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 2o2r_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 0.000 176.052 176.094 -0.070 0.000 1.182 405 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 405 V CB 0.000 31.834 31.823 0.018 0.000 1.184 406 I N 2.177 122.647 120.570 -0.168 0.000 2.441 406 I HA 0.270 4.439 4.170 -0.000 0.000 0.287 406 I C 0.532 176.255 176.117 -0.657 0.000 1.049 406 I CA 0.131 61.178 61.300 -0.422 0.000 1.381 406 I CB 0.634 38.279 38.000 -0.591 0.000 1.409 406 I HN 0.680 nan 8.210 nan 0.000 0.523 407 N N 5.615 124.023 118.700 -0.486 0.000 2.497 407 N HA 0.273 5.013 4.740 -0.000 0.000 0.271 407 N C -1.410 173.862 175.510 -0.396 0.000 1.142 407 N CA -0.157 52.715 53.050 -0.297 0.000 0.965 407 N CB 0.544 39.003 38.487 -0.048 0.000 1.077 407 N HN 0.346 nan 8.380 nan 0.000 0.462 408 Y N 0.188 120.544 120.300 0.093 0.000 2.485 408 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 408 Y C -0.041 175.922 175.900 0.106 0.000 0.998 408 Y CA -1.089 57.057 58.100 0.076 0.000 1.059 408 Y CB 1.128 39.587 38.460 -0.002 0.000 1.234 408 Y HN 0.137 nan 8.280 nan 0.000 0.461 409 V N 2.560 122.627 119.914 0.255 0.000 2.432 409 V HA 0.171 4.291 4.120 -0.000 0.000 0.271 409 V C -0.045 176.093 176.094 0.073 0.000 1.046 409 V CA -0.620 61.724 62.300 0.073 0.000 0.945 409 V CB 0.942 32.763 31.823 -0.004 0.000 0.992 409 V HN 0.732 nan 8.190 nan 0.000 0.471 410 E N 5.082 125.303 120.200 0.035 0.000 2.191 410 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 410 E C -0.661 175.929 176.600 -0.016 0.000 0.972 410 E CA -0.788 55.614 56.400 0.003 0.000 0.804 410 E CB 1.283 30.985 29.700 0.003 0.000 1.110 410 E HN 0.636 nan 8.360 nan 0.000 0.394 411 K N 2.802 123.186 120.400 -0.026 0.000 2.581 411 K HA 0.447 4.767 4.320 -0.000 0.000 0.249 411 K C -1.739 174.840 176.600 -0.035 0.000 0.966 411 K CA -0.605 55.665 56.287 -0.029 0.000 0.811 411 K CB 1.628 34.113 32.500 -0.025 0.000 1.223 411 K HN 0.490 nan 8.250 nan 0.000 0.438 412 A N 3.512 126.310 122.820 -0.036 0.000 2.350 412 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 412 A C -0.915 176.642 177.584 -0.045 0.000 1.231 412 A CA -0.363 51.650 52.037 -0.040 0.000 0.883 412 A CB 0.572 19.550 19.000 -0.036 0.000 1.133 412 A HN 0.478 nan 8.150 nan 0.000 0.533 413 V N 3.310 123.193 119.914 -0.053 0.000 3.023 413 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 413 V C 0.019 176.060 176.094 -0.089 0.000 1.324 413 V CA -0.082 62.180 62.300 -0.064 0.000 0.979 413 V CB 1.916 33.706 31.823 -0.055 0.000 1.093 413 V HN 1.219 nan 8.190 nan 0.000 0.434 414 N N 3.730 122.359 118.700 -0.118 0.000 2.725 414 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 414 N C 0.474 175.894 175.510 -0.151 0.000 1.103 414 N CA 1.635 54.575 53.050 -0.184 0.000 0.707 414 N CB -1.061 37.256 38.487 -0.283 0.000 1.043 414 N HN 0.963 nan 8.380 nan 0.000 0.553 415 K N -2.916 117.424 120.400 -0.101 0.000 3.446 415 K HA -0.213 4.106 4.320 -0.000 0.000 0.312 415 K C -0.346 176.217 176.600 -0.061 0.000 1.329 415 K CA 1.407 57.649 56.287 -0.074 0.000 0.935 415 K CB -1.551 30.906 32.500 -0.072 0.000 1.281 415 K HN 0.452 nan 8.250 nan 0.000 0.457 416 L N -0.030 121.156 121.223 -0.063 0.000 2.301 416 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 416 L C 0.237 177.078 176.870 -0.049 0.000 1.016 416 L CA -0.996 53.814 54.840 -0.050 0.000 0.821 416 L CB 2.129 44.164 42.059 -0.040 0.000 1.346 416 L HN -0.156 nan 8.230 nan 0.000 0.429 417 T N 2.692 117.216 114.554 -0.050 0.000 2.853 417 T HA 0.455 4.804 4.350 -0.000 0.000 0.317 417 T C 0.008 174.669 174.700 -0.064 0.000 1.059 417 T CA -0.462 61.605 62.100 -0.055 0.000 0.954 417 T CB 0.072 68.905 68.868 -0.059 0.000 0.994 417 T HN 0.230 nan 8.240 nan 0.000 0.479 418 L N 3.425 124.617 121.223 -0.051 0.000 2.453 418 L HA 0.230 4.569 4.340 -0.000 0.000 0.272 418 L C 0.602 177.421 176.870 -0.086 0.000 1.182 418 L CA -0.216 54.594 54.840 -0.049 0.000 0.858 418 L CB 0.290 42.337 42.059 -0.020 0.000 1.120 418 L HN 0.395 nan 8.230 nan 0.000 0.474 419 Q N 5.199 124.913 119.800 -0.143 0.000 2.363 419 Q HA 0.474 4.814 4.340 -0.000 0.000 0.265 419 Q C -0.921 175.032 176.000 -0.078 0.000 1.032 419 Q CA -0.037 55.599 55.803 -0.278 0.000 0.746 419 Q CB 2.259 30.520 28.738 -0.795 0.000 1.237 419 Q HN 0.621 nan 8.270 nan 0.000 0.475 420 M N 4.116 123.784 119.600 0.113 0.000 2.078 420 M HA 0.372 4.851 4.480 -0.000 0.000 0.320 420 M C -2.383 174.033 176.300 0.193 0.000 0.969 420 M CA -1.813 53.569 55.300 0.136 0.000 0.929 420 M CB 1.782 34.432 32.600 0.084 0.000 1.504 420 M HN 0.032 nan 8.290 nan 0.000 0.419 421 P HA -0.008 nan 4.420 nan 0.000 0.269 421 P C -0.776 176.457 177.300 -0.112 0.000 1.215 421 P CA 0.238 63.131 63.100 -0.345 0.000 0.780 421 P CB 0.180 31.289 31.700 -0.984 0.000 0.898 422 Y N -1.489 118.710 120.300 -0.169 0.000 2.610 422 Y HA 0.431 4.981 4.550 -0.000 0.000 0.254 422 Y C 0.313 176.222 175.900 0.016 0.000 1.110 422 Y CA -0.422 57.643 58.100 -0.059 0.000 1.238 422 Y CB -0.251 38.166 38.460 -0.072 0.000 1.322 422 Y HN 0.188 nan 8.280 nan 0.000 0.547 423 Q N 1.315 120.924 119.800 -0.319 0.000 2.194 423 Q HA 0.549 4.889 4.340 -0.000 0.000 0.245 423 Q C -0.456 175.678 176.000 0.222 0.000 0.993 423 Q CA -1.139 54.626 55.803 -0.064 0.000 0.930 423 Q CB 1.880 30.523 28.738 -0.158 0.000 1.238 423 Q HN 0.240 nan 8.270 nan 0.000 0.486 424 L N 0.848 122.176 121.223 0.174 0.000 2.483 424 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 424 L C -0.371 176.601 176.870 0.170 0.000 1.220 424 L CA 0.116 55.057 54.840 0.169 0.000 0.833 424 L CB -0.046 42.067 42.059 0.090 0.000 1.102 424 L HN 0.472 nan 8.230 nan 0.000 0.490 425 F N 3.953 123.835 119.950 -0.114 0.000 2.382 425 F HA 0.598 5.124 4.527 -0.001 0.000 0.361 425 F C -0.497 175.162 175.800 -0.235 0.000 1.109 425 F CA -0.527 57.242 58.000 -0.384 0.000 1.031 425 F CB 0.618 39.304 39.000 -0.524 0.000 1.234 425 F HN 0.151 nan 8.300 nan 0.000 0.445 426 I N 4.892 125.116 120.570 -0.576 0.000 2.499 426 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 426 I C 0.622 176.421 176.117 -0.530 0.000 1.048 426 I CA -0.999 60.048 61.300 -0.422 0.000 1.062 426 I CB 2.019 39.895 38.000 -0.207 0.000 1.238 426 I HN 0.765 nan 8.210 nan 0.000 0.426 427 G N 4.120 112.643 108.800 -0.463 0.000 2.305 427 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.287 427 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.287 427 G C 0.973 175.592 174.900 -0.470 0.000 1.036 427 G CA 0.706 45.587 45.100 -0.366 0.000 0.887 427 G HN 1.650 nan 8.290 nan 0.000 0.505 428 G N -1.738 106.562 108.800 -0.834 0.000 2.148 428 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.254 428 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.254 428 G C 0.012 174.549 174.900 -0.605 0.000 0.981 428 G CA 1.052 45.717 45.100 -0.725 0.000 0.670 428 G HN 1.204 nan 8.290 nan 0.000 0.528 429 E N -1.097 118.660 120.200 -0.738 0.000 2.288 429 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 429 E C -0.977 175.399 176.600 -0.372 0.000 0.885 429 E CA -1.035 55.154 56.400 -0.351 0.000 0.767 429 E CB 1.431 31.013 29.700 -0.196 0.000 1.220 429 E HN 0.092 nan 8.360 nan 0.000 0.427 430 F N 1.844 121.803 119.950 0.015 0.000 2.424 430 F HA 0.299 4.826 4.527 -0.000 0.000 0.356 430 F C 0.226 175.979 175.800 -0.079 0.000 1.110 430 F CA -0.544 57.461 58.000 0.008 0.000 1.161 430 F CB 1.128 40.097 39.000 -0.051 0.000 1.115 430 F HN 0.145 nan 8.300 nan 0.000 0.507 431 V N -0.078 119.884 119.914 0.079 0.000 2.971 431 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 431 V C -0.657 175.453 176.094 0.026 0.000 1.130 431 V CA -1.213 61.098 62.300 0.019 0.000 0.964 431 V CB 1.736 33.547 31.823 -0.020 0.000 1.029 431 V HN 0.431 nan 8.190 nan 0.000 0.427 432 D N 2.050 122.463 120.400 0.022 0.000 2.378 432 D HA 0.506 5.146 4.640 -0.000 0.000 0.238 432 D C 0.670 177.000 176.300 0.049 0.000 1.180 432 D CA 0.829 54.855 54.000 0.045 0.000 0.895 432 D CB 1.578 42.409 40.800 0.052 0.000 1.192 432 D HN 1.138 nan 8.370 nan 0.000 0.438 433 A N 1.091 123.953 122.820 0.070 0.000 2.327 433 A HA 0.068 4.388 4.320 -0.000 0.000 0.255 433 A C 0.600 178.215 177.584 0.053 0.000 1.099 433 A CA -0.346 51.731 52.037 0.067 0.000 0.801 433 A CB 0.098 19.151 19.000 0.089 0.000 1.062 433 A HN 0.613 nan 8.150 nan 0.000 0.496 434 E N -0.123 120.104 120.200 0.046 0.000 2.529 434 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 434 E C 1.146 177.771 176.600 0.042 0.000 0.966 434 E CA 0.974 57.397 56.400 0.038 0.000 0.937 434 E CB -0.104 29.616 29.700 0.034 0.000 0.923 434 E HN 1.518 nan 8.360 nan 0.000 0.468 435 G N 3.563 112.385 108.800 0.036 0.000 2.168 435 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 435 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 435 G C 0.485 175.412 174.900 0.045 0.000 0.997 435 G CA 0.558 45.680 45.100 0.037 0.000 0.708 435 G HN 0.844 nan 8.290 nan 0.000 0.520 436 S N -1.229 114.502 115.700 0.052 0.000 3.477 436 S HA -0.216 4.254 4.470 -0.000 0.000 0.357 436 S C 0.895 175.539 174.600 0.074 0.000 1.083 436 S CA 1.880 60.119 58.200 0.064 0.000 1.042 436 S CB -0.650 62.585 63.200 0.058 0.000 0.911 436 S HN 1.013 nan 8.310 nan 0.000 0.490 437 K N 1.728 122.175 120.400 0.078 0.000 2.436 437 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 437 K C 0.857 177.533 176.600 0.126 0.000 0.999 437 K CA 0.711 57.053 56.287 0.091 0.000 0.980 437 K CB 0.422 32.973 32.500 0.085 0.000 0.919 437 K HN 0.540 nan 8.250 nan 0.000 0.484 438 T N -0.650 113.985 114.554 0.135 0.000 2.841 438 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 438 T C -1.137 173.698 174.700 0.225 0.000 1.166 438 T CA -0.974 61.220 62.100 0.157 0.000 1.007 438 T CB 0.977 69.889 68.868 0.075 0.000 1.253 438 T HN 0.636 nan 8.240 nan 0.000 0.511 439 Y N -1.043 119.285 120.300 0.047 0.000 2.655 439 Y HA 0.765 5.315 4.550 -0.000 0.000 0.336 439 Y C -1.243 174.673 175.900 0.028 0.000 1.154 439 Y CA -1.410 56.709 58.100 0.031 0.000 1.055 439 Y CB 0.977 39.454 38.460 0.028 0.000 1.295 439 Y HN 0.567 nan 8.280 nan 0.000 0.465 440 N N 1.019 119.751 118.700 0.054 0.000 2.479 440 N HA 0.278 5.018 4.740 -0.000 0.000 0.285 440 N C -1.004 174.493 175.510 -0.021 0.000 1.075 440 N CA -0.355 52.667 53.050 -0.048 0.000 0.967 440 N CB 1.869 40.370 38.487 0.023 0.000 1.137 440 N HN 0.773 nan 8.380 nan 0.000 0.472 441 T N 2.214 116.704 114.554 -0.107 0.000 2.829 441 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 441 T C -0.337 174.377 174.700 0.022 0.000 0.990 441 T CA -0.651 61.442 62.100 -0.012 0.000 1.028 441 T CB 0.239 69.080 68.868 -0.045 0.000 0.951 441 T HN 0.174 nan 8.240 nan 0.000 0.460 442 I N 4.934 125.543 120.570 0.066 0.000 2.404 442 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 442 I C 0.399 176.574 176.117 0.097 0.000 0.992 442 I CA -1.172 60.186 61.300 0.096 0.000 1.149 442 I CB 1.356 39.456 38.000 0.167 0.000 1.315 442 I HN 0.628 nan 8.210 nan 0.000 0.446 443 N N 9.050 127.784 118.700 0.057 0.000 2.431 443 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 443 N C -1.699 173.808 175.510 -0.005 0.000 1.184 443 N CA -1.550 51.511 53.050 0.018 0.000 0.943 443 N CB 1.294 39.772 38.487 -0.016 0.000 1.080 443 N HN 0.323 nan 8.380 nan 0.000 0.477 444 P HA -0.002 nan 4.420 nan 0.000 0.233 444 P C 0.749 177.847 177.300 -0.336 0.000 1.167 444 P CA 0.695 63.767 63.100 -0.046 0.000 0.770 444 P CB 0.344 32.100 31.700 0.094 0.000 0.837 445 T N 0.664 115.099 114.554 -0.198 0.000 2.951 445 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 445 T C 0.891 175.562 174.700 -0.048 0.000 1.073 445 T CA 1.876 63.927 62.100 -0.081 0.000 1.134 445 T CB -0.349 68.530 68.868 0.018 0.000 0.884 445 T HN 0.360 nan 8.240 nan 0.000 0.479 446 D N -1.610 118.691 120.400 -0.165 0.000 2.530 446 D HA 0.256 4.896 4.640 -0.000 0.000 0.253 446 D C 1.209 177.373 176.300 -0.227 0.000 1.338 446 D CA 0.430 54.336 54.000 -0.157 0.000 0.806 446 D CB -0.532 40.224 40.800 -0.073 0.000 1.160 446 D HN 0.263 nan 8.370 nan 0.000 0.514 447 G N 0.735 109.322 108.800 -0.355 0.000 2.189 447 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 447 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 447 G C 0.461 175.359 174.900 -0.004 0.000 0.975 447 G CA 0.638 45.621 45.100 -0.196 0.000 0.644 447 G HN 0.982 nan 8.290 nan 0.000 0.537 448 S N -0.862 114.820 115.700 -0.029 0.000 2.617 448 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 448 S C 0.444 175.053 174.600 0.014 0.000 1.292 448 S CA -0.306 57.893 58.200 -0.003 0.000 1.010 448 S CB 2.330 65.518 63.200 -0.019 0.000 0.944 448 S HN 0.971 nan 8.310 nan 0.000 0.536 449 V N 3.357 123.277 119.914 0.010 0.000 2.521 449 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 449 V C 1.279 177.362 176.094 -0.017 0.000 1.034 449 V CA -0.025 62.276 62.300 0.001 0.000 1.045 449 V CB -0.078 31.740 31.823 -0.008 0.000 0.974 449 V HN 0.908 nan 8.190 nan 0.000 0.480 450 I N 4.108 124.666 120.570 -0.020 0.000 2.206 450 I HA 0.002 4.172 4.170 -0.000 0.000 0.239 450 I C 1.021 177.105 176.117 -0.056 0.000 1.078 450 I CA 1.425 62.706 61.300 -0.030 0.000 1.367 450 I CB 0.084 38.073 38.000 -0.019 0.000 1.078 450 I HN 0.877 nan 8.210 nan 0.000 0.413 451 C N -2.073 117.179 119.300 -0.079 0.000 3.249 451 C HA 0.547 5.007 4.460 -0.000 0.000 0.350 451 C C -1.346 173.549 174.990 -0.157 0.000 1.431 451 C CA -1.249 57.693 59.018 -0.127 0.000 1.209 451 C CB 0.935 28.587 27.740 -0.147 0.000 1.546 451 C HN 0.196 nan 8.230 nan 0.000 0.450 452 Q N 0.452 120.133 119.800 -0.200 0.000 2.235 452 Q HA 0.794 5.133 4.340 -0.000 0.000 0.250 452 Q C -0.538 175.352 176.000 -0.183 0.000 0.909 452 Q CA -0.288 55.397 55.803 -0.197 0.000 0.910 452 Q CB 1.694 30.344 28.738 -0.147 0.000 1.223 452 Q HN 0.663 nan 8.270 nan 0.000 0.432 453 V N 1.280 121.033 119.914 -0.269 0.000 2.735 453 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 453 V C -0.450 175.630 176.094 -0.023 0.000 1.061 453 V CA -0.958 61.252 62.300 -0.151 0.000 0.913 453 V CB 2.411 33.981 31.823 -0.422 0.000 1.005 453 V HN 0.842 nan 8.190 nan 0.000 0.428 454 S N 3.452 119.245 115.700 0.155 0.000 2.563 454 S HA 0.269 4.739 4.470 -0.000 0.000 0.284 454 S C -0.313 174.459 174.600 0.286 0.000 1.331 454 S CA -0.034 58.280 58.200 0.190 0.000 1.047 454 S CB 0.361 63.652 63.200 0.152 0.000 0.859 454 S HN 0.545 nan 8.310 nan 0.000 0.514 455 L N 3.416 124.798 121.223 0.265 0.000 2.337 455 L HA 0.585 4.924 4.340 -0.000 0.000 0.269 455 L C 0.185 177.139 176.870 0.140 0.000 1.018 455 L CA -0.321 54.674 54.840 0.259 0.000 0.876 455 L CB 0.149 42.350 42.059 0.235 0.000 1.236 455 L HN 0.732 nan 8.230 nan 0.000 0.436 456 A N 4.123 127.016 122.820 0.122 0.000 2.531 456 A HA 0.424 4.743 4.320 -0.000 0.000 0.236 456 A C 0.083 177.702 177.584 0.059 0.000 1.062 456 A CA -0.009 52.079 52.037 0.084 0.000 0.760 456 A CB 0.084 19.131 19.000 0.079 0.000 0.995 456 A HN 0.725 nan 8.150 nan 0.000 0.501 457 Q N 1.068 120.899 119.800 0.052 0.000 2.333 457 Q HA 0.365 4.705 4.340 -0.000 0.000 0.266 457 Q C 1.552 177.577 176.000 0.041 0.000 1.053 457 Q CA -0.791 55.037 55.803 0.042 0.000 0.890 457 Q CB 0.993 29.754 28.738 0.039 0.000 1.337 457 Q HN 0.428 nan 8.270 nan 0.000 0.474 458 V N 0.970 120.907 119.914 0.039 0.000 2.282 458 V HA -0.302 3.817 4.120 -0.000 0.000 0.249 458 V C 2.248 178.372 176.094 0.049 0.000 1.057 458 V CA 2.693 65.020 62.300 0.045 0.000 1.032 458 V CB -0.935 30.910 31.823 0.037 0.000 0.645 458 V HN 0.913 nan 8.190 nan 0.000 0.447 459 S N -0.452 115.271 115.700 0.040 0.000 2.419 459 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 459 S C 1.612 176.233 174.600 0.035 0.000 1.016 459 S CA 1.538 59.760 58.200 0.037 0.000 0.974 459 S CB -0.488 62.729 63.200 0.028 0.000 0.786 459 S HN 0.646 nan 8.310 nan 0.000 0.492 460 D N 1.616 122.036 120.400 0.034 0.000 2.117 460 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 460 D C 2.205 178.518 176.300 0.022 0.000 0.982 460 D CA 1.148 55.163 54.000 0.026 0.000 0.828 460 D CB -0.475 40.346 40.800 0.035 0.000 0.967 460 D HN 0.364 nan 8.370 nan 0.000 0.464 461 V N 2.060 121.996 119.914 0.037 0.000 2.287 461 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 461 V C 1.918 178.027 176.094 0.023 0.000 1.053 461 V CA 1.795 64.115 62.300 0.032 0.000 1.027 461 V CB -0.468 31.392 31.823 0.061 0.000 0.646 461 V HN 0.051 nan 8.190 nan 0.000 0.447 462 D N -0.060 120.388 120.400 0.080 0.000 2.144 462 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 462 D C 2.241 178.569 176.300 0.047 0.000 0.984 462 D CA 1.161 55.239 54.000 0.130 0.000 0.834 462 D CB -0.184 40.706 40.800 0.151 0.000 0.955 462 D HN 0.446 nan 8.370 nan 0.000 0.465 463 K N 0.550 120.959 120.400 0.015 0.000 2.057 463 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 463 K C 2.130 178.701 176.600 -0.049 0.000 1.050 463 K CA 1.035 57.313 56.287 -0.015 0.000 0.935 463 K CB -0.017 32.471 32.500 -0.021 0.000 0.715 463 K HN 0.011 nan 8.250 nan 0.000 0.439 464 A N 0.877 123.663 122.820 -0.056 0.000 1.877 464 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 464 A C 2.340 179.865 177.584 -0.099 0.000 1.186 464 A CA 1.391 53.381 52.037 -0.079 0.000 0.620 464 A CB -0.655 18.312 19.000 -0.056 0.000 0.822 464 A HN 0.065 nan 8.150 nan 0.000 0.443 465 V N -0.088 119.741 119.914 -0.142 0.000 2.343 465 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 465 V C 3.046 179.062 176.094 -0.130 0.000 1.051 465 V CA 1.862 64.026 62.300 -0.227 0.000 1.036 465 V CB -1.242 30.223 31.823 -0.597 0.000 0.654 465 V HN 0.613 nan 8.190 nan 0.000 0.451 466 A N 0.076 122.855 122.820 -0.069 0.000 1.902 466 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 466 A C 2.432 180.002 177.584 -0.023 0.000 1.181 466 A CA 2.153 54.181 52.037 -0.015 0.000 0.623 466 A CB -0.771 18.234 19.000 0.009 0.000 0.818 466 A HN 