.627 nan 8.150 nan 0.000 0.509 711 G N 2.320 111.108 108.800 -0.020 0.000 2.986 711 G HA2 0.276 4.236 3.960 -0.000 0.000 0.213 711 G HA3 0.276 4.236 3.960 -0.000 0.000 0.213 711 G C 0.636 175.508 174.900 -0.046 0.000 1.156 711 G CA -0.154 44.933 45.100 -0.020 0.000 0.763 711 G HN 0.684 nan 8.290 nan 0.000 0.547 712 R N -0.672 119.776 120.500 -0.087 0.000 2.584 712 R HA 0.468 4.808 4.340 -0.000 0.000 0.276 712 R C -1.986 174.161 176.300 -0.256 0.000 1.046 712 R CA -0.782 55.183 56.100 -0.224 0.000 0.906 712 R CB 1.974 32.064 30.300 -0.349 0.000 1.215 712 R HN -0.028 nan 8.270 nan 0.000 0.449 713 L N 3.343 124.380 121.223 -0.309 0.000 2.305 713 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 713 L C -0.969 175.699 176.870 -0.336 0.000 1.013 713 L CA -0.099 54.589 54.840 -0.253 0.000 0.819 713 L CB 0.920 42.874 42.059 -0.174 0.000 1.227 713 L HN 0.456 nan 8.230 nan 0.000 0.417 714 F N 3.442 123.331 119.950 -0.101 0.000 2.385 714 F HA 0.551 5.078 4.527 -0.000 0.000 0.360 714 F C 0.102 175.967 175.800 0.109 0.000 1.122 714 F CA -0.768 57.238 58.000 0.010 0.000 1.090 714 F CB 1.272 40.189 39.000 -0.137 0.000 1.150 714 F HN 0.035 nan 8.300 nan 0.000 0.472 715 V N 2.985 123.058 119.914 0.265 0.000 2.448 715 V HA 0.234 4.353 4.120 -0.000 0.000 0.295 715 V C 0.051 176.032 176.094 -0.188 0.000 1.025 715 V CA -1.212 61.096 62.300 0.013 0.000 0.859 715 V CB 1.593 33.282 31.823 -0.225 0.000 0.988 715 V HN 0.682 nan 8.190 nan 0.000 0.431 716 E N 2.945 122.794 120.200 -0.586 0.000 2.413 716 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 716 E C 0.983 177.328 176.600 -0.426 0.000 1.015 716 E CA -0.027 55.714 56.400 -1.098 0.000 0.916 716 E CB 0.646 29.873 29.700 -0.788 0.000 0.947 716 E HN 0.719 nan 8.360 nan 0.000 0.440 717 E N 1.763 121.734 120.200 -0.381 0.000 2.086 717 E HA -0.253 4.096 4.350 -0.000 0.000 0.200 717 E C 1.855 178.423 176.600 -0.054 0.000 1.012 717 E CA 1.944 58.248 56.400 -0.160 0.000 0.812 717 E CB -0.121 29.499 29.700 -0.133 0.000 0.743 717 E HN 0.637 nan 8.360 nan 0.000 0.453 718 S N 0.382 116.046 115.700 -0.059 0.000 2.442 718 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 718 S C 1.993 176.614 174.600 0.035 0.000 1.007 718 S CA 1.276 59.474 58.200 -0.002 0.000 0.965 718 S CB -0.623 62.577 63.200 -0.000 0.000 0.773 718 S HN 0.450 nan 8.310 nan 0.000 0.504 719 I N -2.802 117.791 120.570 0.038 0.000 4.082 719 I HA 0.321 4.491 4.170 -0.000 0.000 0.337 719 I C 2.168 178.368 176.117 0.138 0.000 1.352 719 I CA -0.243 61.109 61.300 0.087 0.000 1.097 719 I CB -0.524 37.531 38.000 0.093 0.000 1.048 719 I HN 0.146 nan 8.210 nan 0.000 0.393 720 H N 3.028 122.113 119.070 0.025 0.000 2.290 720 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 720 H C 1.335 176.747 175.328 0.140 0.000 1.087 720 H CA 2.559 58.645 56.048 0.063 0.000 1.291 720 H CB 0.129 29.895 29.762 0.007 0.000 1.369 720 H HN 0.367 nan 8.280 nan 0.000 0.492 721 N N 0.707 119.525 118.700 0.198 0.000 2.188 721 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 721 N C 2.152 177.697 175.510 0.058 0.000 1.018 721 N CA 0.809 53.935 53.050 0.127 0.000 0.858 721 N CB -0.487 38.092 38.487 0.153 0.000 0.989 721 N HN 0.555 nan 8.380 nan 0.000 0.426 722 Q N -0.462 119.386 119.800 0.081 0.000 2.079 722 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 722 Q C 1.851 177.890 176.000 0.064 0.000 0.974 722 Q CA 0.937 56.779 55.803 0.065 0.000 0.840 722 Q CB -0.148 28.637 28.738 0.077 0.000 0.898 722 Q HN 0.335 nan 8.270 nan 0.000 0.430 723 F N 0.198 120.125 119.950 -0.039 0.000 2.069 723 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 723 F C 1.897 177.652 175.800 -0.075 0.000 1.113 723 F CA 1.563 59.537 58.000 -0.043 0.000 1.214 723 F CB -0.300 38.672 39.000 -0.046 0.000 0.978 723 F HN -0.103 nan 8.300 nan 0.000 0.474 724 V N 0.382 120.281 119.914 -0.026 0.000 2.343 724 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 724 V C 2.297 178.316 176.094 -0.125 0.000 1.051 724 V CA 2.273 64.506 62.300 -0.111 0.000 1.036 724 V CB -0.922 30.828 31.823 -0.120 0.000 0.654 724 V HN 0.415 nan 8.190 nan 0.000 0.451 725 Q N -0.144 119.607 119.800 -0.081 0.000 2.061 725 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 725 Q C 2.381 178.323 176.000 -0.097 0.000 0.984 725 Q CA 1.845 57.609 55.803 -0.064 0.000 0.846 725 Q CB -0.229 28.491 28.738 -0.030 0.000 0.902 725 Q HN 0.592 nan 8.270 nan 0.000 0.421 726 K N -0.175 120.148 120.400 -0.129 0.000 2.057 726 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 726 K C 2.085 178.570 176.600 -0.192 0.000 1.049 726 K CA 1.283 57.482 56.287 -0.146 0.000 0.931 726 K CB -0.126 32.285 32.500 -0.147 0.000 0.714 726 K HN 0.023 nan 8.250 nan 0.000 0.440 727 V N 0.970 120.701 119.914 -0.305 0.000 2.295 727 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 727 V C 2.252 178.278 176.094 -0.114 0.000 1.049 727 V CA 1.584 63.736 62.300 -0.247 0.000 1.024 727 V CB -0.316 31.308 31.823 -0.331 0.000 0.648 727 V HN 0.096 nan 8.190 nan 0.000 0.447 728 V N -0.212 119.638 119.914 -0.105 0.000 2.332 728 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 728 V C 2.403 178.449 176.094 -0.080 0.000 1.055 728 V CA 2.265 64.517 62.300 -0.079 0.000 1.038 728 V CB -0.723 31.060 31.823 -0.067 0.000 0.651 728 V HN 0.626 nan 8.190 nan 0.000 0.450 729 E N -0.372 119.782 120.200 -0.077 0.000 2.070 729 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 729 E C 2.341 178.901 176.600 -0.066 0.000 1.004 729 E CA 1.476 57.836 56.400 -0.066 0.000 0.805 729 E CB -0.135 29.529 29.700 -0.058 0.000 0.744 729 E HN 0.573 nan 8.360 nan 0.000 0.451 730 E N 0.302 120.461 120.200 -0.068 0.000 2.107 730 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 730 E C 2.341 178.897 176.600 -0.073 0.000 0.982 730 E CA 0.492 56.859 56.400 -0.055 0.000 0.809 730 E CB -0.316 29.361 29.700 -0.039 0.000 0.756 730 E HN 0.114 nan 8.360 nan 0.000 0.459 731 V N 1.839 121.696 119.914 -0.094 0.000 2.332 731 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 731 V C 2.056 178.046 176.094 -0.173 0.000 1.055 731 V CA 1.920 64.114 62.300 -0.177 0.000 1.038 731 V CB -0.465 31.245 31.823 -0.188 0.000 0.651 731 V HN 0.282 nan 8.190 nan 0.000 0.450 732 E N -0.409 119.716 120.200 -0.124 0.000 2.268 732 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 732 E C 2.010 178.554 176.600 -0.093 0.000 0.995 732 E CA 0.753 57.088 56.400 -0.109 0.000 0.836 732 E CB -0.081 29.567 29.700 -0.086 0.000 0.763 732 E HN 0.586 nan 8.360 nan 0.000 0.491 733 K N 0.004 120.354 120.400 -0.083 0.000 2.426 733 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 733 K C 0.421 176.982 176.600 -0.064 0.000 1.028 733 K CA 0.073 56.322 56.287 -0.063 0.000 1.047 733 K CB 0.207 32.679 32.500 -0.046 0.000 0.821 733 K HN 0.084 nan 8.250 nan 0.000 0.513 734 M N 1.710 121.254 119.600 -0.094 0.000 2.219 734 M HA 0.048 4.528 4.480 -0.000 0.000 