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 1gxl_1_C DATA FIRST_RESID 475 DATA SEQUENCE KEKRLREIQF EKEMIERDMR EYRGFSRAVR AVFEEKERFP GLVDVVSNLI DATA SEQUENCE EVDEKYSLAV SVLLGGTAQN IVVRNVDTAK AIVEFLKQNE AGRVTILPLD DATA SEQUENCE LIDGSFNRIS GLENERGFVG YAVDLVKFPS DLEVLGGFLF GNSVVVETLD DATA SEQUENCE DAIRMKKKYR LNTRIATLDG ELISGRGAIT GGREERSSNV FERRIKLKHL DATA SEQUENCE EQEME 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 475 K HA 0.000 nan 4.320 nan 0.000 0.191 475 K C 0.000 176.600 176.600 -0.001 0.000 0.988 475 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 475 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 476 E N 1.446 121.646 120.200 -0.002 0.000 2.112 476 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 476 E C 0.563 177.162 176.600 -0.002 0.000 0.979 476 E CA 0.672 57.072 56.400 0.000 0.000 0.814 476 E CB 0.364 30.064 29.700 -0.000 0.000 0.762 476 E HN 0.053 nan 8.360 nan 0.000 0.460 477 K N 0.770 121.165 120.400 -0.007 0.000 3.006 477 K HA 0.042 4.361 4.320 -0.000 0.000 0.262 477 K C 0.608 177.197 176.600 -0.018 0.000 1.289 477 K CA 0.030 56.308 56.287 -0.015 0.000 1.245 477 K CB 0.092 32.581 32.500 -0.019 0.000 1.614 477 K HN 0.077 nan 8.250 nan 0.000 0.322 478 R N 0.698 121.193 120.500 -0.009 0.000 2.149 478 R HA 0.048 4.387 4.340 -0.000 0.000 0.071 478 R C 0.340 176.647 176.300 0.011 0.000 0.837 478 R CA -0.158 55.939 56.100 -0.005 0.000 2.893 478 R CB -0.152 30.146 30.300 -0.004 0.000 1.270 478 R HN 0.341 nan 8.270 nan 0.000 0.526 479 L N 1.910 123.140 121.223 0.011 0.000 2.713 479 L HA 0.198 4.538 4.340 -0.000 0.000 0.245 479 L C 1.321 178.209 176.870 0.030 0.000 1.169 479 L CA 0.604 55.456 54.840 0.020 0.000 0.962 479 L CB -0.005 42.062 42.059 0.014 0.000 1.161 479 L HN 0.221 nan 8.230 nan 0.000 0.427 480 R N -1.593 118.927 120.500 0.034 0.000 2.551 480 R HA 0.021 4.361 4.340 -0.000 0.000 0.202 480 R C 1.424 177.782 176.300 0.097 0.000 0.861 480 R CA -0.053 56.080 56.100 0.054 0.000 1.018 480 R CB 0.231 30.548 30.300 0.029 0.000 1.435 480 R HN 0.171 nan 8.270 nan 0.000 0.659 481 E N 1.148 121.383 120.200 0.059 0.000 2.515 481 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 481 E C 0.973 177.689 176.600 0.194 0.000 1.071 481 E CA 0.482 56.943 56.400 0.101 0.000 0.880 481 E CB 0.210 29.907 29.700 -0.006 0.000 0.828 481 E HN 0.129 nan 8.360 nan 0.000 0.540 482 I N 0.372 121.020 120.570 0.129 0.000 2.368 482 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 482 I C 2.342 178.524 176.117 0.109 0.000 1.076 482 I CA 0.872 62.234 61.300 0.103 0.000 1.397 482 I CB -0.387 37.651 38.000 0.064 0.000 1.141 482 I HN 0.043 nan 8.210 nan 0.000 0.430 483 Q N -0.090 119.770 119.800 0.101 0.000 2.297 483 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 483 Q C 1.889 177.955 176.000 0.109 0.000 0.981 483 Q CA 1.756 57.609 55.803 0.083 0.000 0.876 483 Q CB -0.372 28.411 28.738 0.074 0.000 0.921 483 Q HN 0.500 nan 8.270 nan 0.000 0.446 484 F N 0.090 120.044 119.950 0.008 0.000 2.148 484 F HA 0.102 4.629 4.527 0.000 0.000 0.285 484 F C 1.937 177.742 175.800 0.008 0.000 1.092 484 F CA 1.353 59.358 58.000 0.008 0.000 1.218 484 F CB -0.469 38.536 39.000 0.007 0.000 1.059 484 F HN 0.117 nan 8.300 nan 0.000 0.490 485 E N 0.702 121.035 120.200 0.222 0.000 2.339 485 E HA -0.300 4.049 4.350 -0.000 0.000 0.201 485 E C 2.109 178.647 176.600 -0.103 0.000 1.015 485 E CA 1.180 57.606 56.400 0.042 0.000 0.841 485 E CB -0.187 29.621 29.700 0.180 0.000 0.754 485 E HN 0.505 nan 8.360 nan 0.000 0.508 486 K N 0.485 120.835 120.400 -0.083 0.000 2.007 486 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 486 K C 1.871 178.385 176.600 -0.142 0.000 1.047 486 K CA 1.532 57.774 56.287 -0.076 0.000 0.937 486 K CB 0.034 32.514 32.500 -0.033 0.000 0.718 486 K HN 0.119 nan 8.250 nan 0.000 0.438 487 E N -0.021 120.052 120.200 -0.213 0.000 2.110 487 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 487 E C 1.430 177.862 176.600 -0.280 0.000 0.988 487 E CA 0.713 56.976 56.400 -0.227 0.000 0.804 487 E CB 0.048 29.605 29.700 -0.239 0.000 0.745 487 E HN 0.269 nan 8.360 nan 0.000 0.458 488 M N 0.443 119.778 119.600 -0.443 0.000 2.726 488 M HA 0.037 4.516 4.480 -0.000 0.000 0.211 488 M C 0.327 176.525 176.300 -0.169 0.000 1.190 488 M CA 0.573 55.666 55.300 -0.345 0.000 1.000 488 M CB 0.001 32.320 32.600 -0.468 0.000 1.790 488 M HN 0.072 nan 8.290 nan 0.000 0.467 489 I N -1.726 118.762 120.570 -0.136 0.000 3.260 489 I HA 0.008 4.178 4.170 -0.000 0.000 0.333 489 I C 0.697 176.769 176.117 -0.076 0.000 1.287 489 I CA 0.432 61.682 61.300 -0.083 0.000 0.870 489 I CB 0.128 38.093 38.000 -0.059 0.000 2.490 489 I HN 0.182 nan 8.210 nan 0.000 0.797 490 E N -0.071 120.077 120.200 -0.087 0.000 2.489 490 E HA 0.142 4.492 4.350 -0.000 0.000 0.208 490 E C 1.907 178.462 176.600 -0.074 0.000 0.814 490 E CA 0.123 56.477 56.400 -0.077 0.000 1.348 490 E CB 0.240 29.898 29.700 -0.069 0.000 1.334 490 E HN 0.344 nan 8.360 nan 0.000 0.672 491 R N 0.904 121.359 120.500 -0.075 0.000 2.285 491 R HA -0.075 4.264 4.340 -0.000 0.000 0.213 491 R C 0.613 176.889 176.300 -0.041 0.000 1.068 491 R CA 1.579 57.647 56.100 -0.055 0.000 1.004 491 R CB 0.011 30.273 30.300 -0.063 0.000 0.873 491 R HN 0.134 nan 8.270 nan 0.000 0.467 492 D N 0.756 121.125 120.400 -0.052 0.000 2.149 492 D HA -0.064 4.576 4.640 -0.000 0.000 0.206 492 D C 2.022 178.276 176.300 -0.076 0.000 0.967 492 D CA 1.042 55.020 54.000 -0.036 0.000 0.848 492 D CB -0.111 40.671 40.800 -0.031 0.000 0.998 492 D HN 0.257 nan 8.370 nan 0.000 0.474 493 M N 0.681 120.207 119.600 -0.123 0.000 2.073 493 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 493 M C 2.373 178.462 176.300 -0.350 0.000 1.070 493 M CA 1.542 56.693 55.300 -0.247 0.000 1.103 493 M CB -0.132 32.354 32.600 -0.191 0.000 1.321 493 M HN -0.125 nan 8.290 nan 0.000 0.405 494 R N 0.344 120.752 120.500 -0.152 0.000 2.120 494 R HA -0.145 4.194 4.340 -0.000 0.000 0.234 494 R C 1.054 177.418 176.300 0.105 0.000 1.123 494 R CA 1.391 57.469 56.100 -0.036 0.000 0.975 494 R CB -0.151 30.151 30.300 0.004 0.000 0.866 494 R HN 0.567 nan 8.270 nan 0.000 0.446 495 E N -0.558 119.686 120.200 0.072 0.000 2.499 495 E HA -0.005 4.345 4.350 -0.000 0.000 0.207 495 E C -1.013 175.712 176.600 0.208 0.000 1.034 495 E CA -0.608 55.888 56.400 0.160 0.000 1.098 495 E CB -0.056 29.699 29.700 0.091 0.000 1.148 495 E HN 0.094 nan 8.360 nan 0.000 0.447 496 Y N 0.710 120.907 120.300 -0.172 0.000 3.014 496 Y HA -0.267 4.283 4.550 -0.000 0.000 0.209 496 Y C 1.489 177.459 175.900 0.117 0.000 1.287 496 Y CA 0.698 58.665 58.100 -0.222 0.000 0.819 496 Y CB -1.338 36.739 38.460 -0.638 0.000 1.273 496 Y HN 0.342 nan 8.280 nan 0.000 0.370 497 R N 1.410 122.048 120.500 0.229 0.000 2.055 497 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 497 R C 2.370 178.790 176.300 0.200 0.000 1.143 497 R CA 1.624 57.833 56.100 0.181 0.000 0.945 497 R CB -0.661 29.691 30.300 0.086 0.000 0.841 497 R HN 0.702 nan 8.270 nan 0.000 0.429 498 G N -0.463 108.438 108.800 0.169 0.000 2.471 498 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.219 498 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.219 498 G C 0.044 174.922 174.900 -0.038 0.000 1.125 498 G CA 0.060 45.153 45.100 -0.011 0.000 0.775 498 G HN 0.117 nan 8.290 nan 0.000 0.548 499 F N 1.930 121.902 119.950 0.036 0.000 2.490 499 F HA 0.309 4.836 4.527 -0.000 0.000 0.336 499 F C 1.568 177.409 175.800 0.067 0.000 1.178 499 F