0.569 nan 8.150 nan 0.000 0.443 467 A N -0.183 122.607 122.820 -0.051 0.000 1.902 467 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 467 A C 2.513 180.070 177.584 -0.045 0.000 1.181 467 A CA 2.098 54.097 52.037 -0.064 0.000 0.623 467 A CB -1.025 17.907 19.000 -0.114 0.000 0.818 467 A HN 1.067 nan 8.150 nan 0.000 0.443 468 A N -0.287 122.504 122.820 -0.049 0.000 1.902 468 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 468 A C 2.142 179.758 177.584 0.053 0.000 1.181 468 A CA 1.986 54.011 52.037 -0.020 0.000 0.623 468 A CB -0.440 18.531 19.000 -0.048 0.000 0.818 468 A HN 0.561 nan 8.150 nan 0.000 0.443 469 K N -0.365 120.061 120.400 0.042 0.000 2.057 469 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 469 K C 2.049 178.739 176.600 0.150 0.000 1.049 469 K CA 1.776 58.127 56.287 0.108 0.000 0.931 469 K CB -0.125 32.416 32.500 0.068 0.000 0.714 469 K HN 0.415 nan 8.250 nan 0.000 0.440 470 E N 0.599 120.850 120.200 0.084 0.000 2.072 470 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 470 E C 1.607 178.255 176.600 0.080 0.000 0.985 470 E CA 1.520 57.961 56.400 0.067 0.000 0.801 470 E CB -0.235 29.483 29.700 0.029 0.000 0.750 470 E HN 0.376 nan 8.360 nan 0.000 0.452 471 A N -0.113 122.757 122.820 0.083 0.000 1.902 471 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 471 A C 2.183 179.882 177.584 0.192 0.000 1.181 471 A CA 1.418 53.513 52.037 0.097 0.000 0.623 471 A CB -0.936 18.087 19.000 0.039 0.000 0.818 471 A HN 0.465 nan 8.150 nan 0.000 0.443 472 F N 0.758 120.763 119.950 0.091 0.000 2.084 472 F HA -0.089 4.438 4.527 -0.001 0.000 0.296 472 F C 2.238 178.104 175.800 0.110 0.000 1.111 472 F CA 2.159 60.245 58.000 0.144 0.000 1.224 472 F CB -0.271 38.800 39.000 0.118 0.000 0.991 472 F HN 0.336 nan 8.300 nan 0.000 0.471 473 E N -0.563 119.672 120.200 0.059 0.000 2.112 473 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 473 E C 1.230 177.792 176.600 -0.063 0.000 0.979 473 E CA 1.148 57.522 56.400 -0.043 0.000 0.814 473 E CB -0.035 29.721 29.700 0.094 0.000 0.762 473 E HN 0.424 nan 8.360 nan 0.000 0.460 474 N N -0.490 118.204 118.700 -0.010 0.000 2.239 474 N HA 0.065 4.805 4.740 -0.000 0.000 0.208 474 N C 0.443 175.956 175.510 0.005 0.000 1.200 474 N CA 0.237 53.283 53.050 -0.007 0.000 0.895 474 N CB 1.168 39.660 38.487 0.009 0.000 1.085 474 N HN -0.020 nan 8.380 nan 0.000 0.500 475 G N 0.783 109.600 108.800 0.029 0.000 2.580 475 G HA2 0.297 4.257 3.960 -0.000 0.000 0.278 475 G HA3 0.297 4.257 3.960 -0.000 0.000 0.278 475 G C 1.042 175.984 174.900 0.070 0.000 1.212 475 G CA -0.460 44.672 45.100 0.054 0.000 0.939 475 G HN 0.031 nan 8.290 nan 0.000 0.513 476 L N -0.077 121.201 121.223 0.091 0.000 2.081 476 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 476 L C 2.271 179.231 176.870 0.150 0.000 1.080 476 L CA 1.670 56.569 54.840 0.098 0.000 0.754 476 L CB -0.504 41.620 42.059 0.109 0.000 0.893 476 L HN 0.781 nan 8.230 nan 0.000 0.433 477 W N 0.032 121.333 121.300 0.001 0.000 2.350 477 W HA -0.167 4.493 4.660 -0.000 0.000 0.289 477 W C 1.750 178.260 176.519 -0.014 0.000 1.215 477 W CA 1.245 58.602 57.345 0.022 0.000 1.236 477 W CB -0.235 29.264 29.460 0.064 0.000 1.130 477 W HN 0.388 nan 8.180 nan 0.000 0.541 478 G N 0.021 108.847 108.800 0.044 0.000 2.920 478 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.208 478 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.208 478 G C 1.393 176.197 174.900 -0.159 0.000 1.159 478 G CA 0.229 45.223 45.100 -0.178 0.000 0.784 478 G HN 0.227 nan 8.290 nan 0.000 0.535 479 K N -0.358 119.983 120.400 -0.098 0.000 2.424 479 K HA 0.253 4.573 4.320 -0.000 0.000 0.198 479 K C 1.117 177.669 176.600 -0.080 0.000 1.190 479 K CA -0.298 55.942 56.287 -0.078 0.000 0.935 479 K CB 0.464 32.939 32.500 -0.042 0.000 1.087 479 K HN 0.447 nan 8.250 nan 0.000 0.524 480 I N 0.984 121.497 120.570 -0.094 0.000 2.836 480 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 480 I C -0.266 175.778 176.117 -0.121 0.000 1.174 480 I CA -0.642 60.601 61.300 -0.096 0.000 1.405 480 I CB 0.276 38.220 38.000 -0.093 0.000 1.385 480 I HN -0.046 nan 8.210 nan 0.000 0.594 481 N N 3.313 121.961 118.700 -0.087 0.000 2.395 481 N HA 0.016 4.756 4.740 -0.000 0.000 0.246 481 N C 1.064 176.509 175.510 -0.108 0.000 1.246 481 N CA 0.591 53.594 53.050 -0.079 0.000 0.879 481 N CB 1.003 39.460 38.487 -0.051 0.000 1.098 481 N HN 0.860 nan 8.380 nan 0.000 0.444 482 A N 2.858 125.625 122.820 -0.089 0.000 1.927 482 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 482 A C 2.181 179.731 177.584 -0.057 0.000 1.185 482 A CA 1.832 53.821 52.037 -0.080 0.000 0.639 482 A CB -0.424 18.560 19.000 -0.027 0.000 0.820 482 A HN 0.781 nan 8.150 nan 0.000 0.451 483 R N -0.584 119.893 120.500 -0.039 0.000 2.096 483 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 483 R C 1.218 177.504 176.300 -0.024 0.000 1.127 483 R CA 1.773 57.858 56.100 -0.025 0.000 0.968 483 R CB -0.238 30.046 30.300 -0.026 0.000 0.861 483 R HN 0.483 nan 8.270 nan 0.000 0.440 484 D N -0.241 120.134 120.400 -0.041 0.000 2.194 484 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 484 D C 1.780 178.057 176.300 -0.038 0.000 0.964 484 D CA 0.644 54.627 54.000 -0.029 0.000 0.846 484 D CB -0.223 40.558 40.800 -0.032 0.000 0.962 484 D HN 0.241 nan 8.370 nan 0.000 0.490 485 R N 0.868 121.285 120.500 -0.137 0.000 2.091 485 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 485 R C 2.232 178.536 176.300 0.006 0.000 1.136 485 R CA 1.710 57.667 56.100 -0.239 0.000 0.959 485 R CB -0.548 29.445 30.300 -0.512 0.000 0.856 485 R HN 0.174 nan 8.270 nan 0.000 0.437 486 G N 1.028 109.850 108.800 0.036 0.000 2.440 486 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 486 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 486 G C 1.441 176.442 174.900 0.169 0.000 1.154 486 G CA 0.307 45.482 45.100 0.125 0.000 0.767 486 G HN 0.239 nan 8.290 nan 0.000 0.552 487 R N 0.036 120.602 120.500 0.109 0.000 2.091 487 R HA 0.035 4.375 4.340 -0.000 0.000 0.238 487 R C 2.656 179.065 176.300 0.181 0.000 1.136 487 R CA 0.734 56.906 56.100 0.120 0.000 0.959 487 R CB -0.883 29.454 30.300 0.062 0.000 0.856 487 R HN 0.404 nan 8.270 nan 0.000 0.437 488 L N 0.485 121.820 121.223 0.187 0.000 2.093 488 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 488 L C 2.429 179.450 176.870 0.252 0.000 1.085 488 L CA 0.989 55.964 54.840 0.225 0.000 0.755 488 L CB -0.368 41.878 42.059 0.312 0.000 0.904 488 L HN 0.123 nan 8.230 nan 0.000 0.435 489 L N -2.084 119.330 121.223 0.318 0.000 2.156 489 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 489 L C 2.472 179.527 176.870 0.308 0.000 1.095 489 L CA 1.048 56.102 54.840 0.356 0.000 0.770 489 L CB -0.514 41.830 42.059 0.476 0.000 0.914 489 L HN 0.157 nan 8.230 nan 0.000 0.439 490 Y N 0.703 121.114 120.300 0.185 0.000 2.242 490 Y HA -0.279 4.270 4.550 -0.000 0.000 0.291 490 Y C 2.839 178.804 175.900 0.108 0.000 1.137 490 Y CA 1.419 59.606 58.100 0.145 0.000 1.181 490 Y CB 0.052 38.574 38.460 0.104 0.000 0.989 490 Y HN 0.027 nan 8.280 nan 0.000 0.527 491 R N 0.327 120.985 120.500 0.263 0.000 2.075 491 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 491 R C 2.030 178.364 176.300 0.056 0.000 1.126 491 R CA 1.611 57.804 56.100 0.154 0.000 0.963 491 R CB -1.058 29.320 30.300 0.130 0.000 0.858 491 R HN 0.421 nan 8.270 nan 0.000 0.435 492 L N 0.385 121.617 121.223 0.015 0.000 2.042 492 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 492 L C 2.130 178.919 176.870 -0.135 0.000 1.076 492 L CA 2.276 57.041 54.840 -0.126 0.000 0.749 492 L CB -1.118 40.791 42.059 -0.249 0.000 0.893 492 L HN 0.278 nan 8.230 nan 0.000 0.432 493 A N -0.734 122.042 122.820 -0.073 0.000 1.908 493 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 493 A C 2.004 179.569 177.584 -0.033 0.000 1.181 493 A CA 1.998 54.017 52.037 -0.030 0.000 0.627 493 A CB -0.911 18.053 19.000 -0.060 0.000 0.818 493 A HN 0.556 nan 8.150 nan 0.000 0.445 494 D N -0.355 120.026 120.400 -0.032 0.000 2.117 494 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 494 D C 2.067 178.401 176.300 0.056 0.000 0.987 494 D CA 1.376 55.392 54.000 0.026 0.000 0.829 494 D CB -0.466 40.381 40.800 0.079 0.000 0.961 494 D HN 0.225 nan 8.370 nan 0.000 0.460 495 V N 1.007 120.948 119.914 0.046 0.000 2.343 495 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 495 V C 2.503 178.684 176.094 0.145 0.000 1.051 495 V CA 1.418 63.771 62.300 0.088 0.000 1.036 495 V CB -0.430 31.389 31.823 -0.007 0.000 0.654 495 V HN 0.200 nan 8.190 nan 0.000 0.451 496 M N -0.417 119.212 119.600 0.048 0.000 2.108 496 M HA -0.237 4.242 4.480 -0.000 0.000 0.261 496 M C 2.252 178.629 176.300 0.130 0.000 1.066 496 M CA 2.143 57.496 55.300 0.087 0.000 1.107 496 M CB -0.537 32.113 32.600 0.083 0.000 1.356 496 M HN 0.391 nan 8.290 nan 0.000 0.406 497 E N 0.567 120.824 120.200 0.095 0.000 2.077 497 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 497 E C 1.946 178.590 176.600 0.073 0.000 0.989 497 E CA 1.304 57.750 56.400 0.078 0.000 0.800 497 E CB 0.027 29.758 29.700 0.051 0.000 0.746 497 E HN 0.555 nan 8.360 nan 0.000 0.452 498 Q N -0.819 119.029 119.800 0.080 0.000 2.234 498 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 498 Q C 0.791 176.726 176.000 -0.109 0.000 0.980 498 Q CA 1.397 57.199 55.803 -0.001 0.000 0.869 498 Q CB -0.037 28.699 28.738 -0.003 0.000 0.912 498 Q HN 0.437 nan 8.270 nan 0.000 0.436 499 H N -0.695 118.386 119.070 0.019 0.000 2.486 499 H HA 0.056 4.612 4.556 -0.000 0.000 0.284 499 H C 1.370 176.722 175.328 0.040 0.000 1.103 499 H CA -0.063 55.998 56.048 0.022 0.000 1.089 499 H CB 0.295 30.066 29.762 0.014 0.000 1.603 499 H HN 0.314 nan 8.280 nan 0.000 0.557 500 Q N 0.424 120.296 119.800 0.120 0.000 2.119 500 Q HA -0.146 4.193 4.340 -0.000 0.000 0.201 500 Q C 0.794 176.850 176.000 0.093 0.000 0.972 500 Q CA 1.526 57.388 55.803 0.099 0.000 0.847 500 Q CB 0.097 28.875 28.738 0.067 0.000 0.903 500 Q HN 0.328 nan 8.270 nan 0.000 0.433 501 E N 1.650 121.913 120.200 0.106 0.000 2.077 501 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 501 E C 1.835 178.558 176.600 0.205 0.000 0.989 501 E CA 1.555 58.069 56.400 0.191 0.000 0.800 501 E CB -0.098 29.708 29.700 0.177 0.000 0.746 501 E HN 0.590 nan 8.360 nan 0.000 0.452 502 E N 0.489 120.769 120.200 0.133 0.000 2.051 502 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 502 E C 1.942 178.617 176.600 0.125 0.000 0.991 502 E CA 0.932 57.401 56.400 0.116 0.000 0.799 502 E CB -0.085 29.681 29.700 0.110 0.000 0.748 502 E HN 0.204 nan 8.360 nan 0.000 0.449 503 L N 0.294 121.597 121.223 0.133 0.000 2.046 503 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 503 L C 2.636 179.568 176.870 0.103 0.000 1.077 503 L CA 1.121 56.031 54.840 0.117 0.000 0.747 503 L CB -0.412 41.722 42.059 0.125 0.000 0.896 503 L HN 0.229 nan 8.230 nan 0.000 0.432 504 A N -0.706 122.173 122.820 0.100 0.000 1.969 504 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 504 A C 2.343 180.033 177.584 0.177 0.000 1.169 504 A CA 2.069 54.136 52.037 0.050 0.000 0.635 504 A CB -0.742 18.171 19.000 -0.145 0.000 0.810 504 A HN 0.383 nan 8.150 nan 0.000 0.445 505 T N 0.398 115.114 114.554 0.269 0.000 2.777 505 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 505 T C 1.779 176.533 174.700 0.089 0.000 1.040 505 T CA 1.440 63.652 62.100 0.186 0.000 1.141 505 T CB -0.393 68.530 68.868 0.092 0.000 0.868 505 T HN 0.437 nan 8.240 nan 0.000 0.444 506 I N 0.887 121.505 120.570 0.080 0.000 2.208 506 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 506 I C 2.706 178.853 176.117 0.051 0.000 1.097 506 I CA 1.288 62.623 61.300 0.059 0.000 1.363 506 I CB -0.309 37.731 38.000 0.066 0.000 1.051 506 I HN 0.183 nan 8.210 nan 0.000 0.413 507 E N 1.064 121.293 120.200 0.048 0.000 2.077 507 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 507 E C 2.189 178.771 176.600 -0.030 0.000 0.989 507 E CA 1.428 57.835 56.400 0.012 0.000 0.800 507 E CB -0.151 29.537 29.700 -0.019 0.000 0.746 507 E HN 0.438 nan 8.360 nan 0.000 0.452 508 A N 0.206 123.019 122.820 -0.012 0.000 1.883 508 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 508 A C 2.177 179.754 177.584 -0.011 0.000 1.186 508 A CA 1.533 53.564 52.037 -0.011 0.000 0.624 508 A CB -0.844 18.194 19.000 0.062 0.000 0.822 508 A HN 0.333 nan 8.150 nan 0.000 0.444 509 L N -0.478 120.749 121.223 0.006 0.000 2.017 509 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 509 L C 2.071 178.946 176.870 0.008 0.000 1.073 509 L CA 2.495 57.336 54.840 0.002 0.000 0.745 509 L CB -0.351 41.713 42.059 0.008 0.000 0.894 509 L HN 0.469 nan 8.230 nan 0.000 0.432 510 D N -1.864 118.550 120.400 0.022 0.000 2.240 510 D HA 0.065 4.704 4.640 -0.000 0.000 0.206 510 D C 1.701 178.031 176.300 0.050 0.000 0.963 510 D CA 1.028 55.052 54.000 0.040 0.000 0.863 510 D CB 0.338 41.171 40.800 0.055 0.000 0.973 510 D HN 0.288 nan 8.370 nan 0.000 0.501 511 A N -1.239 121.604 122.820 0.038 0.000 2.419 511 A HA 0.552 4.872 4.320 -0.000 0.000 0.233 511 A C 1.633 179.215 177.584 -0.003 0.000 1.217 511 A CA 0.711 52.780 52.037 0.053 0.000 0.944 511 A CB 0.189 19.241 19.000 0.087 0.000 1.025 511 A HN 0.282 nan 8.150 nan 0.000 0.524 512 G N -0.811 107.961 108.800 -0.047 0.000 2.143 512 G HA2 0.066 4.025 3.960 -0.000 0.000 0.248 512 G HA3 0.066 4.025 3.960 -0.000 0.000 0.248 512 G C 0.494 175.315 174.900 -0.131 0.000 0.991 512 G CA 0.351 45.387 45.100 -0.107 0.000 0.689 512 G HN 1.673 nan 8.290 nan 0.000 0.522 513 A N 0.032 122.763 122.820 -0.149 0.000 2.524 513 A HA 0.560 4.879 4.320 -0.000 0.000 0.250 513 A C 1.024 178.497 177.584 -0.184 0.000 1.078 513 A CA 0.416 52.296 52.037 -0.262 0.000 0.761 513 A CB 0.564 19.180 19.000 -0.639 0.000 1.012 513 A HN 1.297 nan 8.150 nan 0.000 0.500 514 V N 4.642 124.465 119.914 -0.151 0.000 2.509 514 V HA -0.150 3.969 4.120 -0.000 0.000 0.297 514 V C 1.370 177.434 176.094 -0.049 0.000 1.014 514 V CA 0.794 63.055 62.300 -0.066 0.000 1.127 514 V CB -0.762 31.028 31.823 -0.055 0.000 0.925 514 V HN 0.987 nan 8.190 nan 0.000 0.480 515 Y N 5.162 125.414 120.300 -0.080 0.000 2.081 515 Y HA -0.333 4.216 4.550 -0.000 0.000 0.280 515 Y C 2.647 178.525 175.900 -0.037 0.000 1.163 515 Y CA 2.622 60.685 58.100 -0.062 0.000 1.135 515 Y CB -0.412 38.026 38.460 -0.038 0.000 0.970 515 Y HN 0.838 nan 8.280 nan 0.000 0.498 516 T N -0.869 113.659 114.554 -0.042 0.000 2.759 516 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 516 T C 2.026 176.657 174.700 -0.116 0.000 1.042 516 T CA 1.551 63.590 62.100 -0.103 0.000 1.140 516 T CB -0.843 68.038 68.868 0.022 0.000 0.864 516 T HN 0.444 nan 8.240 nan 0.000 0.455 517 L N 0.796 121.970 121.223 -0.082 0.000 2.095 517 L HA 0.167 4.506 4.340 -0.000 0.000 0.204 517 L C 2.996 179.868 176.870 0.004 0.000 1.080 517 L CA 1.680 56.502 54.840 -0.029 0.000 0.759 517 L CB -1.236 40.780 42.059 -0.071 0.000 0.914 517 L HN 0.426 nan 8.230 nan 0.000 0.439 518 A N 0.211 122.943 122.820 -0.147 0.000 1.940 518 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 518 A C 2.236 179.760 177.584 -0.101 0.000 1.176 518 A CA 1.532 53.458 52.037 -0.184 0.000 0.631 518 A CB -0.700 18.095 19.000 -0.342 0.000 0.814 518 A HN 0.486 nan 8.150 nan 0.000 0.446 519 L N -0.912 120.153 121.223 -0.263 0.000 2.017 519 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 519 L C 2.724 179.560 176.870 -0.057 0.000 1.073 519 L CA 2.174 56.884 54.840 -0.216 0.000 0.745 519 L CB -0.314 41.538 42.059 -0.346 0.000 0.894 519 L HN 0.521 nan 8.230 nan 0.000 0.432 520 K N -1.581 118.806 120.400 -0.020 0.000 2.116 520 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 520 K C 1.615 178.266 176.600 0.085 0.000 1.052 520 K CA 1.503 57.812 56.287 0.038 0.000 0.952 520 K CB 0.249 32.780 32.500 0.052 0.000 0.729 520 K HN 0.214 nan 8.250 nan 0.000 0.446 521 T N -0.898 113.739 114.554 0.138 0.000 3.391 521 T HA 0.057 4.407 4.350 -0.000 0.000 0.233 521 T C 1.269 176.039 174.700 0.117 0.000 0.960 521 T CA 0.327 62.517 62.100 0.150 0.000 1.342 521 T CB -0.499 68.527 68.868 0.264 0.000 1.124 521 T HN 0.186 nan 8.240 nan 0.000 0.396 522 H N 0.855 119.955 119.070 0.050 0.000 2.325 522 H HA -0.063 4.493 4.556 -0.000 0.000 0.293 522 H C 2.077 177.422 175.328 0.028 0.000 1.106 522 H CA 1.823 57.898 56.048 0.044 0.000 1.247 522 H CB -0.586 29.219 29.762 0.071 0.000 1.359 522 H HN 0.117 nan 8.280 nan 0.000 0.488 523 V N -1.049 118.966 119.914 0.169 0.000 2.521 523 V HA 0.067 4.187 4.120 -0.000 0.000 0.239 523 V C 2.644 178.802 176.094 0.106 0.000 1.053 523 V CA 1.209 63.581 62.300 0.120 0.000 1.073 523 V CB -0.847 31.027 31.823 0.086 0.000 0.746 523 V HN 0.586 nan 8.190 nan 0.000 0.476 524 G N -0.272 108.578 108.800 0.082 0.000 2.469 524 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 524 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 524 G C 1.655 176.608 174.900 0.089 0.000 1.150 524 G CA 1.433 46.577 45.100 0.074 0.000 0.763 524 G HN 0.397 nan 8.290 nan 0.000 0.561 525 M N 0.572 120.227 119.600 0.092 0.000 2.254 525 M HA 0.005 4.484 4.480 -0.000 0.000 0.265 525 M C 2.667 179.069 176.300 0.170 0.000 1.066 525 M CA 1.121 56.488 55.300 0.112 0.000 1.123 525 M CB 0.059 32.728 32.600 0.115 0.000 1.388 525 M HN 0.230 nan 8.290 nan 0.000 0.425 526 S N 1.009 116.809 115.700 0.167 0.000 2.368 526 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 526 S C 1.669 176.463 174.600 0.323 0.000 1.030 526 S CA 1.397 59.735 58.200 0.231 0.000 0.999 526 S CB -0.429 62.891 63.200 0.199 0.000 0.844 526 S HN 0.493 nan 8.310 nan 0.000 0.459 527 I N 1.570 122.286 120.570 0.243 0.000 2.179 527 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 527 I C 2.710 178.934 176.117 0.177 0.000 1.088 527 I CA 1.226 62.655 61.300 0.216 0.000 1.357 527 I CB -0.439 37.635 38.000 0.123 0.000 1.051 527 I HN 0.326 nan 8.210 nan 0.000 0.409 