0.353 734 M C 0.217 176.478 176.300 -0.065 0.000 1.304 734 M CA 0.115 55.362 55.300 -0.088 0.000 1.115 734 M CB 0.531 33.030 32.600 -0.169 0.000 1.664 734 M HN -0.282 nan 8.290 nan 0.000 0.459 735 K N 5.007 125.392 120.400 -0.025 0.000 2.262 735 K HA 0.452 4.771 4.320 -0.000 0.000 0.282 735 K C -1.026 175.588 176.600 0.025 0.000 1.066 735 K CA -0.134 56.144 56.287 -0.015 0.000 0.901 735 K CB 0.187 32.682 32.500 -0.009 0.000 1.089 735 K HN 0.647 nan 8.250 nan 0.000 0.476 736 I N 2.756 123.331 120.570 0.008 0.000 2.353 736 I HA 0.491 4.660 4.170 -0.000 0.000 0.293 736 I C 0.888 176.971 176.117 -0.057 0.000 0.992 736 I CA -0.199 61.138 61.300 0.060 0.000 1.268 736 I CB 1.656 39.688 38.000 0.053 0.000 1.387 736 I HN 0.717 nan 8.210 nan 0.000 0.478 737 G N 4.781 113.592 108.800 0.018 0.000 2.325 737 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.295 737 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.295 737 G C -1.437 173.578 174.900 0.191 0.000 1.274 737 G CA -0.839 44.215 45.100 -0.078 0.000 0.857 737 G HN 0.510 nan 8.290 nan 0.000 0.499 738 N N 1.533 120.297 118.700 0.107 0.000 2.359 738 N HA 0.095 4.835 4.740 -0.000 0.000 0.261 738 N C -0.826 174.742 175.510 0.097 0.000 1.267 738 N CA -0.798 52.338 53.050 0.144 0.000 0.864 738 N CB 1.576 40.091 38.487 0.048 0.000 1.063 738 N HN 0.113 nan 8.380 nan 0.000 0.474 739 P HA -0.140 nan 4.420 nan 0.000 0.220 739 P C 1.245 178.581 177.300 0.059 0.000 1.144 739 P CA 1.162 64.288 63.100 0.044 0.000 0.800 739 P CB 0.298 31.999 31.700 0.002 0.000 0.772 740 L N -1.161 120.076 121.223 0.023 0.000 2.446 740 L HA 0.067 4.407 4.340 -0.000 0.000 0.219 740 L C 1.132 177.990 176.870 -0.020 0.000 1.116 740 L CA 0.286 55.110 54.840 -0.027 0.000 0.844 740 L CB -0.567 41.437 42.059 -0.092 0.000 0.970 740 L HN -0.103 nan 8.230 nan 0.000 0.457 741 E N 1.284 121.486 120.200 0.003 0.000 2.366 741 E HA 0.011 4.361 4.350 -0.000 0.000 0.266 741 E C 0.675 177.291 176.600 0.027 0.000 1.015 741 E CA -0.071 56.330 56.400 0.002 0.000 0.906 741 E CB 0.809 30.507 29.700 -0.003 0.000 0.979 741 E HN 0.103 nan 8.360 nan 0.000 0.443 742 R N 2.026 122.542 120.500 0.026 0.000 2.280 742 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 742 R C 0.767 177.093 176.300 0.042 0.000 1.043 742 R CA 0.679 56.810 56.100 0.052 0.000 1.006 742 R CB -0.093 30.237 30.300 0.049 0.000 0.885 742 R HN 0.497 nan 8.270 nan 0.000 0.467 743 D N -0.934 119.481 120.400 0.025 0.000 2.349 743 D HA -0.007 4.633 4.640 -0.000 0.000 0.214 743 D C -0.123 176.190 176.300 0.022 0.000 1.063 743 D CA -0.119 53.893 54.000 0.020 0.000 0.847 743 D CB -0.238 40.566 40.800 0.007 0.000 0.933 743 D HN -0.264 nan 8.370 nan 0.000 0.513 744 T N 1.049 115.620 114.554 0.029 0.000 2.867 744 T HA 0.076 4.426 4.350 -0.000 0.000 0.297 744 T C 0.820 175.547 174.700 0.044 0.000 0.989 744 T CA 0.145 62.268 62.100 0.039 0.000 1.159 744 T CB 0.672 69.571 68.868 0.051 0.000 0.928 744 T HN 0.165 nan 8.240 nan 0.000 0.538 745 N N 0.924 119.658 118.700 0.056 0.000 2.454 745 N HA 0.040 4.780 4.740 -0.000 0.000 0.177 745 N C 0.119 175.696 175.510 0.112 0.000 1.049 745 N CA 0.095 53.185 53.050 0.066 0.000 0.887 745 N CB 0.337 38.857 38.487 0.054 0.000 1.095 745 N HN 0.600 nan 8.380 nan 0.000 0.446 746 H N 0.126 119.204 119.070 0.015 0.000 2.800 746 H HA 0.525 5.081 4.556 -0.000 0.000 0.322 746 H C -0.086 175.309 175.328 0.112 0.000 0.979 746 H CA -0.754 55.314 56.048 0.033 0.000 1.277 746 H CB 0.578 30.340 29.762 0.001 0.000 1.484 746 H HN 0.101 nan 8.280 nan 0.000 0.512 747 G N 4.089 112.742 108.800 -0.245 0.000 2.543 747 G HA2 0.353 4.313 3.960 -0.000 0.000 0.290 747 G HA3 0.353 4.313 3.960 -0.000 0.000 0.290 747 G C -2.470 172.167 174.900 -0.438 0.000 1.310 747 G CA -1.625 43.370 45.100 -0.175 0.000 1.025 747 G HN 0.540 nan 8.290 nan 0.000 0.502 748 P HA 0.159 nan 4.420 nan 0.000 0.276 748 P C -0.627 176.399 177.300 -0.455 0.000 1.244 748 P CA -0.420 62.021 63.100 -1.098 0.000 0.801 748 P CB 0.876 31.695 31.700 -1.469 0.000 1.006 749 Q N 1.116 120.761 119.800 -0.258 0.000 2.492 749 Q HA 0.036 4.376 4.340 -0.000 0.000 0.238 749 Q C 1.348 177.297 176.000 -0.084 0.000 1.045 749 Q CA -0.037 55.713 55.803 -0.088 0.000 0.934 749 Q CB -0.003 28.726 28.738 -0.015 0.000 1.276 749 Q HN 0.526 nan 8.270 nan 0.000 0.521 750 N N 0.698 119.350 118.700 -0.080 0.000 2.120 750 N HA -0.131 4.608 4.740 -0.000 0.000 0.188 750 N C -0.012 175.470 175.510 -0.047 0.000 1.024 750 N CA 1.173 54.184 53.050 -0.064 0.000 0.852 750 N CB 0.410 38.880 38.487 -0.029 0.000 1.003 750 N HN 0.698 nan 8.380 nan 0.000 0.424 751 H N -2.774 116.143 119.070 -0.255 0.000 2.990 751 H HA 0.172 4.728 4.556 -0.000 0.000 0.336 751 H C 0.367 175.394 175.328 -0.502 0.000 1.306 751 H CA -0.585 55.278 56.048 -0.308 0.000 1.118 751 H CB 1.008 30.543 29.762 -0.380 0.000 1.856 751 H HN -0.093 nan 8.280 nan 0.000 0.538 752 E N 0.929 120.634 120.200 -0.824 0.000 2.051 752 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 752 E C 2.017 178.336 176.600 -0.468 0.000 0.991 752 E CA 1.663 57.420 56.400 -1.071 0.000 0.799 752 E CB -0.167 28.826 29.700 -1.178 0.000 0.748 752 E HN 0.625 nan 8.360 nan 0.000 0.449 753 A N 0.172 122.846 122.820 -0.243 0.000 1.978 753 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 753 A C 1.973 179.462 177.584 -0.158 0.000 1.170 753 A CA 1.979 53.947 52.037 -0.115 0.000 0.636 753 A CB -0.864 18.148 19.000 0.020 0.000 0.810 753 A HN 0.480 nan 8.150 nan 0.000 0.448 754 H N -0.637 118.127 119.070 -0.510 0.000 2.363 754 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 754 H C 1.761 176.905 175.328 -0.307 0.000 1.074 754 H CA 1.546 57.314 56.048 -0.467 0.000 1.354 754 H CB -0.327 28.931 29.762 -0.841 0.000 1.397 754 H HN 0.310 nan 8.280 nan 0.000 0.516 755 L N 0.597 121.589 121.223 -0.384 0.000 2.013 755 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 755 L C 2.191 178.938 176.870 -0.204 0.000 1.073 755 L CA 1.754 56.431 54.840 -0.271 0.000 0.753 755 L CB -0.419 41.593 42.059 -0.078 0.000 0.890 755 L HN 0.175 nan 8.230 nan 0.000 0.432 756 R N 0.146 120.556 120.500 -0.150 0.000 2.081 756 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 756 R C 2.204 178.465 176.300 -0.065 0.000 1.131 756 R CA 1.633 57.693 56.100 -0.067 0.000 0.960 756 R CB -0.688 29.581 30.300 -0.051 0.000 0.856 756 R HN 0.518 nan 8.270 nan 0.000 0.436 757 K N 0.720 121.056 120.400 -0.106 0.000 2.063 757 K HA -0.095 4.224 4.320 -0.000 0.000 0.208 757 K C 2.279 178.827 176.600 -0.088 0.000 1.048 757 K CA 1.191 57.447 56.287 -0.051 0.000 0.928 757 K CB -0.226 32.272 32.500 -0.004 0.000 0.713 757 K HN 0.154 nan 8.250 nan 0.000 0.442 758 L N 0.537 121.557 121.223 -0.339 0.000 2.093 758 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 758 L C 2.398 179.144 176.870 -0.206 0.000 1.085 758 L CA 0.669 55.196 54.840 -0.522 0.000 0.755 758 L CB -0.540 40.763 