CA -0.918 57.122 58.000 0.066 0.000 1.301 499 F CB 0.314 39.395 39.000 0.135 0.000 1.175 499 F HN 0.023 nan 8.300 nan 0.000 0.593 500 S N 1.901 117.738 115.700 0.228 0.000 2.572 500 S HA 0.039 4.508 4.470 -0.000 0.000 0.267 500 S C 1.497 176.185 174.600 0.147 0.000 1.361 500 S CA -0.667 57.618 58.200 0.142 0.000 1.009 500 S CB 0.577 63.840 63.200 0.105 0.000 0.888 500 S HN 0.726 nan 8.310 nan 0.000 0.553 501 R N 1.021 121.578 120.500 0.095 0.000 2.091 501 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 501 R C 2.356 178.702 176.300 0.076 0.000 1.136 501 R CA 1.839 57.986 56.100 0.079 0.000 0.959 501 R CB -1.510 28.818 30.300 0.047 0.000 0.856 501 R HN 0.871 nan 8.270 nan 0.000 0.437 502 A N 0.162 123.018 122.820 0.060 0.000 1.841 502 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 502 A C 2.401 180.030 177.584 0.075 0.000 1.195 502 A CA 1.643 53.703 52.037 0.038 0.000 0.611 502 A CB -0.802 18.204 19.000 0.011 0.000 0.835 502 A HN 0.181 nan 8.150 nan 0.000 0.443 503 V N 0.346 120.335 119.914 0.124 0.000 2.380 503 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 503 V C 2.678 178.890 176.094 0.197 0.000 1.063 503 V CA 2.334 64.742 62.300 0.179 0.000 1.055 503 V CB -0.921 31.083 31.823 0.301 0.000 0.657 503 V HN 0.485 nan 8.190 nan 0.000 0.455 504 R N -0.154 120.453 120.500 0.179 0.000 2.062 504 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 504 R C 2.543 178.927 176.300 0.140 0.000 1.136 504 R CA 1.450 57.645 56.100 0.158 0.000 0.948 504 R CB -0.733 29.662 30.300 0.159 0.000 0.845 504 R HN 0.524 nan 8.270 nan 0.000 0.430 505 A N 0.925 123.829 122.820 0.139 0.000 1.903 505 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 505 A C 2.376 180.121 177.584 0.268 0.000 1.191 505 A CA 1.943 54.099 52.037 0.198 0.000 0.638 505 A CB -0.828 18.270 19.000 0.163 0.000 0.823 505 A HN 0.155 nan 8.150 nan 0.000 0.451 506 V N -1.745 118.276 119.914 0.178 0.000 2.469 506 V HA -0.248 3.871 4.120 -0.000 0.000 0.251 506 V C 2.215 178.177 176.094 -0.219 0.000 1.064 506 V CA 2.065 64.367 62.300 0.005 0.000 1.066 506 V CB -0.884 30.761 31.823 -0.297 0.000 0.667 506 V HN 0.582 nan 8.190 nan 0.000 0.461 507 F N 0.661 120.518 119.950 -0.155 0.000 2.569 507 F HA -0.000 4.527 4.527 -0.000 0.000 0.295 507 F C 2.284 178.004 175.800 -0.135 0.000 1.115 507 F CA 0.955 58.786 58.000 -0.282 0.000 1.450 507 F CB -0.052 38.469 39.000 -0.799 0.000 1.107 507 F HN 0.319 nan 8.300 nan 0.000 0.563 508 E N -0.297 119.956 120.200 0.088 0.000 2.502 508 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 508 E C 0.620 177.227 176.600 0.011 0.000 1.062 508 E CA 0.546 56.986 56.400 0.066 0.000 0.867 508 E CB -0.118 29.631 29.700 0.080 0.000 0.888 508 E HN 0.321 nan 8.360 nan 0.000 0.510 509 E N 1.396 121.579 120.200 -0.027 0.000 2.693 509 E HA 0.008 4.357 4.350 -0.000 0.000 0.214 509 E C 0.811 177.291 176.600 -0.201 0.000 0.990 509 E CA -0.005 56.291 56.400 -0.172 0.000 1.047 509 E CB 0.656 30.152 29.700 -0.340 0.000 1.039 509 E HN 0.422 nan 8.360 nan 0.000 0.475 510 K N 1.563 121.926 120.400 -0.062 0.000 2.366 510 K HA -0.205 4.115 4.320 -0.000 0.000 0.202 510 K C 1.505 178.049 176.600 -0.095 0.000 1.045 510 K CA 1.520 57.797 56.287 -0.018 0.000 0.934 510 K CB 0.007 32.529 32.500 0.038 0.000 0.746 510 K HN 0.008 nan 8.250 nan 0.000 0.470 511 E N 2.192 122.280 120.200 -0.186 0.000 2.072 511 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 511 E C 1.741 178.132 176.600 -0.349 0.000 0.982 511 E CA 0.816 57.095 56.400 -0.202 0.000 0.803 511 E CB -0.390 29.208 29.700 -0.169 0.000 0.755 511 E HN 0.457 nan 8.360 nan 0.000 0.453 512 R N 0.179 120.289 120.500 -0.650 0.000 2.249 512 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 512 R C 0.403 176.114 176.300 -0.982 0.000 1.121 512 R CA 0.951 56.481 56.100 -0.951 0.000 0.997 512 R CB -0.371 29.021 30.300 -1.513 0.000 0.867 512 R HN 0.190 nan 8.270 nan 0.000 0.465 513 F N 0.943 120.780 119.950 -0.189 0.000 2.471 513 F HA 0.298 4.824 4.527 -0.000 0.000 0.318 513 F C -1.483 174.244 175.800 -0.120 0.000 1.308 513 F CA -2.446 55.457 58.000 -0.162 0.000 1.162 513 F CB 1.106 39.979 39.000 -0.211 0.000 1.383 513 F HN -0.184 nan 8.300 nan 0.000 0.552 514 P HA -0.189 nan 4.420 nan 0.000 0.218 514 P C 1.566 178.880 177.300 0.024 0.000 1.146 514 P CA 1.468 64.570 63.100 0.003 0.000 0.820 514 P CB 0.233 31.920 31.700 -0.021 0.000 0.778 515 G N -0.670 108.151 108.800 0.036 0.000 2.848 515 G HA2 0.015 3.975 3.960 -0.000 0.000 0.208 515 G HA3 0.015 3.975 3.960 -0.000 0.000 0.208 515 G C 0.525 175.432 174.900 0.012 0.000 1.152 515 G CA -0.218 44.894 45.100 0.020 0.000 0.789 515 G HN 0.216 nan 8.290 nan 0.000 0.531 516 L N 1.062 122.297 121.223 0.020 0.000 2.456 516 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 516 L C 0.938 177.832 176.870 0.039 0.000 1.189 516 L CA 0.316 55.148 54.840 -0.014 0.000 0.846 516 L CB 1.430 43.460 42.059 -0.049 0.000 1.111 516 L HN -0.047 nan 8.230 nan 0.000 0.475 517 V N 2.320 122.271 119.914 0.063 0.000 4.262 517 V HA 0.484 4.604 4.120 -0.000 0.000 0.188 517 V C -0.098 176.118 176.094 0.204 0.000 1.073 517 V CA -0.067 62.298 62.300 0.109 0.000 1.445 517 V CB 0.316 32.188 31.823 0.082 0.000 1.904 517 V HN 0.854 nan 8.190 nan 0.000 0.449 518 D N -1.392 119.142 120.400 0.223 0.000 2.665 518 D HA 0.358 4.998 4.640 -0.000 0.000 0.287 518 D C -1.279 175.190 176.300 0.283 0.000 1.266 518 D CA -0.078 54.102 54.000 0.300 0.000 0.830 518 D CB 2.400 43.309 40.800 0.181 0.000 1.356 518 D HN 0.256 nan 8.370 nan 0.000 0.437 519 V N 0.094 120.165 119.914 0.261 0.000 2.686 519 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 519 V C 1.871 178.078 176.094 0.189 0.000 1.055 519 V CA -0.616 61.828 62.300 0.240 0.000 1.050 519 V CB 0.842 32.812 31.823 0.246 0.000 0.984 519 V HN 0.484 nan 8.190 nan 0.000 0.482 520 V N 3.428 123.452 119.914 0.183 0.000 2.252 520 V HA -0.298 3.822 4.120 -0.000 0.000 0.255 520 V C 2.860 179.057 176.094 0.172 0.000 1.071 520 V CA 3.108 65.519 62.300 0.185 0.000 1.050 520 V CB -0.959 30.967 31.823 0.172 0.000 0.654 520 V HN 1.303 nan 8.190 nan 0.000 0.448 521 S N 0.034 115.791 115.700 0.095 0.000 2.528 521 S HA -0.175 4.295 4.470 -0.000 0.000 0.244 521 S C 1.363 175.972 174.600 0.015 0.000 0.982 521 S CA 1.647 59.804 58.200 -0.071 0.000 0.953 521 S CB -0.515 62.542 63.200 -0.239 0.000 0.754 521 S HN 0.693 nan 8.310 nan 0.000 0.529 522 N N 0.189 118.944 118.700 0.092 0.000 2.205 522 N HA 0.285 5.025 4.740 -0.000 0.000 0.201 522 N C 0.149 175.737 175.510 0.131 0.000 1.128 522 N CA 0.188 53.289 53.050 0.084 0.000 0.867 522 N CB 0.473 38.962 38.487 0.004 0.000 0.996 522 N HN 0.338 nan 8.380 nan 0.000 0.503 523 L N 0.165 121.498 121.223 0.184 0.000 2.766 523 L HA 0.409 4.749 4.340 -0.000 0.000 0.242 523 L C 0.164 177.160 176.870 0.210 0.000 1.136 523 L CA 0.173 55.138 54.840 0.208 0.000 0.933 523 L CB 0.359 42.569 42.059 0.252 0.000 1.241 523 L HN -0.043 nan 8.230 nan 0.000 0.522 524 I N -0.018 120.668 120.570 0.194 0.000 2.359 524 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 524 I C 0.112 176.198 176.117 -0.051 0.000 0.987 524 I CA -0.583 60.723 61.300 0.010 0.000 1.225 524 I CB 1.623 39.753 38.000 0.216 0.000 1.366 524 I HN -0.052 nan 8.210 nan 0.000 0.466 525 E N 6.121 126.181 120.200 -0.233 0.000 2.115 525 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 525 E C -1.441 174.995 176.600 -0.274 0.000 0.987 525 E CA -0.287 55.996 56.400 -0.193 0.000 