528 Q N 0.059 119.937 119.800 0.130 0.000 2.135 528 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 528 Q C 2.233 178.314 176.000 0.135 0.000 0.981 528 Q CA 2.125 57.986 55.803 0.097 0.000 0.856 528 Q CB -0.276 28.494 28.738 0.053 0.000 0.902 528 Q HN 0.535 nan 8.270 nan 0.000 0.425 529 T N 0.478 115.133 114.554 0.168 0.000 2.737 529 T HA -0.120 4.229 4.350 -0.000 0.000 0.265 529 T C 1.434 176.270 174.700 0.227 0.000 1.038 529 T CA 1.128 63.336 62.100 0.180 0.000 1.144 529 T CB -0.359 68.616 68.868 0.180 0.000 0.866 529 T HN 0.190 nan 8.240 nan 0.000 0.434 530 F N 1.375 121.488 119.950 0.271 0.000 2.134 530 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 530 F C 2.701 178.615 175.800 0.190 0.000 1.097 530 F CA 1.113 59.265 58.000 0.254 0.000 1.264 530 F CB -0.237 38.880 39.000 0.195 0.000 1.001 530 F HN -0.041 nan 8.300 nan 0.000 0.479 531 R N -1.233 119.397 120.500 0.217 0.000 2.092 531 R HA -0.206 4.134 4.340 -0.000 0.000 0.231 531 R C 2.117 178.526 176.300 0.182 0.000 1.119 531 R CA 1.636 57.769 56.100 0.054 0.000 0.970 531 R CB -0.782 29.443 30.300 -0.125 0.000 0.864 531 R HN 0.331 nan 8.270 nan 0.000 0.440 532 Y N 0.443 120.757 120.300 0.023 0.000 2.114 532 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 532 Y C 1.753 177.607 175.900 -0.077 0.000 1.143 532 Y CA 1.603 59.636 58.100 -0.112 0.000 1.135 532 Y CB -0.343 37.947 38.460 -0.283 0.000 0.980 532 Y HN -0.115 nan 8.280 nan 0.000 0.499 533 F N -0.121 119.951 119.950 0.205 0.000 2.325 533 F HA 0.004 4.531 4.527 -0.001 0.000 0.299 533 F C 2.534 178.439 175.800 0.176 0.000 1.090 533 F CA 0.895 59.012 58.000 0.195 0.000 1.392 533 F CB -1.076 38.042 39.000 0.197 0.000 1.053 533 F HN 0.160 nan 8.300 nan 0.000 0.521 534 A N 0.318 123.349 122.820 0.351 0.000 1.948 534 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 534 A C 2.567 180.254 177.584 0.171 0.000 1.177 534 A CA 1.866 54.087 52.037 0.307 0.000 0.636 534 A CB -1.569 17.665 19.000 0.390 0.000 0.815 534 A HN 0.395 nan 8.150 nan 0.000 0.449 535 G N -2.549 106.274 108.800 0.037 0.000 2.471 535 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 535 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 535 G C 1.294 176.040 174.900 -0.256 0.000 1.125 535 G CA 0.656 45.661 45.100 -0.157 0.000 0.775 535 G HN 0.688 nan 8.290 nan 0.000 0.548 536 W N -0.079 121.163 121.300 -0.097 0.000 2.518 536 W HA 0.031 4.690 4.660 -0.001 0.000 0.273 536 W C 2.542 179.069 176.519 0.013 0.000 1.247 536 W CA 0.026 57.337 57.345 -0.056 0.000 1.288 536 W CB -0.111 29.349 29.460 0.001 0.000 1.107 536 W HN 0.147 nan 8.180 nan 0.000 0.586 537 C N 0.670 120.121 119.300 0.252 0.000 2.398 537 C HA -0.240 4.220 4.460 -0.000 0.000 0.276 537 C C 2.009 177.073 174.990 0.124 0.000 1.222 537 C CA 1.794 60.916 59.018 0.174 0.000 1.746 537 C CB -1.294 26.508 27.740 0.102 0.000 2.039 537 C HN 0.467 nan 8.230 nan 0.000 0.470 538 D N -0.012 120.436 120.400 0.080 0.000 2.325 538 D HA -0.008 4.631 4.640 -0.000 0.000 0.225 538 D C 1.082 177.424 176.300 0.069 0.000 1.096 538 D CA 0.405 54.435 54.000 0.050 0.000 0.844 538 D CB -0.598 40.207 40.800 0.008 0.000 0.925 538 D HN 0.475 nan 8.370 nan 0.000 0.513 539 K N -0.021 120.466 120.400 0.144 0.000 2.402 539 K HA 0.291 4.611 4.320 -0.000 0.000 0.204 539 K C 0.314 177.127 176.600 0.355 0.000 1.056 539 K CA -0.319 56.089 56.287 0.202 0.000 1.069 539 K CB 1.153 33.693 32.500 0.067 0.000 0.888 539 K HN 0.124 nan 8.250 nan 0.000 0.546 540 I N 2.702 123.441 120.570 0.282 0.000 2.436 540 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 540 I C -0.113 176.072 176.117 0.114 0.000 1.083 540 I CA 0.401 61.807 61.300 0.175 0.000 1.372 540 I CB 0.426 38.500 38.000 0.122 0.000 1.408 540 I HN 0.055 nan 8.210 nan 0.000 0.516 541 Q N 4.279 124.135 119.800 0.092 0.000 2.372 541 Q HA 0.529 4.869 4.340 -0.000 0.000 0.273 541 Q C 0.085 176.114 176.000 0.049 0.000 1.078 541 Q CA -0.705 55.141 55.803 0.071 0.000 0.806 541 Q CB 2.665 31.451 28.738 0.080 0.000 1.332 541 Q HN 0.773 nan 8.270 nan 0.000 0.435 542 G N 0.485 109.312 108.800 0.043 0.000 2.574 542 G HA2 0.779 4.738 3.960 -0.000 0.000 0.248 542 G HA3 0.779 4.738 3.960 -0.000 0.000 0.248 542 G C -1.097 173.825 174.900 0.036 0.000 1.422 542 G CA -0.196 44.926 45.100 0.037 0.000 1.051 542 G HN 0.625 nan 8.290 nan 0.000 0.560 543 A N -1.261 121.581 122.820 0.036 0.000 2.479 543 A HA 0.830 5.149 4.320 -0.000 0.000 0.296 543 A C -0.140 177.467 177.584 0.038 0.000 1.121 543 A CA -0.082 51.975 52.037 0.033 0.000 0.743 543 A CB 1.531 20.548 19.000 0.029 0.000 1.323 543 A HN 1.418 nan 8.150 nan 0.000 0.415 544 T N -0.773 113.801 114.554 0.033 0.000 2.829 544 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 544 T C -0.609 174.112 174.700 0.034 0.000 0.999 544 T CA -0.338 61.783 62.100 0.036 0.000 0.983 544 T CB 0.594 69.476 68.868 0.024 0.000 0.968 544 T HN 0.470 nan 8.240 nan 0.000 0.446 545 I N 4.087 124.682 120.570 0.042 0.000 2.498 545 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 545 I C -2.141 173.998 176.117 0.037 0.000 1.032 545 I CA -2.795 58.527 61.300 0.036 0.000 1.073 545 I CB 2.896 40.919 38.000 0.037 0.000 1.251 545 I HN 0.498 nan 8.210 nan 0.000 0.426 546 P HA 0.121 nan 4.420 nan 0.000 0.225 546 P C -0.140 177.173 177.300 0.022 0.000 1.813 546 P CA -0.193 62.922 63.100 0.024 0.000 1.013 546 P CB -0.459 31.251 31.700 0.017 0.000 1.961 547 I N -1.118 119.469 120.570 0.028 0.000 3.060 547 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 547 I C 0.163 176.289 176.117 0.014 0.000 1.190 547 I CA -0.377 60.936 61.300 0.023 0.000 1.363 547 I CB -0.414 37.605 38.000 0.032 0.000 1.396 547 I HN -0.085 nan 8.210 nan 0.000 0.607 548 N N 3.194 121.899 118.700 0.007 0.000 2.454 548 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 548 N C -0.226 175.281 175.510 -0.006 0.000 1.228 548 N CA -0.010 53.039 53.050 -0.001 0.000 0.900 548 N CB 0.284 38.770 38.487 -0.003 0.000 1.089 548 N HN 0.468 nan 8.380 nan 0.000 0.449 549 Q N 0.628 120.418 119.800 -0.018 0.000 2.257 549 Q HA 0.374 4.714 4.340 -0.000 0.000 0.255 549 Q C -0.429 175.548 176.000 -0.038 0.000 0.920 549 Q CA -0.539 55.242 55.803 -0.036 0.000 0.927 549 Q CB 1.360 30.067 28.738 -0.051 0.000 1.229 549 Q HN 0.594 nan 8.270 nan 0.000 0.433 550 A N 4.742 127.536 122.820 -0.044 0.000 3.048 550 A HA 0.088 4.408 4.320 -0.000 0.000 0.264 550 A C 0.351 177.907 177.584 -0.047 0.000 1.796 550 A CA -0.319 51.696 52.037 -0.037 0.000 1.445 550 A CB -0.270 18.712 19.000 -0.029 0.000 1.074 550 A HN 0.415 nan 8.150 nan 0.000 0.621 551 R N 1.466 121.940 120.500 -0.044 0.000 2.638 551 R HA 0.035 4.375 4.340 -0.000 0.000 0.268 551 R C -1.416 174.863 176.300 -0.036 0.000 1.006 551 R CA -0.579 55.494 56.100 -0.045 0.000 1.088 551 R CB 0.080 30.359 30.300 -0.035 0.000 0.950 551 R HN 0.454 nan 8.270 nan 0.000 0.419 552 P HA -0.016 nan 4.420 nan 0.000 0.245 552 P C -0.372 176.888 177.300 -0.067 0.000 1.212 552 P CA 0.421 63.495 63.100 -0.043 0.000 0.774 552 P CB 0.320 32.002 31.700 -0.030 0.000 0.999 553 N N 1.183 119.835 118.700 -0.080 0.000 2.379 553 N HA 0.219 4.958 4.740 -0.000 0.000 0.260 553 N C 0.462 175.846 175.510 -0.211 0.000 1.254 553 N CA -0.137 52.833 53.050 -0.133 0.000 0.958 553 N CB 0.918 39.343 38.487 -0.103 0.000 1.208 553 N HN 0.039 nan 8.380 nan 0.000 0.532 554 R N -0.071 120.184 120.500 -0.407 0.000 2.873 554 R HA 0.471 4.811 4.340 -0.000 0.000 0.264 554 R C -0.773 175.223 176.300 -0.507 0.000 1.026 554 R CA -0.675 55.097 56.100 -0.546 0.000 1.002 554 R CB 1.163 30.917 30.300 -0.910 0.000 1.174 554 R HN 0.586 nan 8.270 nan 0.000 0.488 555 N N 0.098 118.658 118.700 -0.234 0.000 2.235 555 N HA 0.448 5.187 4.740 -0.000 0.000 0.293 555 N C -1.959 173.669 175.510 0.197 0.000 1.083 555 N CA -0.716 52.353 53.050 0.032 0.000 0.801 555 N CB 2.141 40.652 38.487 0.040 0.000 1.559 555 N HN 0.196 nan 8.380 nan 0.000 0.472 556 L N 0.870 122.291 121.223 0.330 0.000 2.385 556 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 556 L C -1.218 175.829 176.870 0.294 0.000 0.990 556 L CA 0.009 54.991 54.840 0.238 0.000 0.821 556 L CB 1.997 44.086 42.059 0.049 0.000 1.279 556 L HN 0.529 nan 8.230 nan 0.000 0.412 557 T N 6.234 120.902 114.554 0.190 0.000 2.841 557 T HA 0.751 5.100 4.350 -0.000 0.000 0.285 557 T C -0.903 173.882 174.700 0.142 0.000 0.991 557 T CA -0.334 61.874 62.100 0.179 0.000 0.966 557 T CB 1.209 70.144 68.868 0.111 0.000 0.962 557 T HN 0.634 nan 8.240 nan 0.000 0.438 558 L N 0.740 122.061 121.223 0.163 0.000 2.327 558 L HA 1.010 5.350 4.340 -0.000 0.000 0.258 558 L C -0.042 176.882 176.870 0.090 0.000 1.024 558 L CA -0.911 53.999 54.840 0.117 0.000 0.825 558 L CB 1.459 43.597 42.059 0.132 0.000 1.386 558 L HN 0.605 nan 8.230 nan 0.000 0.417 559 T N -1.853 112.740 114.554 0.065 0.000 2.885 559 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 559 T C -0.673 174.057 174.700 0.050 0.000 1.019 559 T CA -0.770 61.360 62.100 0.050 0.000 1.010 559 T CB 1.708 70.597 68.868 0.035 0.000 1.022 559 T HN 0.835 nan 8.240 nan 0.000 0.466 560 K N 1.646 122.073 120.400 0.044 0.000 2.376 560 K HA 0.358 4.678 4.320 -0.000 0.000 0.257 560 K C -0.648 175.976 176.600 0.040 0.000 0.939 560 K CA -0.880 55.433 56.287 0.044 0.000 0.809 560 K CB 1.035 33.562 32.500 0.045 0.000 1.121 560 K HN 0.489 nan 8.250 nan 0.000 0.425 561 K N 3.349 123.773 120.400 0.041 0.000 2.234 561 K HA 0.247 4.567 4.320 -0.000 0.000 0.282 561 K C -0.520 176.114 176.600 0.056 0.000 1.039 561 K CA -0.176 56.137 56.287 0.043 0.000 0.928 561 K CB 1.414 33.938 32.500 0.039 0.000 1.039 561 K HN 0.661 nan 8.250 nan 0.000 0.470 562 E N 2.516 122.756 120.200 0.067 0.000 2.393 562 E HA 0.354 4.704 4.350 -0.000 0.000 0.273 562 E C -2.581 174.092 176.600 0.123 0.000 0.918 562 E CA -2.261 54.195 56.400 0.095 0.000 0.773 562 E CB 2.104 31.861 29.700 0.095 0.000 1.275 562 E HN 0.225 nan 8.360 nan 0.000 0.451 563 P HA -0.062 nan 4.420 nan 0.000 0.272 563 P C 0.806 178.187 177.300 0.134 0.000 1.230 563 P CA -0.162 63.063 63.100 0.208 0.000 0.788 563 P CB 0.582 32.522 31.700 0.399 0.000 0.949 564 V N -0.985 118.952 119.914 0.038 0.000 2.788 564 V HA 0.350 4.470 4.120 -0.000 0.000 0.251 564 V C 0.981 176.941 176.094 -0.223 0.000 1.068 564 V CA 1.563 63.840 62.300 -0.037 0.000 1.090 564 V CB -1.322 30.492 31.823 -0.015 0.000 0.710 564 V HN 0.850 nan 8.190 nan 0.000 0.467 565 G N -0.215 108.250 108.800 -0.558 0.000 2.317 565 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.196 565 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.196 565 G C -0.611 173.879 174.900 -0.683 0.000 1.255 565 G CA -0.333 44.075 45.100 -1.153 0.000 1.243 565 G HN 0.739 nan 8.290 nan 0.000 0.535 566 V N 0.859 120.531 119.914 -0.404 0.000 2.508 566 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 566 V C 0.661 176.696 176.094 -0.098 0.000 1.041 566 V CA -0.077 62.110 62.300 -0.188 0.000 1.016 566 V CB 0.265 32.015 31.823 -0.122 0.000 0.984 566 V HN 0.860 nan 8.190 nan 0.000 0.478 567 C N 3.896 123.173 119.300 -0.039 0.000 2.529 567 C HA 0.864 5.324 4.460 -0.000 0.000 0.329 567 C C 0.813 175.823 174.990 0.035 0.000 1.194 567 C CA -0.740 58.300 59.018 0.037 0.000 1.779 567 C CB 1.243 29.067 27.740 0.141 0.000 2.322 567 C HN 1.033 nan 8.230 nan 0.000 0.500 568 G N 1.344 110.178 108.800 0.057 0.000 2.415 568 G HA2 0.734 4.693 3.960 -0.000 0.000 0.327 568 G HA3 0.734 4.693 3.960 -0.000 0.000 0.327 568 G C -1.141 173.819 174.900 0.100 0.000 1.182 568 G CA -0.276 44.859 45.100 0.059 0.000 0.924 568 G HN 0.705 nan 8.290 nan 0.000 0.470 569 I N 1.865 122.492 120.570 0.094 0.000 2.436 569 I HA 0.334 4.503 4.170 -0.000 0.000 0.289 569 I C -0.671 175.505 176.117 0.100 0.000 1.010 569 I CA -0.904 60.459 61.300 0.106 0.000 1.098 569 I CB 2.394 40.441 38.000 0.078 0.000 1.266 569 I HN 0.066 nan 8.210 nan 0.000 0.434 570 V N 7.427 127.420 119.914 0.131 0.000 2.444 570 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 570 V C -0.133 175.974 176.094 0.021 0.000 1.022 570 V CA -0.472 61.916 62.300 0.146 0.000 0.850 570 V CB 1.686 33.697 31.823 0.313 0.000 0.992 570 V HN 0.564 nan 8.190 nan 0.000 0.426 571 I N 3.768 124.320 120.570 -0.029 0.000 3.002 571 I HA 0.853 5.023 4.170 -0.000 0.000 0.310 571 I C -2.698 173.334 176.117 -0.142 0.000 1.087 571 I CA -2.405 58.813 61.300 -0.137 0.000 1.017 571 I CB 2.534 40.475 38.000 -0.099 0.000 1.226 571 I HN 0.383 nan 8.210 nan 0.000 0.443 572 P HA 0.250 nan 4.420 nan 0.000 0.310 572 P C -0.317 176.883 177.300 -0.166 0.000 1.309 572 P CA -0.264 62.663 63.100 -0.288 0.000 0.769 572 P CB 0.621 31.998 31.700 -0.539 0.000 1.327 573 W N -0.038 121.244 121.300 -0.029 0.000 3.177 573 W HA 0.099 4.758 4.660 -0.000 0.000 0.309 573 W C 0.865 177.372 176.519 -0.020 0.000 1.224 573 W CA 0.137 57.472 57.345 -0.016 0.000 1.718 573 W CB -1.400 28.048 29.460 -0.021 0.000 1.078 573 W HN 0.226 nan 8.180 nan 0.000 0.618 574 N N 1.848 120.402 118.700 -0.244 0.000 2.216 574 N HA -0.203 4.537 4.740 -0.000 0.000 0.183 574 N C -0.239 175.042 175.510 -0.380 0.000 1.017 574 N CA 0.962 53.842 53.050 -0.284 0.000 0.861 574 N CB -1.124 37.018 38.487 -0.576 0.000 0.986 574 N HN 0.223 nan 8.380 nan 0.000 0.428 575 Y N 0.096 120.307 120.300 -0.149 0.000 2.662 575 Y HA 0.419 4.969 4.550 -0.000 0.000 0.358 575 Y C -1.776 174.037 175.900 -0.146 0.000 1.041 575 Y CA -2.050 55.924 58.100 -0.210 0.000 1.184 575 Y CB 2.058 40.236 38.460 -0.470 0.000 1.114 575 Y HN -0.005 nan 8.280 nan 0.000 0.650 576 P HA -0.232 nan 4.420 nan 0.000 0.214 576 P C 1.789 179.092 177.300 0.006 0.000 1.163 576 P CA 1.126 64.263 63.100 0.061 0.000 0.883 576 P CB 0.468 32.234 31.700 0.110 0.000 0.788 577 L N -1.697 119.550 121.223 0.039 0.000 2.056 577 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 577 L C 2.410 179.223 176.870 -0.095 0.000 1.078 577 L CA 1.788 56.622 54.840 -0.009 0.000 0.749 577 L CB -1.084 41.016 42.059 0.068 0.000 0.901 577 L HN -0.117 nan 8.230 nan 0.000 0.433 578 M N -1.918 117.592 119.600 -0.149 0.000 2.132 578 M HA -0.200 4.279 4.480 -0.000 0.000 0.263 578 M C 2.016 177.925 176.300 -0.651 0.000 1.065 578 M CA 1.524 56.597 55.300 -0.379 0.000 1.122 578 M CB 0.023 32.289 32.600 -0.555 0.000 1.365 578 M HN 0.255 nan 8.290 nan 0.000 0.411 579 M N -0.003 119.272 119.600 -0.542 0.000 2.132 579 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 579 M C 2.215 178.380 176.300 -0.225 0.000 1.065 579 M CA 1.493 56.510 55.300 -0.471 0.000 1.122 579 M CB -1.510 30.909 32.600 -0.301 0.000 1.365 579 M HN 0.414 nan 8.290 nan 0.000 0.411 580 L N -0.166 120.944 121.223 -0.188 0.000 1.990 580 L HA -0.261 4.078 4.340 -0.000 0.000 0.213 580 L C 2.436 179.206 176.870 -0.166 0.000 1.072 580 L CA 1.590 56.330 54.840 -0.167 0.000 0.755 580 L CB -0.294 41.632 42.059 -0.223 0.000 0.889 580 L HN 0.224 nan 8.230 nan 0.000 0.432 581 S N -0.827 114.781 115.700 -0.154 0.000 2.356 581 S HA -0.198 4.271 4.470 -0.000 0.000 0.223 581 S C 1.439 175.982 174.600 -0.094 0.000 1.032 581 S CA 1.484 59.620 58.200 -0.107 0.000 1.005 581 S CB -0.576 62.668 63.200 0.073 0.000 0.867 581 S HN 0.535 nan 8.310 nan 0.000 0.449 582 W N 1.969 123.161 121.300 -0.179 0.000 2.290 582 W HA -0.149 4.511 4.660 -0.000 0.000 0.328 582 W C 2.342 178.747 176.519 -0.191 0.000 1.272 582 W CA 0.973 58.247 57.345 -0.117 0.000 1.262 582 W CB -1.061 28.372 29.460 -0.045 0.000 1.151 582 W HN 0.320 nan 8.180 nan 0.000 0.473 583 K N -1.455 119.002 120.400 0.096 0.000 2.076 583 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 583 K C 1.993 178.461 176.600 -0.221 0.000 1.051 583 K CA 1.815 58.102 56.287 0.000 0.000 0.949 583 K CB -0.636 31.919 32.500 0.090 0.000 0.726 583 K HN -0.014 nan 8.250 nan 0.000 0.443 584 T N 1.069 115.516 114.554 -0.177 0.000 2.777 584 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 584 T C 1.979 176.554 174.700 -0.210 0.000 1.040 584 T CA 1.257 63.274 62.100 -0.138 0.000 1.141 584 T CB -0.201 68.684 68.868 0.028 0.000 0.868 584 T HN 0.286 nan 8.240 nan 0.000 0.444 585 A N 1.476 124.003 122.820 -0.489 0.000 1.902 585 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 585 A C 2.615 179.916 177.584 -0.472 0.000 1.181 585 A CA 1.832 53.530 52.037 -0.565 0.000 0.623 585 A CB -1.051 17.458 19.000 -0.819 0.000 0.818 585 A HN 0.503 nan 8.150 nan 0.000 0.443 586 A N -1.256 121.030 122.820 -0.891 0.000 1.897 586 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 586 A C 2.379 179.549 177.584 -0.689 0.000 1.181 586 A CA 1.509 52.906 52.037 -1.066 0.000 0.620 586 A CB -1.404 16.954 19.000 -1.069 0.000 0.821 586 A HN 0.783 nan 8.150 nan 0.000 0.443 587 C N -0.299 118.401 119.300 -0.999 0.000 2.413 587 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 587 C C 2.608 177.458 174.990 -0.233 0.000 1.236 587 C CA 1.378 59.801 59.018 -0.992 0.000 1.735 587 C CB -1.460 25.770 27.740 -0.850 0.000 2.031 587 C HN 0.580 nan 8.230 nan 0.000 0.474 588 L N 0.875 122.078 121.223 -0.035 0.000 2.109 588 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 588 L C 3.039 180.153 176.870 0.407 0.000 1.086 588 L CA 1.351 56.390 54.840 0.332 0.000 0.760 588 L CB -0.918 41.378 42.059 0.395 0.000 0.910 588 L HN 0.424 nan 8.230 nan 0.000 0.437 589 A N 0.462 123.420 122.820 0.229 0.000 1.940 589 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 589 A C 2.363 180.047 177.584 0.167 0.000 1.176 589 A CA 1.803 53.977 52.037 0.229 0.000 0.631 589 A CB -0.548 18.619 19.000 0.279 0.000 0.814 589 A HN 0.405 nan 8.150 nan 0.000 0.446 590 A N -2.095 120.800 122.820 0.125 0.000 2.235 590 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 590 A C 1.771 179.453 177.584 0.163 0.000 1.172 590 A CA 1.245 53.360 52.037 0.129 0.000 0.786 590 A CB -0.845 18.234 19.000 0.132 0.000 0.804 590 A HN 1.925 nan 8.150 nan 0.000 0.479 591 G N -0.896 108.035 108.800 0.218 0.000 2.141 591 