42.059 -1.260 0.000 0.904 758 L HN -0.039 nan 8.230 nan 0.000 0.435 759 V N 0.158 120.064 119.914 -0.015 0.000 2.255 759 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 759 V C 2.411 178.627 176.094 0.202 0.000 1.051 759 V CA 1.984 64.441 62.300 0.262 0.000 1.018 759 V CB -0.541 31.415 31.823 0.222 0.000 0.641 759 V HN 0.461 nan 8.190 nan 0.000 0.445 760 E N -1.030 119.246 120.200 0.126 0.000 2.085 760 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 760 E C 2.120 178.805 176.600 0.141 0.000 0.994 760 E CA 1.834 58.297 56.400 0.105 0.000 0.801 760 E CB -0.312 29.427 29.700 0.064 0.000 0.743 760 E HN 0.737 nan 8.360 nan 0.000 0.453 761 Y N 0.740 121.084 120.300 0.074 0.000 2.165 761 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 761 Y C 2.270 178.278 175.900 0.181 0.000 1.155 761 Y CA 1.443 59.627 58.100 0.140 0.000 1.164 761 Y CB -0.280 38.256 38.460 0.126 0.000 0.978 761 Y HN 0.078 nan 8.280 nan 0.000 0.513 762 C N -0.066 119.521 119.300 0.479 0.000 2.457 762 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 762 C C 2.636 177.853 174.990 0.379 0.000 1.309 762 C CA 0.592 59.958 59.018 0.579 0.000 1.735 762 C CB -0.890 27.237 27.740 0.645 0.000 1.992 762 C HN 0.571 nan 8.230 nan 0.000 0.493 763 Q N 0.877 120.814 119.800 0.229 0.000 2.061 763 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 763 Q C 2.283 178.316 176.000 0.056 0.000 0.984 763 Q CA 1.565 57.446 55.803 0.130 0.000 0.846 763 Q CB -0.484 28.304 28.738 0.084 0.000 0.902 763 Q HN 0.680 nan 8.270 nan 0.000 0.421 764 R N -0.189 120.293 120.500 -0.029 0.000 2.081 764 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 764 R C 2.292 178.501 176.300 -0.151 0.000 1.131 764 R CA 1.615 57.620 56.100 -0.158 0.000 0.960 764 R CB -0.657 29.419 30.300 -0.372 0.000 0.856 764 R HN 0.337 nan 8.270 nan 0.000 0.436 765 G N -0.325 108.362 108.800 -0.188 0.000 2.440 765 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 765 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 765 G C 1.370 176.219 174.900 -0.085 0.000 1.154 765 G CA 1.035 45.919 45.100 -0.361 0.000 0.767 765 G HN 0.246 nan 8.290 nan 0.000 0.552 766 V N 0.669 120.682 119.914 0.165 0.000 2.307 766 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 766 V C 2.661 178.807 176.094 0.087 0.000 1.045 766 V CA 2.133 64.556 62.300 0.206 0.000 1.024 766 V CB -0.402 31.554 31.823 0.221 0.000 0.651 766 V HN 0.393 nan 8.190 nan 0.000 0.449 767 K N 0.601 121.028 120.400 0.044 0.000 2.074 767 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 767 K C 2.024 178.629 176.600 0.008 0.000 1.048 767 K CA 2.097 58.393 56.287 0.016 0.000 0.926 767 K CB -0.106 32.386 32.500 -0.013 0.000 0.713 767 K HN 0.785 nan 8.250 nan 0.000 0.444 768 E N -1.488 118.704 120.200 -0.013 0.000 2.489 768 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 768 E C 0.765 177.378 176.600 0.022 0.000 1.057 768 E CA 0.611 57.011 56.400 -0.001 0.000 0.866 768 E CB 0.511 30.193 29.700 -0.029 0.000 0.916 768 E HN 0.418 nan 8.360 nan 0.000 0.500 769 G N 0.471 109.289 108.800 0.029 0.000 2.192 769 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 769 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 769 G C 0.319 175.258 174.900 0.064 0.000 0.999 769 G CA -0.231 44.901 45.100 0.054 0.000 0.659 769 G HN 0.596 nan 8.290 nan 0.000 0.503 770 A N 0.268 123.120 122.820 0.052 0.000 2.386 770 A HA 0.680 5.000 4.320 -0.000 0.000 0.248 770 A C 0.675 178.419 177.584 0.265 0.000 1.082 770 A CA 0.959 53.066 52.037 0.117 0.000 0.789 770 A CB 0.369 19.356 19.000 -0.021 0.000 1.025 770 A HN 0.712 nan 8.150 nan 0.000 0.490 771 T N 2.568 117.288 114.554 0.277 0.000 2.727 771 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 771 T C -0.087 174.742 174.700 0.216 0.000 0.942 771 T CA -0.043 62.188 62.100 0.218 0.000 0.997 771 T CB 0.110 69.065 68.868 0.146 0.000 0.917 771 T HN 0.467 nan 8.240 nan 0.000 0.487 772 L N 6.538 127.805 121.223 0.074 0.000 2.407 772 L HA 0.211 4.550 4.340 -0.000 0.000 0.282 772 L C 1.012 177.791 176.870 -0.152 0.000 1.110 772 L CA 0.456 55.137 54.840 -0.264 0.000 0.863 772 L CB 0.114 42.017 42.059 -0.259 0.000 1.207 772 L HN 0.508 nan 8.230 nan 0.000 0.454 773 V N 3.834 123.655 119.914 -0.155 0.000 2.446 773 V HA -0.018 4.101 4.120 -0.000 0.000 0.244 773 V C 0.760 176.791 176.094 -0.106 0.000 1.039 773 V CA 1.162 63.414 62.300 -0.079 0.000 1.045 773 V CB -0.119 31.685 31.823 -0.031 0.000 0.681 773 V HN 0.971 nan 8.190 nan 0.000 0.459 774 C N -2.741 116.468 119.300 -0.153 0.000 3.311 774 C HA 0.843 5.303 4.460 -0.000 0.000 0.325 774 C C 0.560 175.433 174.990 -0.195 0.000 1.352 774 C CA -0.492 58.435 59.018 -0.151 0.000 1.308 774 C CB 0.969 28.635 27.740 -0.123 0.000 1.619 774 C HN 1.200 nan 8.230 nan 0.000 0.469 775 G N 0.581 109.261 108.800 -0.201 0.000 2.539 775 G HA2 0.381 4.340 3.960 -0.000 0.000 0.256 775 G HA3 0.381 4.340 3.960 -0.000 0.000 0.256 775 G C 1.074 175.817 174.900 -0.262 0.000 1.233 775 G CA 1.849 46.795 45.100 -0.258 0.000 0.936 775 G HN 3.249 nan 8.290 nan 0.000 0.571 776 G N -1.577 107.036 108.800 -0.311 0.000 2.179 776 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.220 776 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.220 776 G C 0.128 174.957 174.900 -0.119 0.000 0.990 776 G CA 1.211 46.258 45.100 -0.088 0.000 0.646 776 G HN 1.686 nan 8.290 nan 0.000 0.517 777 N N -0.306 118.093 118.700 -0.501 0.000 2.647 777 N HA 0.408 5.148 4.740 -0.000 0.000 0.266 777 N C -0.370 174.870 175.510 -0.451 0.000 1.373 777 N CA -0.444 52.438 53.050 -0.280 0.000 0.807 777 N CB 1.546 39.980 38.487 -0.089 0.000 1.513 777 N HN 0.329 nan 8.380 nan 0.000 0.505 778 Q N 0.804 120.596 119.800 -0.013 0.000 2.315 778 Q HA 0.113 4.452 4.340 -0.000 0.000 0.289 778 Q C -0.633 175.362 176.000 -0.009 0.000 1.044 778 Q CA -0.068 55.788 55.803 0.089 0.000 0.920 778 Q CB 0.570 29.418 28.738 0.184 0.000 1.214 778 Q HN 0.300 nan 8.270 nan 0.000 0.392 779 V N 7.071 127.006 119.914 0.035 0.000 2.479 779 V HA 0.137 4.257 4.120 -0.000 0.000 0.281 779 V C -2.039 174.062 176.094 0.012 0.000 1.031 779 V CA -1.290 61.008 62.300 -0.003 0.000 1.038 779 V CB 0.554 32.383 31.823 0.011 0.000 0.981 779 V HN 0.825 nan 8.190 nan 0.000 0.478 780 P HA 0.371 nan 4.420 nan 0.000 0.269 780 P C -0.442 176.824 177.300 -0.056 0.000 1.263 780 P CA -0.070 63.017 63.100 -0.021 0.000 0.813 780 P CB 0.155 31.837 31.700 -0.030 0.000 0.868 781 R N 2.201 122.676 120.500 -0.041 0.000 3.033 781 R HA 0.527 4.867 4.340 -0.000 0.000 0.284 781 R C -3.265 173.018 176.300 -0.028 0.000 0.997 781 R CA -1.731 54.318 56.100 -0.087 0.000 0.851 781 R CB -0.842 29.326 30.300 -0.222 0.000 1.297 781 R HN -0.013 nan 8.270 nan 0.000 0.518 782 P HA 0.350 nan 4.420 nan 0.000 0.269 782 P C 0.223 177.526 177.300 0.004 0.000 1.217 782 P CA 1.360 64.439 63.100 -0.034 0.000 0.783 782 P CB 0.580 32.249 31.700 -0.051 0.000 