0.797 525 E CB 1.397 31.000 29.700 -0.161 0.000 1.086 525 E HN 0.342 nan 8.360 nan 0.000 0.397 526 V N 4.250 123.980 119.914 -0.308 0.000 2.888 526 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 526 V C -1.112 174.825 176.094 -0.261 0.000 1.114 526 V CA -0.959 61.136 62.300 -0.341 0.000 0.940 526 V CB 2.216 33.735 31.823 -0.508 0.000 1.021 526 V HN 0.741 nan 8.190 nan 0.000 0.426 527 D N 3.381 123.710 120.400 -0.118 0.000 2.425 527 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 527 D C 1.105 177.373 176.300 -0.054 0.000 1.147 527 D CA 0.403 54.396 54.000 -0.011 0.000 0.879 527 D CB 1.551 42.463 40.800 0.186 0.000 1.179 527 D HN 0.785 nan 8.370 nan 0.000 0.456 528 E N 2.751 122.905 120.200 -0.077 0.000 2.284 528 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 528 E C 1.051 177.589 176.600 -0.104 0.000 1.008 528 E CA 1.285 57.630 56.400 -0.093 0.000 0.829 528 E CB 0.361 30.043 29.700 -0.030 0.000 0.744 528 E HN 0.459 nan 8.360 nan 0.000 0.491 529 K N -0.519 119.797 120.400 -0.141 0.000 1.974 529 K HA -0.124 4.196 4.320 -0.000 0.000 0.211 529 K C 1.986 178.390 176.600 -0.326 0.000 1.039 529 K CA 1.455 57.560 56.287 -0.302 0.000 0.947 529 K CB -0.584 31.572 32.500 -0.574 0.000 0.735 529 K HN 0.131 nan 8.250 nan 0.000 0.441 530 Y N 2.208 122.439 120.300 -0.115 0.000 2.556 530 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 530 Y C 2.643 178.460 175.900 -0.139 0.000 1.149 530 Y CA 0.704 58.729 58.100 -0.126 0.000 1.329 530 Y CB -0.628 37.739 38.460 -0.155 0.000 0.975 530 Y HN 0.174 nan 8.280 nan 0.000 0.561 531 S N 1.028 116.681 115.700 -0.077 0.000 2.435 531 S HA -0.336 4.133 4.470 -0.000 0.000 0.250 531 S C 2.107 176.742 174.600 0.058 0.000 1.065 531 S CA 2.114 60.230 58.200 -0.141 0.000 1.243 531 S CB -0.735 62.394 63.200 -0.119 0.000 1.158 531 S HN 0.615 nan 8.310 nan 0.000 0.430 532 L N 0.738 121.994 121.223 0.056 0.000 2.265 532 L HA 0.017 4.356 4.340 -0.000 0.000 0.215 532 L C 2.374 179.294 176.870 0.082 0.000 1.117 532 L CA 1.448 56.338 54.840 0.084 0.000 0.782 532 L CB -0.568 41.511 42.059 0.034 0.000 0.914 532 L HN 0.474 nan 8.230 nan 0.000 0.441 533 A N -0.802 122.056 122.820 0.063 0.000 1.897 533 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 533 A C 2.133 179.777 177.584 0.100 0.000 1.181 533 A CA 1.707 53.782 52.037 0.065 0.000 0.620 533 A CB -0.800 18.237 19.000 0.062 0.000 0.821 533 A HN 0.285 nan 8.150 nan 0.000 0.443 534 V N -0.452 119.540 119.914 0.130 0.000 2.548 534 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 534 V C 2.688 178.957 176.094 0.291 0.000 1.055 534 V CA 2.044 64.463 62.300 0.198 0.000 1.065 534 V CB -0.647 31.275 31.823 0.164 0.000 0.681 534 V HN 0.619 nan 8.190 nan 0.000 0.462 535 S N 0.242 116.125 115.700 0.306 0.000 2.419 535 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 535 S C 1.870 176.536 174.600 0.111 0.000 1.019 535 S CA 1.818 60.145 58.200 0.212 0.000 0.982 535 S CB -0.152 63.166 63.200 0.196 0.000 0.789 535 S HN 0.604 nan 8.310 nan 0.000 0.490 536 V N -1.353 118.625 119.914 0.106 0.000 3.471 536 V HA 0.349 4.469 4.120 -0.000 0.000 0.258 536 V C 1.819 177.963 176.094 0.082 0.000 1.192 536 V CA 0.588 62.929 62.300 0.068 0.000 1.116 536 V CB -0.489 31.361 31.823 0.046 0.000 0.792 536 V HN 0.416 nan 8.190 nan 0.000 0.459 537 L N -0.409 120.892 121.223 0.130 0.000 2.217 537 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 537 L C 2.328 179.289 176.870 0.152 0.000 1.107 537 L CA 1.339 56.276 54.840 0.161 0.000 0.783 537 L CB -0.172 42.042 42.059 0.259 0.000 0.919 537 L HN 0.342 nan 8.230 nan 0.000 0.442 538 L N -1.379 119.938 121.223 0.157 0.000 1.984 538 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 538 L C 1.482 178.377 176.870 0.041 0.000 1.111 538 L CA 0.939 55.835 54.840 0.093 0.000 0.770 538 L CB -0.887 41.241 42.059 0.115 0.000 0.900 538 L HN 0.362 nan 8.230 nan 0.000 0.441 539 G N -1.112 107.706 108.800 0.030 0.000 2.475 539 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.223 539 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.223 539 G C 0.671 175.571 174.900 -0.002 0.000 1.201 539 G CA -0.136 44.969 45.100 0.008 0.000 0.962 539 G HN 0.513 nan 8.290 nan 0.000 0.586 540 G N -0.561 108.239 108.800 0.001 0.000 2.479 540 G HA2 0.112 4.071 3.960 -0.000 0.000 0.220 540 G HA3 0.112 4.071 3.960 -0.000 0.000 0.220 540 G C 1.706 176.623 174.900 0.028 0.000 1.115 540 G CA 2.416 47.520 45.100 0.006 0.000 0.757 540 G HN 1.437 nan 8.290 nan 0.000 0.560 541 T N 1.391 115.965 114.554 0.033 0.000 3.025 541 T HA 0.087 4.437 4.350 -0.000 0.000 0.270 541 T C 2.657 177.400 174.700 0.071 0.000 1.126 541 T CA 0.958 63.093 62.100 0.058 0.000 1.105 541 T CB -0.138 68.756 68.868 0.044 0.000 0.884 541 T HN 0.391 nan 8.240 nan 0.000 0.522 542 A N 2.312 125.157 122.820 0.042 0.000 1.940 542 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 542 A C 2.025 179.672 177.584 0.105 0.000 1.176 542 A CA 1.310 53.366 52.037 0.031 0.000 0.631 542 A CB -0.458 18.502 19.000 -0.066 0.000 0.814 542 A HN 0.731 nan 8.150 nan 0.000 0.446 543 Q N -0.123 119.754 119.800 0.127 0.000 2.268 543 Q HA 0.293 4.633 4.340 -0.000 0.000 0.289 543 Q C -0.548 175.579 176.000 0.210 0.000 0.893 543 Q CA -0.395 55.567 55.803 0.264 0.000 1.057 543 Q CB -0.420 28.513 28.738 0.325 0.000 1.173 543 Q HN 0.610 nan 8.270 nan 0.000 0.449 544 N N 0.892 119.684 118.700 0.153 0.000 2.529 544 N HA 0.249 4.989 4.740 -0.000 0.000 0.278 544 N C -1.014 174.570 175.510 0.123 0.000 1.146 544 N CA -0.456 52.660 53.050 0.110 0.000 0.980 544 N CB 0.791 39.333 38.487 0.092 0.000 1.124 544 N HN 0.148 nan 8.380 nan 0.000 0.458 545 I N 2.415 123.032 120.570 0.077 0.000 2.315 545 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 545 I C -0.047 176.077 176.117 0.012 0.000 1.006 545 I CA -0.329 61.015 61.300 0.073 0.000 1.265 545 I CB 1.307 39.293 38.000 -0.024 0.000 1.387 545 I HN 0.163 nan 8.210 nan 0.000 0.475 546 V N 7.641 127.584 119.914 0.048 0.000 2.461 546 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 546 V C 0.105 176.191 176.094 -0.012 0.000 1.047 546 V CA -0.413 61.887 62.300 0.001 0.000 0.955 546 V CB 1.330 33.173 31.823 0.033 0.000 0.988 546 V HN 0.558 nan 8.190 nan 0.000 0.471 547 V N 3.854 123.737 119.914 -0.051 0.000 3.040 547 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 547 V C 0.859 176.928 176.094 -0.043 0.000 1.115 547 V CA -0.935 61.335 62.300 -0.049 0.000 0.998 547 V CB 2.185 33.960 31.823 -0.081 0.000 1.042 547 V HN 0.595 nan 8.190 nan 0.000 0.433 548 R N 1.878 122.362 120.500 -0.025 0.000 2.066 548 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 548 R C 0.406 176.689 176.300 -0.029 0.000 1.131 548 R CA 1.843 57.931 56.100 -0.020 0.000 0.955 548 R CB -0.703 29.593 30.300 -0.006 0.000 0.851 548 R HN 1.042 nan 8.270 nan 0.000 0.432 549 N N -3.026 115.656 118.700 -0.030 0.000 2.647 549 N HA 0.118 4.858 4.740 -0.000 0.000 0.266 549 N C 0.516 176.005 175.510 -0.035 0.000 1.373 549 N CA -0.594 52.438 53.050 -0.030 0.000 0.807 549 N CB 1.024 39.500 38.487 -0.018 0.000 1.513 549 N HN -0.331 nan 8.380 nan 0.000 0.505 550 V N 0.275 120.169 119.914 -0.033 0.000 2.469 550 V HA -0.238 3.881 4.120 -0.000 0.000 0.251 550 V C 0.932 177.012 176.094 -0.024 0.000 1.064 550 V CA 2.170 64.450 62.300 -0.033 0.000 1.066 550 V CB -1.036 30.771 31.823 -0.027 0.000 0.667 550 V HN 0.711 nan 8.190 nan 0.000 0.461 551 D N 0.002 120.394 120.400 -0.013 0.000 2.117 551 