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.231 591 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.231 591 G C -0.029 175.213 174.900 0.570 0.000 0.984 591 G CA 0.053 45.297 45.100 0.240 0.000 0.660 591 G HN 0.504 nan 8.290 nan 0.000 0.525 592 N N 0.532 119.520 118.700 0.481 0.000 2.413 592 N HA 0.593 5.332 4.740 -0.000 0.000 0.266 592 N C 0.577 176.304 175.510 0.362 0.000 1.238 592 N CA 0.738 53.984 53.050 0.326 0.000 0.972 592 N CB 0.971 39.519 38.487 0.102 0.000 1.210 592 N HN 0.545 nan 8.380 nan 0.000 0.547 593 T N -3.227 111.407 114.554 0.134 0.000 2.942 593 T HA 0.673 5.022 4.350 -0.000 0.000 0.289 593 T C -0.389 174.293 174.700 -0.029 0.000 1.044 593 T CA -0.766 61.338 62.100 0.008 0.000 1.023 593 T CB 1.566 70.461 68.868 0.045 0.000 1.123 593 T HN 0.234 nan 8.240 nan 0.000 0.512 594 V N 0.619 120.507 119.914 -0.043 0.000 3.012 594 V HA 0.676 4.796 4.120 -0.000 0.000 0.307 594 V C -1.526 174.565 176.094 -0.004 0.000 1.166 594 V CA -0.731 61.560 62.300 -0.014 0.000 0.974 594 V CB 2.365 34.188 31.823 0.000 0.000 1.040 594 V HN 0.987 nan 8.190 nan 0.000 0.428 595 V N 7.033 126.949 119.914 0.004 0.000 2.409 595 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 595 V C -0.248 175.873 176.094 0.044 0.000 1.020 595 V CA -0.391 61.918 62.300 0.015 0.000 0.848 595 V CB 1.494 33.306 31.823 -0.018 0.000 0.990 595 V HN 0.672 nan 8.190 nan 0.000 0.430 596 I N 4.966 125.576 120.570 0.068 0.000 2.377 596 I HA 0.475 4.644 4.170 -0.000 0.000 0.293 596 I C 0.129 176.294 176.117 0.080 0.000 0.987 596 I CA -0.540 60.804 61.300 0.073 0.000 1.185 596 I CB 1.542 39.590 38.000 0.080 0.000 1.341 596 I HN 0.333 nan 8.210 nan 0.000 0.455 597 K N 8.569 129.015 120.400 0.077 0.000 2.404 597 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 597 K C -2.564 174.082 176.600 0.077 0.000 1.026 597 K CA -1.952 54.384 56.287 0.083 0.000 0.951 597 K CB 1.371 33.922 32.500 0.085 0.000 1.203 597 K HN 0.213 nan 8.250 nan 0.000 0.446 598 P HA 0.071 nan 4.420 nan 0.000 0.274 598 P C -0.510 176.844 177.300 0.089 0.000 1.237 598 P CA -0.442 62.706 63.100 0.080 0.000 0.793 598 P CB 0.598 32.359 31.700 0.102 0.000 0.977 599 A N 1.717 124.594 122.820 0.095 0.000 2.531 599 A HA -0.076 4.244 4.320 -0.000 0.000 0.236 599 A C 1.743 179.386 177.584 0.097 0.000 1.062 599 A CA 0.103 52.212 52.037 0.120 0.000 0.760 599 A CB -0.569 18.564 19.000 0.223 0.000 0.995 599 A HN 0.709 nan 8.150 nan 0.000 0.501 600 Q N 1.607 121.425 119.800 0.031 0.000 2.135 600 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 600 Q C 1.634 177.679 176.000 0.074 0.000 0.981 600 Q CA 2.409 58.191 55.803 -0.036 0.000 0.856 600 Q CB -0.339 28.254 28.738 -0.241 0.000 0.902 600 Q HN 0.973 nan 8.270 nan 0.000 0.425 601 V N -1.946 117.957 119.914 -0.018 0.000 2.970 601 V HA -0.006 4.113 4.120 -0.000 0.000 0.260 601 V C 1.040 177.165 176.094 0.051 0.000 1.100 601 V CA 1.253 63.521 62.300 -0.053 0.000 1.122 601 V CB -0.484 31.084 31.823 -0.425 0.000 0.721 601 V HN 0.421 nan 8.190 nan 0.000 0.483 602 T N -2.075 112.546 114.554 0.112 0.000 3.542 602 T HA 0.475 4.825 4.350 -0.000 0.000 0.276 602 T C -1.631 173.152 174.700 0.138 0.000 1.412 602 T CA -0.712 61.465 62.100 0.129 0.000 1.664 602 T CB 1.350 70.314 68.868 0.159 0.000 0.863 602 T HN 0.384 nan 8.240 nan 0.000 0.661 603 P HA 0.255 nan 4.420 nan 0.000 0.252 603 P C 1.427 178.805 177.300 0.130 0.000 1.218 603 P CA -0.163 63.032 63.100 0.158 0.000 0.807 603 P CB 0.397 32.222 31.700 0.208 0.000 1.072 604 L N 0.364 121.651 121.223 0.107 0.000 2.072 604 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 604 L C 2.693 179.624 176.870 0.101 0.000 1.079 604 L CA 2.323 57.219 54.840 0.094 0.000 0.752 604 L CB -1.729 40.372 42.059 0.071 0.000 0.906 604 L HN 0.069 nan 8.230 nan 0.000 0.436 605 T N -2.105 112.511 114.554 0.103 0.000 2.833 605 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 605 T C 1.974 176.760 174.700 0.144 0.000 1.054 605 T CA 0.910 63.078 62.100 0.114 0.000 1.135 605 T CB -0.405 68.528 68.868 0.108 0.000 0.869 605 T HN 0.308 nan 8.240 nan 0.000 0.466 606 A N 1.809 124.708 122.820 0.131 0.000 1.908 606 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 606 A C 2.435 180.143 177.584 0.207 0.000 1.181 606 A CA 1.357 53.489 52.037 0.158 0.000 0.627 606 A CB -0.891 18.180 19.000 0.119 0.000 0.818 606 A HN 0.546 nan 8.150 nan 0.000 0.445 607 L N -1.220 120.108 121.223 0.175 0.000 2.109 607 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 607 L C 2.569 179.527 176.870 0.146 0.000 1.086 607 L CA 1.603 56.564 54.840 0.201 0.000 0.760 607 L CB -0.368 41.807 42.059 0.194 0.000 0.910 607 L HN 0.327 nan 8.230 nan 0.000 0.437 608 K N 0.745 121.206 120.400 0.102 0.000 2.025 608 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 608 K C 2.014 178.621 176.600 0.012 0.000 1.049 608 K CA 1.523 57.840 56.287 0.050 0.000 0.933 608 K CB -0.599 31.936 32.500 0.057 0.000 0.714 608 K HN 0.111 nan 8.250 nan 0.000 0.438 609 F N 0.877 120.789 119.950 -0.063 0.000 2.115 609 F HA -0.252 4.275 4.527 -0.001 0.000 0.300 609 F C 1.819 177.497 175.800 -0.204 0.000 1.092 609 F CA 1.993 59.926 58.000 -0.111 0.000 1.245 609 F CB -0.734 38.234 39.000 -0.052 0.000 0.995 609 F HN 0.098 nan 8.300 nan 0.000 0.481 610 A N -0.013 122.626 122.820 -0.302 0.000 1.908 610 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 610 A C 2.289 179.340 177.584 -0.889 0.000 1.181 610 A CA 1.871 53.413 52.037 -0.824 0.000 0.627 610 A CB -1.141 17.235 19.000 -1.040 0.000 0.818 610 A HN 0.623 nan 8.150 nan 0.000 0.445 611 E N -0.077 119.923 120.200 -0.335 0.000 2.110 611 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 611 E C 1.887 178.344 176.600 -0.237 0.000 0.988 611 E CA 1.081 57.421 56.400 -0.099 0.000 0.804 611 E CB -0.201 29.543 29.700 0.074 0.000 0.745 611 E HN 0.666 nan 8.360 nan 0.000 0.458 612 L N 0.717 121.713 121.223 -0.380 0.000 2.141 612 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 612 L C 2.889 179.500 176.870 -0.432 0.000 1.094 612 L CA 1.565 56.150 54.840 -0.426 0.000 0.763 612 L CB -0.930 40.848 42.059 -0.468 0.000 0.908 612 L HN 0.327 nan 8.230 nan 0.000 0.437 613 T N -1.878 112.324 114.554 -0.586 0.000 2.833 613 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 613 T C 1.849 176.427 174.700 -0.203 0.000 1.054 613 T CA 0.854 62.687 62.100 -0.444 0.000 1.135 613 T CB -0.418 68.160 68.868 -0.482 0.000 0.869 613 T HN 0.232 nan 8.240 nan 0.000 0.466 614 L N 0.516 121.653 121.223 -0.143 0.000 2.017 614 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 614 L C 3.015 179.867 176.870 -0.029 0.000 1.073 614 L CA 1.672 56.498 54.840 -0.023 0.000 0.745 614 L CB -0.505 41.584 42.059 0.050 0.000 0.894 614 L HN 0.256 nan 8.230 nan 0.000 0.432 615 K N 0.300 120.665 120.400 -0.058 0.000 2.147 615 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 615 K C 2.012 178.597 176.600 -0.025 0.000 1.049 615 K CA 1.314 57.584 56.287 -0.028 0.000 0.936 615 K CB -0.239 32.241 32.500 -0.033 0.000 0.722 615 K HN 0.284 nan 8.250 nan 0.000 0.446 616 A N 0.626 123.407 122.820 -0.065 0.000 2.206 616 A HA 0.152 4.472 4.320 -0.000 0.000 0.211 616 A C 1.453 179.041 177.584 0.007 0.000 1.158 616 A CA 0.847 52.863 52.037 -0.034 0.000 0.761 616 A CB -0.345 18.606 19.000 -0.083 0.000 0.801 616 A HN 0.414 nan 8.150 nan 0.000 0.473 617 G N -0.645 108.158 108.800 0.004 0.000 2.147 617 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 617 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 617 G C -0.046 174.886 174.900 0.054 0.000 1.005 617 G CA 0.046 45.167 45.100 0.035 0.000 0.713 617 G HN 0.308 nan 8.290 nan 0.000 0.515 618 I N 1.358 121.934 120.570 0.010 0.000 2.587 618 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 618 I C -1.315 174.790 176.117 -0.021 0.000 1.134 618 I CA -2.512 58.781 61.300 -0.012 0.000 1.410 618 I CB -0.122 37.796 38.000 -0.136 0.000 1.392 618 I HN -0.064 nan 8.210 nan 0.000 0.545 619 P HA -0.018 nan 4.420 nan 0.000 0.266 619 P C -0.132 177.136 177.300 -0.054 0.000 1.193 619 P CA -0.226 62.888 63.100 0.024 0.000 0.770 619 P CB 0.319 32.088 31.700 0.115 0.000 0.836 620 K N 2.155 122.525 120.400 -0.051 0.000 2.489 620 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 620 K C 0.986 177.508 176.600 -0.131 0.000 1.000 620 K CA 0.599 56.820 56.287 -0.109 0.000 1.012 620 K CB -0.711 31.724 32.500 -0.109 0.000 0.903 620 K HN 0.767 nan 8.250 nan 0.000 0.485 621 G N 1.761 110.443 108.800 -0.196 0.000 2.234 621 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 621 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 621 G C 0.770 175.584 174.900 -0.144 0.000 0.987 621 G CA 0.207 45.206 45.100 -0.169 0.000 0.625 621 G HN 0.446 nan 8.290 nan 0.000 0.532 622 V N -0.219 119.578 119.914 -0.195 0.000 2.343 622 V HA 0.024 4.143 4.120 -0.000 0.000 0.247 622 V C 1.561 177.525 176.094 -0.218 0.000 1.051 622 V CA 2.008 64.108 62.300 -0.333 0.000 1.036 622 V CB -0.035 31.357 31.823 -0.719 0.000 0.654 622 V HN 0.372 nan 8.190 nan 0.000 0.451 623 V N 1.607 121.460 119.914 -0.102 0.000 2.487 623 V HA 0.468 4.587 4.120 -0.000 0.000 0.298 623 V C -0.647 175.526 176.094 0.131 0.000 1.028 623 V CA -0.713 61.617 62.300 0.050 0.000 0.860 623 V CB 1.698 33.597 31.823 0.126 0.000 0.991 623 V HN 0.470 nan 8.190 nan 0.000 0.427 624 N N 5.423 124.190 118.700 0.111 0.000 2.249 624 N HA 0.645 5.385 4.740 -0.000 0.000 0.296 624 N C -1.355 174.251 175.510 0.160 0.000 1.051 624 N CA -0.458 52.650 53.050 0.098 0.000 0.815 624 N CB 3.108 41.572 38.487 -0.038 0.000 1.487 624 N HN 0.453 nan 8.380 nan 0.000 0.475 625 I N 2.200 122.901 120.570 0.217 0.000 2.466 625 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 625 I C -0.670 175.541 176.117 0.156 0.000 1.026 625 I CA -0.586 60.826 61.300 0.187 0.000 1.078 625 I CB 1.952 40.081 38.000 0.214 0.000 1.249 625 I HN 0.253 nan 8.210 nan 0.000 0.429 626 L N 7.961 129.259 121.223 0.125 0.000 2.417 626 L HA 0.420 4.760 4.340 -0.000 0.000 0.259 626 L C -2.478 174.470 176.870 0.129 0.000 1.023 626 L CA -1.732 53.177 54.840 0.115 0.000 0.901 626 L CB 1.146 43.253 42.059 0.080 0.000 1.227 626 L HN 0.243 nan 8.230 nan 0.000 0.454 627 P HA 0.384 nan 4.420 nan 0.000 0.269 627 P C 0.260 177.662 177.300 0.170 0.000 1.209 627 P CA 0.168 63.394 63.100 0.210 0.000 0.776 627 P CB 1.312 33.202 31.700 0.317 0.000 0.876 628 G N 0.539 109.369 108.800 0.050 0.000 2.369 628 G HA2 0.312 4.272 3.960 -0.000 0.000 0.293 628 G HA3 0.312 4.272 3.960 -0.000 0.000 0.293 628 G C -0.988 173.849 174.900 -0.104 0.000 1.301 628 G CA -0.280 44.773 45.100 -0.079 0.000 0.913 628 G HN 0.624 nan 8.290 nan 0.000 0.540 629 S N -0.383 115.256 115.700 -0.102 0.000 2.586 629 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 629 S C 1.712 176.305 174.600 -0.012 0.000 1.281 629 S CA 0.821 58.975 58.200 -0.078 0.000 1.035 629 S CB 1.345 64.495 63.200 -0.084 0.000 0.962 629 S HN 2.158 nan 8.310 nan 0.000 0.512 630 G N 1.749 110.556 108.800 0.011 0.000 2.440 630 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 630 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 630 G C 1.633 176.556 174.900 0.037 0.000 1.154 630 G CA 0.986 46.115 45.100 0.048 0.000 0.767 630 G HN 1.149 nan 8.290 nan 0.000 0.552 631 S N -0.318 115.390 115.700 0.012 0.000 2.447 631 S HA 0.102 4.572 4.470 -0.000 0.000 0.233 631 S C 2.106 176.717 174.600 0.018 0.000 1.006 631 S CA 1.138 59.341 58.200 0.006 0.000 0.957 631 S CB -0.031 63.157 63.200 -0.021 0.000 0.773 631 S HN 0.370 nan 8.310 nan 0.000 0.507 632 L N 0.162 121.394 121.223 0.015 0.000 2.379 632 L HA 0.239 4.579 4.340 -0.000 0.000 0.190 632 L C 2.305 179.196 176.870 0.035 0.000 1.111 632 L CA 0.527 55.380 54.840 0.022 0.000 0.820 632 L CB -0.230 41.835 42.059 0.011 0.000 1.046 632 L HN 0.177 nan 8.230 nan 0.000 0.485 633 V N 0.450 120.385 119.914 0.034 0.000 2.283 633 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 633 V C 2.656 178.784 176.094 0.057 0.000 1.039 633 V CA 1.853 64.181 62.300 0.047 0.000 1.016 633 V CB -1.297 30.554 31.823 0.046 0.000 0.650 633 V HN 0.645 nan 8.190 nan 0.000 0.449 634 G N -0.875 107.962 108.800 0.062 0.000 2.418 634 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.217 634 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.217 634 G C 1.525 176.464 174.900 0.065 0.000 1.158 634 G CA 1.159 46.305 45.100 0.075 0.000 0.771 634 G HN 0.480 nan 8.290 nan 0.000 0.545 635 Q N 0.336 120.175 119.800 0.065 0.000 2.061 635 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 635 Q C 2.561 178.594 176.000 0.055 0.000 0.984 635 Q CA 1.847 57.690 55.803 0.067 0.000 0.846 635 Q CB -0.327 28.460 28.738 0.081 0.000 0.902 635 Q HN 0.363 nan 8.270 nan 0.000 0.421 636 R N -0.208 120.329 120.500 0.062 0.000 2.096 636 R HA -0.033 4.306 4.340 -0.000 0.000 0.235 636 R C 2.128 178.493 176.300 0.109 0.000 1.127 636 R CA 1.435 57.583 56.100 0.079 0.000 0.968 636 R CB -0.745 29.606 30.300 0.085 0.000 0.861 636 R HN 0.438 nan 8.270 nan 0.000 0.440 637 L N 0.212 121.485 121.223 0.085 0.000 2.012 637 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 637 L C 2.389 179.303 176.870 0.072 0.000 1.073 637 L CA 1.995 56.879 54.840 0.072 0.000 0.748 637 L CB -0.669 41.421 42.059 0.052 0.000 0.891 637 L HN 0.414 nan 8.230 nan 0.000 0.431 638 S N -1.622 114.105 115.700 0.046 0.000 2.447 638 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 638 S C 1.367 175.974 174.600 0.012 0.000 1.006 638 S CA 1.087 59.295 58.200 0.014 0.000 0.957 638 S CB -0.255 62.928 63.200 -0.029 0.000 0.773 638 S HN 0.382 nan 8.310 nan 0.000 0.507 639 D N 0.267 120.686 120.400 0.031 0.000 2.333 639 D HA 0.062 4.701 4.640 -0.000 0.000 0.208 639 D C 0.457 176.778 176.300 0.035 0.000 0.984 639 D CA 0.351 54.360 54.000 0.014 0.000 0.873 639 D CB -0.429 40.373 40.800 0.004 0.000 0.935 639 D HN 0.493 nan 8.370 nan 0.000 0.521 640 H N 2.325 121.391 119.070 -0.007 0.000 2.886 640 H HA 0.013 4.569 4.556 -0.000 0.000 0.329 640 H C -1.455 173.869 175.328 -0.006 0.000 1.044 640 H CA -0.957 55.089 56.048 -0.003 0.000 1.456 640 H CB 1.707 31.470 29.762 0.002 0.000 1.464 640 H HN -0.078 nan 8.280 nan 0.000 0.573 641 P HA -0.073 nan 4.420 nan 0.000 0.226 641 P C 0.327 177.710 177.300 0.139 0.000 1.153 641 P CA 0.838 63.956 63.100 0.030 0.000 0.777 641 P CB 0.603 32.269 31.700 -0.058 0.000 0.794 642 D N -0.706 119.910 120.400 0.361 0.000 2.360 642 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 642 D C 0.484 176.834 176.300 0.083 0.000 1.047 642 D CA 0.169 54.290 54.000 0.203 0.000 0.854 642 D CB 0.640 41.563 40.800 0.205 0.000 0.936 642 D HN 0.041 nan 8.370 nan 0.000 0.514 643 V N 2.112 122.082 119.914 0.093 0.000 2.530 643 V HA 0.136 4.256 4.120 -0.000 0.000 0.282 643 V C 1.339 177.442 176.094 0.014 0.000 1.048 643 V CA -0.095 62.212 62.300 0.011 0.000 0.997 643 V CB 1.893 33.723 31.823 0.012 0.000 0.987 643 V HN -0.057 nan 8.190 nan 0.000 0.477 644 R N 2.594 123.084 120.500 -0.018 0.000 2.365 644 R HA 0.322 4.661 4.340 -0.000 0.000 0.223 644 R C 0.332 176.623 176.300 -0.016 0.000 0.899 644 R CA 0.014 56.102 56.100 -0.020 0.000 1.059 644 R CB 0.382 30.653 30.300 -0.048 0.000 1.086 644 R HN 0.514 nan 8.270 nan 0.000 0.522 645 K N 1.014 121.411 120.400 -0.004 0.000 2.557 645 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 645 K C -1.546 175.073 176.600 0.033 0.000 0.933 645 K CA -0.451 55.837 56.287 0.001 0.000 0.820 645 K CB 1.837 34.332 32.500 -0.009 0.000 1.330 645 K HN -0.161 nan 8.250 nan 0.000 0.432 646 I N 2.356 122.946 120.570 0.032 0.000 2.404 646 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 646 I C 0.596 176.763 176.117 0.084 0.000 0.992 646 I CA -0.573 60.768 61.300 0.068 0.000 1.149 646 I CB 1.474 39.508 38.000 0.056 0.000 1.315 646 I HN 0.699 nan 8.210 nan 0.000 0.446 647 G N 5.967 114.850 108.800 0.138 0.000 2.370 647 G HA2 0.548 4.508 3.960 -0.000 0.000 0.317 647 G HA3 0.548 4.508 3.960 -0.000 0.000 0.317 647 G C -1.473 173.548 174.900 0.201 0.000 1.162 647 G CA -0.262 44.928 45.100 0.151 0.000 0.922 647 G HN 0.393 nan 8.290 nan 0.000 0.454 648 F N 2.232 122.185 119.950 0.005 0.000 2.540 648 F HA 0.730 5.257 4.527 -0.001 0.000 0.317 648 F C -0.372 175.413 175.800 -0.024 0.000 1.104 648 F CA -0.541 57.453 58.000 -0.010 0.000 0.913 648 F CB 2.551 41.534 39.000 -0.029 0.000 1.170 648 F HN 0.371 nan 8.300 nan 0.000 0.450 649 T N 4.290 118.318 114.554 -0.877 0.000 2.848 649 T HA 0.817 5.167 4.350 -0.000 0.000 0.285 649 T C -0.202 173.706 174.700 -1.320 0.000 0.995 649 T CA -0.174 61.442 62.100 -0.807 0.000 0.970 649 T CB 1.376 70.040 68.868 -0.341 0.000 0.976 649 T HN 1.138 nan 8.240 nan 0.000 0.441 650 G N 1.824 110.066 108.800 -0.929 0.000 2.513 650 G HA2 0.413 4.372 3.960 -0.000 0.000 0.182 650 G HA3 0.413 4.372 3.960 -0.000 0.000 0.182 650 G C -0.612 174.179 174.900 -0.182 0.000 1.190 650 G CA -0.176 44.581 45.100 -0.571 0.000 0.987 650 G HN 0.998 nan 8.290 nan 0.000 0.479 651 S N -0.427 115.290 115.700 0.028 0.000 2.617 651 S HA 0.497 4.967 4.470 -0.000 0.000 0.269 651 S C 1.336 176.032 174.600 0.159 0.000 1.292 651 S CA 0.983 59.204 58.200 0.036 0.000 1.010 651 S CB 1.390 64.612 63.200 0.037 0.000 0.944 651 S HN 0.837 nan 8.310 nan 0.000 0.536 652 T N 1.673 116.304 114.554 0.128 0.000 2.720 652 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 652 T C 1.591 176.348 174.700 0.094 0.000 1.037 652 T CA 1.603 63.791 62.100 0.145 0.000 1.144 652 T CB -0.373 68.630 68.868 0.225 0.000 0.864 652 T HN 0.653 nan 8.240 nan 0.000 0.444 653 E N 0.689 120.941 120.200 0.086 0.000 2.072 653 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 653 E C 2.524 179.142 176.600 0.029 0.000 0.982 653 E CA 0.587 57.019 56.400 0.053 0.000 0.803 653 E CB -0.616 29.113 29.700 0.049 0.000 0.755 653 E HN 0.333 nan 8.360 nan 0.000 0.453 654 V N 0.931 120.867 119.914 0.036 0.000 2.427 654 