0.898 783 G N 0.477 109.143 108.800 -0.224 0.000 2.615 783 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 783 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 783 G C -0.887 173.714 174.900 -0.497 0.000 1.339 783 G CA -0.678 44.078 45.100 -0.573 0.000 0.884 783 G HN 0.322 nan 8.290 nan 0.000 0.559 784 F N 0.401 120.338 119.950 -0.022 0.000 2.530 784 F HA 0.573 5.100 4.527 -0.000 0.000 0.318 784 F C 0.191 175.928 175.800 -0.104 0.000 1.356 784 F CA -1.156 56.819 58.000 -0.042 0.000 1.135 784 F CB 0.124 39.066 39.000 -0.096 0.000 1.315 784 F HN 0.297 nan 8.300 nan 0.000 0.549 785 F N 0.939 120.971 119.950 0.138 0.000 2.394 785 F HA 0.463 4.989 4.527 -0.000 0.000 0.340 785 F C -0.164 175.767 175.800 0.218 0.000 1.105 785 F CA -0.827 57.248 58.000 0.124 0.000 1.124 785 F CB 1.062 40.091 39.000 0.049 0.000 1.145 785 F HN 0.061 nan 8.300 nan 0.000 0.505 786 F N 2.384 122.495 119.950 0.268 0.000 2.520 786 F HA 0.407 4.934 4.527 -0.000 0.000 0.322 786 F C -0.356 175.576 175.800 0.220 0.000 1.103 786 F CA -0.860 57.258 58.000 0.197 0.000 0.926 786 F CB 1.366 40.440 39.000 0.123 0.000 1.154 786 F HN 0.433 nan 8.300 nan 0.000 0.453 787 Q N 6.159 125.647 119.800 -0.520 0.000 2.311 787 Q HA 0.216 4.556 4.340 -0.000 0.000 0.272 787 Q C -2.303 173.510 176.000 -0.311 0.000 1.012 787 Q CA -1.627 53.947 55.803 -0.383 0.000 0.891 787 Q CB 0.399 28.877 28.738 -0.434 0.000 1.201 787 Q HN 0.308 nan 8.270 nan 0.000 0.391 788 P HA -0.063 nan 4.420 nan 0.000 0.261 788 P C -1.049 176.125 177.300 -0.209 0.000 1.183 788 P CA 0.513 63.328 63.100 -0.474 0.000 0.761 788 P CB 0.631 31.715 31.700 -1.026 0.000 0.785 789 T N 2.608 117.223 114.554 0.102 0.000 2.863 789 T HA 0.515 4.864 4.350 -0.000 0.000 0.285 789 T C -0.530 174.271 174.700 0.169 0.000 1.009 789 T CA -0.468 61.678 62.100 0.077 0.000 0.989 789 T CB 1.210 70.184 68.868 0.177 0.000 1.004 789 T HN -0.044 nan 8.240 nan 0.000 0.455 790 V N 3.215 123.129 119.914 -0.001 0.000 2.525 790 V HA 0.536 4.655 4.120 -0.000 0.000 0.299 790 V C -1.223 174.818 176.094 -0.088 0.000 1.034 790 V CA -0.854 61.477 62.300 0.052 0.000 0.863 790 V CB 1.275 33.137 31.823 0.065 0.000 0.999 790 V HN 0.790 nan 8.190 nan 0.000 0.423 791 F N 2.991 123.010 119.950 0.115 0.000 2.436 791 F HA 0.718 5.245 4.527 -0.000 0.000 0.340 791 F C 0.839 176.694 175.800 0.093 0.000 1.113 791 F CA -0.242 57.817 58.000 0.099 0.000 1.022 791 F CB 2.288 41.349 39.000 0.101 0.000 1.128 791 F HN 0.618 nan 8.300 nan 0.000 0.466 792 T N -1.984 112.751 114.554 0.301 0.000 2.841 792 T HA 0.377 4.727 4.350 -0.000 0.000 0.276 792 T C -0.530 174.293 174.700 0.204 0.000 1.003 792 T CA -0.831 61.422 62.100 0.255 0.000 0.995 792 T CB 1.438 70.466 68.868 0.267 0.000 1.260 792 T HN 0.549 nan 8.240 nan 0.000 0.581 793 D N -0.592 119.896 120.400 0.147 0.000 2.772 793 D HA -0.117 4.523 4.640 -0.000 0.000 0.233 793 D C -0.318 176.012 176.300 0.050 0.000 1.143 793 D CA 0.364 54.411 54.000 0.079 0.000 0.700 793 D CB -1.806 39.046 40.800 0.086 0.000 1.076 793 D HN 0.486 nan 8.370 nan 0.000 0.430 794 V N 0.558 120.490 119.914 0.031 0.000 2.488 794 V HA 0.157 4.277 4.120 -0.000 0.000 0.277 794 V C 0.931 176.985 176.094 -0.066 0.000 1.046 794 V CA 0.100 62.373 62.300 -0.045 0.000 0.986 794 V CB 1.588 33.369 31.823 -0.070 0.000 0.989 794 V HN 0.012 nan 8.190 nan 0.000 0.475 795 E N 2.597 122.721 120.200 -0.128 0.000 2.221 795 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 795 E C -0.156 176.334 176.600 -0.183 0.000 0.933 795 E CA -0.791 55.542 56.400 -0.111 0.000 0.809 795 E CB 1.512 31.179 29.700 -0.056 0.000 1.190 795 E HN 0.587 nan 8.360 nan 0.000 0.406 796 D N 0.591 120.981 120.400 -0.016 0.000 2.221 796 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 796 D C 1.563 177.868 176.300 0.008 0.000 0.982 796 D CA 1.412 55.433 54.000 0.034 0.000 0.857 796 D CB -0.190 40.683 40.800 0.121 0.000 0.934 796 D HN 0.557 nan 8.370 nan 0.000 0.475 797 H N -1.481 117.608 119.070 0.032 0.000 2.548 797 H HA 0.207 4.762 4.556 -0.000 0.000 0.268 797 H C 0.831 176.173 175.328 0.023 0.000 0.975 797 H CA -0.142 55.921 56.048 0.026 0.000 1.195 797 H CB -0.292 29.484 29.762 0.024 0.000 1.397 797 H HN -0.003 nan 8.280 nan 0.000 0.572 798 M N 0.729 120.059 119.600 -0.450 0.000 2.248 798 M HA -0.016 4.463 4.480 -0.000 0.000 0.337 798 M C 0.937 177.186 176.300 -0.086 0.000 1.121 798 M CA -0.164 54.973 55.300 -0.271 0.000 1.155 798 M CB 0.508 32.910 32.600 -0.329 0.000 1.514 798 M HN 0.283 nan 8.290 nan 0.000 0.452 799 Y N 3.360 123.565 120.300 -0.157 0.000 2.151 799 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 799 Y C 1.797 177.584 175.900 -0.188 0.000 1.166 799 Y CA 2.432 60.445 58.100 -0.146 0.000 1.163 799 Y CB -0.151 38.203 38.460 -0.177 0.000 0.974 799 Y HN 0.711 nan 8.280 nan 0.000 0.511 800 I N -1.479 118.960 120.570 -0.219 0.000 3.111 800 I HA 0.096 4.265 4.170 -0.000 0.000 0.272 800 I C 2.048 178.081 176.117 -0.140 0.000 1.268 800 I CA 1.249 62.378 61.300 -0.286 0.000 1.467 800 I CB -0.584 37.173 38.000 -0.405 0.000 1.087 800 I HN 0.182 nan 8.210 nan 0.000 0.467 801 A N 1.351 124.083 122.820 -0.148 0.000 2.169 801 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 801 A C 2.195 179.755 177.584 -0.040 0.000 1.153 801 A CA 0.767 52.746 52.037 -0.095 0.000 0.756 801 A CB -0.201 18.738 19.000 -0.102 0.000 0.813 801 A HN 0.518 nan 8.150 nan 0.000 0.471 802 K N -0.868 119.486 120.400 -0.077 0.000 2.367 802 K HA 0.141 4.460 4.320 -0.000 0.000 0.198 802 K C 0.389 176.990 176.600 0.000 0.000 1.132 802 K CA 0.153 56.427 56.287 -0.021 0.000 0.941 802 K CB 0.448 32.924 32.500 -0.040 0.000 1.052 802 K HN 0.363 nan 8.250 nan 0.000 0.507 803 E N 2.418 122.510 120.200 -0.180 0.000 2.249 803 E HA 0.037 4.387 4.350 -0.000 0.000 0.280 803 E C -1.098 175.526 176.600 0.039 0.000 1.016 803 E CA -0.403 55.912 56.400 -0.141 0.000 0.830 803 E CB 1.136 30.468 29.700 -0.613 0.000 1.081 803 E HN 0.025 nan 8.360 nan 0.000 0.395 804 E N 2.707 122.901 120.200 -0.010 0.000 2.257 804 E HA 0.014 4.364 4.350 -0.000 0.000 0.278 804 E C 0.249 176.825 176.600 -0.040 0.000 1.049 804 E CA 0.206 56.567 56.400 -0.066 0.000 0.876 804 E CB 0.655 30.221 29.700 -0.222 0.000 1.035 804 E HN 0.682 nan 8.360 nan 0.000 0.419 805 S N 4.740 120.319 115.700 -0.201 0.000 2.406 805 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 805 S C 0.954 175.537 174.600 -0.028 0.000 1.030 805 S CA 0.259 58.138 58.200 -0.535 0.000 0.958 805 S CB -0.239 62.388 63.200 -0.956 0.000 0.811 805 S HN 0.792 nan 8.310 nan 0.000 0.489 806 F N 1.552 121.437 119.950 -0.108 0.000 3.084 806 F HA -0.061 4.466 4.527 -0.000 0.000 0.286 806 F C 0.497 176.393 175.800 0.160 0.000 0.855 806 F CA 0.456 58.468 58.000 0.020 0.000 1.091 806 F CB -1.215 37.807 39.000 0.036 0.000 1.177 806 F HN 0.573 nan 8.300 nan 0.000 0.542 807 G N -0.623 108.190 108.800 0.022 0.000 2.798 807 G HA2 