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 551 D C 2.244 178.550 176.300 0.009 0.000 0.987 551 D CA 1.787 55.787 54.000 -0.000 0.000 0.829 551 D CB -0.474 40.329 40.800 0.004 0.000 0.961 551 D HN 0.384 nan 8.370 nan 0.000 0.460 552 T N 0.267 114.823 114.554 0.004 0.000 2.759 552 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 552 T C 2.045 176.717 174.700 -0.047 0.000 1.042 552 T CA 1.328 63.436 62.100 0.013 0.000 1.140 552 T CB -0.435 68.429 68.868 -0.008 0.000 0.864 552 T HN 0.228 nan 8.240 nan 0.000 0.455 553 A N 1.969 124.751 122.820 -0.063 0.000 1.858 553 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 553 A C 2.295 179.840 177.584 -0.064 0.000 1.190 553 A CA 1.599 53.583 52.037 -0.088 0.000 0.617 553 A CB -0.489 18.468 19.000 -0.072 0.000 0.827 553 A HN 0.438 nan 8.150 nan 0.000 0.443 554 K N -0.373 120.011 120.400 -0.026 0.000 2.103 554 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 554 K C 2.313 178.930 176.600 0.028 0.000 1.048 554 K CA 1.104 57.389 56.287 -0.003 0.000 0.930 554 K CB -0.354 32.150 32.500 0.006 0.000 0.716 554 K HN 0.466 nan 8.250 nan 0.000 0.444 555 A N 1.639 124.493 122.820 0.056 0.000 1.865 555 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 555 A C 2.133 179.833 177.584 0.193 0.000 1.191 555 A CA 1.427 53.560 52.037 0.161 0.000 0.623 555 A CB -0.623 18.531 19.000 0.257 0.000 0.826 555 A HN 0.176 nan 8.150 nan 0.000 0.444 556 I N -0.326 120.207 120.570 -0.061 0.000 2.179 556 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 556 I C 2.346 178.443 176.117 -0.033 0.000 1.088 556 I CA 1.300 62.442 61.300 -0.264 0.000 1.357 556 I CB -0.465 37.217 38.000 -0.529 0.000 1.051 556 I HN 0.155 nan 8.210 nan 0.000 0.409 557 V N 0.652 120.538 119.914 -0.046 0.000 2.392 557 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 557 V C 2.480 178.579 176.094 0.007 0.000 1.059 557 V CA 2.110 64.393 62.300 -0.029 0.000 1.051 557 V CB -0.674 31.132 31.823 -0.029 0.000 0.658 557 V HN 0.408 nan 8.190 nan 0.000 0.455 558 E N -0.119 120.116 120.200 0.058 0.000 2.072 558 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 558 E C 1.872 178.546 176.600 0.123 0.000 0.982 558 E CA 1.117 57.563 56.400 0.078 0.000 0.803 558 E CB -0.420 29.336 29.700 0.094 0.000 0.755 558 E HN 0.508 nan 8.360 nan 0.000 0.453 559 F N 0.863 120.849 119.950 0.060 0.000 2.091 559 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 559 F C 1.733 177.557 175.800 0.040 0.000 1.103 559 F CA 1.566 59.623 58.000 0.094 0.000 1.228 559 F CB -0.563 38.588 39.000 0.252 0.000 0.984 559 F HN 0.053 nan 8.300 nan 0.000 0.477 560 L N 0.060 121.110 121.223 -0.288 0.000 2.056 560 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 560 L C 2.574 179.293 176.870 -0.250 0.000 1.078 560 L CA 1.686 56.284 54.840 -0.404 0.000 0.749 560 L CB -0.728 41.206 42.059 -0.208 0.000 0.901 560 L HN 0.090 nan 8.230 nan 0.000 0.433 561 K N -0.717 119.604 120.400 -0.132 0.000 2.209 561 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 561 K C 2.262 178.812 176.600 -0.083 0.000 1.048 561 K CA 0.979 57.216 56.287 -0.084 0.000 0.940 561 K CB 0.191 32.666 32.500 -0.041 0.000 0.729 561 K HN 0.245 nan 8.250 nan 0.000 0.451 562 Q N 0.322 120.066 119.800 -0.094 0.000 1.984 562 Q HA -0.065 4.275 4.340 -0.000 0.000 0.196 562 Q C 1.300 177.241 176.000 -0.098 0.000 0.975 562 Q CA 1.503 57.267 55.803 -0.066 0.000 0.827 562 Q CB -0.365 28.364 28.738 -0.015 0.000 0.894 562 Q HN 0.338 nan 8.270 nan 0.000 0.438 563 N N 1.399 119.989 118.700 -0.184 0.000 2.501 563 N HA -0.012 4.728 4.740 -0.000 0.000 0.195 563 N C -0.671 174.746 175.510 -0.154 0.000 1.213 563 N CA 0.081 53.028 53.050 -0.171 0.000 0.864 563 N CB 0.082 38.421 38.487 -0.246 0.000 0.999 563 N HN 0.204 nan 8.380 nan 0.000 0.454 564 E N -0.859 119.255 120.200 -0.142 0.000 2.294 564 E HA -0.297 4.053 4.350 -0.000 0.000 0.228 564 E C 0.252 176.785 176.600 -0.111 0.000 1.253 564 E CA 0.315 56.651 56.400 -0.106 0.000 0.716 564 E CB -1.131 28.529 29.700 -0.066 0.000 1.184 564 E HN 0.586 nan 8.360 nan 0.000 0.374 565 A N 0.290 123.009 122.820 -0.168 0.000 2.235 565 A HA 0.368 4.688 4.320 -0.000 0.000 0.208 565 A C 1.139 178.670 177.584 -0.089 0.000 1.172 565 A CA 1.241 53.194 52.037 -0.140 0.000 0.786 565 A CB 0.174 19.040 19.000 -0.224 0.000 0.804 565 A HN 0.845 nan 8.150 nan 0.000 0.479 566 G N -1.117 107.633 108.800 -0.083 0.000 2.462 566 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 566 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 566 G C -0.692 174.177 174.900 -0.053 0.000 1.295 566 G CA -0.725 44.345 45.100 -0.050 0.000 0.941 566 G HN 0.533 nan 8.290 nan 0.000 0.554 567 R N -1.041 119.441 120.500 -0.030 0.000 2.758 567 R HA 0.849 5.189 4.340 -0.000 0.000 0.265 567 R C 0.114 176.406 176.300 -0.013 0.000 1.016 567 R CA -0.365 55.718 56.100 -0.028 0.000 1.040 567 R CB 2.017 32.306 30.300 -0.019 0.000 1.152 567 R HN 1.559 nan 8.270 nan 0.000 0.503 568 V N -2.752 117.151 119.914 -0.017 0.000 3.232 568 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 568 V C -0.905 175.184 176.094 -0.008 0.000 1.311 568 V CA -0.786 61.513 62.300 -0.003 0.000 1.061 568 V CB 2.312 34.124 31.823 -0.017 0.000 1.085 568 V HN 0.712 nan 8.190 nan 0.000 0.447 569 T N 2.941 117.500 114.554 0.008 0.000 2.786 569 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 569 T C -0.388 174.305 174.700 -0.012 0.000 0.992 569 T CA -0.068 62.034 62.100 0.003 0.000 0.954 569 T CB 0.786 69.671 68.868 0.028 0.000 0.934 569 T HN 0.648 nan 8.240 nan 0.000 0.440 570 I N 3.670 124.213 120.570 -0.044 0.000 2.392 570 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 570 I C -0.355 175.703 176.117 -0.098 0.000 0.985 570 I CA -0.860 60.396 61.300 -0.075 0.000 1.221 570 I CB 1.470 39.410 38.000 -0.099 0.000 1.366 570 I HN 0.360 nan 8.210 nan 0.000 0.467 571 L N 8.086 129.232 121.223 -0.128 0.000 2.356 571 L HA 0.378 4.718 4.340 -0.000 0.000 0.264 571 L C -2.324 174.427 176.870 -0.199 0.000 1.029 571 L CA -1.740 52.963 54.840 -0.228 0.000 0.897 571 L CB 0.929 42.800 42.059 -0.312 0.000 1.256 571 L HN 0.286 nan 8.230 nan 0.000 0.444 572 P HA 0.100 nan 4.420 nan 0.000 0.276 572 P C 0.903 178.120 177.300 -0.139 0.000 1.243 572 P CA -0.267 62.757 63.100 -0.126 0.000 0.768 572 P CB 1.527 33.170 31.700 -0.096 0.000 0.856 573 L N 2.439 123.597 121.223 -0.108 0.000 2.187 573 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 573 L C 1.824 178.650 176.870 -0.074 0.000 1.100 573 L CA 1.568 56.350 54.840 -0.097 0.000 0.765 573 L CB -0.650 41.371 42.059 -0.062 0.000 0.904 573 L HN 0.460 nan 8.230 nan 0.000 0.437 574 D N -0.905 119.458 120.400 -0.060 0.000 2.325 574 D HA -0.057 4.582 4.640 -0.000 0.000 0.225 574 D C 1.517 177.792 176.300 -0.043 0.000 1.096 574 D CA 0.227 54.202 54.000 -0.042 0.000 0.844 574 D CB 0.792 41.573 40.800 -0.031 0.000 0.925 574 D HN 0.289 nan 8.370 nan 0.000 0.513 575 L N 0.165 121.349 121.223 -0.064 0.000 2.966 575 L HA 0.254 4.594 4.340 -0.000 0.000 0.262 575 L C -0.004 176.830 176.870 -0.061 0.000 1.068 575 L CA -0.064 54.743 54.840 -0.055 0.000 1.004 575 L CB 0.079 42.103 42.059 -0.059 0.000 1.629 575 L HN -0.041 nan 8.230 nan 0.000 0.542 576 I N 0.174 120.668 120.570 -0.126 0.000 2.692 576 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 576 I C 0.036 176.157 176.117 0.008 0.000 1.159 576 I CA -0.068 61.144 61.300 -0.147 0.000 1.423 576 I CB -0.134 37.546 38.000 -0.532 0.000 1.380 576 I HN 0.181 nan 8.210 