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 654 V C 2.375 178.297 176.094 -0.287 0.000 1.051 654 V CA 1.878 64.152 62.300 -0.042 0.000 1.048 654 V CB -1.045 30.825 31.823 0.077 0.000 0.666 654 V HN 0.312 nan 8.190 nan 0.000 0.456 655 G N -0.205 108.440 108.800 -0.258 0.000 2.422 655 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 655 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 655 G C 1.667 176.432 174.900 -0.226 0.000 1.146 655 G CA 0.757 45.617 45.100 -0.401 0.000 0.769 655 G HN 0.470 nan 8.290 nan 0.000 0.547 656 K N -0.578 119.770 120.400 -0.087 0.000 2.026 656 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 656 K C 2.248 178.823 176.600 -0.042 0.000 1.048 656 K CA 1.391 57.656 56.287 -0.037 0.000 0.929 656 K CB -0.286 32.219 32.500 0.009 0.000 0.713 656 K HN 0.442 nan 8.250 nan 0.000 0.439 657 H N 0.971 119.966 119.070 -0.124 0.000 2.353 657 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 657 H C 1.817 177.059 175.328 -0.143 0.000 1.090 657 H CA 1.520 57.500 56.048 -0.112 0.000 1.327 657 H CB -0.028 29.673 29.762 -0.101 0.000 1.383 657 H HN 0.080 nan 8.280 nan 0.000 0.508 658 I N -0.179 120.252 120.570 -0.233 0.000 2.163 658 I HA -0.311 3.858 4.170 -0.000 0.000 0.243 658 I C 2.632 178.620 176.117 -0.215 0.000 1.085 658 I CA 1.745 62.872 61.300 -0.288 0.000 1.347 658 I CB -0.316 37.396 38.000 -0.481 0.000 1.044 658 I HN 0.424 nan 8.210 nan 0.000 0.408 659 M N 0.739 120.238 119.600 -0.168 0.000 2.159 659 M HA -0.237 4.242 4.480 -0.000 0.000 0.263 659 M C 2.407 178.658 176.300 -0.082 0.000 1.063 659 M CA 1.729 56.987 55.300 -0.070 0.000 1.110 659 M CB -0.193 32.410 32.600 0.005 0.000 1.374 659 M HN 0.058 nan 8.290 nan 0.000 0.411 660 K N -0.264 120.060 120.400 -0.127 0.000 2.057 660 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 660 K C 1.683 178.182 176.600 -0.169 0.000 1.049 660 K CA 1.999 58.204 56.287 -0.137 0.000 0.931 660 K CB -0.151 32.254 32.500 -0.159 0.000 0.714 660 K HN 0.354 nan 8.250 nan 0.000 0.440 661 S N 0.642 116.189 115.700 -0.255 0.000 2.383 661 S HA -0.128 4.341 4.470 -0.000 0.000 0.227 661 S C 2.205 176.739 174.600 -0.111 0.000 1.026 661 S CA 1.192 59.266 58.200 -0.209 0.000 0.981 661 S CB -0.394 62.650 63.200 -0.260 0.000 0.818 661 S HN 0.418 nan 8.310 nan 0.000 0.472 662 C N 1.874 121.118 119.300 -0.092 0.000 2.429 662 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 662 C C 3.059 178.024 174.990 -0.042 0.000 1.262 662 C CA 0.477 59.466 59.018 -0.049 0.000 1.733 662 C CB -1.570 26.152 27.740 -0.030 0.000 2.010 662 C HN 0.677 nan 8.230 nan 0.000 0.483 663 A N 0.595 123.386 122.820 -0.049 0.000 1.865 663 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 663 A C 2.069 179.628 177.584 -0.041 0.000 1.191 663 A CA 1.636 53.648 52.037 -0.041 0.000 0.623 663 A CB -0.697 18.278 19.000 -0.041 0.000 0.826 663 A HN 0.620 nan 8.150 nan 0.000 0.444 664 L N 0.420 121.612 121.223 -0.052 0.000 2.376 664 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 664 L C 2.719 179.566 176.870 -0.039 0.000 1.133 664 L CA 0.982 55.795 54.840 -0.045 0.000 0.816 664 L CB -0.449 41.578 42.059 -0.054 0.000 0.933 664 L HN 0.633 nan 8.230 nan 0.000 0.449 665 S N 1.158 116.835 115.700 -0.038 0.000 2.288 665 S HA -0.035 4.435 4.470 -0.000 0.000 0.191 665 S C 1.172 175.758 174.600 -0.022 0.000 1.028 665 S CA 0.718 58.901 58.200 -0.029 0.000 1.030 665 S CB -0.326 62.860 63.200 -0.023 0.000 0.932 665 S HN 0.505 nan 8.310 nan 0.000 0.463 666 N N 0.234 118.924 118.700 -0.016 0.000 2.387 666 N HA 0.182 4.922 4.740 -0.000 0.000 0.259 666 N C -0.038 175.464 175.510 -0.013 0.000 1.369 666 N CA 0.188 53.231 53.050 -0.011 0.000 0.867 666 N CB 0.072 38.559 38.487 -0.001 0.000 1.341 666 N HN 0.522 nan 8.380 nan 0.000 0.495 667 V N -0.423 119.480 119.914 -0.019 0.000 4.654 667 V HA -0.346 3.773 4.120 -0.000 0.000 0.261 667 V C 0.451 176.533 176.094 -0.019 0.000 0.471 667 V CA 1.352 63.639 62.300 -0.022 0.000 0.802 667 V CB -2.774 29.035 31.823 -0.023 0.000 0.768 667 V HN 0.735 nan 8.190 nan 0.000 1.286 668 K N 0.197 120.589 120.400 -0.013 0.000 2.414 668 K HA 0.399 4.719 4.320 -0.000 0.000 0.272 668 K C 0.254 176.846 176.600 -0.013 0.000 0.993 668 K CA -0.431 55.850 56.287 -0.010 0.000 0.964 668 K CB 0.699 33.198 32.500 -0.001 0.000 0.925 668 K HN 0.429 nan 8.250 nan 0.000 0.487 669 K N 0.797 121.185 120.400 -0.021 0.000 2.440 669 K HA 0.133 4.453 4.320 -0.000 0.000 0.270 669 K C -0.511 176.089 176.600 -0.000 0.000 0.980 669 K CA -0.283 55.988 56.287 -0.025 0.000 0.953 669 K CB 0.927 33.395 32.500 -0.054 0.000 0.925 669 K HN 0.390 nan 8.250 nan 0.000 0.497 670 V N 1.435 121.375 119.914 0.043 0.000 2.851 670 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 670 V C -1.442 174.778 176.094 0.211 0.000 1.129 670 V CA -0.406 61.956 62.300 0.104 0.000 0.932 670 V CB 2.188 34.082 31.823 0.118 0.000 1.024 670 V HN 0.952 nan 8.190 nan 0.000 0.426 671 S N 6.805 122.575 115.700 0.116 0.000 2.536 671 S HA 0.892 5.361 4.470 -0.000 0.000 0.298 671 S C -1.219 173.372 174.600 -0.014 0.000 1.083 671 S CA -0.812 57.454 58.200 0.110 0.000 0.995 671 S CB 1.861 65.074 63.200 0.022 0.000 1.058 671 S HN 0.730 nan 8.310 nan 0.000 0.488 672 L N 1.751 122.837 121.223 -0.229 0.000 2.439 672 L HA 0.584 4.923 4.340 -0.000 0.000 0.270 672 L C -0.597 176.158 176.870 -0.192 0.000 0.972 672 L CA -0.380 54.336 54.840 -0.207 0.000 0.836 672 L CB 2.012 43.773 42.059 -0.496 0.000 1.255 672 L HN 0.746 nan 8.230 nan 0.000 0.404 673 E N 4.725 124.872 120.200 -0.088 0.000 2.145 673 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 673 E C -0.753 175.788 176.600 -0.098 0.000 0.883 673 E CA -0.367 55.961 56.400 -0.120 0.000 0.748 673 E CB 1.556 31.202 29.700 -0.090 0.000 1.140 673 E HN 0.644 nan 8.360 nan 0.000 0.417 674 L N 3.708 124.891 121.223 -0.067 0.000 3.110 674 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 674 L C 0.953 177.772 176.870 -0.086 0.000 1.257 674 L CA -0.117 54.711 54.840 -0.021 0.000 1.038 674 L CB 0.114 42.212 42.059 0.065 0.000 1.395 674 L HN 0.753 nan 8.230 nan 0.000 0.566 675 G N 0.310 109.034 108.800 -0.126 0.000 2.806 675 G HA2 0.025 3.984 3.960 -0.000 0.000 0.236 675 G HA3 0.025 3.984 3.960 -0.000 0.000 0.236 675 G C -0.090 174.607 174.900 -0.338 0.000 1.387 675 G CA -0.362 44.618 45.100 -0.201 0.000 0.884 675 G HN 0.609 nan 8.290 nan 0.000 0.560 676 G N -1.687 106.815 108.800 -0.497 0.000 2.682 676 G HA2 0.731 4.691 3.960 -0.000 0.000 0.303 676 G HA3 0.731 4.691 3.960 -0.000 0.000 0.303 676 G C -1.203 173.356 174.900 -0.569 0.000 1.341 676 G CA 0.370 45.117 45.100 -0.589 0.000 0.784 676 G HN 1.179 nan 8.290 nan 0.000 0.497 677 K N 0.701 121.004 120.400 -0.162 0.000 2.827 677 K HA 0.524 4.843 4.320 -0.000 0.000 0.186 677 K C -0.533 176.128 176.600 0.101 0.000 1.093 677 K CA -0.323 55.975 56.287 0.019 0.000 0.993 677 K CB 0.479 33.100 32.500 0.201 0.000 1.199 677 K HN 0.378 nan 8.250 nan 0.000 0.598 678 S N 4.540 120.291 115.700 0.084 0.000 2.499 678 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 678 S C -2.419 172.262 174.600 0.134 0.000 1.257 678 S CA -0.971 57.309 58.200 0.133 0.000 1.050 678 S CB 0.714 64.031 63.200 0.195 0.000 0.937 678 S HN 0.429 nan 8.310 nan 0.000 0.490 679 P HA 0.372 nan 4.420 nan 0.000 0.294 679 P C -1.159 176.225 177.300 0.141 0.000 1.294 679 P CA -0.785 62.434 63.100 0.198 0.000 0.827 679 P CB 1.006 32.873 31.700 0.278 0.000 0.992 680 L N 4.832 126.090 121.223 0.059 0.000 2.298 680 L HA 0.489 4.828 4.340 -0.000 0.000 0.284 680 L C -0.802 176.018 176.870 -0.083 0.000 1.013 680 L CA -0.663 54.127 54.840 -0.084 0.000 0.824 680 L CB 0.570 42.446 42.059 -0.305 0.000 1.221 680 L HN 0.245 nan 8.230 nan 0.000 0.418 681 I N 6.677 127.165 120.570 -0.138 0.000 2.312 681 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 681 I C -0.484 175.501 176.117 -0.220 0.000 1.008 681 I CA -0.294 60.880 61.300 -0.211 0.000 1.226 681 I CB 1.169 38.950 38.000 -0.364 0.000 1.371 681 I HN 0.507 nan 8.210 nan 0.000 0.468 682 I N 6.747 127.235 120.570 -0.137 0.000 2.390 682 I HA 0.316 4.485 4.170 -0.000 0.000 0.283 682 I C -0.419 175.747 176.117 0.083 0.000 1.016 682 I CA -0.402 60.897 61.300 -0.002 0.000 1.151 682 I CB 0.718 38.647 38.000 -0.119 0.000 1.293 682 I HN 0.337 nan 8.210 nan 0.000 0.458 683 F N 3.235 123.360 119.950 0.292 0.000 2.380 683 F HA 0.332 4.859 4.527 -0.000 0.000 0.325 683 F C 1.567 177.460 175.800 0.155 0.000 1.136 683 F CA -0.045 58.121 58.000 0.277 0.000 1.171 683 F CB 1.179 40.332 39.000 0.255 0.000 1.230 683 F HN 0.505 nan 8.300 nan 0.000 0.554 684 A N 0.660 123.659 122.820 0.299 0.000 2.067 684 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 684 A C 1.372 179.060 177.584 0.174 0.000 1.158 684 A CA 1.470 53.609 52.037 0.170 0.000 0.661 684 A CB -0.911 18.148 19.000 0.098 0.000 0.801 684 A HN 0.755 nan 8.150 nan 0.000 0.452 685 D N -0.229 120.292 120.400 0.202 0.000 2.352 685 D HA 0.084 4.723 4.640 -0.000 0.000 0.236 685 D C 0.749 177.143 176.300 0.157 0.000 1.148 685 D CA 0.146 54.232 54.000 0.144 0.000 0.844 685 D CB -1.671 39.186 40.800 0.095 0.000 0.933 685 D HN 0.505 nan 8.370 nan 0.000 0.507 686 C N -1.067 118.356 119.300 0.205 0.000 2.470 686 C HA 0.486 4.945 4.460 -0.000 0.000 0.350 686 C C 0.614 175.682 174.990 0.129 0.000 1.341 686 C CA -1.200 57.933 59.018 0.192 0.000 2.440 686 C CB 0.926 28.833 27.740 0.279 0.000 2.295 686 C HN 0.240 nan 8.230 nan 0.000 0.645 687 D N 0.716 121.168 120.400 0.086 0.000 2.344 687 D HA 0.112 4.751 4.640 -0.000 0.000 0.253 687 D C 0.620 176.964 176.300 0.072 0.000 1.255 687 D CA -0.178 53.856 54.000 0.055 0.000 0.894 687 D CB 0.633 41.441 40.800 0.014 0.000 1.067 687 D HN 0.644 nan 8.370 nan 0.000 0.492 688 L N 5.526 126.808 121.223 0.098 0.000 2.072 688 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 688 L C 1.639 178.578 176.870 0.114 0.000 1.079 688 L CA 1.447 56.374 54.840 0.145 0.000 0.752 688 L CB -0.531 41.614 42.059 0.143 0.000 0.906 688 L HN 0.363 nan 8.230 nan 0.000 0.436 689 N N 0.065 118.799 118.700 0.057 0.000 2.166 689 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 689 N C 1.714 177.231 175.510 0.012 0.000 1.019 689 N CA 1.353 54.417 53.050 0.024 0.000 0.856 689 N CB -0.138 38.355 38.487 0.010 0.000 0.993 689 N HN 0.474 nan 8.380 nan 0.000 0.426 690 K N 0.738 121.135 120.400 -0.005 0.000 2.103 690 K HA 0.080 4.399 4.320 -0.000 0.000 0.204 690 K C 2.095 178.636 176.600 -0.098 0.000 1.052 690 K CA 0.934 57.185 56.287 -0.061 0.000 0.945 690 K CB -0.058 32.381 32.500 -0.101 0.000 0.722 690 K HN 0.086 nan 8.250 nan 0.000 0.443 691 A N 1.252 124.059 122.820 -0.023 0.000 1.908 691 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 691 A C 2.390 180.228 177.584 0.424 0.000 1.181 691 A CA 1.478 53.627 52.037 0.188 0.000 0.627 691 A CB -0.694 18.586 19.000 0.467 0.000 0.818 691 A HN 0.064 nan 8.150 nan 0.000 0.445 692 V N -0.030 120.021 119.914 0.229 0.000 2.307 692 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 692 V C 2.772 178.893 176.094 0.046 0.000 1.045 692 V CA 2.010 64.301 62.300 -0.015 0.000 1.024 692 V CB -0.757 30.945 31.823 -0.202 0.000 0.651 692 V HN 0.541 nan 8.190 nan 0.000 0.449 693 Q N -0.862 118.963 119.800 0.041 0.000 2.030 693 Q HA -0.166 4.173 4.340 -0.000 0.000 0.204 693 Q C 2.229 178.286 176.000 0.094 0.000 0.986 693 Q CA 1.499 57.331 55.803 0.050 0.000 0.843 693 Q CB -0.497 28.252 28.738 0.019 0.000 0.904 693 Q HN 0.443 nan 8.270 nan 0.000 0.420 694 M N -0.500 119.152 119.600 0.087 0.000 2.254 694 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 694 M C 2.138 178.614 176.300 0.293 0.000 1.066 694 M CA 1.310 56.705 55.300 0.157 0.000 1.123 694 M CB -1.475 31.139 32.600 0.023 0.000 1.388 694 M HN 0.265 nan 8.290 nan 0.000 0.425 695 G N 0.094 109.129 108.800 0.392 0.000 2.402 695 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.216 695 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.216 695 G C 1.623 176.592 174.900 0.115 0.000 1.162 695 G CA 0.530 45.827 45.100 0.329 0.000 0.777 695 G HN 0.377 nan 8.290 nan 0.000 0.539 696 M N 0.827 120.516 119.600 0.148 0.000 2.117 696 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 696 M C 2.812 179.225 176.300 0.189 0.000 1.065 696 M CA 1.482 56.902 55.300 0.200 0.000 1.114 696 M CB -0.605 32.177 32.600 0.304 0.000 1.361 696 M HN 0.339 nan 8.290 nan 0.000 0.408 697 S N 0.937 116.744 115.700 0.180 0.000 2.356 697 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 697 S C 2.094 176.758 174.600 0.107 0.000 1.032 697 S CA 2.095 60.418 58.200 0.205 0.000 1.005 697 S CB -0.395 62.908 63.200 0.171 0.000 0.867 697 S HN 0.628 nan 8.310 nan 0.000 0.449 698 S N 0.144 115.812 115.700 -0.052 0.000 2.423 698 S HA -0.084 4.386 4.470 -0.000 0.000 0.238 698 S C 1.639 176.081 174.600 -0.263 0.000 1.028 698 S CA 1.606 59.598 58.200 -0.346 0.000 1.000 698 S CB -0.563 62.076 63.200 -0.935 0.000 0.797 698 S HN 0.396 nan 8.310 nan 0.000 0.487 699 V N -0.798 118.947 119.914 -0.281 0.000 2.806 699 V HA 0.291 4.410 4.120 -0.000 0.000 0.239 699 V C 1.669 177.607 176.094 -0.259 0.000 1.113 699 V CA 0.764 62.822 62.300 -0.404 0.000 1.137 699 V CB -0.525 30.805 31.823 -0.822 0.000 0.865 699 V HN 0.475 nan 8.190 nan 0.000 0.482 700 F N -0.813 119.201 119.950 0.106 0.000 2.754 700 F HA 0.327 4.854 4.527 -0.000 0.000 0.297 700 F C 0.885 176.784 175.800 0.164 0.000 1.122 700 F CA -1.229 56.845 58.000 0.123 0.000 1.400 700 F CB -0.487 38.567 39.000 0.089 0.000 1.117 700 F HN 0.038 nan 8.300 nan 0.000 0.587 701 F N 2.356 122.412 119.950 0.177 0.000 2.623 701 F HA 0.022 4.548 4.527 -0.000 0.000 0.383 701 F C 1.222 177.087 175.800 0.107 0.000 1.077 701 F CA -0.150 57.936 58.000 0.144 0.000 1.268 701 F CB 0.009 39.078 39.000 0.115 0.000 1.053 701 F HN 0.147 nan 8.300 nan 0.000 0.571 702 N N 4.324 122.727 118.700 -0.496 0.000 2.725 702 N HA -0.303 4.437 4.740 -0.000 0.000 0.251 702 N C 0.218 175.642 175.510 -0.143 0.000 1.031 702 N CA 1.223 54.077 53.050 -0.326 0.000 0.720 702 N CB -0.528 37.767 38.487 -0.319 0.000 0.930 702 N HN 0.743 nan 8.380 nan 0.000 0.543 703 K N -2.103 118.287 120.400 -0.016 0.000 3.003 703 K HA -0.262 4.058 4.320 -0.000 0.000 0.257 703 K C 0.980 177.646 176.600 0.111 0.000 0.958 703 K CA 1.930 58.284 56.287 0.111 0.000 0.707 703 K CB -2.350 30.100 32.500 -0.083 0.000 1.279 703 K HN 1.421 nan 8.250 nan 0.000 0.479 704 G N -0.333 108.508 108.800 0.068 0.000 2.184 704 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 704 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 704 G C -0.056 174.652 174.900 -0.320 0.000 0.975 704 G CA 0.671 45.750 45.100 -0.035 0.000 0.642 704 G HN 0.612 nan 8.290 nan 0.000 0.536 705 E N 0.960 120.899 120.200 -0.435 0.000 1.892 705 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 705 E C 0.056 176.039 176.600 -1.027 0.000 1.146 705 E CA -0.165 55.639 56.400 -0.993 0.000 1.096 705 E CB -0.038 29.378 29.700 -0.473 0.000 1.155 705 E HN 0.475 nan 8.360 nan 0.000 0.458 706 N N 1.784 119.912 118.700 -0.954 0.000 2.616 706 N HA 0.029 4.768 4.740 -0.000 0.000 0.281 706 N C 0.572 176.110 175.510 0.046 0.000 1.145 706 N CA -0.532 52.402 53.050 -0.192 0.000 0.919 706 N CB 0.811 39.346 38.487 0.080 0.000 1.509 706 N HN 0.377 nan 8.380 nan 0.000 0.537 707 C N 2.377 121.846 119.300 0.281 0.000 2.432 707 C HA 0.043 4.502 4.460 -0.000 0.000 0.282 707 C C 2.030 177.193 174.990 0.288 0.000 1.388 707 C CA -0.120 59.125 59.018 0.378 0.000 1.777 707 C CB -1.775 26.159 27.740 0.323 0.000 1.882 707 C HN 0.778 nan 8.230 nan 0.000 0.520 708 I N -0.057 120.680 120.570 0.277 0.000 3.875 708 I HA 0.451 4.621 4.170 -0.000 0.000 0.329 708 I C 1.213 177.544 176.117 0.357 0.000 1.295 708 I CA -0.211 61.275 61.300 0.311 0.000 1.129 708 I CB -0.693 37.497 38.000 0.316 0.000 1.008 708 I HN 0.130 nan 8.210 nan 0.000 0.413 709 A N 2.100 125.064 122.820 0.240 0.000 2.587 709 A HA 0.448 4.768 4.320 -0.000 0.000 0.235 709 A C 0.890 178.538 177.584 0.105 0.000 1.044 709 A CA 0.384 52.511 52.037 0.150 0.000 0.754 709 A CB -0.087 18.934 19.000 0.036 0.000 0.968 709 A HN 0.652 nan 8.150 nan 0.000 0.509 710 A N 2.449 125.215 122.820 -0.091 0.000 2.484 710 A HA 0.461 4.781 4.320 -0.000 0.000 0.268 710 A C 1.362 178.887 177.584 -0.098 0.000 1.114 710 A CA 0.244 52.193 52.037 -0.146 0.000 0.780 710 A CB -0.329 18.403 19.000 -0.446 0.000 1.061 710 A HN 1.608 nan 8.150 nan 0.000 0.505 711 G N 2.404 111.186 108.800 -0.029 0.000 2.777 711 G HA2 0.208 4.167 3.960 -0.000 0.000 0.211 711 G HA3 0.208 4.167 3.960 -0.000 0.000 0.211 711 G C 0.688 175.556 174.900 -0.054 0.000 1.149 711 G CA -0.097 44.985 45.100 -0.029 0.000 0.785 711 G HN 0.695 nan 8.290 nan 0.000 0.536 712 R N -0.562 119.883 120.500 -0.091 0.000 2.564 712 R HA 0.469 4.809 4.340 -0.000 0.000 0.284 712 R C -1.891 174.251 176.300 -0.263 0.000 1.031 712 R CA -0.789 55.176 56.100 -0.225 0.000 0.904 712 R CB 2.031 32.121 30.300 -0.350 0.000 1.199 712 R HN -0.032 nan 8.270 nan 0.000 0.443 713 L N 3.548 124.591 121.223 -0.300 0.000 2.272 713 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 713 L C -0.843 175.825 176.870 -0.338 0.000 1.032 713 L CA -0.027 54.661 54.840 -0.253 0.000 0.810 713 L CB 0.676 42.628 42.059 -0.179 0.000 1.205 713 L HN 0.456 nan 8.230 nan 0.000 0.422 714 F N 3.478 123.369 119.950 -0.099 0.000 2.391 714 F HA 0.491 5.018 4.527 -0.000 0.000 0.359 714 F C 0.098 175.947 175.800 0.082 0.000 1.122 714 F CA -0.720 57.287 58.000 0.011 0.000 1.120 714 F CB 1.135 40.073 39.000 -0.102 0.000 1.142 714 F HN 0.041 nan 8.300 nan 0.000 0.483 715 V N 3.066 123.111 119.914 0.219 0.000 2.417 715 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 715 V C 0.084 176.053 176.094 -0.208 0.000 1.024 715 V CA -1.228 61.059 62.300 -0.022 0.000 0.861 715 V CB 1.475 33.138 31.823 -0.267 0.000 0.985 715 V HN 0.671 nan 8.190 nan 