0.665 4.625 3.960 -0.000 0.000 0.286 807 G HA3 0.665 4.625 3.960 -0.000 0.000 0.286 807 G C -3.009 171.938 174.900 0.078 0.000 1.389 807 G CA -0.815 44.282 45.100 -0.005 0.000 0.894 807 G HN -0.114 nan 8.290 nan 0.000 0.488 808 P HA 0.323 nan 4.420 nan 0.000 0.225 808 P C -0.736 176.863 177.300 0.498 0.000 1.813 808 P CA 0.058 63.431 63.100 0.456 0.000 1.013 808 P CB -0.391 31.637 31.700 0.547 0.000 1.961 809 I N 2.039 122.779 120.570 0.284 0.000 2.466 809 I HA 0.355 4.525 4.170 -0.000 0.000 0.279 809 I C 0.373 176.597 176.117 0.179 0.000 1.033 809 I CA -0.806 60.676 61.300 0.304 0.000 1.123 809 I CB 1.936 40.119 38.000 0.305 0.000 1.237 809 I HN 0.034 nan 8.210 nan 0.000 0.460 810 M N 7.435 127.134 119.600 0.165 0.000 2.146 810 M HA 0.485 4.965 4.480 -0.000 0.000 0.352 810 M C -1.173 175.230 176.300 0.171 0.000 1.343 810 M CA 0.095 55.420 55.300 0.043 0.000 1.115 810 M CB 0.576 33.168 32.600 -0.013 0.000 1.657 810 M HN 0.498 nan 8.290 nan 0.000 0.471 811 I N 7.487 128.116 120.570 0.097 0.000 2.464 811 I HA 0.336 4.506 4.170 -0.000 0.000 0.277 811 I C -0.913 175.198 176.117 -0.010 0.000 1.040 811 I CA -0.272 61.093 61.300 0.108 0.000 1.153 811 I CB 0.843 38.882 38.000 0.065 0.000 1.274 811 I HN 0.647 nan 8.210 nan 0.000 0.469 812 I N 4.497 125.103 120.570 0.059 0.000 2.336 812 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 812 I C 0.023 176.151 176.117 0.018 0.000 0.991 812 I CA -0.154 61.163 61.300 0.028 0.000 1.227 812 I CB 1.568 39.658 38.000 0.150 0.000 1.366 812 I HN 0.414 nan 8.210 nan 0.000 0.466 813 S N 5.427 121.068 115.700 -0.098 0.000 2.503 813 S HA 0.565 5.034 4.470 -0.000 0.000 0.301 813 S C -0.237 174.420 174.600 0.096 0.000 1.087 813 S CA -0.902 57.278 58.200 -0.034 0.000 1.042 813 S CB 1.786 64.911 63.200 -0.125 0.000 1.043 813 S HN 0.486 nan 8.310 nan 0.000 0.489 814 R N 0.965 121.488 120.500 0.039 0.000 2.615 814 R HA 0.538 4.878 4.340 -0.000 0.000 0.270 814 R C -0.551 175.880 176.300 0.219 0.000 1.081 814 R CA -0.180 55.933 56.100 0.022 0.000 1.154 814 R CB 0.337 30.524 30.300 -0.188 0.000 1.063 814 R HN 0.652 nan 8.270 nan 0.000 0.519 815 F N -1.343 118.628 119.950 0.035 0.000 2.613 815 F HA 0.721 5.248 4.527 -0.000 0.000 0.314 815 F C -0.812 174.995 175.800 0.012 0.000 1.075 815 F CA -1.668 56.350 58.000 0.029 0.000 0.945 815 F CB 1.039 40.043 39.000 0.006 0.000 1.310 815 F HN 0.514 nan 8.300 nan 0.000 0.467 816 A N 1.733 124.628 122.820 0.124 0.000 2.440 816 A HA 0.273 4.593 4.320 -0.000 0.000 0.251 816 A C -0.253 177.328 177.584 -0.006 0.000 1.089 816 A CA -0.487 51.564 52.037 0.024 0.000 0.779 816 A CB -0.271 18.775 19.000 0.078 0.000 1.022 816 A HN 0.752 nan 8.150 nan 0.000 0.492 817 D N 1.445 121.807 120.400 -0.063 0.000 2.583 817 D HA 0.249 4.889 4.640 -0.000 0.000 0.232 817 D C 1.425 177.770 176.300 0.076 0.000 1.128 817 D CA 2.175 56.162 54.000 -0.022 0.000 0.859 817 D CB 0.433 41.223 40.800 -0.017 0.000 1.169 817 D HN 1.133 nan 8.370 nan 0.000 0.481 818 G N 2.447 111.332 108.800 0.141 0.000 2.168 818 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 818 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 818 G C 0.077 175.083 174.900 0.176 0.000 0.977 818 G CA 0.680 45.868 45.100 0.147 0.000 0.659 818 G HN 0.742 nan 8.290 nan 0.000 0.533 819 D N -0.769 119.788 120.400 0.260 0.000 2.181 819 D HA 0.656 5.296 4.640 -0.000 0.000 0.248 819 D C 0.842 177.342 176.300 0.333 0.000 1.020 819 D CA -0.203 53.943 54.000 0.243 0.000 0.891 819 D CB 1.972 42.901 40.800 0.214 0.000 1.187 819 D HN 0.242 nan 8.370 nan 0.000 0.443 820 V N 1.631 121.673 119.914 0.212 0.000 3.279 820 V HA 0.031 4.150 4.120 -0.000 0.000 0.213 820 V C 1.320 177.496 176.094 0.136 0.000 1.335 820 V CA 0.218 62.656 62.300 0.229 0.000 1.317 820 V CB -0.243 31.705 31.823 0.208 0.000 1.209 820 V HN 0.547 nan 8.190 nan 0.000 0.525 821 D N 1.380 121.861 120.400 0.135 0.000 2.178 821 D HA -0.088 4.551 4.640 -0.000 0.000 0.201 821 D C 2.041 178.351 176.300 0.016 0.000 0.980 821 D CA 1.657 55.719 54.000 0.104 0.000 0.842 821 D CB -0.034 40.831 40.800 0.109 0.000 0.948 821 D HN 0.444 nan 8.370 nan 0.000 0.472 822 A N 0.404 123.232 122.820 0.014 0.000 1.872 822 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 822 A C 2.386 179.903 177.584 -0.112 0.000 1.187 822 A CA 1.083 53.110 52.037 -0.017 0.000 0.614 822 A CB -0.815 18.203 19.000 0.031 0.000 0.826 822 A HN 0.175 nan 8.150 nan 0.000 0.442 823 V N 0.080 119.877 119.914 -0.195 0.000 2.407 823 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 823 V C 2.392 178.158 176.094 -0.547 0.000 1.055 823 V CA 2.015 64.011 62.300 -0.506 0.000 1.049 823 V CB -0.466 30.765 31.823 -0.987 0.000 0.662 823 V HN 0.571 nan 8.190 nan 0.000 0.455 824 L N -0.223 120.808 121.223 -0.318 0.000 2.042 824 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 824 L C 2.699 179.442 176.870 -0.211 0.000 1.076 824 L CA 2.074 56.768 54.840 -0.242 0.000 0.749 824 L CB -0.656 41.333 42.059 -0.116 0.000 0.893 824 L HN 0.332 nan 8.230 nan 0.000 0.432 825 S N -0.439 115.169 115.700 -0.154 0.000 2.359 825 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 825 S C 2.000 176.527 174.600 -0.122 0.000 1.035 825 S CA 1.397 59.534 58.200 -0.105 0.000 1.018 825 S CB -0.253 62.910 63.200 -0.061 0.000 0.876 825 S HN 0.385 nan 8.310 nan 0.000 0.448 826 R N 1.204 121.587 120.500 -0.195 0.000 2.075 826 R HA 0.057 4.397 4.340 -0.000 0.000 0.232 826 R C 2.596 178.796 176.300 -0.167 0.000 1.126 826 R CA 1.212 57.217 56.100 -0.157 0.000 0.963 826 R CB -0.503 29.683 30.300 -0.190 0.000 0.858 826 R HN 0.397 nan 8.270 nan 0.000 0.435 827 A N 1.541 124.090 122.820 -0.451 0.000 1.933 827 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 827 A C 1.586 179.138 177.584 -0.055 0.000 1.175 827 A CA 1.351 53.229 52.037 -0.266 0.000 0.628 827 A CB -0.289 18.462 19.000 -0.416 0.000 0.814 827 A HN 0.221 nan 8.150 nan 0.000 0.444 828 N N 0.142 118.793 118.700 -0.083 0.000 2.461 828 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 828 N C 0.651 176.161 175.510 -0.000 0.000 1.134 828 N CA 0.823 53.857 53.050 -0.027 0.000 0.878 828 N CB -0.143 38.318 38.487 -0.043 0.000 0.972 828 N HN 0.391 nan 8.380 nan 0.000 0.456 829 A N 0.635 123.459 122.820 0.008 0.000 3.118 829 A HA 0.283 4.602 4.320 -0.000 0.000 0.256 829 A C 0.421 178.024 177.584 0.033 0.000 1.667 829 A CA -0.053 51.995 52.037 0.017 0.000 1.338 829 A CB -0.383 18.631 19.000 0.023 0.000 1.127 829 A HN 0.038 nan 8.150 nan 0.000 0.634 830 T N -1.537 113.031 114.554 0.023 0.000 2.894 830 T HA 0.337 4.687 4.350 -0.000 0.000 0.309 830 T C 0.094 174.757 174.700 -0.063 0.000 1.208 830 T CA -0.391 61.717 62.100 0.012 0.000 1.016 830 T CB 1.303 70.245 68.868 0.124 0.000 1.192 830 T HN 0.210 nan 8.240 nan 0.000 0.491 831 E N 1.756 121.823 120.200 -0.221 0.000 2.502 831 E HA 0.161 4.510 4.350 -0.000 0.000 0.194 831 E C -0.073 176.324 176.600 -0.338 0.000 1.062 831 E CA 0.205 56.433 56.400 -0.287 0.000 0.867 831 E CB 0.021 29.505 29.700 -0.362 0.000 0.888 831 E HN 0.515 nan 8.360 nan 0.000 0.510 832 F N 0.168 120.130 119.950 0.019 0.000 2.375 832 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 832 F C 1.527 177.335 175.800 0.012 0.000 1.176 832 F CA -0.278 57.729 58.000 0.012 0.000 1.142 832 F CB 1.041 40.044 39.000 0.005 0.000 1.275 832 F HN -0.134 nan 8.300 nan 0.000 0.544 833 G N 0.564 109.489 108.800 0.208 0.000 5.515 833 G HA2 0.214 4.174 3.960 -0.000 0.000 0.198 833 G HA3 0.214 4.174 3.960 -0.000 0.000 0.198 833 G C -0.047 174.779 174.900 -0.124 0.000 0.858 833 G CA -0.207 44.930 45.100 0.062 0.000 0.634 833 G HN 0.553 nan 8.290 nan 0.000 0.290 834 L N 0.561 121.722 121.223 -0.104 0.000 2.121 834 L HA 0.823 5.163 4.340 -0.000 0.000 0.200 834 L C 1.198 177.870 176.870 -0.331 0.000 1.077 834 L CA 2.098 56.792 54.840 -0.243 0.000 0.766 834 L CB -0.027 41.944 42.059 -0.147 0.000 0.931 834 L HN 0.399 nan 8.230 nan 0.000 0.452 835 A N -1.998 120.718 122.820 -0.174 0.000 2.504 835 A HA 0.857 5.177 4.320 -0.000 0.000 0.285 835 A C -0.882 176.667 177.584 -0.059 0.000 1.261 835 A CA 0.194 52.123 52.037 -0.181 0.000 0.741 835 A CB 1.137 20.113 19.000 -0.039 0.000 1.327 835 A HN 0.404 nan 8.150 nan 0.000 0.441 836 S N -2.107 113.570 115.700 -0.038 0.000 2.645 836 S HA 0.747 5.216 4.470 -0.000 0.000 0.268 836 S C -0.496 174.195 174.600 0.151 0.000 1.110 836 S CA -0.130 58.120 58.200 0.084 0.000 0.823 836 S CB 0.650 63.843 63.200 -0.011 0.000 1.091 836 S HN 2.454 nan 8.310 nan 0.000 0.466 837 G N -0.847 108.097 108.800 0.240 0.000 2.692 837 G HA2 0.754 4.714 3.960 -0.000 0.000 0.291 837 G HA3 0.754 4.714 3.960 -0.000 0.000 0.291 837 G C -1.887 173.066 174.900 0.088 0.000 1.423 837 G CA -0.381 44.878 45.100 0.264 0.000 0.843 837 G HN 1.654 nan 8.290 nan 0.000 0.486 838 V N 0.419 120.415 119.914 0.136 0.000 2.733 838 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 838 V C -1.765 174.560 176.094 0.385 0.000 1.084 838 V CA -0.992 61.401 62.300 0.154 0.000 0.905 838 V CB 1.500 33.463 31.823 0.234 0.000 1.010 838 V HN 0.556 nan 8.190 nan 0.000 0.424 839 F N 4.387 124.491 119.950 0.256 0.000 2.426 839 F HA 0.856 5.383 4.527 -0.000 0.000 0.348 839 F C 0.403 176.389 175.800 0.309 0.000 1.124 839 F CA -0.734 57.407 58.000 0.235 0.000 1.008 839 F CB 1.617 40.730 39.000 0.188 0.000 1.139 839 F HN 0.566 nan 8.300 nan 0.000 0.452 840 T N 2.673 117.476 114.554 0.415 0.000 3.087 840 T HA 0.299 4.649 4.350 -0.000 0.000 0.351 840 T C 0.479 175.276 174.700 0.162 0.000 1.520 840 T CA -0.616 61.652 62.100 0.281 0.000 1.111 840 T CB 1.144 70.117 68.868 0.175 0.000 1.353 840 T HN 0.708 nan 8.240 nan 0.000 0.481 841 R N 1.106 121.675 120.500 0.114 0.000 2.299 841 R HA 0.108 4.448 4.340 -0.000 0.000 0.197 841 R C -0.034 176.289 176.300 0.039 0.000 0.971 841 R CA 0.034 56.176 56.100 0.070 0.000 1.030 841 R CB 0.151 30.487 30.300 0.060 0.000 0.932 841 R HN 0.475 nan 8.270 nan 0.000 0.477 842 D N 1.175 121.585 120.400 0.015 0.000 2.339 842 D HA 0.001 4.640 4.640 -0.000 0.000 0.241 842 D C 0.951 177.242 176.300 -0.016 0.000 1.183 842 D CA -0.085 53.902 54.000 -0.021 0.000 0.859 842 D CB 0.779 41.533 40.800 -0.077 0.000 1.067 842 D HN -0.002 nan 8.370 nan 0.000 0.484 843 I N 4.140 124.711 120.570 0.000 0.000 2.264 843 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 843 I C 1.270 177.390 176.117 0.006 0.000 1.111 843 I CA 1.023 62.330 61.300 0.011 0.000 1.382 843 I CB 0.164 38.173 38.000 0.014 0.000 1.060 843 I HN 0.334 nan 8.210 nan 0.000 0.418 844 N N 1.073 119.764 118.700 -0.014 0.000 2.142 844 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 844 N C 1.761 177.266 175.510 -0.008 0.000 1.023 844 N CA 1.194 54.236 53.050 -0.014 0.000 0.852 844 N CB -0.300 38.161 38.487 -0.043 0.000 0.998 844 N HN 0.382 nan 8.380 nan 0.000 0.424 845 K N 0.793 121.149 120.400 -0.074 0.000 2.026 845 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 845 K C 2.037 178.631 176.600 -0.008 0.000 1.048 845 K CA 1.219 57.433 56.287 -0.120 0.000 0.929 845 K CB -0.149 32.112 32.500 -0.397 0.000 0.713 845 K HN 0.118 nan 8.250 nan 0.000 0.439 846 A N 1.309 124.132 122.820 0.005 0.000 1.883 846 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 846 A C 2.105 179.733 177.584 0.074 0.000 1.186 846 A CA 1.406 53.483 52.037 0.068 0.000 0.624 846 A CB -0.630 18.417 19.000 0.078 0.000 0.822 846 A HN 0.190 nan 8.150 nan 0.000 0.444 847 L N -2.539 118.725 121.223 0.069 0.000 2.072 847 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 847 L C 2.594 179.515 176.870 0.085 0.000 1.079 847 L CA 1.567 56.446 54.840 0.066 0.000 0.752 847 L CB -0.650 41.444 42.059 0.059 0.000 0.906 847 L HN 0.567 nan 8.230 nan 0.000 0.436 848 Y N 0.492 120.784 120.300 -0.013 0.000 2.145 848 Y HA -0.241 4.308 4.550 -0.001 0.000 0.286 848 Y C 2.435 178.333 175.900 -0.003 0.000 1.145 848 Y CA 1.676 59.768 58.100 -0.013 0.000 1.148 848 Y CB -0.337 38.108 38.460 -0.025 0.000 0.981 848 Y HN -0.181 nan 8.280 nan 0.000 0.507 849 V N 0.249 120.203 119.914 0.067 0.000 2.332 849 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 849 V C 2.658 178.718 176.094 -0.058 0.000 1.055 849 V CA 2.209 64.509 62.300 -0.000 0.000 1.038 849 V CB -1.221 30.688 31.823 0.144 0.000 0.651 849 V HN 0.671 nan 8.190 nan 0.000 0.450 850 S N -0.269 115.420 115.700 -0.020 0.000 2.382 850 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 850 S C 1.669 176.229 174.600 -0.067 0.000 1.027 850 S CA 1.590 59.770 58.200 -0.032 0.000 0.991 850 S CB -0.522 62.675 63.200 -0.006 0.000 0.823 850 S HN 0.570 nan 8.310 nan 0.000 0.469 851 D N 1.672 122.012 120.400 -0.100 0.000 2.117 851 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 851 D C 1.969 178.174 176.300 -0.158 0.000 0.987 851 D CA 1.090 55.016 54.000 -0.123 0.000 0.829 851 D CB -0.109 40.594 40.800 -0.161 0.000 0.961 851 D HN 0.352 nan 8.370 nan 0.000 0.460 852 K N 0.004 120.255 120.400 -0.250 0.000 2.314 852 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 852 K C 0.772 177.291 176.600 -0.135 0.000 1.045 852 K CA -0.106 56.031 56.287 -0.249 0.000 0.988 852 K CB 0.084 32.336 32.500 -0.413 0.000 0.783 852 K HN 0.209 nan 8.250 nan 0.000 0.484 853 L N 2.931 124.093 121.223 -0.101 0.000 2.455 853 L HA -0.010 4.329 4.340 -0.000 0.000 0.272 853 L C 0.627 177.495 176.870 -0.002 0.000 1.174 853 L CA 0.036 54.840 54.840 -0.060 0.000 0.869 853 L CB 0.417 42.441 42.059 -0.060 0.000 1.130 853 L HN -0.066 nan 8.230 nan 0.000 0.474 854 Q N 4.435 124.251 119.800 0.026 0.000 3.150 854 Q HA 0.465 4.805 4.340 -0.000 0.000 0.297 854 Q C -0.470 175.619 176.000 0.149 0.000 1.382 854 Q CA -0.086 55.798 55.803 0.135 0.000 1.059 854 Q CB 0.868 29.664 28.738 0.096 0.000 1.559 854 Q HN 0.621 nan 8.270 nan 0.000 0.548 855 A N -1.012 121.810 122.820 0.003 0.000 2.574 855 