nan 0.000 0.580 577 D N 3.622 124.110 120.400 0.148 0.000 2.277 577 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 577 D C 0.913 177.356 176.300 0.239 0.000 1.134 577 D CA -0.172 53.925 54.000 0.161 0.000 0.863 577 D CB 1.339 42.227 40.800 0.146 0.000 1.143 577 D HN 0.827 nan 8.370 nan 0.000 0.458 578 G N 2.082 110.989 108.800 0.178 0.000 3.192 578 G HA2 0.051 4.010 3.960 -0.000 0.000 0.239 578 G HA3 0.051 4.010 3.960 -0.000 0.000 0.239 578 G C 0.381 175.461 174.900 0.300 0.000 1.084 578 G CA -0.003 45.231 45.100 0.223 0.000 0.784 578 G HN 0.570 nan 8.290 nan 0.000 0.540 579 S N 0.626 116.443 115.700 0.195 0.000 2.568 579 S HA 0.567 5.037 4.470 -0.000 0.000 0.282 579 S C -0.348 174.394 174.600 0.237 0.000 1.338 579 S CA -0.287 57.985 58.200 0.120 0.000 1.045 579 S CB 0.425 63.642 63.200 0.028 0.000 0.873 579 S HN 0.851 nan 8.310 nan 0.000 0.516 580 F N -0.600 119.374 119.950 0.039 0.000 2.650 580 F HA 0.709 5.236 4.527 -0.000 0.000 0.310 580 F C -1.408 174.423 175.800 0.051 0.000 1.112 580 F CA -1.397 56.632 58.000 0.049 0.000 0.986 580 F CB 0.578 39.618 39.000 0.067 0.000 1.285 580 F HN 0.616 nan 8.300 nan 0.000 0.440 581 N N 1.006 119.789 118.700 0.138 0.000 2.272 581 N HA 0.697 5.437 4.740 -0.000 0.000 0.305 581 N C -1.434 174.188 175.510 0.186 0.000 1.103 581 N CA -1.013 52.070 53.050 0.055 0.000 0.791 581 N CB 1.836 40.336 38.487 0.023 0.000 1.356 581 N HN 0.743 nan 8.380 nan 0.000 0.486 582 R N 0.300 120.871 120.500 0.119 0.000 2.540 582 R HA 0.617 4.957 4.340 -0.000 0.000 0.287 582 R C -0.909 175.461 176.300 0.117 0.000 0.980 582 R CA -0.533 55.658 56.100 0.151 0.000 0.966 582 R CB 0.648 30.948 30.300 -0.001 0.000 1.106 582 R HN 0.678 nan 8.270 nan 0.000 0.480 583 I N 0.408 121.067 120.570 0.148 0.000 2.530 583 I HA 0.318 4.487 4.170 -0.000 0.000 0.297 583 I C 0.071 176.229 176.117 0.068 0.000 1.011 583 I CA -0.337 61.017 61.300 0.092 0.000 1.107 583 I CB 2.012 40.047 38.000 0.059 0.000 1.285 583 I HN 0.429 nan 8.210 nan 0.000 0.436 584 S N 3.324 119.061 115.700 0.062 0.000 2.548 584 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 584 S C 1.172 175.796 174.600 0.041 0.000 1.315 584 S CA 0.578 58.800 58.200 0.036 0.000 1.050 584 S CB 0.205 63.424 63.200 0.031 0.000 0.918 584 S HN 1.227 nan 8.310 nan 0.000 0.497 585 G N 4.024 112.821 108.800 -0.005 0.000 2.234 585 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 585 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 585 G C 0.804 175.658 174.900 -0.076 0.000 0.987 585 G CA 0.380 45.471 45.100 -0.014 0.000 0.625 585 G HN 0.675 nan 8.290 nan 0.000 0.532 586 L N 1.211 122.349 121.223 -0.140 0.000 2.043 586 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 586 L C 3.065 179.489 176.870 -0.743 0.000 1.075 586 L CA 2.503 57.139 54.840 -0.340 0.000 0.752 586 L CB -0.315 41.538 42.059 -0.344 0.000 0.891 586 L HN 0.656 nan 8.230 nan 0.000 0.432 587 E N -0.650 119.032 120.200 -0.863 0.000 2.333 587 E HA -0.205 4.144 4.350 -0.000 0.000 0.198 587 E C 0.680 177.008 176.600 -0.453 0.000 1.007 587 E CA 0.856 56.564 56.400 -1.153 0.000 0.845 587 E CB -0.559 28.857 29.700 -0.474 0.000 0.766 587 E HN 0.551 nan 8.360 nan 0.000 0.507 588 N N 1.085 119.634 118.700 -0.252 0.000 2.279 588 N HA 0.068 4.808 4.740 -0.000 0.000 0.226 588 N C -0.355 175.140 175.510 -0.024 0.000 1.126 588 N CA 0.023 53.025 53.050 -0.081 0.000 0.846 588 N CB 0.616 39.078 38.487 -0.041 0.000 1.050 588 N HN 0.196 nan 8.380 nan 0.000 0.502 589 E N 0.721 120.901 120.200 -0.034 0.000 2.248 589 E HA 0.230 4.579 4.350 -0.000 0.000 0.272 589 E C -0.081 176.583 176.600 0.107 0.000 1.008 589 E CA -0.686 55.751 56.400 0.062 0.000 0.856 589 E CB 0.769 30.519 29.700 0.084 0.000 1.120 589 E HN -0.143 nan 8.360 nan 0.000 0.397 590 R N 2.149 122.707 120.500 0.097 0.000 2.501 590 R HA 0.100 4.440 4.340 -0.000 0.000 0.319 590 R C 0.699 177.058 176.300 0.098 0.000 0.913 590 R CA 1.131 57.283 56.100 0.087 0.000 1.104 590 R CB -0.818 29.523 30.300 0.067 0.000 0.901 590 R HN 0.879 nan 8.270 nan 0.000 0.407 591 G N 3.015 111.872 108.800 0.095 0.000 2.148 591 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 591 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 591 G C 0.247 175.200 174.900 0.088 0.000 0.981 591 G CA 0.144 45.288 45.100 0.074 0.000 0.670 591 G HN 0.590 nan 8.290 nan 0.000 0.528 592 F N 0.061 120.000 119.950 -0.018 0.000 2.633 592 F HA 0.374 4.901 4.527 -0.000 0.000 0.338 592 F C 1.325 177.107 175.800 -0.030 0.000 1.206 592 F CA 1.473 59.449 58.000 -0.041 0.000 1.378 592 F CB 0.960 39.938 39.000 -0.037 0.000 1.116 592 F HN 0.108 nan 8.300 nan 0.000 0.615 593 V N 1.873 121.249 119.914 -0.897 0.000 3.686 593 V HA 0.392 4.511 4.120 -0.000 0.000 0.299 593 V C 0.141 175.872 176.094 -0.605 0.000 1.607 593 V CA 0.156 62.159 62.300 -0.495 0.000 1.172 593 V CB -0.271 31.370 31.823 -0.302 0.000 0.972 593 V HN 1.405 nan 8.190 nan 0.000 0.442 594 G N -0.141 107.879 108.800 -1.300 0.000 2.515 594 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 594 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 594 G C -1.120 173.533 174.900 -0.412 0.000 1.274 594 G CA -0.882 43.945 45.100 -0.456 0.000 0.874 594 G HN 0.040 nan 8.290 nan 0.000 0.631 595 Y N 0.680 120.940 120.300 -0.065 0.000 2.309 595 Y HA 0.497 5.047 4.550 -0.000 0.000 0.327 595 Y C 1.810 177.647 175.900 -0.106 0.000 1.172 595 Y CA 0.688 58.770 58.100 -0.029 0.000 1.280 595 Y CB 1.532 40.025 38.460 0.056 0.000 1.234 595 Y HN 0.954 nan 8.280 nan 0.000 0.512 596 A N 2.410 125.232 122.820 0.004 0.000 1.933 596 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 596 A C 2.245 179.702 177.584 -0.213 0.000 1.175 596 A CA 1.824 53.806 52.037 -0.092 0.000 0.628 596 A CB -0.998 18.019 19.000 0.028 0.000 0.814 596 A HN 0.740 nan 8.150 nan 0.000 0.444 597 V N 0.815 120.690 119.914 -0.065 0.000 2.469 597 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 597 V C 1.395 177.392 176.094 -0.163 0.000 1.064 597 V CA 2.692 64.926 62.300 -0.111 0.000 1.066 597 V CB -0.758 31.026 31.823 -0.064 0.000 0.667 597 V HN 0.564 nan 8.190 nan 0.000 0.461 598 D N -0.126 120.204 120.400 -0.117 0.000 2.392 598 D HA -0.025 4.614 4.640 -0.000 0.000 0.228 598 D C 1.093 177.225 176.300 -0.279 0.000 1.003 598 D CA 0.704 54.616 54.000 -0.146 0.000 0.917 598 D CB 0.126 40.883 40.800 -0.072 0.000 0.890 598 D HN 0.434 nan 8.370 nan 0.000 0.532 599 L N -0.446 120.555 121.223 -0.370 0.000 2.857 599 L HA 0.203 4.543 4.340 -0.000 0.000 0.249 599 L C -0.030 176.551 176.870 -0.481 0.000 1.172 599 L CA -0.050 54.484 54.840 -0.511 0.000 0.980 599 L CB 0.903 42.673 42.059 -0.481 0.000 1.299 599 L HN -0.292 nan 8.230 nan 0.000 0.535 600 V N -1.320 118.338 119.914 -0.427 0.000 3.114 600 V HA 0.603 4.723 4.120 -0.000 0.000 0.308 600 V C -0.516 175.365 176.094 -0.354 0.000 1.168 600 V CA -0.983 61.051 62.300 -0.442 0.000 1.015 600 V CB 3.075 34.559 31.823 -0.566 0.000 1.050 600 V HN -0.137 nan 8.190 nan 0.000 0.433 601 K N 1.569 121.698 120.400 -0.451 0.000 2.422 601 K HA 0.711 5.030 4.320 -0.000 0.000 0.251 601 K C -1.724 174.591 176.600 -0.474 0.000 0.933 601 K CA -0.287 55.821 56.287 -0.299 0.000 0.798 601 K CB 2.392 34.782 32.500 -0.184 0.000 1.238 601 K HN 0.521 nan 8.250 nan 0.000 0.428 602 F N 1.922 121.889 119.950 0.027 0.000 2.565 602 F HA 0.308 4.835 4.527 -0.000 0.000 0.313 602 F C -1.442 174.383 175.800 0.042 0.000 1.091 602 F CA -1.782 56.250 58.000 0.053 0.000 0.915 602 F CB 1.947 