0.000 0.436 716 E N 3.352 123.197 120.200 -0.591 0.000 2.465 716 E HA -0.041 4.309 4.350 -0.000 0.000 0.260 716 E C 1.110 177.455 176.600 -0.425 0.000 0.980 716 E CA 0.037 55.783 56.400 -1.091 0.000 0.927 716 E CB 0.545 29.812 29.700 -0.723 0.000 0.934 716 E HN 0.683 nan 8.360 nan 0.000 0.459 717 E N 2.039 122.010 120.200 -0.383 0.000 2.108 717 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 717 E C 1.803 178.370 176.600 -0.055 0.000 1.022 717 E CA 2.061 58.368 56.400 -0.156 0.000 0.823 717 E CB -0.146 29.475 29.700 -0.133 0.000 0.744 717 E HN 0.661 nan 8.360 nan 0.000 0.456 718 S N 0.237 115.901 115.700 -0.061 0.000 2.474 718 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 718 S C 2.009 176.632 174.600 0.038 0.000 0.997 718 S CA 1.171 59.370 58.200 -0.001 0.000 0.949 718 S CB -0.576 62.625 63.200 0.003 0.000 0.766 718 S HN 0.461 nan 8.310 nan 0.000 0.517 719 I N -2.739 117.856 120.570 0.042 0.000 4.082 719 I HA 0.320 4.489 4.170 -0.000 0.000 0.337 719 I C 2.132 178.334 176.117 0.143 0.000 1.352 719 I CA -0.288 61.068 61.300 0.093 0.000 1.097 719 I CB -0.487 37.574 38.000 0.101 0.000 1.048 719 I HN 0.122 nan 8.210 nan 0.000 0.393 720 H N 3.030 122.114 119.070 0.024 0.000 2.319 720 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 720 H C 1.340 176.750 175.328 0.138 0.000 1.097 720 H CA 2.552 58.635 56.048 0.058 0.000 1.285 720 H CB 0.143 29.908 29.762 0.004 0.000 1.368 720 H HN 0.381 nan 8.280 nan 0.000 0.495 721 N N 0.673 119.517 118.700 0.240 0.000 2.216 721 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 721 N C 2.160 177.722 175.510 0.087 0.000 1.017 721 N CA 0.719 53.875 53.050 0.176 0.000 0.861 721 N CB -0.468 38.121 38.487 0.170 0.000 0.986 721 N HN 0.546 nan 8.380 nan 0.000 0.428 722 Q N -0.305 119.553 119.800 0.097 0.000 2.050 722 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 722 Q C 1.868 177.911 176.000 0.072 0.000 0.980 722 Q CA 1.051 56.899 55.803 0.074 0.000 0.840 722 Q CB -0.186 28.602 28.738 0.083 0.000 0.898 722 Q HN 0.304 nan 8.270 nan 0.000 0.424 723 F N 0.304 120.236 119.950 -0.030 0.000 2.063 723 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 723 F C 1.960 177.718 175.800 -0.069 0.000 1.109 723 F CA 1.788 59.763 58.000 -0.042 0.000 1.212 723 F CB -0.327 38.638 39.000 -0.057 0.000 0.973 723 F HN -0.085 nan 8.300 nan 0.000 0.480 724 V N 0.260 120.180 119.914 0.010 0.000 2.407 724 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 724 V C 2.250 178.290 176.094 -0.090 0.000 1.055 724 V CA 2.165 64.425 62.300 -0.068 0.000 1.049 724 V CB -0.889 30.891 31.823 -0.072 0.000 0.662 724 V HN 0.434 nan 8.190 nan 0.000 0.455 725 Q N -0.004 119.761 119.800 -0.058 0.000 2.020 725 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 725 Q C 2.401 178.348 176.000 -0.088 0.000 0.982 725 Q CA 1.808 57.581 55.803 -0.050 0.000 0.838 725 Q CB -0.244 28.482 28.738 -0.020 0.000 0.899 725 Q HN 0.585 nan 8.270 nan 0.000 0.423 726 K N -0.049 120.277 120.400 -0.122 0.000 2.063 726 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 726 K C 2.094 178.579 176.600 -0.192 0.000 1.048 726 K CA 1.320 57.519 56.287 -0.148 0.000 0.928 726 K CB -0.143 32.260 32.500 -0.162 0.000 0.713 726 K HN 0.020 nan 8.250 nan 0.000 0.442 727 V N 0.827 120.569 119.914 -0.286 0.000 2.295 727 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 727 V C 2.226 178.252 176.094 -0.113 0.000 1.049 727 V CA 1.577 63.740 62.300 -0.229 0.000 1.024 727 V CB -0.307 31.350 31.823 -0.277 0.000 0.648 727 V HN 0.097 nan 8.190 nan 0.000 0.447 728 V N -0.205 119.651 119.914 -0.096 0.000 2.332 728 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 728 V C 2.396 178.441 176.094 -0.083 0.000 1.055 728 V CA 2.171 64.425 62.300 -0.076 0.000 1.038 728 V CB -0.714 31.073 31.823 -0.060 0.000 0.651 728 V HN 0.621 nan 8.190 nan 0.000 0.450 729 E N -0.385 119.767 120.200 -0.080 0.000 2.085 729 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 729 E C 2.346 178.900 176.600 -0.076 0.000 0.994 729 E CA 1.343 57.701 56.400 -0.071 0.000 0.801 729 E CB -0.109 29.553 29.700 -0.062 0.000 0.743 729 E HN 0.556 nan 8.360 nan 0.000 0.453 730 E N 0.248 120.398 120.200 -0.084 0.000 2.107 730 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 730 E C 2.288 178.824 176.600 -0.108 0.000 0.982 730 E CA 0.532 56.885 56.400 -0.078 0.000 0.809 730 E CB -0.200 29.463 29.700 -0.063 0.000 0.756 730 E HN 0.124 nan 8.360 nan 0.000 0.459 731 V N 1.712 121.543 119.914 -0.137 0.000 2.407 731 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 731 V C 2.072 178.051 176.094 -0.191 0.000 1.055 731 V CA 1.721 63.885 62.300 -0.227 0.000 1.049 731 V CB -0.423 31.260 31.823 -0.233 0.000 0.662 731 V HN 0.263 nan 8.190 nan 0.000 0.455 732 E N -0.132 119.987 120.200 -0.135 0.000 2.204 732 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 732 E C 2.048 178.589 176.600 -0.098 0.000 0.990 732 E CA 0.870 57.203 56.400 -0.112 0.000 0.821 732 E CB -0.112 29.536 29.700 -0.087 0.000 0.750 732 E HN 0.580 nan 8.360 nan 0.000 0.477 733 K N 0.115 120.461 120.400 -0.091 0.000 2.486 733 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 733 K C 0.496 177.051 176.600 -0.074 0.000 1.033 733 K CA 0.186 56.430 56.287 -0.071 0.000 1.004 733 K CB 0.096 32.562 32.500 -0.056 0.000 0.798 733 K HN 0.106 nan 8.250 nan 0.000 0.495 734 M N 1.788 121.323 119.600 -0.107 0.000 2.217 734 M HA 0.043 4.523 4.480 -0.000 0.000 0.352 734 M C 0.196 176.456 176.300 -0.066 0.000 1.376 734 M CA 0.090 55.329 55.300 -0.101 0.000 1.107 734 M CB 0.578 33.065 32.600 -0.190 0.000 1.723 734 M HN -0.263 nan 8.290 nan 0.000 0.461 735 K N 5.086 125.471 120.400 -0.025 0.000 2.285 735 K HA 0.441 4.760 4.320 -0.000 0.000 0.286 735 K C -1.000 175.621 176.600 0.035 0.000 1.072 735 K CA -0.087 56.194 56.287 -0.011 0.000 0.913 735 K CB 0.260 32.755 32.500 -0.008 0.000 1.067 735 K HN 0.656 nan 8.250 nan 0.000 0.479 736 I N 2.906 123.490 120.570 0.024 0.000 2.336 736 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 736 I C 0.815 176.907 176.117 -0.041 0.000 0.991 736 I CA -0.269 61.083 61.300 0.087 0.000 1.227 736 I CB 1.724 39.776 38.000 0.086 0.000 1.366 736 I HN 0.731 nan 8.210 nan 0.000 0.466 737 G N 4.983 113.806 108.800 0.039 0.000 2.323 737 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.291 737 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.291 737 G C -1.362 173.651 174.900 0.189 0.000 1.278 737 G CA -0.841 44.211 45.100 -0.080 0.000 0.860 737 G HN 0.512 nan 8.290 nan 0.000 0.504 738 N N 1.559 120.318 118.700 0.098 0.000 2.294 738 N HA 0.055 4.795 4.740 -0.000 0.000 0.263 738 N C -0.888 174.682 175.510 0.100 0.000 1.281 738 N CA -0.449 52.682 53.050 0.136 0.000 0.846 738 N CB 1.560 40.072 38.487 0.042 0.000 1.061 738 N HN 0.124 nan 8.380 nan 0.000 0.478 739 P HA -0.108 nan 4.420 nan 0.000 0.225 739 P C 1.320 178.655 177.300 0.058 0.000 1.148 739 P CA 1.016 64.144 63.100 0.046 0.000 0.779 739 P CB 0.286 31.987 31.700 0.002 0.000 0.780 740 L N -0.999 120.239 121.223 0.026 0.000 2.418 740 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 740 L C 1.173 178.031 176.870 -0.019 0.000 1.125 740 L CA 0.436 55.263 54.840 -0.022 0.000 0.835 740 L CB -0.605 41.403 42.059 -0.085 0.000 0.953 740 L HN -0.068 nan 8.230 nan 0.000 0.454 741 E N 1.102 121.305 120.200 0.004 0.000 2.344 741 E HA 0.024 4.374 4.350 -0.000 0.000 0.270 741 E C 0.648 177.263 176.600 0.026 0.000 1.021 741 E CA -0.128 56.273 56.400 0.001 0.000 0.887 741 E CB 0.844 30.543 29.700 -0.003 0.000 0.997 741 E HN 0.097 nan 8.360 nan 0.000 0.429 742 R N 1.945 122.460 120.500 0.025 0.000 2.280 742 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 742 R C 0.766 177.090 176.300 0.040 0.000 1.043 742 R CA 0.615 56.745 56.100 0.050 0.000 1.006 742 R CB -0.103 30.225 30.300 0.048 0.000 0.885 742 R HN 0.504 nan 8.270 nan 0.000 0.467 743 D N -0.939 119.476 120.400 0.024 0.000 2.360 743 D HA -0.013 4.626 4.640 -0.000 0.000 0.210 743 D C -0.054 176.259 176.300 0.022 0.000 1.047 743 D CA -0.098 53.913 54.000 0.019 0.000 0.854 743 D CB -0.350 40.454 40.800 0.006 0.000 0.936 743 D HN -0.261 nan 8.370 nan 0.000 0.514 744 T N 1.234 115.806 114.554 0.029 0.000 2.866 744 T HA 0.015 4.365 4.350 -0.000 0.000 0.293 744 T C 0.798 175.525 174.700 0.045 0.000 1.005 744 T CA 0.341 62.465 62.100 0.041 0.000 1.162 744 T CB 0.438 69.338 68.868 0.054 0.000 0.968 744 T HN 0.184 nan 8.240 nan 0.000 0.530 745 N N 1.015 119.748 118.700 0.056 0.000 2.432 745 N HA 0.040 4.779 4.740 -0.000 0.000 0.174 745 N C 0.203 175.778 175.510 0.109 0.000 1.037 745 N CA 0.157 53.245 53.050 0.064 0.000 0.892 745 N CB 0.314 38.829 38.487 0.047 0.000 1.049 745 N HN 0.643 nan 8.380 nan 0.000 0.442 746 H N 0.043 119.127 119.070 0.023 0.000 2.906 746 H HA 0.527 5.083 4.556 -0.000 0.000 0.324 746 H C -0.069 175.338 175.328 0.131 0.000 0.973 746 H CA -0.759 55.318 56.048 0.048 0.000 1.321 746 H CB 0.520 30.294 29.762 0.020 0.000 1.535 746 H HN 0.098 nan 8.280 nan 0.000 0.518 747 G N 3.966 112.614 108.800 -0.254 0.000 2.525 747 G HA2 0.373 4.332 3.960 -0.000 0.000 0.287 747 G HA3 0.373 4.332 3.960 -0.000 0.000 0.287 747 G C -2.490 172.099 174.900 -0.518 0.000 1.350 747 G CA -1.635 43.350 45.100 -0.192 0.000 1.039 747 G HN 0.538 nan 8.290 nan 0.000 0.513 748 P HA 0.197 nan 4.420 nan 0.000 0.278 748 P C -0.696 176.333 177.300 -0.452 0.000 1.258 748 P CA -0.469 61.956 63.100 -1.124 0.000 0.811 748 P CB 1.050 31.869 31.700 -1.469 0.000 1.063 749 Q N 1.007 120.665 119.800 -0.238 0.000 2.443 749 Q HA 0.047 4.387 4.340 -0.000 0.000 0.232 749 Q C 1.288 177.264 176.000 -0.039 0.000 1.026 749 Q CA -0.028 55.742 55.803 -0.054 0.000 0.924 749 Q CB 0.032 28.780 28.738 0.016 0.000 1.256 749 Q HN 0.524 nan 8.270 nan 0.000 0.519 750 N N 0.543 119.220 118.700 -0.038 0.000 2.216 750 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 750 N C -0.077 175.449 175.510 0.027 0.000 1.017 750 N CA 1.002 54.045 53.050 -0.012 0.000 0.861 750 N CB 0.455 38.943 38.487 0.002 0.000 0.986 750 N HN 0.690 nan 8.380 nan 0.000 0.428 751 H N -2.749 116.164 119.070 -0.261 0.000 2.967 751 H HA 0.153 4.709 4.556 -0.000 0.000 0.318 751 H C 0.313 175.260 175.328 -0.635 0.000 1.375 751 H CA -0.561 55.267 56.048 -0.368 0.000 1.132 751 H CB 0.878 30.401 29.762 -0.398 0.000 1.848 751 H HN -0.111 nan 8.280 nan 0.000 0.524 752 E N 0.903 120.508 120.200 -0.993 0.000 2.031 752 E HA -0.082 4.267 4.350 -0.000 0.000 0.193 752 E C 2.054 178.333 176.600 -0.535 0.000 0.994 752 E CA 1.567 57.279 56.400 -1.147 0.000 0.800 752 E CB -0.187 28.888 29.700 -1.042 0.000 0.752 752 E HN 0.617 nan 8.360 nan 0.000 0.447 753 A N 0.326 122.953 122.820 -0.321 0.000 1.986 753 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 753 A C 1.985 179.422 177.584 -0.245 0.000 1.171 753 A CA 2.102 54.029 52.037 -0.183 0.000 0.640 753 A CB -0.937 18.048 19.000 -0.025 0.000 0.811 753 A HN 0.506 nan 8.150 nan 0.000 0.451 754 H N -0.728 117.945 119.070 -0.661 0.000 2.363 754 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 754 H C 1.761 176.877 175.328 -0.353 0.000 1.074 754 H CA 1.536 57.256 56.048 -0.548 0.000 1.354 754 H CB -0.326 28.900 29.762 -0.893 0.000 1.397 754 H HN 0.319 nan 8.280 nan 0.000 0.516 755 L N 0.640 121.606 121.223 -0.429 0.000 2.012 755 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 755 L C 2.298 179.040 176.870 -0.213 0.000 1.073 755 L CA 1.750 56.411 54.840 -0.298 0.000 0.748 755 L CB -0.401 41.598 42.059 -0.101 0.000 0.891 755 L HN 0.184 nan 8.230 nan 0.000 0.431 756 R N -0.383 120.017 120.500 -0.167 0.000 2.081 756 R HA -0.161 4.178 4.340 -0.000 0.000 0.235 756 R C 2.301 178.558 176.300 -0.071 0.000 1.131 756 R CA 1.705 57.759 56.100 -0.075 0.000 0.960 756 R CB -0.386 29.878 30.300 -0.059 0.000 0.856 756 R HN 0.422 nan 8.270 nan 0.000 0.436 757 K N 0.734 121.064 120.400 -0.117 0.000 2.103 757 K HA -0.111 4.208 4.320 -0.000 0.000 0.207 757 K C 2.130 178.671 176.600 -0.098 0.000 1.048 757 K CA 1.168 57.418 56.287 -0.062 0.000 0.930 757 K CB -0.163 32.330 32.500 -0.012 0.000 0.716 757 K HN 0.139 nan 8.250 nan 0.000 0.444 758 L N 0.433 121.446 121.223 -0.349 0.000 2.083 758 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 758 L C 2.310 179.066 176.870 -0.190 0.000 1.083 758 L CA 0.821 55.348 54.840 -0.522 0.000 0.752 758 L CB -0.472 40.841 42.059 -1.244 0.000 0.899 758 L HN 0.002 nan 8.230 nan 0.000 0.433 759 V N -0.033 119.888 119.914 0.013 0.000 2.261 759 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 759 V C 2.363 178.578 176.094 0.202 0.000 1.047 759 V CA 1.872 64.336 62.300 0.273 0.000 1.015 759 V CB -0.472 31.488 31.823 0.228 0.000 0.642 759 V HN 0.464 nan 8.190 nan 0.000 0.446 760 E N -0.998 119.277 120.200 0.124 0.000 2.160 760 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 760 E C 2.080 178.763 176.600 0.137 0.000 0.991 760 E CA 1.691 58.151 56.400 0.101 0.000 0.810 760 E CB -0.283 29.452 29.700 0.059 0.000 0.742 760 E HN 0.748 nan 8.360 nan 0.000 0.466 761 Y N 0.710 121.052 120.300 0.069 0.000 2.145 761 Y HA -0.289 4.260 4.550 -0.000 0.000 0.286 761 Y C 2.279 178.281 175.900 0.169 0.000 1.145 761 Y CA 1.416 59.596 58.100 0.134 0.000 1.148 761 Y CB -0.245 38.284 38.460 0.115 0.000 0.981 761 Y HN 0.056 nan 8.280 nan 0.000 0.507 762 C N 0.067 119.639 119.300 0.455 0.000 2.457 762 C HA -0.146 4.314 4.460 -0.000 0.000 0.278 762 C C 2.590 177.793 174.990 0.356 0.000 1.309 762 C CA 1.033 60.379 59.018 0.545 0.000 1.735 762 C CB -1.059 27.055 27.740 0.624 0.000 1.992 762 C HN 0.611 nan 8.230 nan 0.000 0.493 763 Q N 0.351 120.281 119.800 0.216 0.000 2.096 763 Q HA -0.243 4.096 4.340 -0.000 0.000 0.204 763 Q C 2.402 178.431 176.000 0.049 0.000 0.982 763 Q CA 1.668 57.545 55.803 0.123 0.000 0.850 763 Q CB -0.217 28.569 28.738 0.079 0.000 0.901 763 Q HN 0.617 nan 8.270 nan 0.000 0.422 764 R N 0.024 120.504 120.500 -0.034 0.000 2.081 764 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 764 R C 2.252 178.460 176.300 -0.153 0.000 1.131 764 R CA 1.559 57.564 56.100 -0.158 0.000 0.960 764 R CB -0.574 29.507 30.300 -0.365 0.000 0.856 764 R HN 0.320 nan 8.270 nan 0.000 0.436 765 G N -0.214 108.469 108.800 -0.195 0.000 2.440 765 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 765 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 765 G C 1.364 176.223 174.900 -0.069 0.000 1.154 765 G CA 1.033 45.925 45.100 -0.347 0.000 0.767 765 G HN 0.240 nan 8.290 nan 0.000 0.552 766 V N 0.767 120.782 119.914 0.168 0.000 2.307 766 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 766 V C 2.641 178.788 176.094 0.088 0.000 1.045 766 V CA 2.257 64.681 62.300 0.206 0.000 1.024 766 V CB -0.447 31.503 31.823 0.213 0.000 0.651 766 V HN 0.432 nan 8.190 nan 0.000 0.449 767 K N 0.957 121.384 120.400 0.045 0.000 2.074 767 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 767 K C 2.004 178.609 176.600 0.009 0.000 1.048 767 K CA 2.094 58.390 56.287 0.016 0.000 0.926 767 K CB -0.209 32.284 32.500 -0.012 0.000 0.713 767 K HN 0.761 nan 8.250 nan 0.000 0.444 768 E N -1.491 118.703 120.200 -0.010 0.000 2.489 768 E HA 0.049 4.398 4.350 -0.000 0.000 0.193 768 E C 0.714 177.327 176.600 0.022 0.000 1.057 768 E CA 0.564 56.964 56.400 0.001 0.000 0.866 768 E CB 0.441 30.126 29.700 -0.025 0.000 0.916 768 E HN 0.422 nan 8.360 nan 0.000 0.500 769 G N 0.514 109.333 108.800 0.032 0.000 2.184 769 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 769 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 769 G C 0.341 175.280 174.900 0.065 0.000 0.995 769 G CA -0.200 44.932 45.100 0.054 0.000 0.651 769 G HN 0.619 nan 8.290 nan 0.000 0.511 770 A N 0.385 123.239 122.820 0.057 0.000 2.407 770 A HA 0.645 4.965 4.320 -0.000 0.000 0.248 770 A C 0.754 178.494 177.584 0.260 0.000 1.082 770 A CA 1.066 53.177 52.037 0.123 0.000 0.785 770 A CB 0.297 19.296 19.000 -0.001 0.000 1.020 770 A HN 0.788 nan 8.150 nan 0.000 0.489 771 T N 2.891 117.599 114.554 0.256 0.000 2.723 771 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 771 T C -0.014 174.800 174.700 0.190 0.000 0.925 771 T CA -0.034 62.186 62.100 0.200 0.000 1.030 771 T CB 0.072 69.021 68.868 0.136 0.000 0.905 771 T HN 0.476 nan 8.240 nan 0.000 0.502 772 L N 6.521 127.777 121.223 0.056 0.000 2.433 772 L HA 0.204 4.543 4.340 -0.000 0.000 0.284 772 L C 1.027 177.805 176.870 -0.153 0.000 1.120 772 L CA 0.410 55.095 54.840 -0.259 0.000 0.879 772 L CB 0.027 41.941 42.059 -0.243 0.000 1.232 772 L HN 0.512 nan 8.230 nan 0.000 0.454 773 V N 3.557 123.381 119.914 -0.150 0.000 2.535 773 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 773 V C 0.723 176.758 176.094 -0.099 0.000 1.045 773 V CA 1.107 63.362 62.300 -0.075 0.000 1.058 773 V CB -0.314 31.493 31.823 -0.026 0.000 0.689 773 V HN 0.966 nan 8.190 nan 0.000 0.461 774 C N -2.476 116.737 119.300 -0.146 0.000 3.284 774 C HA 0.826 5.286 4.460 -0.000 0.000 0.338 774 C C 0.471 175.355 174.990 -0.177 0.000 1.237 774 C CA -0.457 58.477 59.018 -0.140 0.000 1.276 774 C CB 0.986 28.660 27.740 -0.111 0.000 1.601 774 C HN 1.147 nan 8.230 nan 0.000 0.494 775 G N 1.143 109.837 108.800 -0.177 0.000 2.496 775 G HA2 0.400 4.359 3.960 -0.000 0.000 0.243 775 G HA3 0.400 4.359 3.960 -0.000 0.000 0.243 775 G C 1.124 175.887 174.900 -0.229 0.000 1.176 775 G CA 1.861 46.830 45.100 -0.218 0.000 0.940 775 G HN 3.151 nan 8.290 nan 0.000 0.573 776 G N -0.996 107.653 108.800 -0.253 0.000 2.176 776 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.253 776 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.253 776 G C 0.172 174.993 174.900 -0.131 0.000 0.979 776 G CA 1.340 46.398 45.100 -0.070 0.000 0.641 776 G HN 1.809 nan 8.290 nan 0.000 0.530 777 N N -0.581 117.812 118.700 -0.512 0.000 2.902 777 N HA 0.425 5.165 4.740 -0.000 0.000 0.268 777 N C -0.384 174.797 175.510 -0.547 0.000 1.450 777 N CA -0.394 52.456 53.050 -0.334 