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 855 A C 0.950 177.965 177.584 -0.948 0.000 1.062 855 A CA -0.254 51.556 52.037 -0.379 0.000 0.686 855 A CB 1.123 19.983 19.000 -0.234 0.000 1.285 855 A HN 0.390 nan 8.150 nan 0.000 0.403 856 G N 0.189 108.125 108.800 -1.439 0.000 2.448 856 G HA2 0.267 4.227 3.960 -0.000 0.000 0.219 856 G HA3 0.267 4.227 3.960 -0.000 0.000 0.219 856 G C 0.527 175.007 174.900 -0.700 0.000 1.127 856 G CA 1.684 45.937 45.100 -1.411 0.000 0.766 856 G HN 0.825 nan 8.290 nan 0.000 0.552 857 T N -0.296 113.887 114.554 -0.618 0.000 2.848 857 T HA 0.523 4.872 4.350 -0.000 0.000 0.285 857 T C -1.054 173.295 174.700 -0.585 0.000 0.995 857 T CA -0.410 61.335 62.100 -0.592 0.000 0.970 857 T CB 2.727 71.167 68.868 -0.714 0.000 0.976 857 T HN -0.109 nan 8.240 nan 0.000 0.441 858 V N 4.067 123.669 119.914 -0.520 0.000 2.407 858 V HA 0.516 4.635 4.120 -0.000 0.000 0.291 858 V C -0.958 174.895 176.094 -0.402 0.000 1.018 858 V CA -0.915 61.160 62.300 -0.376 0.000 0.842 858 V CB 0.832 32.555 31.823 -0.166 0.000 0.996 858 V HN 0.762 nan 8.190 nan 0.000 0.426 859 F N 4.884 124.778 119.950 -0.094 0.000 2.394 859 F HA 0.596 5.123 4.527 -0.000 0.000 0.340 859 F C 0.341 176.197 175.800 0.094 0.000 1.105 859 F CA -0.834 57.140 58.000 -0.043 0.000 1.124 859 F CB 1.095 40.007 39.000 -0.147 0.000 1.145 859 F HN 0.247 nan 8.300 nan 0.000 0.505 860 I N 4.082 124.834 120.570 0.303 0.000 2.382 860 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 860 I C -0.340 175.947 176.117 0.283 0.000 1.007 860 I CA -0.644 60.821 61.300 0.275 0.000 1.142 860 I CB 0.942 39.043 38.000 0.169 0.000 1.289 860 I HN 0.586 nan 8.210 nan 0.000 0.453 861 N N 2.281 121.220 118.700 0.400 0.000 2.747 861 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 861 N C -0.181 175.346 175.510 0.028 0.000 1.107 861 N CA 1.361 54.514 53.050 0.171 0.000 0.707 861 N CB -0.820 37.720 38.487 0.088 0.000 1.054 861 N HN 0.791 nan 8.380 nan 0.000 0.555 862 T N -1.856 112.830 114.554 0.219 0.000 2.693 862 T HA 0.631 4.980 4.350 -0.000 0.000 0.304 862 T C -2.249 172.598 174.700 0.246 0.000 1.471 862 T CA -0.506 61.658 62.100 0.107 0.000 0.993 862 T CB 1.356 70.236 68.868 0.021 0.000 1.554 862 T HN 0.118 nan 8.240 nan 0.000 0.496 863 Y N 0.876 121.043 120.300 -0.222 0.000 2.592 863 Y HA 0.397 4.946 4.550 -0.000 0.000 0.334 863 Y C 0.280 175.670 175.900 -0.849 0.000 1.136 863 Y CA -0.486 57.255 58.100 -0.597 0.000 1.042 863 Y CB 1.508 39.904 38.460 -0.107 0.000 1.325 863 Y HN 0.837 nan 8.280 nan 0.000 0.457 864 N N 1.195 119.118 118.700 -1.295 0.000 2.753 864 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 864 N C -0.543 174.617 175.510 -0.583 0.000 1.097 864 N CA 1.088 53.720 53.050 -0.697 0.000 0.786 864 N CB -0.653 37.523 38.487 -0.520 0.000 1.137 864 N HN 0.388 nan 8.380 nan 0.000 0.566 865 K N 2.141 122.102 120.400 -0.731 0.000 2.307 865 K HA 0.154 4.474 4.320 -0.000 0.000 0.240 865 K C 0.071 176.711 176.600 0.068 0.000 1.214 865 K CA -0.117 56.038 56.287 -0.220 0.000 1.149 865 K CB -0.505 31.918 32.500 -0.129 0.000 1.668 865 K HN 0.287 nan 8.250 nan 0.000 0.314 866 T N -1.107 113.454 114.554 0.010 0.000 2.849 866 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 866 T C -0.343 174.310 174.700 -0.078 0.000 1.004 866 T CA -0.797 61.311 62.100 0.013 0.000 1.021 866 T CB 1.285 70.124 68.868 -0.048 0.000 1.013 866 T HN 0.404 nan 8.240 nan 0.000 0.527 867 D N 0.033 120.338 120.400 -0.160 0.000 2.803 867 D HA 0.136 4.775 4.640 -0.000 0.000 0.218 867 D C 1.303 177.393 176.300 -0.351 0.000 1.245 867 D CA -0.613 53.266 54.000 -0.202 0.000 0.821 867 D CB 2.503 43.215 40.800 -0.146 0.000 1.626 867 D HN 0.471 nan 8.370 nan 0.000 0.487 868 V N 1.526 121.192 119.914 -0.414 0.000 2.688 868 V HA -0.051 4.068 4.120 -0.000 0.000 0.256 868 V C 1.732 177.237 176.094 -0.981 0.000 1.084 868 V CA 2.006 63.934 62.300 -0.619 0.000 1.103 868 V CB -0.914 30.608 31.823 -0.502 0.000 0.688 868 V HN 0.528 nan 8.190 nan 0.000 0.480 869 A N 0.057 122.373 122.820 -0.841 0.000 2.178 869 A HA 0.710 5.030 4.320 -0.000 0.000 0.211 869 A C 1.420 178.849 177.584 -0.257 0.000 1.157 869 A CA 0.613 52.236 52.037 -0.689 0.000 0.780 869 A CB -0.364 18.435 19.000 -0.334 0.000 0.828 869 A HN 1.046 nan 8.150 nan 0.000 0.476 870 A N 1.707 124.382 122.820 -0.241 0.000 2.258 870 A HA 0.635 4.954 4.320 -0.000 0.000 0.316 870 A C -2.751 174.767 177.584 -0.110 0.000 1.279 870 A CA -1.854 50.108 52.037 -0.125 0.000 0.876 870 A CB 0.329 19.269 19.000 -0.100 0.000 1.170 870 A HN 0.175 nan 8.150 nan 0.000 0.520 871 P HA 0.223 nan 4.420 nan 0.000 0.268 871 P C -0.953 176.345 177.300 -0.002 0.000 1.205 871 P CA 0.238 63.327 63.100 -0.017 0.000 0.771 871 P CB 0.418 32.122 31.700 0.007 0.000 0.858 872 F N 2.279 122.133 119.950 -0.160 0.000 2.539 872 F HA 0.673 5.200 4.527 -0.000 0.000 0.328 872 F C -0.340 175.411 175.800 -0.082 0.000 1.148 872 F CA 0.149 58.054 58.000 -0.160 0.000 0.940 872 F CB 1.657 40.510 39.000 -0.245 0.000 1.194 872 F HN 0.570 nan 8.300 nan 0.000 0.438 873 G N 2.750 111.212 108.800 -0.565 0.000 2.523 873 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 873 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 873 G C -1.398 173.239 174.900 -0.438 0.000 1.450 873 G CA -0.301 44.570 45.100 -0.381 0.000 0.790 873 G HN 0.952 nan 8.290 nan 0.000 0.496 874 G N -1.230 107.419 108.800 -0.252 0.000 2.488 874 G HA2 0.685 4.644 3.960 -0.000 0.000 0.318 874 G HA3 0.685 4.644 3.960 -0.000 0.000 0.318 874 G C -1.005 173.942 174.900 0.078 0.000 1.188 874 G CA -0.545 44.429 45.100 -0.210 0.000 0.944 874 G HN 0.346 nan 8.290 nan 0.000 0.495 875 F N -0.206 119.726 119.950 -0.030 0.000 2.557 875 F HA 0.584 5.111 4.527 -0.000 0.000 0.336 875 F C 1.210 177.025 175.800 0.025 0.000 1.058 875 F CA -1.285 56.717 58.000 0.003 0.000 0.988 875 F CB 1.319 40.307 39.000 -0.020 0.000 1.275 875 F HN 0.646 nan 8.300 nan 0.000 0.488 876 K N -0.235 120.306 120.400 0.234 0.000 1.867 876 K HA -0.307 4.013 4.320 -0.000 0.000 0.140 876 K C 0.797 177.459 176.600 0.104 0.000 1.408 876 K CA 1.667 58.026 56.287 0.120 0.000 0.461 876 K CB -0.838 31.709 32.500 0.079 0.000 0.594 876 K HN 0.676 nan 8.250 nan 0.000 0.888 877 Q N 0.659 120.484 119.800 0.042 0.000 2.415 877 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 877 Q C 1.091 177.183 176.000 0.153 0.000 0.946 877 Q CA 0.381 56.204 55.803 0.032 0.000 0.951 877 Q CB 0.302 28.973 28.738 -0.112 0.000 1.026 877 Q HN 0.323 nan 8.270 nan 0.000 0.510 878 S N 0.092 115.905 115.700 0.189 0.000 2.603 878 S HA 0.168 4.637 4.470 -0.000 0.000 0.220 878 S C 0.848 175.467 174.600 0.032 0.000 0.967 878 S CA 0.457 58.749 58.200 0.153 0.000 0.920 878 S CB 0.288 63.552 63.200 0.107 0.000 0.773 878 S HN 0.678 nan 8.310 nan 0.000 0.529 879 G N 1.339 110.145 108.800 0.010 0.000 2.416 879 G HA2 0.033 3.993 3.960 -0.000 0.000 0.203 879 G