40.991 39.000 0.074 0.000 1.208 602 F HN 0.299 nan 8.300 nan 0.000 0.453 603 P HA -0.017 nan 4.420 nan 0.000 0.262 603 P C 0.749 178.126 177.300 0.128 0.000 1.647 603 P CA 0.950 64.140 63.100 0.149 0.000 0.865 603 P CB -0.155 31.621 31.700 0.126 0.000 1.834 604 S N 1.039 116.820 115.700 0.135 0.000 2.061 604 S HA -0.356 4.114 4.470 -0.000 0.000 0.242 604 S C 1.391 176.034 174.600 0.071 0.000 1.092 604 S CA 2.030 60.287 58.200 0.095 0.000 1.865 604 S CB -2.488 60.754 63.200 0.070 0.000 2.426 604 S HN 0.487 nan 8.310 nan 0.000 0.564 605 D N 2.391 122.829 120.400 0.064 0.000 2.392 605 D HA 0.011 4.651 4.640 -0.000 0.000 0.228 605 D C 1.304 177.626 176.300 0.036 0.000 1.003 605 D CA 1.051 55.078 54.000 0.045 0.000 0.917 605 D CB -0.383 40.443 40.800 0.043 0.000 0.890 605 D HN 0.719 nan 8.370 nan 0.000 0.532 606 L N -0.257 120.994 121.223 0.048 0.000 3.184 606 L HA 0.180 4.520 4.340 -0.000 0.000 0.283 606 L C 1.956 178.760 176.870 -0.111 0.000 1.218 606 L CA -0.261 54.577 54.840 -0.004 0.000 1.028 606 L CB 0.378 42.486 42.059 0.083 0.000 1.400 606 L HN -0.090 nan 8.230 nan 0.000 0.591 607 E N 1.029 121.212 120.200 -0.029 0.000 2.114 607 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 607 E C 2.034 178.578 176.600 -0.093 0.000 1.008 607 E CA 2.317 58.696 56.400 -0.034 0.000 0.810 607 E CB 0.202 29.929 29.700 0.045 0.000 0.739 607 E HN 0.440 nan 8.360 nan 0.000 0.456 608 V N -0.261 119.618 119.914 -0.059 0.000 2.295 608 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 608 V C 2.438 178.477 176.094 -0.092 0.000 1.049 608 V CA 1.649 63.933 62.300 -0.026 0.000 1.024 608 V CB -1.047 30.769 31.823 -0.012 0.000 0.648 608 V HN 0.255 nan 8.190 nan 0.000 0.447 609 L N 2.495 123.596 121.223 -0.203 0.000 2.151 609 L HA -0.091 4.248 4.340 -0.000 0.000 0.215 609 L C 2.340 178.965 176.870 -0.407 0.000 1.084 609 L CA 2.373 57.056 54.840 -0.261 0.000 0.764 609 L CB -1.383 40.489 42.059 -0.312 0.000 0.891 609 L HN 0.405 nan 8.230 nan 0.000 0.435 610 G N -1.564 106.796 108.800 -0.734 0.000 2.414 610 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 610 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 610 G C 1.502 176.331 174.900 -0.117 0.000 1.188 610 G CA 0.457 45.204 45.100 -0.589 0.000 0.783 610 G HN 0.572 nan 8.290 nan 0.000 0.537 611 G N 0.078 108.818 108.800 -0.101 0.000 2.471 611 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 611 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 611 G C 1.541 176.459 174.900 0.030 0.000 1.125 611 G CA 0.814 45.874 45.100 -0.067 0.000 0.775 611 G HN 0.378 nan 8.290 nan 0.000 0.548 612 F N 0.940 120.829 119.950 -0.101 0.000 2.128 612 F HA 0.154 4.681 4.527 -0.000 0.000 0.295 612 F C 2.321 178.015 175.800 -0.177 0.000 1.100 612 F CA 1.053 58.993 58.000 -0.099 0.000 1.260 612 F CB -0.122 38.812 39.000 -0.110 0.000 1.009 612 F HN 0.028 nan 8.300 nan 0.000 0.476 613 L N -1.344 119.707 121.223 -0.288 0.000 2.109 613 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 613 L C 0.469 176.779 176.870 -0.934 0.000 1.086 613 L CA 0.772 55.188 54.840 -0.708 0.000 0.760 613 L CB -0.397 41.142 42.059 -0.867 0.000 0.910 613 L HN 0.133 nan 8.230 nan 0.000 0.437 614 F N -2.619 117.300 119.950 -0.052 0.000 3.305 614 F HA 0.567 5.094 4.527 -0.000 0.000 0.292 614 F C 1.590 177.313 175.800 -0.128 0.000 1.516 614 F CA -0.120 57.846 58.000 -0.057 0.000 1.010 614 F CB -0.502 38.498 39.000 0.001 0.000 1.738 614 F HN -0.168 nan 8.300 nan 0.000 0.402 615 G N 0.335 109.191 108.800 0.093 0.000 2.451 615 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.253 615 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.253 615 G C 0.650 175.623 174.900 0.121 0.000 1.033 615 G CA 1.111 46.095 45.100 -0.194 0.000 0.633 615 G HN 0.661 nan 8.290 nan 0.000 0.537 616 N N -0.036 118.741 118.700 0.128 0.000 2.184 616 N HA 0.288 5.028 4.740 -0.000 0.000 0.206 616 N C 0.142 175.707 175.510 0.092 0.000 1.151 616 N CA 0.393 53.535 53.050 0.155 0.000 0.878 616 N CB 0.344 38.893 38.487 0.103 0.000 1.014 616 N HN 0.385 nan 8.380 nan 0.000 0.512 617 S N 0.234 115.990 115.700 0.094 0.000 2.608 617 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 617 S C -0.398 174.195 174.600 -0.012 0.000 1.146 617 S CA -0.577 57.653 58.200 0.050 0.000 1.043 617 S CB 2.723 65.987 63.200 0.108 0.000 1.037 617 S HN -0.133 nan 8.310 nan 0.000 0.520 618 V N 1.874 121.731 119.914 -0.095 0.000 2.925 618 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 618 V C -0.756 175.205 176.094 -0.222 0.000 1.104 618 V CA -0.731 61.424 62.300 -0.242 0.000 0.954 618 V CB 2.227 33.885 31.823 -0.276 0.000 1.022 618 V HN 0.695 nan 8.190 nan 0.000 0.427 619 V N 4.402 124.119 119.914 -0.329 0.000 2.483 619 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 619 V C 0.018 175.911 176.094 -0.335 0.000 1.035 619 V CA -0.256 61.887 62.300 -0.261 0.000 0.896 619 V CB 1.740 33.432 31.823 -0.218 0.000 0.986 619 V HN 0.799 nan 8.190 nan 0.000 0.447 620 V N 1.899 121.696 119.914 -0.195 0.000 3.145 620 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 620 V C 0.653 176.692 176.094 -0.091 0.000 1.238 620 V CA -0.469 61.741 62.300 -0.149 0.000 1.066 620 V CB 1.774 33.553 31.823 -0.073 0.000 1.144 620 V HN 0.685 nan 8.190 nan 0.000 0.465 621 E N 0.581 120.750 120.200 -0.051 0.000 2.024 621 E HA 0.110 4.460 4.350 -0.000 0.000 0.190 621 E C 0.698 177.285 176.600 -0.022 0.000 0.974 621 E CA 1.457 57.837 56.400 -0.032 0.000 0.810 621 E CB 0.034 29.727 29.700 -0.013 0.000 0.775 621 E HN 0.952 nan 8.360 nan 0.000 0.453 622 T N -1.639 112.908 114.554 -0.011 0.000 2.924 622 T HA 0.224 4.574 4.350 -0.000 0.000 0.291 622 T C 0.712 175.410 174.700 -0.003 0.000 1.045 622 T CA -0.830 61.266 62.100 -0.006 0.000 1.015 622 T CB 1.824 70.692 68.868 0.000 0.000 1.103 622 T HN 0.020 nan 8.240 nan 0.000 0.496 623 L N 1.127 122.349 121.223 -0.002 0.000 2.187 623 L HA 0.051 4.391 4.340 -0.000 0.000 0.213 623 L C 1.437 178.311 176.870 0.007 0.000 1.100 623 L CA 2.026 56.867 54.840 0.001 0.000 0.765 623 L CB -1.248 40.812 42.059 0.001 0.000 0.904 623 L HN 0.806 nan 8.230 nan 0.000 0.437 624 D N -0.620 119.786 120.400 0.009 0.000 2.123 624 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 624 D C 1.702 178.015 176.300 0.022 0.000 0.976 624 D CA 1.282 55.291 54.000 0.015 0.000 0.831 624 D CB -0.154 40.654 40.800 0.014 0.000 0.974 624 D HN 0.358 nan 8.370 nan 0.000 0.469 625 D N 0.667 121.080 120.400 0.021 0.000 2.104 625 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 625 D C 2.103 178.423 176.300 0.034 0.000 0.994 625 D CA 1.361 55.380 54.000 0.031 0.000 0.830 625 D CB -0.493 40.322 40.800 0.026 0.000 0.959 625 D HN 0.183 nan 8.370 nan 0.000 0.452 626 A N 0.968 123.799 122.820 0.019 0.000 1.851 626 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 626 A C 2.432 180.033 177.584 0.029 0.000 1.195 626 A CA 1.404 53.451 52.037 0.016 0.000 0.622 626 A CB -0.945 18.057 19.000 0.003 0.000 0.831 626 A HN 0.218 nan 8.150 nan 0.000 0.444 627 I N -0.953 119.632 120.570 0.025 0.000 2.163 627 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 627 I C 2.720 178.862 176.117 0.041 0.000 1.085 627 I CA 1.869 63.187 61.300 0.029 0.000 1.347 627 I CB -0.409 37.604 38.000 0.021 0.000 1.044 627 I HN 0.392 nan 8.210 nan 0.000 0.408 628 R N 1.074 121.600 120.500 0.045 0.000 2.082 628 R HA -0.251 4.089 4.340 -0.000 0.000 0.234 628 R C 2.462 178.815 176.300 0.088 0.000 1.136 628 R CA 2.248 58.382 