0.000 0.819 777 N CB 1.237 39.666 38.487 -0.096 0.000 1.540 777 N HN 0.310 nan 8.380 nan 0.000 0.545 778 Q N 1.076 120.831 119.800 -0.075 0.000 2.274 778 Q HA 0.174 4.514 4.340 -0.000 0.000 0.280 778 Q C -0.560 175.432 176.000 -0.013 0.000 1.047 778 Q CA -0.228 55.612 55.803 0.063 0.000 0.907 778 Q CB 0.460 29.301 28.738 0.171 0.000 1.171 778 Q HN 0.326 nan 8.270 nan 0.000 0.381 779 V N 7.443 127.369 119.914 0.020 0.000 2.617 779 V HA 0.038 4.158 4.120 -0.000 0.000 0.304 779 V C -1.981 174.121 176.094 0.013 0.000 1.040 779 V CA -0.923 61.377 62.300 -0.001 0.000 1.149 779 V CB 0.313 32.150 31.823 0.023 0.000 0.914 779 V HN 0.855 nan 8.190 nan 0.000 0.487 780 P HA 0.420 nan 4.420 nan 0.000 0.274 780 P C -0.513 176.753 177.300 -0.056 0.000 1.291 780 P CA -0.146 62.941 63.100 -0.023 0.000 0.815 780 P CB 0.269 31.950 31.700 -0.033 0.000 0.897 781 R N 2.170 122.647 120.500 -0.039 0.000 3.033 781 R HA 0.515 4.855 4.340 -0.000 0.000 0.284 781 R C -3.259 173.025 176.300 -0.026 0.000 0.997 781 R CA -1.679 54.370 56.100 -0.086 0.000 0.851 781 R CB -0.905 29.259 30.300 -0.226 0.000 1.297 781 R HN 0.007 nan 8.270 nan 0.000 0.518 782 P HA 0.349 nan 4.420 nan 0.000 0.268 782 P C 0.237 177.539 177.300 0.003 0.000 1.208 782 P CA 1.415 64.495 63.100 -0.034 0.000 0.777 782 P CB 0.631 32.300 31.700 -0.050 0.000 0.875 783 G N 0.714 109.392 108.800 -0.202 0.000 2.587 783 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 783 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 783 G C -0.913 173.684 174.900 -0.504 0.000 1.327 783 G CA -0.686 44.098 45.100 -0.528 0.000 0.898 783 G HN 0.321 nan 8.290 nan 0.000 0.551 784 F N 0.502 120.457 119.950 0.008 0.000 2.542 784 F HA 0.576 5.103 4.527 -0.000 0.000 0.323 784 F C 0.206 175.963 175.800 -0.073 0.000 1.411 784 F CA -1.127 56.863 58.000 -0.016 0.000 1.124 784 F CB 0.121 39.071 39.000 -0.083 0.000 1.331 784 F HN 0.306 nan 8.300 nan 0.000 0.560 785 F N 0.828 120.865 119.950 0.145 0.000 2.384 785 F HA 0.452 4.978 4.527 -0.000 0.000 0.338 785 F C -0.134 175.810 175.800 0.239 0.000 1.103 785 F CA -0.780 57.306 58.000 0.143 0.000 1.157 785 F CB 1.002 40.042 39.000 0.066 0.000 1.167 785 F HN 0.060 nan 8.300 nan 0.000 0.529 786 F N 2.148 122.278 119.950 0.299 0.000 2.520 786 F HA 0.391 4.918 4.527 -0.000 0.000 0.322 786 F C -0.443 175.502 175.800 0.242 0.000 1.103 786 F CA -0.919 57.212 58.000 0.220 0.000 0.926 786 F CB 1.360 40.447 39.000 0.147 0.000 1.154 786 F HN 0.439 nan 8.300 nan 0.000 0.453 787 Q N 6.428 125.970 119.800 -0.431 0.000 2.311 787 Q HA 0.209 4.549 4.340 -0.000 0.000 0.272 787 Q C -2.346 173.508 176.000 -0.244 0.000 1.012 787 Q CA -1.637 53.977 55.803 -0.315 0.000 0.891 787 Q CB 0.179 28.691 28.738 -0.377 0.000 1.201 787 Q HN 0.320 nan 8.270 nan 0.000 0.391 788 P HA -0.056 nan 4.420 nan 0.000 0.262 788 P C -1.010 176.244 177.300 -0.077 0.000 1.199 788 P CA 0.489 63.430 63.100 -0.266 0.000 0.763 788 P CB 0.645 31.916 31.700 -0.715 0.000 0.790 789 T N 2.767 117.439 114.554 0.197 0.000 2.856 789 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 789 T C -0.459 174.354 174.700 0.189 0.000 1.008 789 T CA -0.468 61.707 62.100 0.125 0.000 0.997 789 T CB 1.154 70.144 68.868 0.203 0.000 0.992 789 T HN -0.049 nan 8.240 nan 0.000 0.454 790 V N 3.224 123.148 119.914 0.016 0.000 2.531 790 V HA 0.586 4.706 4.120 -0.000 0.000 0.301 790 V C -1.211 174.828 176.094 -0.092 0.000 1.034 790 V CA -0.874 61.461 62.300 0.058 0.000 0.865 790 V CB 1.374 33.240 31.823 0.071 0.000 0.995 790 V HN 0.791 nan 8.190 nan 0.000 0.424 791 F N 2.602 122.617 119.950 0.107 0.000 2.495 791 F HA 0.750 5.277 4.527 -0.000 0.000 0.327 791 F C 0.700 176.551 175.800 0.085 0.000 1.103 791 F CA -0.269 57.786 58.000 0.091 0.000 0.949 791 F CB 2.456 41.511 39.000 0.091 0.000 1.142 791 F HN 0.636 nan 8.300 nan 0.000 0.457 792 T N -2.122 112.609 114.554 0.296 0.000 2.883 792 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 792 T C -0.623 174.196 174.700 0.198 0.000 1.041 792 T CA -0.848 61.401 62.100 0.249 0.000 1.007 792 T CB 1.538 70.565 68.868 0.266 0.000 1.220 792 T HN 0.549 nan 8.240 nan 0.000 0.552 793 D N -0.570 119.917 120.400 0.145 0.000 2.772 793 D HA -0.118 4.521 4.640 -0.000 0.000 0.233 793 D C -0.249 176.080 176.300 0.049 0.000 1.143 793 D CA 0.363 54.408 54.000 0.074 0.000 0.700 793 D CB -1.789 39.059 40.800 0.079 0.000 1.076 793 D HN 0.485 nan 8.370 nan 0.000 0.430 794 V N 0.454 120.386 119.914 0.031 0.000 2.583 794 V HA 0.172 4.291 4.120 -0.000 0.000 0.287 794 V C 0.903 176.956 176.094 -0.067 0.000 1.051 794 V CA 0.189 62.460 62.300 -0.048 0.000 1.010 794 V CB 1.675 33.452 31.823 -0.076 0.000 0.988 794 V HN 0.019 nan 8.190 nan 0.000 0.478 795 E N 2.353 122.473 120.200 -0.132 0.000 2.244 795 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 795 E C -0.203 176.287 176.600 -0.183 0.000 0.914 795 E CA -0.798 55.534 56.400 -0.113 0.000 0.794 795 E CB 1.636 31.293 29.700 -0.072 0.000 1.210 795 E HN 0.603 nan 8.360 nan 0.000 0.414 796 D N 0.601 120.991 120.400 -0.017 0.000 2.221 796 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 796 D C 1.555 177.859 176.300 0.007 0.000 0.982 796 D CA 1.550 55.570 54.000 0.033 0.000 0.857 796 D CB -0.213 40.659 40.800 0.120 0.000 0.934 796 D HN 0.563 nan 8.370 nan 0.000 0.475 797 H N -1.549 117.538 119.070 0.028 0.000 2.548 797 H HA 0.226 4.781 4.556 -0.000 0.000 0.268 797 H C 0.834 176.174 175.328 0.020 0.000 0.975 797 H CA -0.198 55.864 56.048 0.023 0.000 1.195 797 H CB -0.292 29.483 29.762 0.022 0.000 1.397 797 H HN -0.005 nan 8.280 nan 0.000 0.572 798 M N 0.938 120.271 119.600 -0.446 0.000 2.245 798 M HA -0.032 4.448 4.480 -0.000 0.000 0.344 798 M C 0.910 177.155 176.300 -0.092 0.000 1.170 798 M CA -0.098 55.039 55.300 -0.272 0.000 1.135 798 M CB 0.497 32.896 32.600 -0.334 0.000 1.574 798 M HN 0.308 nan 8.290 nan 0.000 0.452 799 Y N 3.723 123.928 120.300 -0.159 0.000 2.139 799 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 799 Y C 1.802 177.584 175.900 -0.196 0.000 1.179 799 Y CA 2.491 60.501 58.100 -0.150 0.000 1.161 799 Y CB -0.129 38.222 38.460 -0.181 0.000 0.970 799 Y HN 0.726 nan 8.280 nan 0.000 0.511 800 I N -1.556 118.865 120.570 -0.248 0.000 3.111 800 I HA 0.111 4.280 4.170 -0.000 0.000 0.272 800 I C 1.958 177.978 176.117 -0.162 0.000 1.268 800 I CA 1.217 62.318 61.300 -0.331 0.000 1.467 800 I CB -0.514 37.206 38.000 -0.467 0.000 1.087 800 I HN 0.195 nan 8.210 nan 0.000 0.467 801 A N 1.226 123.948 122.820 -0.164 0.000 2.178 801 A HA 0.134 4.453 4.320 -0.000 0.000 0.211 801 A C 2.155 179.709 177.584 -0.049 0.000 1.157 801 A CA 0.501 52.475 52.037 -0.106 0.000 0.780 801 A CB -0.148 18.784 19.000 -0.113 0.000 0.828 801 A HN 0.487 nan 8.150 nan 0.000 0.476 802 K N -0.871 119.477 120.400 -0.086 0.000 2.424 802 K HA 0.146 4.465 4.320 -0.000 0.000 0.198 802 K C 0.314 176.922 176.600 0.014 0.000 1.190 802 K CA 0.177 56.450 56.287 -0.024 0.000 0.935 802 K CB 0.542 33.013 32.500 -0.049 0.000 1.087 802 K HN 0.371 nan 8.250 nan 0.000 0.524 803 E N 2.181 122.287 120.200 -0.157 0.000 2.204 803 E HA 0.066 4.416 4.350 -0.000 0.000 0.276 803 E C -1.242 175.391 176.600 0.055 0.000 0.974 803 E CA -0.506 55.821 56.400 -0.122 0.000 0.815 803 E CB 1.313 30.642 29.700 -0.618 0.000 1.119 803 E HN 0.023 nan 8.360 nan 0.000 0.393 804 E N 2.580 122.794 120.200 0.023 0.000 2.259 804 E HA 0.053 4.403 4.350 -0.000 0.000 0.281 804 E C 0.178 176.747 176.600 -0.052 0.000 1.037 804 E CA 0.161 56.536 56.400 -0.041 0.000 0.854 804 E CB 0.733 30.327 29.700 -0.178 0.000 1.051 804 E HN 0.680 nan 8.360 nan 0.000 0.409 805 S N 4.612 120.169 115.700 -0.239 0.000 2.406 805 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 805 S C 0.870 175.449 174.600 -0.035 0.000 1.030 805 S CA 0.128 57.974 58.200 -0.590 0.000 0.958 805 S CB -0.213 62.371 63.200 -1.027 0.000 0.811 805 S HN 0.773 nan 8.310 nan 0.000 0.489 806 F N 1.603 121.477 119.950 -0.127 0.000 3.093 806 F HA -0.028 4.499 4.527 -0.000 0.000 0.287 806 F C 0.492 176.374 175.800 0.136 0.000 0.882 806 F CA 0.480 58.484 58.000 0.007 0.000 1.063 806 F CB -1.186 37.839 39.000 0.042 0.000 1.097 806 F HN 0.591 nan 8.300 nan 0.000 0.604 807 G N -0.505 108.301 108.800 0.010 0.000 2.766 807 G HA2 0.664 4.623 3.960 -0.000 0.000 0.288 807 G HA3 0.664 4.623 3.960 -0.000 0.000 0.288 807 G C -3.094 171.834 174.900 0.046 0.000 1.408 807 G CA -0.830 44.264 45.100 -0.009 0.000 0.852 807 G HN -0.114 nan 8.290 nan 0.000 0.487 808 P HA 0.351 nan 4.420 nan 0.000 0.231 808 P C -0.797 176.749 177.300 0.410 0.000 1.811 808 P CA 0.054 63.388 63.100 0.390 0.000 1.051 808 P CB -0.342 31.690 31.700 0.553 0.000 1.951 809 I N 2.409 123.095 120.570 0.193 0.000 2.503 809 I HA 0.354 4.524 4.170 -0.000 0.000 0.282 809 I C 0.257 176.439 176.117 0.109 0.000 1.059 809 I CA -0.778 60.672 61.300 0.250 0.000 1.081 809 I CB 2.153 40.329 38.000 0.293 0.000 1.210 809 I HN 0.050 nan 8.210 nan 0.000 0.450 810 M N 7.236 126.892 119.600 0.092 0.000 2.146 810 M HA 0.510 4.990 4.480 -0.000 0.000 0.357 810 M C -1.179 175.212 176.300 0.153 0.000 1.261 810 M CA -0.008 55.293 55.300 0.003 0.000 1.106 810 M CB 0.713 33.297 32.600 -0.027 0.000 1.612 810 M HN 0.498 nan 8.290 nan 0.000 0.470 811 I N 7.226 127.843 120.570 0.079 0.000 2.437 811 I HA 0.351 4.520 4.170 -0.000 0.000 0.279 811 I C -1.008 175.097 176.117 -0.020 0.000 1.028 811 I CA -0.277 61.077 61.300 0.090 0.000 1.142 811 I CB 1.058 39.084 38.000 0.043 0.000 1.266 811 I HN 0.643 nan 8.210 nan 0.000 0.461 812 I N 4.811 125.407 120.570 0.043 0.000 2.378 812 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 812 I C -0.076 176.049 176.117 0.014 0.000 0.992 812 I CA -0.154 61.153 61.300 0.011 0.000 1.154 812 I CB 1.757 39.825 38.000 0.113 0.000 1.315 812 I HN 0.415 nan 8.210 nan 0.000 0.448 813 S N 5.304 120.947 115.700 -0.095 0.000 2.536 813 S HA 0.606 5.076 4.470 -0.000 0.000 0.298 813 S C -0.328 174.345 174.600 0.121 0.000 1.083 813 S CA -0.921 57.264 58.200 -0.026 0.000 0.995 813 S CB 1.832 64.946 63.200 -0.143 0.000 1.058 813 S HN 0.480 nan 8.310 nan 0.000 0.488 814 R N 0.892 121.449 120.500 0.095 0.000 2.528 814 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 814 R C -0.654 175.793 176.300 0.246 0.000 1.056 814 R CA -0.436 55.713 56.100 0.081 0.000 1.117 814 R CB 0.440 30.659 30.300 -0.136 0.000 1.085 814 R HN 0.653 nan 8.270 nan 0.000 0.530 815 F N -1.487 118.499 119.950 0.060 0.000 2.613 815 F HA 0.769 5.295 4.527 -0.000 0.000 0.314 815 F C -0.838 174.976 175.800 0.023 0.000 1.075 815 F CA -1.661 56.365 58.000 0.044 0.000 0.945 815 F CB 1.079 40.087 39.000 0.012 0.000 1.310 815 F HN 0.542 nan 8.300 nan 0.000 0.467 816 A N 1.410 124.300 122.820 0.116 0.000 2.371 816 A HA 0.392 4.712 4.320 -0.000 0.000 0.257 816 A C -0.627 176.955 177.584 -0.004 0.000 1.089 816 A CA -0.460 51.585 52.037 0.013 0.000 0.794 816 A CB -0.216 18.826 19.000 0.070 0.000 1.029 816 A HN 0.852 nan 8.150 nan 0.000 0.488 817 D N 0.488 120.858 120.400 -0.049 0.000 2.472 817 D HA 0.380 5.019 4.640 -0.000 0.000 0.237 817 D C 1.392 177.749 176.300 0.096 0.000 1.141 817 D CA 1.942 55.943 54.000 0.001 0.000 0.875 817 D CB 0.374 41.170 40.800 -0.007 0.000 1.192 817 D HN 1.027 nan 8.370 nan 0.000 0.450 818 G N 1.939 110.833 108.800 0.158 0.000 2.189 818 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 818 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 818 G C 0.093 175.102 174.900 0.182 0.000 0.975 818 G CA 0.536 45.726 45.100 0.149 0.000 0.644 818 G HN 0.769 nan 8.290 nan 0.000 0.537 819 D N -0.279 120.278 120.400 0.262 0.000 2.256 819 D HA 0.594 5.234 4.640 -0.000 0.000 0.250 819 D C 0.915 177.410 176.300 0.324 0.000 1.093 819 D CA -0.031 54.118 54.000 0.248 0.000 0.882 819 D CB 1.779 42.718 40.800 0.232 0.000 1.185 819 D HN 0.242 nan 8.370 nan 0.000 0.437 820 V N 2.080 122.118 119.914 0.206 0.000 3.279 820 V HA 0.014 4.134 4.120 -0.000 0.000 0.213 820 V C 1.393 177.566 176.094 0.130 0.000 1.335 820 V CA 0.232 62.667 62.300 0.226 0.000 1.317 820 V CB -0.227 31.718 31.823 0.204 0.000 1.209 820 V HN 0.536 nan 8.190 nan 0.000 0.525 821 D N 1.335 121.814 120.400 0.133 0.000 2.178 821 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 821 D C 2.047 178.359 176.300 0.020 0.000 0.980 821 D CA 1.659 55.721 54.000 0.104 0.000 0.842 821 D CB -0.048 40.818 40.800 0.110 0.000 0.948 821 D HN 0.437 nan 8.370 nan 0.000 0.472 822 A N 0.381 123.211 122.820 0.016 0.000 1.897 822 A HA -0.093 4.226 4.320 -0.000 0.000 0.215 822 A C 2.381 179.898 177.584 -0.112 0.000 1.181 822 A CA 1.082 53.110 52.037 -0.014 0.000 0.620 822 A CB -0.754 18.266 19.000 0.034 0.000 0.821 822 A HN 0.184 nan 8.150 nan 0.000 0.443 823 V N -0.026 119.762 119.914 -0.210 0.000 2.427 823 V HA -0.177 3.942 4.120 -0.000 0.000 0.248 823 V C 2.366 178.136 176.094 -0.541 0.000 1.051 823 V CA 1.921 63.905 62.300 -0.527 0.000 1.048 823 V CB -0.438 30.754 31.823 -1.052 0.000 0.666 823 V HN 0.573 nan 8.190 nan 0.000 0.456 824 L N -0.158 120.877 121.223 -0.314 0.000 2.012 824 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 824 L C 2.791 179.545 176.870 -0.194 0.000 1.073 824 L CA 2.066 56.767 54.840 -0.231 0.000 0.748 824 L CB -0.752 41.240 42.059 -0.111 0.000 0.891 824 L HN 0.416 nan 8.230 nan 0.000 0.431 825 S N -0.240 115.377 115.700 -0.139 0.000 2.374 825 S HA -0.227 4.242 4.470 -0.000 0.000 0.227 825 S C 2.104 176.643 174.600 -0.101 0.000 1.037 825 S CA 1.556 59.701 58.200 -0.091 0.000 1.024 825 S CB -0.101 63.068 63.200 -0.052 0.000 0.861 825 S HN 0.347 nan 8.310 nan 0.000 0.456 826 R N 0.513 120.912 120.500 -0.168 0.000 2.090 826 R HA 0.113 4.453 4.340 -0.000 0.000 0.228 826 R C 2.604 178.834 176.300 -0.117 0.000 1.110 826 R CA 1.139 57.168 56.100 -0.118 0.000 0.973 826 R CB -0.458 29.761 30.300 -0.136 0.000 0.869 826 R HN 0.454 nan 8.270 nan 0.000 0.440 827 A N 1.472 124.075 122.820 -0.363 0.000 1.930 827 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 827 A C 1.543 179.109 177.584 -0.030 0.000 1.175 827 A CA 1.209 53.122 52.037 -0.208 0.000 0.627 827 A CB -0.208 18.572 19.000 -0.367 0.000 0.815 827 A HN 0.198 nan 8.150 nan 0.000 0.443 828 N N 0.162 118.827 118.700 -0.059 0.000 2.461 828 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 828 N C 0.647 176.163 175.510 0.010 0.000 1.134 828 N CA 0.818 53.861 53.050 -0.012 0.000 0.878 828 N CB -0.081 38.387 38.487 -0.031 0.000 0.972 828 N HN 0.386 nan 8.380 nan 0.000 0.456 829 A N 0.535 123.366 122.820 0.018 0.000 3.135 829 A HA 0.274 4.593 4.320 -0.000 0.000 0.253 829 A C 0.422 178.026 177.584 0.033 0.000 1.638 829 A CA -0.103 51.948 52.037 0.022 0.000 1.295 829 A CB -0.351 18.666 19.000 0.029 0.000 1.106 829 A HN 0.028 nan 8.150 nan 0.000 0.648 830 T N -1.600 112.970 114.554 0.027 0.000 2.900 830 T HA 0.338 4.687 4.350 -0.000 0.000 0.303 830 T C 0.228 174.892 174.700 -0.059 0.000 1.142 830 T CA -0.383 61.724 62.100 0.012 0.000 1.007 830 T CB 1.287 70.231 68.868 0.126 0.000 1.156 830 T HN 0.203 nan 8.240 nan 0.000 0.490 831 E N 1.872 121.939 120.200 -0.221 0.000 2.482 831 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 831 E C -0.040 176.388 176.600 -0.286 0.000 1.047 831 E CA 0.282 56.515 56.400 -0.279 0.000 0.869 831 E CB -0.007 29.473 29.700 -0.366 0.000 0.836 831 E HN 0.507 nan 8.360 nan 0.000 0.520 832 F N 0.045 120.011 119.950 0.027 0.000 2.368 832 F HA 0.486 5.013 4.527 -0.000 0.000 0.315 832 F C 1.499 177.318 175.800 0.032 0.000 1.145 832 F CA -0.416 57.599 58.000 0.024 0.000 1.095 832 F CB 1.212 40.224 39.000 0.019 0.000 1.286 832 F HN -0.146 nan 8.300 nan 0.000 0.530 833 G N 0.864 109.810 108.800 0.244 0.000 5.569 833 G HA2 0.233 4.193 3.960 -0.000 0.000 0.192 833 G HA3 0.233 4.193 3.960 -0.000 0.000 0.192 833 G C -0.013 174.848 174.900 -0.065 0.000 0.708 833 G CA -0.183 44.980 45.100 0.105 0.000 0.628 833 G HN 0.558 nan 8.290 nan 0.000 0.345 834 L N 0.590 121.793 121.223 -0.035 0.000 2.116 834 L HA 0.815 5.154 4.340 -0.000 0.000 0.200 834 L C 1.214 178.006 176.870 -0.130 0.000 1.084 834 L CA 2.118 56.890 54.840 -0.114 0.000 0.766 834 L CB -0.028 42.016 42.059 -0.026 0.000 0.930 834 L HN 0.396 nan 8.230 nan 0.000 0.453 835 A N -2.102 120.708 122.820 -0.017 0.000 2.524 835 A HA 0.850 5.169 4.320 -0.000 0.000 0.289 835 A C -0.923 176.691 177.584 0.050 0.000 1.248 835 A CA 0.195 52.223 52.037 -0.016 0.000 0.712 835 A CB 1.154 20.235 19.000 0.136 0.000 1.312 835 A HN 0.413 nan 8.150 nan 0.000 0.441 836 S N -2.059 113.688 115.700 0.078 0.000 2.688 836 S HA 0.725 5.195 4.470 -0.000 0.000 0.269 836 S C -0.506 174.230 174.600 0.228 0.000 1.060 836 S CA -0.144 58.151 58.200 0.158 0.000 0.844 836 S CB 0.567 63.792 63.200 0.041 0.000 1.095 836 S HN 2.472 nan 8.310 nan 0.000 0.466 837 G N -0.837 108.121 108.800 0.264 0.000 2.692 837 G HA2 0.752 4.712 3.960 -0.000 0.000 0.291 837 G HA3 0.752 4.712 3.960 -0.000 0.000 0.291 837 G C -1.882 173.069 174.900 0.086 0.000 1.423 837 G CA -0.371 44.893 45.100 0.272 0.000 0.843 837 G HN 1.669 nan 8.290 nan 0.000 0.486 838 V N 0.634 120.628 119.914 0.134 0.000 2.668 838 V HA 0.738 4.858 4.120 -0.000 0.000 0.304 838 V C -1.725 174.599 176.094 0.384 0.000 1.071 838 V CA -0.991 61.406 62.300 0.162 0.000 0.894 838 V CB 1.387 33.353 31.823 0.238 0.000 1.008 838 V HN 0.544 nan 8.190 nan 0.000 0.425 839 F N 4.540 124.645 119.950 0.259 0.000 2.388 839 F HA 0.846 5.373 4.527 -0.001 0.000 0.358 839 F C 0.447 176.436 175.800 0.314 0.000 1.122 839 F CA -0.656 57.488 58.000 0.240 0.000 1.056 839 F CB 1.547 40.663 39.000 0.193 0.000 1.155 839 F HN 0.580 nan 8.300 nan 0.000 0.461 840 T N 2.960 117.764 114.554 0.417 0.000 3.087 840 T HA 0.271 4.621 4.350 -0.000 0.000 0.351 840 T C 0.506 175.301 174.700 0.159 0.000 1.520 840 T CA -0.622 61.646 62.100 0.281 0.000 1.111 840 T CB 1.078 70.056 68.868 0.184 0.000 1.353 840 T HN 0.709 nan 8.240 nan 0.000 0.481 841 R