HA3 0.033 3.993 3.960 -0.000 0.000 0.203 879 G C -0.980 173.885 174.900 -0.058 0.000 1.227 879 G CA -0.427 44.556 45.100 -0.195 0.000 1.041 879 G HN 0.690 nan 8.290 nan 0.000 0.546 880 F N -2.223 117.770 119.950 0.071 0.000 2.741 880 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 880 F C 0.471 176.295 175.800 0.040 0.000 1.149 880 F CA -0.231 57.804 58.000 0.059 0.000 0.930 880 F CB 1.058 40.081 39.000 0.037 0.000 1.312 880 F HN 2.548 nan 8.300 nan 0.000 0.450 881 G N 1.639 110.624 108.800 0.308 0.000 2.712 881 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 881 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 881 G C -1.822 173.142 174.900 0.106 0.000 1.321 881 G CA -1.106 44.099 45.100 0.175 0.000 0.813 881 G HN 0.709 nan 8.290 nan 0.000 0.599 882 K N 1.003 121.453 120.400 0.084 0.000 2.207 882 K HA 0.580 4.900 4.320 -0.000 0.000 0.255 882 K C -0.588 176.082 176.600 0.118 0.000 0.941 882 K CA -0.866 55.473 56.287 0.086 0.000 0.825 882 K CB 1.884 34.424 32.500 0.066 0.000 1.119 882 K HN 0.567 nan 8.250 nan 0.000 0.430 883 D N 1.983 122.480 120.400 0.162 0.000 2.217 883 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 883 D C 0.490 176.795 176.300 0.009 0.000 1.008 883 D CA -0.350 53.727 54.000 0.128 0.000 0.914 883 D CB 0.904 41.835 40.800 0.218 0.000 1.182 883 D HN 0.374 nan 8.370 nan 0.000 0.451 884 L N -0.150 121.088 121.223 0.025 0.000 0.584 884 L HA -0.114 4.226 4.340 -0.000 0.000 0.356 884 L C 0.700 177.650 176.870 0.133 0.000 0.992 884 L CA 0.463 55.318 54.840 0.026 0.000 1.223 884 L CB -1.238 40.558 42.059 -0.439 0.000 0.009 884 L HN 0.852 nan 8.230 nan 0.000 0.091 885 G N 0.384 109.211 108.800 0.045 0.000 2.860 885 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.553 885 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.553 885 G C 0.371 175.461 174.900 0.316 0.000 1.439 885 G CA 0.725 45.907 45.100 0.137 0.000 0.879 885 G HN 1.175 nan 8.290 nan 0.000 0.545 886 E N -0.001 120.327 120.200 0.214 0.000 2.118 886 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 886 E C 2.836 179.359 176.600 -0.129 0.000 0.992 886 E CA 2.006 58.275 56.400 -0.220 0.000 0.804 886 E CB -0.359 29.187 29.700 -0.257 0.000 0.741 886 E HN 1.129 nan 8.360 nan 0.000 0.458 887 A N 1.116 123.933 122.820 -0.005 0.000 1.978 887 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 887 A C 2.370 179.977 177.584 0.037 0.000 1.170 887 A CA 1.739 53.779 52.037 0.005 0.000 0.636 887 A CB -0.709 18.307 19.000 0.027 0.000 0.810 887 A HN 0.431 nan 8.150 nan 0.000 0.448 888 A N -0.174 122.712 122.820 0.109 0.000 1.978 888 A HA -0.067 4.252 4.320 -0.000 0.000 0.220 888 A C 2.087 179.740 177.584 0.116 0.000 1.170 888 A CA 1.467 53.581 52.037 0.129 0.000 0.636 888 A CB -0.581 18.530 19.000 0.185 0.000 0.810 888 A HN 0.508 nan 8.150 nan 0.000 0.448 889 L N -0.173 121.091 121.223 0.068 0.000 2.131 889 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 889 L C 2.015 178.913 176.870 0.046 0.000 1.092 889 L CA 1.074 55.938 54.840 0.040 0.000 0.759 889 L CB -0.651 41.349 42.059 -0.098 0.000 0.903 889 L HN 0.373 nan 8.230 nan 0.000 0.435 890 N N -0.189 118.508 118.700 -0.005 0.000 2.381 890 N HA -0.146 4.593 4.740 -0.000 0.000 0.182 890 N C 1.625 177.108 175.510 -0.044 0.000 1.025 890 N CA 0.862 53.899 53.050 -0.023 0.000 0.888 890 N CB -0.099 38.368 38.487 -0.033 0.000 0.965 890 N HN 0.365 nan 8.380 nan 0.000 0.438 891 E N -0.333 119.815 120.200 -0.087 0.000 2.347 891 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 891 E C 0.512 176.871 176.600 -0.402 0.000 1.008 891 E CA 0.657 56.900 56.400 -0.262 0.000 0.852 891 E CB -0.099 29.370 29.700 -0.384 0.000 0.783 891 E HN 0.531 nan 8.360 nan 0.000 0.505 892 Y N -0.457 119.831 120.300 -0.020 0.000 2.531 892 Y HA 0.320 4.870 4.550 -0.000 0.000 0.249 892 Y C 0.544 176.442 175.900 -0.004 0.000 1.168 892 Y CA -0.100 57.990 58.100 -0.017 0.000 1.226 892 Y CB 0.694 39.136 38.460 -0.030 0.000 1.177 892 Y HN -0.169 nan 8.280 nan 0.000 0.527 893 L N 0.985 122.261 121.223 0.088 0.000 2.354 893 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 893 L C -0.326 176.562 176.870 0.031 0.000 1.008 893 L CA -1.170 53.710 54.840 0.067 0.000 0.819 893 L CB 2.384 44.473 42.059 0.050 0.000 1.339 893 L HN -0.016 nan 8.230 nan 0.000 0.420 894 R N 1.327 121.850 120.500 0.037 0.000 2.854 894 R HA 0.780 5.120 4.340 -0.000 0.000 0.271 894 R C -1.393 174.922 176.300 0.026 0.000 0.996 894 R CA -0.816 55.298 56.100 0.023 0.000 0.961 894 R CB 1.857 32.173 30.300 0.026 0.000 1.182 894 R HN 0.470 nan 8.270 nan 0.000 0.479 895 I N 1.551 122.131 120.570 0.016 0.000 2.389 895 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 895 I C -0.328 175.799 176.117 0.017 0.000 0.999 895 I CA -0.738 60.572 61.300 0.017 0.000 1.129 895 I CB 1.874 39.880 38.000 0.009 0.000 1.288 895 I HN 0.560 nan 8.210 nan 0.000 0.444 896 K N 5.312 125.725 120.400 0.023 0.000 2.213 896 K HA 0.438 4.758 4.320 -0.000 0.000 0.270 896 K C -0.751 175.860 176.600 0.018 0.000 1.002 896 K CA -0.333 55.965 56.287 0.018 0.000 0.868 896 K CB 1.143 33.655 32.500 0.020 0.000 1.093 896 K HN 0.504 nan 8.250 nan 0.000 0.454 897 T N 3.264 117.824 114.554 0.011 0.000 2.771 897 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 897 T C -0.643 174.057 174.700 0.000 0.000 0.954 897 T CA -0.555 61.554 62.100 0.015 0.000 1.045 897 T CB 1.080 69.956 68.868 0.013 0.000 0.917 897 T HN 0.294 nan 8.240 nan 0.000 0.484 898 V N 4.185 124.107 119.914 0.014 0.000 2.378 898 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 898 V C 0.154 176.246 176.094 -0.002 0.000 1.016 898 V CA -0.703 61.569 62.300 -0.048 0.000 0.840 898 V CB 1.692 33.484 31.823 -0.053 0.000 0.994 898 V HN 0.934 nan 8.190 nan 0.000 0.431 899 T N 5.889 120.398 114.554 -0.074 0.000 2.815 899 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 899 T C -0.658 174.037 174.700 -0.007 0.000 1.000 899 T CA -0.134 61.996 62.100 0.050 0.000 0.958 899 T CB 0.470 69.366 68.868 0.046 0.000 0.944 899 T HN 0.268 nan 8.240 nan 0.000 0.442 900 F N 1.897 121.894 119.950 0.078 0.000 2.397 900 F HA 0.510 5.037 4.527 -0.001 0.000 0.331 900 F C 0.843 176.731 175.800 0.146 0.000 1.090 900 F CA -1.176 56.892 58.000 0.114 0.000 1.065 900 F CB 1.112 40.203 39.000 0.150 0.000 1.184 900 F HN 0.434 nan 8.300 nan 0.000 0.499 901 E N 2.759 123.147 120.200 0.313 0.000 2.183 901 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 901 E C -1.628 175.152 176.600 0.299 0.000 0.919 901 E CA -0.539 55.988 56.400 0.212 0.000 0.781 901 E CB 1.498 31.250 29.700 0.086 0.000 1.140 901 E HN 0.611 nan 8.360 nan 0.000 0.402 902 Y N 0.000 120.347 120.300 0.078 0.000 2.660 902 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 902 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 902 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 902 Y HN 0.000 nan 8.280 nan 0.000 0.758