56.100 0.056 0.000 0.935 628 R CB -0.379 29.953 30.300 0.054 0.000 0.842 628 R HN 0.262 nan 8.270 nan 0.000 0.430 629 M N 0.862 120.526 119.600 0.108 0.000 2.073 629 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 629 M C 2.201 178.612 176.300 0.185 0.000 1.070 629 M CA 2.282 57.686 55.300 0.174 0.000 1.103 629 M CB -0.189 32.475 32.600 0.107 0.000 1.321 629 M HN 0.009 nan 8.290 nan 0.000 0.405 630 K N 0.184 120.647 120.400 0.105 0.000 2.211 630 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 630 K C 1.654 178.310 176.600 0.093 0.000 1.047 630 K CA 1.662 58.003 56.287 0.090 0.000 0.935 630 K CB -0.032 32.499 32.500 0.051 0.000 0.728 630 K HN 0.408 nan 8.250 nan 0.000 0.452 631 K N -0.195 120.253 120.400 0.080 0.000 2.137 631 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 631 K C 1.979 178.606 176.600 0.045 0.000 1.052 631 K CA 0.846 57.165 56.287 0.053 0.000 0.961 631 K CB 0.018 32.539 32.500 0.035 0.000 0.741 631 K HN 0.089 nan 8.250 nan 0.000 0.452 632 K N 0.304 120.741 120.400 0.062 0.000 1.984 632 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 632 K C 1.693 178.224 176.600 -0.114 0.000 1.046 632 K CA 1.588 57.849 56.287 -0.043 0.000 0.934 632 K CB -0.084 32.378 32.500 -0.062 0.000 0.717 632 K HN 0.067 nan 8.250 nan 0.000 0.438 633 Y N 0.159 120.469 120.300 0.016 0.000 2.519 633 Y HA 0.097 4.647 4.550 -0.000 0.000 0.287 633 Y C 0.554 176.464 175.900 0.017 0.000 1.128 633 Y CA 0.276 58.387 58.100 0.018 0.000 1.282 633 Y CB -0.009 38.466 38.460 0.024 0.000 1.027 633 Y HN 0.100 nan 8.280 nan 0.000 0.551 634 R N 1.259 121.852 120.500 0.155 0.000 2.916 634 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 634 R C -0.986 175.367 176.300 0.089 0.000 0.833 634 R CA 0.231 56.386 56.100 0.092 0.000 0.566 634 R CB -1.904 28.426 30.300 0.050 0.000 1.058 634 R HN 0.442 nan 8.270 nan 0.000 0.498 635 L N -0.512 120.775 121.223 0.107 0.000 2.849 635 L HA 0.362 4.702 4.340 -0.000 0.000 0.230 635 L C 1.207 178.111 176.870 0.057 0.000 1.589 635 L CA -0.198 54.693 54.840 0.084 0.000 1.664 635 L CB 0.476 42.596 42.059 0.102 0.000 2.392 635 L HN 0.502 nan 8.230 nan 0.000 0.586 636 N N -1.045 117.683 118.700 0.047 0.000 2.535 636 N HA 0.089 4.829 4.740 -0.000 0.000 0.294 636 N C -0.616 174.909 175.510 0.025 0.000 1.408 636 N CA -0.418 52.650 53.050 0.031 0.000 0.927 636 N CB 0.371 38.873 38.487 0.025 0.000 1.276 636 N HN 0.545 nan 8.380 nan 0.000 0.505 637 T N -1.227 113.343 114.554 0.026 0.000 2.845 637 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 637 T C 0.282 174.982 174.700 0.000 0.000 0.980 637 T CA -0.922 61.188 62.100 0.016 0.000 1.071 637 T CB 1.523 70.393 68.868 0.003 0.000 0.941 637 T HN 0.121 nan 8.240 nan 0.000 0.487 638 R N 2.451 122.948 120.500 -0.006 0.000 2.441 638 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 638 R C -0.313 175.976 176.300 -0.018 0.000 1.070 638 R CA -0.454 55.638 56.100 -0.013 0.000 1.047 638 R CB 0.697 30.986 30.300 -0.019 0.000 1.016 638 R HN 0.698 nan 8.270 nan 0.000 0.477 639 I N 1.072 121.631 120.570 -0.019 0.000 2.534 639 I HA 0.379 4.548 4.170 -0.000 0.000 0.288 639 I C -0.534 175.567 176.117 -0.026 0.000 1.077 639 I CA -0.845 60.435 61.300 -0.033 0.000 1.051 639 I CB 2.196 40.179 38.000 -0.028 0.000 1.234 639 I HN 0.571 nan 8.210 nan 0.000 0.425 640 A N 3.833 126.630 122.820 -0.038 0.000 2.342 640 A HA 0.808 5.127 4.320 -0.000 0.000 0.323 640 A C -0.003 177.555 177.584 -0.044 0.000 1.125 640 A CA -0.534 51.487 52.037 -0.027 0.000 0.785 640 A CB 1.332 20.326 19.000 -0.010 0.000 1.221 640 A HN 0.737 nan 8.150 nan 0.000 0.463 641 T N -0.091 114.445 114.554 -0.029 0.000 2.862 641 T HA 0.485 4.834 4.350 -0.000 0.000 0.276 641 T C 0.972 175.653 174.700 -0.031 0.000 0.974 641 T CA -0.531 61.549 62.100 -0.033 0.000 0.966 641 T CB 0.414 69.271 68.868 -0.020 0.000 1.072 641 T HN 0.367 nan 8.240 nan 0.000 0.538 642 L N -0.109 121.095 121.223 -0.032 0.000 2.313 642 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 642 L C 1.855 178.714 176.870 -0.018 0.000 1.119 642 L CA 0.914 55.737 54.840 -0.028 0.000 0.809 642 L CB -0.429 41.612 42.059 -0.030 0.000 0.933 642 L HN 0.697 nan 8.230 nan 0.000 0.449 643 D N -0.364 120.027 120.400 -0.015 0.000 2.347 643 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 643 D C 1.542 177.838 176.300 -0.007 0.000 0.985 643 D CA 1.144 55.137 54.000 -0.011 0.000 0.879 643 D CB 0.456 41.250 40.800 -0.009 0.000 0.919 643 D HN 0.318 nan 8.370 nan 0.000 0.526 644 G N 0.041 108.837 108.800 -0.006 0.000 2.192 644 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 644 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 644 G C 0.099 174.999 174.900 0.001 0.000 0.999 644 G CA -0.469 44.631 45.100 0.000 0.000 0.659 644 G HN 0.216 nan 8.290 nan 0.000 0.503 645 E N -0.436 119.762 120.200 -0.003 0.000 2.392 645 E HA 0.728 5.078 4.350 -0.000 0.000 0.256 645 E C -0.058 176.541 176.600 -0.002 0.000 1.145 645 E CA 0.023 56.422 56.400 -0.002 0.000 0.929 645 E CB 0.964 30.662 29.700 -0.003 0.000 0.998 645 E HN 0.220 nan 8.360 nan 0.000 0.442 646 L N 1.441 122.664 121.223 -0.001 0.000 2.455 646 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 646 L C -1.417 175.452 176.870 -0.002 0.000 0.968 646 L CA -0.355 54.484 54.840 -0.001 0.000 0.827 646 L CB 1.699 43.760 42.059 0.002 0.000 1.317 646 L HN 0.399 nan 8.230 nan 0.000 0.407 647 I N 1.435 122.003 120.570 -0.003 0.000 2.410 647 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 647 I C 0.371 176.486 176.117 -0.003 0.000 1.009 647 I CA -0.291 61.009 61.300 -0.001 0.000 1.111 647 I CB 1.838 39.840 38.000 0.003 0.000 1.262 647 I HN 0.614 nan 8.210 nan 0.000 0.443 648 S N 3.597 119.295 115.700 -0.004 0.000 2.589 648 S HA 0.268 4.738 4.470 -0.000 0.000 0.265 648 S C 1.527 176.124 174.600 -0.004 0.000 1.342 648 S CA 0.001 58.195 58.200 -0.009 0.000 1.005 648 S CB 0.899 64.093 63.200 -0.010 0.000 0.909 648 S HN 0.854 nan 8.310 nan 0.000 0.555 649 G N 0.643 109.437 108.800 -0.009 0.000 2.469 649 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 649 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 649 G C 1.466 176.372 174.900 0.009 0.000 1.136 649 G CA 0.450 45.550 45.100 0.001 0.000 0.759 649 G HN 0.765 nan 8.290 nan 0.000 0.562 650 R N -0.389 120.114 120.500 0.006 0.000 2.310 650 R HA 0.271 4.611 4.340 -0.000 0.000 0.202 650 R C 1.656 177.963 176.300 0.011 0.000 0.933 650 R CA 0.540 56.646 56.100 0.010 0.000 1.054 650 R CB 0.250 30.554 30.300 0.008 0.000 0.985 650 R HN 0.434 nan 8.270 nan 0.000 0.489 651 G N -0.577 108.229 108.800 0.010 0.000 2.192 651 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 651 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 651 G C 0.056 174.961 174.900 0.008 0.000 0.999 651 G CA -0.226 44.881 45.100 0.011 0.000 0.659 651 G HN 0.403 nan 8.290 nan 0.000 0.503 652 A N 0.482 123.305 122.820 0.004 0.000 2.450 652 A HA 0.685 5.005 4.320 -0.000 0.000 0.255 652 A C 0.365 177.950 177.584 0.002 0.000 1.096 652 A CA 0.178 52.216 52.037 0.003 0.000 0.778 652 A CB 0.171 19.171 19.000 0.001 0.000 1.031 652 A HN 0.723 nan 8.150 nan 0.000 0.494 653 I N 2.543 123.115 120.570 0.003 0.000 2.339 653 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 653 I C -0.076 176.042 176.117 0.001 0.000 0.994 653 I CA -0.039 61.263 61.300 0.002 0.000 1.191 653 I CB 1.741 39.743 38.000 0.003 0.000 1.343 653 I HN 0.548 nan 8.210 nan 0.000 0.458 654 T N 4.614 119.168 114.554 