N 1.138 121.705 120.500 0.111 0.000 2.275 841 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 841 R C 0.020 176.344 176.300 0.040 0.000 0.989 841 R CA 0.129 56.270 56.100 0.069 0.000 1.016 841 R CB 0.129 30.464 30.300 0.059 0.000 0.918 841 R HN 0.507 nan 8.270 nan 0.000 0.473 842 D N 1.112 121.521 120.400 0.016 0.000 2.336 842 D HA -0.012 4.628 4.640 -0.000 0.000 0.249 842 D C 0.942 177.234 176.300 -0.013 0.000 1.213 842 D CA -0.041 53.948 54.000 -0.018 0.000 0.870 842 D CB 0.792 41.549 40.800 -0.072 0.000 1.076 842 D HN 0.001 nan 8.370 nan 0.000 0.483 843 I N 4.147 124.717 120.570 0.002 0.000 2.264 843 I HA -0.312 3.857 4.170 -0.000 0.000 0.248 843 I C 1.279 177.401 176.117 0.009 0.000 1.111 843 I CA 1.037 62.345 61.300 0.013 0.000 1.382 843 I CB 0.168 38.177 38.000 0.016 0.000 1.060 843 I HN 0.325 nan 8.210 nan 0.000 0.418 844 N N 1.022 119.714 118.700 -0.013 0.000 2.171 844 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 844 N C 1.735 177.238 175.510 -0.011 0.000 1.021 844 N CA 1.147 54.188 53.050 -0.015 0.000 0.854 844 N CB -0.262 38.199 38.487 -0.045 0.000 0.994 844 N HN 0.371 nan 8.380 nan 0.000 0.426 845 K N 0.827 121.181 120.400 -0.077 0.000 2.057 845 K HA 0.010 4.329 4.320 -0.000 0.000 0.207 845 K C 2.024 178.623 176.600 -0.001 0.000 1.049 845 K CA 1.143 57.357 56.287 -0.121 0.000 0.931 845 K CB -0.136 32.109 32.500 -0.425 0.000 0.714 845 K HN 0.116 nan 8.250 nan 0.000 0.440 846 A N 1.496 124.325 122.820 0.016 0.000 1.883 846 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 846 A C 2.132 179.766 177.584 0.084 0.000 1.186 846 A CA 1.376 53.460 52.037 0.078 0.000 0.624 846 A CB -0.664 18.385 19.000 0.083 0.000 0.822 846 A HN 0.167 nan 8.150 nan 0.000 0.444 847 L N -2.479 118.790 121.223 0.077 0.000 2.072 847 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 847 L C 2.621 179.549 176.870 0.095 0.000 1.079 847 L CA 1.703 56.587 54.840 0.074 0.000 0.752 847 L CB -0.656 41.443 42.059 0.066 0.000 0.906 847 L HN 0.583 nan 8.230 nan 0.000 0.436 848 Y N 0.437 120.734 120.300 -0.006 0.000 2.145 848 Y HA -0.238 4.312 4.550 -0.001 0.000 0.286 848 Y C 2.433 178.337 175.900 0.006 0.000 1.145 848 Y CA 1.665 59.762 58.100 -0.006 0.000 1.148 848 Y CB -0.341 38.108 38.460 -0.019 0.000 0.981 848 Y HN -0.182 nan 8.280 nan 0.000 0.507 849 V N 0.256 120.222 119.914 0.087 0.000 2.332 849 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 849 V C 2.622 178.691 176.094 -0.042 0.000 1.055 849 V CA 2.253 64.563 62.300 0.017 0.000 1.038 849 V CB -1.235 30.686 31.823 0.164 0.000 0.651 849 V HN 0.662 nan 8.190 nan 0.000 0.450 850 S N -0.372 115.327 115.700 -0.003 0.000 2.382 850 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 850 S C 1.696 176.265 174.600 -0.052 0.000 1.027 850 S CA 1.572 59.762 58.200 -0.017 0.000 0.991 850 S CB -0.549 62.655 63.200 0.006 0.000 0.823 850 S HN 0.550 nan 8.310 nan 0.000 0.469 851 D N 1.761 122.112 120.400 -0.083 0.000 2.104 851 D HA -0.028 4.612 4.640 -0.000 0.000 0.194 851 D C 1.956 178.168 176.300 -0.145 0.000 0.994 851 D CA 1.128 55.064 54.000 -0.107 0.000 0.830 851 D CB -0.103 40.610 40.800 -0.146 0.000 0.959 851 D HN 0.331 nan 8.370 nan 0.000 0.452 852 K N -0.042 120.211 120.400 -0.245 0.000 2.365 852 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 852 K C 0.710 177.237 176.600 -0.122 0.000 1.042 852 K CA -0.096 56.050 56.287 -0.235 0.000 0.987 852 K CB 0.069 32.332 32.500 -0.395 0.000 0.779 852 K HN 0.223 nan 8.250 nan 0.000 0.484 853 L N 2.753 123.925 121.223 -0.085 0.000 2.455 853 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 853 L C 0.627 177.506 176.870 0.015 0.000 1.174 853 L CA 0.006 54.821 54.840 -0.042 0.000 0.869 853 L CB 0.461 42.498 42.059 -0.037 0.000 1.130 853 L HN -0.074 nan 8.230 nan 0.000 0.474 854 Q N 4.372 124.197 119.800 0.043 0.000 3.006 854 Q HA 0.469 4.808 4.340 -0.000 0.000 0.260 854 Q C -0.513 175.588 176.000 0.168 0.000 1.356 854 Q CA -0.094 55.797 55.803 0.147 0.000 1.070 854 Q CB 0.950 29.754 28.738 0.110 0.000 1.507 854 Q HN 0.617 nan 8.270 nan 0.000 0.568 855 A N -0.985 121.857 122.820 0.037 0.000 2.549 855 A HA 0.680 4.999 4.320 -0.000 0.000 0.297 855 A C 0.987 178.051 177.584 -0.867 0.000 1.061 855 A CA -0.245 51.607 52.037 -0.307 0.000 0.690 855 A CB 1.151 20.049 19.000 -0.169 0.000 1.287 855 A HN 0.401 nan 8.150 nan 0.000 0.402 856 G N 0.162 108.151 108.800 -1.352 0.000 2.448 856 G HA2 0.251 4.210 3.960 -0.000 0.000 0.219 856 G HA3 0.251 4.210 3.960 -0.000 0.000 0.219 856 G C 0.532 175.074 174.900 -0.597 0.000 1.127 856 G CA 1.708 45.995 45.100 -1.355 0.000 0.766 856 G HN 0.826 nan 8.290 nan 0.000 0.552 857 T N -0.318 113.956 114.554 -0.465 0.000 2.881 857 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 857 T C -1.035 173.380 174.700 -0.475 0.000 1.000 857 T CA -0.423 61.407 62.100 -0.449 0.000 0.978 857 T CB 2.722 71.297 68.868 -0.490 0.000 0.997 857 T HN -0.098 nan 8.240 nan 0.000 0.443 858 V N 4.019 123.666 119.914 -0.445 0.000 2.409 858 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 858 V C -0.949 174.916 176.094 -0.381 0.000 1.020 858 V CA -0.905 61.205 62.300 -0.318 0.000 0.848 858 V CB 0.928 32.674 31.823 -0.129 0.000 0.990 858 V HN 0.769 nan 8.190 nan 0.000 0.430 859 F N 4.827 124.733 119.950 -0.074 0.000 2.408 859 F HA 0.608 5.135 4.527 -0.000 0.000 0.344 859 F C 0.298 176.157 175.800 0.097 0.000 1.112 859 F CA -0.731 57.245 58.000 -0.039 0.000 1.096 859 F CB 1.185 40.095 39.000 -0.151 0.000 1.129 859 F HN 0.244 nan 8.300 nan 0.000 0.486 860 I N 4.084 124.836 120.570 0.303 0.000 2.382 860 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 860 I C -0.316 175.978 176.117 0.295 0.000 1.007 860 I CA -0.614 60.855 61.300 0.282 0.000 1.142 860 I CB 0.948 39.053 38.000 0.175 0.000 1.289 860 I HN 0.602 nan 8.210 nan 0.000 0.453 861 N N 2.195 121.148 118.700 0.421 0.000 2.741 861 N HA -0.174 4.565 4.740 -0.000 0.000 0.250 861 N C -0.193 175.352 175.510 0.057 0.000 1.115 861 N CA 1.375 54.544 53.050 0.197 0.000 0.724 861 N CB -0.823 37.723 38.487 0.098 0.000 1.090 861 N HN 0.790 nan 8.380 nan 0.000 0.558 862 T N -1.804 112.917 114.554 0.278 0.000 2.718 862 T HA 0.627 4.977 4.350 -0.000 0.000 0.306 862 T C -2.261 172.599 174.700 0.267 0.000 1.485 862 T CA -0.495 61.692 62.100 0.146 0.000 0.997 862 T CB 1.360 70.255 68.868 0.045 0.000 1.504 862 T HN 0.111 nan 8.240 nan 0.000 0.497 863 Y N 1.098 121.280 120.300 -0.196 0.000 2.552 863 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 863 Y C 0.284 175.693 175.900 -0.818 0.000 1.094 863 Y CA -0.496 57.252 58.100 -0.586 0.000 1.028 863 Y CB 1.540 39.917 38.460 -0.138 0.000 1.321 863 Y HN 0.845 nan 8.280 nan 0.000 0.456 864 N N 1.432 119.311 118.700 -1.368 0.000 2.782 864 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 864 N C -0.644 174.481 175.510 -0.641 0.000 1.101 864 N CA 1.024 53.591 53.050 -0.804 0.000 0.764 864 N CB -0.680 37.443 38.487 -0.607 0.000 1.122 864 N HN 0.405 nan 8.380 nan 0.000 0.561 865 K N 1.977 121.954 120.400 -0.704 0.000 2.333 865 K HA 0.179 4.499 4.320 -0.000 0.000 0.241 865 K C 0.030 176.648 176.600 0.031 0.000 1.193 865 K CA -0.165 55.994 56.287 -0.213 0.000 1.142 865 K CB -0.375 32.065 32.500 -0.101 0.000 1.731 865 K HN 0.269 nan 8.250 nan 0.000 0.344 866 T N -0.878 113.632 114.554 -0.073 0.000 2.874 866 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 866 T C -0.448 174.175 174.700 -0.129 0.000 0.994 866 T CA -0.826 61.220 62.100 -0.089 0.000 1.015 866 T CB 1.327 70.088 68.868 -0.177 0.000 1.028 866 T HN 0.410 nan 8.240 nan 0.000 0.523 867 D N 0.282 120.565 120.400 -0.195 0.000 2.927 867 D HA 0.135 4.774 4.640 -0.000 0.000 0.219 867 D C 1.303 177.392 176.300 -0.352 0.000 1.248 867 D CA -0.627 53.244 54.000 -0.216 0.000 0.861 867 D CB 2.508 43.212 40.800 -0.160 0.000 1.677 867 D HN 0.472 nan 8.370 nan 0.000 0.511 868 V N 1.623 121.293 119.914 -0.407 0.000 2.688 868 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 868 V C 1.726 177.227 176.094 -0.988 0.000 1.084 868 V CA 1.974 63.908 62.300 -0.609 0.000 1.103 868 V CB -0.909 30.622 31.823 -0.487 0.000 0.688 868 V HN 0.527 nan 8.190 nan 0.000 0.480 869 A N 0.052 122.366 122.820 -0.843 0.000 2.178 869 A HA 0.709 5.029 4.320 -0.000 0.000 0.211 869 A C 1.422 178.836 177.584 -0.283 0.000 1.157 869 A CA 0.628 52.239 52.037 -0.709 0.000 0.780 869 A CB -0.337 18.458 19.000 -0.342 0.000 0.828 869 A HN 1.046 nan 8.150 nan 0.000 0.476 870 A N 1.659 124.323 122.820 -0.260 0.000 2.258 870 A HA 0.635 4.955 4.320 -0.000 0.000 0.316 870 A C -2.775 174.733 177.584 -0.128 0.000 1.279 870 A CA -1.880 50.070 52.037 -0.145 0.000 0.876 870 A CB 0.361 19.284 19.000 -0.128 0.000 1.170 870 A HN 0.169 nan 8.150 nan 0.000 0.520 871 P HA 0.227 nan 4.420 nan 0.000 0.268 871 P C -0.977 176.321 177.300 -0.003 0.000 1.205 871 P CA 0.235 63.317 63.100 -0.030 0.000 0.771 871 P CB 0.421 32.118 31.700 -0.006 0.000 0.858 872 F N 2.773 122.620 119.950 -0.172 0.000 2.507 872 F HA 0.717 5.244 4.527 -0.000 0.000 0.328 872 F C -0.371 175.379 175.800 -0.085 0.000 1.136 872 F CA -0.067 57.832 58.000 -0.167 0.000 0.930 872 F CB 1.813 40.667 39.000 -0.244 0.000 1.166 872 F HN 0.592 nan 8.300 nan 0.000 0.436 873 G N 2.641 110.951 108.800 -0.818 0.000 2.489 873 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 873 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 873 G C -1.396 173.191 174.900 -0.521 0.000 1.487 873 G CA -0.269 44.434 45.100 -0.661 0.000 0.795 873 G HN 1.002 nan 8.290 nan 0.000 0.513 874 G N -1.182 107.417 108.800 -0.334 0.000 2.488 874 G HA2 0.683 4.643 3.960 -0.000 0.000 0.318 874 G HA3 0.683 4.643 3.960 -0.000 0.000 0.318 874 G C -0.984 173.966 174.900 0.084 0.000 1.188 874 G CA -0.567 44.401 45.100 -0.219 0.000 0.944 874 G HN 0.348 nan 8.290 nan 0.000 0.495 875 F N -0.078 119.857 119.950 -0.024 0.000 2.509 875 F HA 0.589 5.116 4.527 -0.000 0.000 0.334 875 F C 1.188 177.007 175.800 0.031 0.000 1.060 875 F CA -1.227 56.778 58.000 0.007 0.000 0.997 875 F CB 1.401 40.399 39.000 -0.004 0.000 1.271 875 F HN 0.649 nan 8.300 nan 0.000 0.488 876 K N -0.216 120.325 120.400 0.234 0.000 1.844 876 K HA -0.294 4.025 4.320 -0.000 0.000 0.160 876 K C 0.785 177.451 176.600 0.109 0.000 1.448 876 K CA 1.509 57.872 56.287 0.128 0.000 0.446 876 K CB -0.834 31.726 32.500 0.100 0.000 0.635 876 K HN 0.676 nan 8.250 nan 0.000 0.848 877 Q N 0.707 120.545 119.800 0.062 0.000 2.415 877 Q HA 0.083 4.422 4.340 -0.000 0.000 0.206 877 Q C 1.123 177.228 176.000 0.175 0.000 0.946 877 Q CA 0.425 56.262 55.803 0.056 0.000 0.951 877 Q CB 0.262 28.956 28.738 -0.074 0.000 1.026 877 Q HN 0.322 nan 8.270 nan 0.000 0.510 878 S N 0.026 115.847 115.700 0.202 0.000 2.561 878 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 878 S C 0.887 175.483 174.600 -0.007 0.000 0.977 878 S CA 0.484 58.767 58.200 0.138 0.000 0.926 878 S CB 0.287 63.546 63.200 0.097 0.000 0.769 878 S HN 0.685 nan 8.310 nan 0.000 0.533 879 G N 1.280 110.062 108.800 -0.031 0.000 2.418 879 G HA2 0.038 3.998 3.960 -0.000 0.000 0.206 879 G HA3 0.038 3.998 3.960 -0.000 0.000 0.206 879 G C -0.990 173.833 174.900 -0.129 0.000 1.202 879 G CA -0.425 44.516 45.100 -0.264 0.000 1.061 879 G HN 0.670 nan 8.290 nan 0.000 0.563 880 F N -2.073 117.891 119.950 0.023 0.000 2.741 880 F HA 0.819 5.346 4.527 -0.000 0.000 0.311 880 F C 0.484 176.273 175.800 -0.018 0.000 1.149 880 F CA -0.297 57.711 58.000 0.014 0.000 0.930 880 F CB 1.052 40.055 39.000 0.004 0.000 1.312 880 F HN 2.536 nan 8.300 nan 0.000 0.450 881 G N 1.564 110.523 108.800 0.265 0.000 2.712 881 G HA2 0.261 4.221 3.960 -0.000 0.000 0.686 881 G HA3 0.261 4.221 3.960 -0.000 0.000 0.686 881 G C -1.873 173.043 174.900 0.027 0.000 1.321 881 G CA -1.112 44.064 45.100 0.128 0.000 0.813 881 G HN 0.712 nan 8.290 nan 0.000 0.599 882 K N 0.966 121.372 120.400 0.011 0.000 2.259 882 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 882 K C -0.675 175.948 176.600 0.040 0.000 0.936 882 K CA -0.892 55.390 56.287 -0.007 0.000 0.810 882 K CB 2.015 34.519 32.500 0.006 0.000 1.143 882 K HN 0.572 nan 8.250 nan 0.000 0.427 883 D N 2.044 122.484 120.400 0.067 0.000 2.229 883 D HA 0.522 5.161 4.640 -0.000 0.000 0.249 883 D C 0.501 176.810 176.300 0.015 0.000 1.027 883 D CA -0.323 53.744 54.000 0.111 0.000 0.923 883 D CB 0.950 41.906 40.800 0.260 0.000 1.174 883 D HN 0.377 nan 8.370 nan 0.000 0.443 884 L N -0.168 121.094 121.223 0.065 0.000 0.584 884 L HA -0.119 4.221 4.340 -0.000 0.000 0.356 884 L C 0.665 177.618 176.870 0.138 0.000 0.992 884 L CA 0.407 55.278 54.840 0.052 0.000 1.223 884 L CB -1.216 40.600 42.059 -0.405 0.000 0.009 884 L HN 0.853 nan 8.230 nan 0.000 0.091 885 G N 0.444 109.260 108.800 0.026 0.000 2.860 885 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.553 885 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.553 885 G C 0.378 175.452 174.900 0.290 0.000 1.439 885 G CA 0.709 45.883 45.100 0.124 0.000 0.879 885 G HN 1.155 nan 8.290 nan 0.000 0.545 886 E N 0.012 120.318 120.200 0.176 0.000 2.118 886 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 886 E C 2.850 179.361 176.600 -0.149 0.000 0.992 886 E CA 1.967 58.215 56.400 -0.254 0.000 0.804 886 E CB -0.346 29.201 29.700 -0.255 0.000 0.741 886 E HN 1.091 nan 8.360 nan 0.000 0.458 887 A N 1.075 123.881 122.820 -0.022 0.000 1.978 887 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 887 A C 2.352 179.947 177.584 0.018 0.000 1.170 887 A CA 1.682 53.711 52.037 -0.012 0.000 0.636 887 A CB -0.658 18.346 19.000 0.008 0.000 0.810 887 A HN 0.419 nan 8.150 nan 0.000 0.448 888 A N -0.281 122.595 122.820 0.095 0.000 1.972 888 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 888 A C 2.074 179.721 177.584 0.103 0.000 1.169 888 A CA 1.442 53.547 52.037 0.114 0.000 0.635 888 A CB -0.534 18.576 19.000 0.184 0.000 0.810 888 A HN 0.500 nan 8.150 nan 0.000 0.446 889 L N -0.208 121.051 121.223 0.060 0.000 2.141 889 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 889 L C 1.953 178.846 176.870 0.039 0.000 1.094 889 L CA 0.852 55.717 54.840 0.043 0.000 0.763 889 L CB -0.548 41.457 42.059 -0.090 0.000 0.908 889 L HN 0.363 nan 8.230 nan 0.000 0.437 890 N N -0.182 118.505 118.700 -0.020 0.000 2.381 890 N HA -0.144 4.595 4.740 -0.000 0.000 0.182 890 N C 1.601 177.069 175.510 -0.071 0.000 1.025 890 N CA 0.813 53.839 53.050 -0.040 0.000 0.888 890 N CB -0.097 38.359 38.487 -0.051 0.000 0.965 890 N HN 0.341 nan 8.380 nan 0.000 0.438 891 E N -0.119 120.001 120.200 -0.134 0.000 2.268 891 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 891 E C 0.584 176.915 176.600 -0.448 0.000 0.995 891 E CA 0.827 57.027 56.400 -0.334 0.000 0.836 891 E CB -0.160 29.225 29.700 -0.526 0.000 0.763 891 E HN 0.543 nan 8.360 nan 0.000 0.491 892 Y N -0.577 119.707 120.300 -0.027 0.000 2.531 892 Y HA 0.316 4.866 4.550 -0.000 0.000 0.249 892 Y C 0.613 176.510 175.900 -0.006 0.000 1.168 892 Y CA -0.126 57.962 58.100 -0.020 0.000 1.226 892 Y CB 0.661 39.102 38.460 -0.032 0.000 1.177 892 Y HN -0.162 nan 8.280 nan 0.000 0.527 893 L N 1.015 122.290 121.223 0.086 0.000 2.323 893 L HA 0.636 4.976 4.340 -0.000 0.000 0.265 893 L C -0.267 176.619 176.870 0.028 0.000 1.012 893 L CA -1.172 53.707 54.840 0.066 0.000 0.820 893 L CB 2.288 44.376 42.059 0.049 0.000 1.334 893 L HN -0.027 nan 8.230 nan 0.000 0.427 894 R N 1.227 121.749 120.500 0.036 0.000 2.854 894 R HA 0.760 5.099 4.340 -0.000 0.000 0.271 894 R C -1.421 174.893 176.300 0.023 0.000 0.996 894 R CA -0.807 55.305 56.100 0.019 0.000 0.961 894 R CB 1.815 32.129 30.300 0.022 0.000 1.182 894 R HN 0.469 nan 8.270 nan 0.000 0.479 895 I N 1.759 122.336 120.570 0.012 0.000 2.362 895 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 895 I C -0.215 175.911 176.117 0.014 0.000 0.994 895 I CA -0.723 60.585 61.300 0.014 0.000 1.158 895 I CB 1.768 39.771 38.000 0.005 0.000 1.315 895 I HN 0.554 nan 8.210 nan 0.000 0.451 896 K N 5.415 125.827 120.400 0.021 0.000 2.213 896 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 896 K C -0.826 175.785 176.600 0.018 0.000 1.002 896 K CA -0.344 55.953 56.287 0.017 0.000 0.868 896 K CB 1.268 33.779 32.500 0.019 0.000 1.093 896 K HN 0.521 nan 8.250 nan 0.000 0.454 897 T N 3.115 117.675 114.554 0.010 0.000 2.767 897 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 897 T C -0.688 174.013 174.700 0.002 0.000 0.963 897 T CA -0.569 61.540 62.100 0.016 0.000 1.019 897 T CB 1.184 70.059 68.868 0.012 0.000 0.923 897 T HN 0.308 nan 8.240 nan 0.000 0.468 898 V N 3.927 123.852 119.914 0.019 0.000 2.444 898 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 898 V C 0.040 176.140 176.094 0.010 0.000 1.022 898 V CA -0.747 61.529 62.300 -0.041 0.000 0.850 898 V CB 1.849 33.647 31.823 -0.042 0.000 0.992 898 V HN 0.955 nan 8.190 nan 0.000 0.426 899 T N 5.736 120.246 114.554 -0.074 0.000 2.809 899 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 899 T C -0.696 173.996 174.700 -0.013 0.000 0.992 899 T CA -0.151 61.980 62.100 0.052 0.000 0.957 899 T CB 0.558 69.451 68.868 0.043 0.000 0.942 899 T HN 0.266 nan 8.240 nan 0.000 0.439 900 F N 1.771 121.768 119.950 0.079 0.000 2.425 900 F HA 0.557 5.084 4.527 -0.001 0.000 0.331 900 F C 0.802 176.692 175.800 0.149 0.000 1.085 900 F CA -1.253 56.817 58.000 0.117 0.000 1.028 900 F CB 1.201 40.291 39.000 0.150 0.000 1.177 900 F HN 0.444 nan 8.300 nan 0.000 0.487 901 E N 2.301 122.687 120.200 0.311 0.000 2.199 901 E HA 0.506 4.855 4.350 -0.000 0.000 0.269 901 E C -1.588 175.184 176.600 0.287 0.000 0.899 901 E CA -0.557 55.963 56.400 0.200 0.000 0.772 901 E CB 1.467 31.215 29.700 0.080 0.000 1.155 901 E HN 0.571 nan 8.360 nan 0.000 0.408 902 Y N 0.000 120.345 120.300 0.076 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 0.053 0.000 1.940 902 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 902 Y HN 0.000 nan 8.280 nan 0.000 0.758