0.001 0.000 2.797 654 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 654 T C 0.179 174.879 174.700 0.000 0.000 0.991 654 T CA -0.640 61.461 62.100 0.000 0.000 0.979 654 T CB 1.891 70.759 68.868 0.000 0.000 0.943 654 T HN 0.897 nan 8.240 nan 0.000 0.444 655 G N 0.251 109.051 108.800 0.000 0.000 2.554 655 G HA2 0.759 4.719 3.960 -0.000 0.000 0.306 655 G HA3 0.759 4.719 3.960 -0.000 0.000 0.306 655 G C -0.332 174.567 174.900 -0.001 0.000 1.320 655 G CA 0.105 45.205 45.100 -0.000 0.000 0.800 655 G HN 1.153 nan 8.290 nan 0.000 0.481 656 G N -1.203 107.596 108.800 -0.001 0.000 2.592 656 G HA2 0.439 4.399 3.960 -0.000 0.000 0.684 656 G HA3 0.439 4.399 3.960 -0.000 0.000 0.684 656 G C -0.790 174.108 174.900 -0.003 0.000 1.291 656 G CA 0.196 45.295 45.100 -0.002 0.000 0.891 656 G HN 1.345 nan 8.290 nan 0.000 0.544 657 R N 0.345 120.843 120.500 -0.003 0.000 2.533 657 R HA 0.516 4.856 4.340 -0.000 0.000 0.288 657 R C 0.316 176.612 176.300 -0.005 0.000 1.039 657 R CA -0.467 55.630 56.100 -0.004 0.000 0.909 657 R CB 1.005 31.302 30.300 -0.004 0.000 1.195 657 R HN 0.821 nan 8.270 nan 0.000 0.438 658 E N 3.511 123.707 120.200 -0.007 0.000 2.366 658 E HA 0.016 4.366 4.350 -0.000 0.000 0.266 658 E C 0.018 176.613 176.600 -0.009 0.000 1.051 658 E CA -0.246 56.148 56.400 -0.009 0.000 0.884 658 E CB 1.344 31.037 29.700 -0.012 0.000 1.006 658 E HN 0.757 nan 8.360 nan 0.000 0.417 659 E N 3.739 123.934 120.200 -0.009 0.000 2.021 659 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 659 E C 0.567 177.162 176.600 -0.009 0.000 1.015 659 E CA 1.445 57.840 56.400 -0.008 0.000 0.824 659 E CB -0.068 29.628 29.700 -0.007 0.000 0.762 659 E HN 0.496 nan 8.360 nan 0.000 0.454 660 R N 0.828 121.321 120.500 -0.012 0.000 2.291 660 R HA 0.102 4.442 4.340 -0.000 0.000 0.333 660 R C 1.078 177.368 176.300 -0.015 0.000 1.082 660 R CA 0.555 56.647 56.100 -0.014 0.000 0.948 660 R CB 0.267 30.557 30.300 -0.017 0.000 1.009 660 R HN 0.356 nan 8.270 nan 0.000 0.460 661 S N 2.886 118.579 115.700 -0.012 0.000 2.398 661 S HA -0.175 4.295 4.470 -0.000 0.000 0.220 661 S C 0.029 174.620 174.600 -0.016 0.000 1.038 661 S CA 1.703 59.896 58.200 -0.011 0.000 1.080 661 S CB -0.126 63.070 63.200 -0.007 0.000 1.039 661 S HN 0.792 nan 8.310 nan 0.000 0.419 662 S N 2.226 117.916 115.700 -0.017 0.000 4.130 662 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 662 S C -0.456 174.122 174.600 -0.037 0.000 0.681 662 S CA 0.567 58.751 58.200 -0.027 0.000 1.328 662 S CB -1.617 61.562 63.200 -0.035 0.000 1.885 662 S HN 0.718 nan 8.310 nan 0.000 0.366 663 N N 0.796 119.482 118.700 -0.023 0.000 2.249 663 N HA 0.437 5.176 4.740 -0.000 0.000 0.296 663 N C -0.214 175.284 175.510 -0.021 0.000 1.051 663 N CA -1.139 51.894 53.050 -0.028 0.000 0.815 663 N CB 1.647 40.138 38.487 0.006 0.000 1.487 663 N HN 0.265 nan 8.380 nan 0.000 0.475 664 V N 2.394 122.234 119.914 -0.123 0.000 3.016 664 V HA -0.324 3.795 4.120 -0.000 0.000 0.221 664 V C 0.601 176.621 176.094 -0.122 0.000 2.028 664 V CA 1.425 63.551 62.300 -0.289 0.000 1.780 664 V CB -0.792 30.679 31.823 -0.587 0.000 0.944 664 V HN 0.916 nan 8.190 nan 0.000 0.524 665 F N -1.191 118.735 119.950 -0.041 0.000 2.502 665 F HA -0.242 4.284 4.527 -0.001 0.000 0.480 665 F C 1.557 177.314 175.800 -0.070 0.000 0.543 665 F CA 1.316 59.288 58.000 -0.046 0.000 1.350 665 F CB -1.662 37.313 39.000 -0.041 0.000 1.999 665 F HN 0.660 nan 8.300 nan 0.000 0.267 666 E N 0.421 120.669 120.200 0.080 0.000 2.086 666 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 666 E C 2.100 178.690 176.600 -0.017 0.000 1.012 666 E CA 2.110 58.517 56.400 0.012 0.000 0.812 666 E CB -0.124 29.569 29.700 -0.011 0.000 0.743 666 E HN 0.517 nan 8.360 nan 0.000 0.453 667 R N -0.068 120.423 120.500 -0.016 0.000 2.066 667 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 667 R C 2.452 178.738 176.300 -0.023 0.000 1.131 667 R CA 1.199 57.283 56.100 -0.027 0.000 0.955 667 R CB -0.221 30.058 30.300 -0.035 0.000 0.851 667 R HN -0.040 nan 8.270 nan 0.000 0.432 668 R N 0.735 121.242 120.500 0.011 0.000 2.103 668 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 668 R C 1.974 178.260 176.300 -0.023 0.000 1.142 668 R CA 1.485 57.600 56.100 0.026 0.000 0.960 668 R CB -0.264 30.112 30.300 0.127 0.000 0.858 668 R HN 0.111 nan 8.270 nan 0.000 0.439 669 I N 0.625 121.161 120.570 -0.057 0.000 2.094 669 I HA -0.205 3.964 4.170 -0.000 0.000 0.234 669 I C 2.125 178.076 176.117 -0.276 0.000 1.063 669 I CA 1.298 62.475 61.300 -0.206 0.000 1.328 669 I CB -1.252 36.592 38.000 -0.261 0.000 1.058 669 I HN 0.092 nan 8.210 nan 0.000 0.400 670 K N 1.127 121.405 120.400 -0.203 0.000 2.163 670 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 670 K C 2.092 178.676 176.600 -0.027 0.000 1.048 670 K CA 1.594 57.820 56.287 -0.102 0.000 0.928 670 K CB -0.667 31.808 32.500 -0.041 0.000 0.716 670 K HN 0.288 nan 8.250 nan 0.000 0.459 671 L N -0.287 120.914 121.223 -0.035 0.000 2.056 671 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 671 L C 2.296 179.178 176.870 0.020 0.000 1.078 671 L CA 1.140 55.977 54.840 -0.005 0.000 0.749 671 L CB -0.281 41.769 42.059 -0.016 0.000 0.901 671 L HN 0.088 nan 8.230 nan 0.000 0.433 672 K N -0.930 119.477 120.400 0.012 0.000 2.296 672 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 672 K C 2.006 178.694 176.600 0.146 0.000 1.048 672 K CA 0.949 57.269 56.287 0.055 0.000 0.966 672 K CB -0.187 32.337 32.500 0.039 0.000 0.754 672 K HN 0.286 nan 8.250 nan 0.000 0.466 673 H N 0.492 119.562 119.070 -0.001 0.000 2.423 673 H HA 0.034 4.589 4.556 -0.001 0.000 0.297 673 H C 1.913 177.243 175.328 0.004 0.000 1.075 673 H CA 0.952 57.000 56.048 -0.000 0.000 1.342 673 H CB 0.037 29.799 29.762 0.000 0.000 1.395 673 H HN 0.043 nan 8.280 nan 0.000 0.530 674 L N -0.407 120.897 121.223 0.136 0.000 2.102 674 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 674 L C 2.465 179.368 176.870 0.055 0.000 1.076 674 L CA 1.004 55.891 54.840 0.078 0.000 0.761 674 L CB -0.292 41.804 42.059 0.063 0.000 0.921 674 L HN 0.155 nan 8.230 nan 0.000 0.444 675 E N 0.620 120.850 120.200 0.049 0.000 2.097 675 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 675 E C 2.063 178.683 176.600 0.033 0.000 1.000 675 E CA 1.870 58.291 56.400 0.034 0.000 0.804 675 E CB -0.120 29.597 29.700 0.029 0.000 0.740 675 E HN 0.415 nan 8.360 nan 0.000 0.454 676 Q N 0.699 120.525 119.800 0.042 0.000 1.921 676 Q HA -0.299 4.041 4.340 -0.000 0.000 0.208 676 Q C 2.164 178.174 176.000 0.016 0.000 0.994 676 Q CA 2.061 57.881 55.803 0.028 0.000 0.857 676 Q CB -0.596 28.162 28.738 0.034 0.000 0.925 676 Q HN 0.454 nan 8.270 nan 0.000 0.421 677 E N -0.091 120.117 120.200 0.013 0.000 2.444 677 E HA -0.182 4.168 4.350 -0.000 0.000 0.204 677 E C 0.383 176.991 176.600 0.013 0.000 1.049 677 E CA 0.270 56.673 56.400 0.006 0.000 0.872 677 E CB -0.210 29.495 29.700 0.007 0.000 0.791 677 E HN 0.419 nan 8.360 nan 0.000 0.548 678 M N 2.211 121.822 119.600 0.019 0.000 3.042 678 M HA 0.081 4.561 4.480 -0.000 0.000 0.283 678 M C -0.917 175.391 176.300 0.013 0.000 1.473 678 M CA 0.799 56.110 55.300 0.020 0.000 1.583 678 M CB -0.079 32.535 32.600 0.024 0.000 1.221 678 M HN 0.038 nan 8.290 nan 0.000 0.518 679 E N 0.000 120.206 120.200 0.010 0.000 2.725 679 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 679 E CA 0.000 56.404 56.400 0.006 0.000 0.976 679 E CB 0.000 29.702 29.700 0.003 0.000 0.812 679 E HN 0.000 nan 8.360 nan 0.000 0.440