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 3ecm_1_A DATA FIRST_RESID 482 DATA SEQUENCE DDVPPRIARA MENEEYWDFD IFELEAATHN RPLIYLGLKM FARFGIcEFL DATA SEQUENCE HcSESTLRSW LQIIEANYHS SNPYHNSTHS ADVLHATAYF LSKERIKETL DATA SEQUENCE DPIDEVAALI AATIHDVDHP GRTNSFLCNA GSELAILYND TAVLESHHAA DATA SEQUENCE LAFQLTTGDD KCNIFKNMER NDYRTLRQGI IDMVLATEMT KHFEHVNKFV DATA SEQUENCE NSINKPLATL EENGETDKNQ EVINTMLRTP ENRTLIKRML IKCADVSNPC DATA SEQUENCE RPLQYCIEWA ARISEEYFSQ TDEEKQQGLP VVMPVFDRNT CSIPKSQISF DATA SEQUENCE IDYFITDMFD AWDAFVDLPD LMQHLDNNFK YWKGLDEM 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 482 D HA 0.000 nan 4.640 nan 0.000 0.175 482 D C 0.000 176.333 176.300 0.055 0.000 2.045 482 D CA 0.000 54.028 54.000 0.047 0.000 0.868 482 D CB 0.000 40.821 40.800 0.035 0.000 0.688 483 D N 2.709 123.138 120.400 0.048 0.000 2.540 483 D HA 0.199 4.857 4.640 0.031 0.000 0.237 483 D C -0.068 176.274 176.300 0.070 0.000 1.181 483 D CA 0.424 54.453 54.000 0.049 0.000 1.119 483 D CB 0.437 41.259 40.800 0.038 0.000 1.119 483 D HN -0.100 nan 8.370 nan 0.000 0.498 484 V N 4.014 123.979 119.914 0.086 0.000 2.509 484 V HA 0.169 4.308 4.120 0.031 0.000 0.284 484 V C -1.668 174.466 176.094 0.068 0.000 1.047 484 V CA -1.575 60.800 62.300 0.124 0.000 0.952 484 V CB 1.276 33.193 31.823 0.157 0.000 0.988 484 V HN 0.308 nan 8.190 nan 0.000 0.469 485 P HA 0.038 nan 4.420 nan 0.000 0.260 485 P C -1.911 175.380 177.300 -0.014 0.000 1.172 485 P CA -0.845 62.264 63.100 0.016 0.000 0.760 485 P CB 0.175 31.880 31.700 0.008 0.000 0.773 486 P HA -0.259 nan 4.420 nan 0.000 0.222 486 P C 1.591 178.866 177.300 -0.042 0.000 1.159 486 P CA 1.798 64.887 63.100 -0.019 0.000 0.920 486 P CB 0.017 31.709 31.700 -0.014 0.000 0.793 487 R N -0.130 120.335 120.500 -0.058 0.000 2.091 487 R HA -0.116 4.243 4.340 0.031 0.000 0.238 487 R C 2.612 178.837 176.300 -0.124 0.000 1.136 487 R CA 1.604 57.651 56.100 -0.088 0.000 0.959 487 R CB -0.621 29.623 30.300 -0.094 0.000 0.856 487 R HN 0.202 nan 8.270 nan 0.000 0.437 488 I N 0.331 120.809 120.570 -0.153 0.000 2.353 488 I HA -0.170 4.018 4.170 0.031 0.000 0.248 488 I C 2.531 178.579 176.117 -0.114 0.000 1.119 488 I CA 0.996 62.162 61.300 -0.222 0.000 1.417 488 I CB -0.377 37.374 38.000 -0.415 0.000 1.078 488 I HN 0.269 nan 8.210 nan 0.000 0.421 489 A N 1.142 123.930 122.820 -0.054 0.000 1.933 489 A HA -0.188 4.150 4.320 0.031 0.000 0.218 489 A C 2.405 179.987 177.584 -0.002 0.000 1.175 489 A CA 1.397 53.434 52.037 0.001 0.000 0.628 489 A CB -0.491 18.517 19.000 0.014 0.000 0.814 489 A HN 0.326 nan 8.150 nan 0.000 0.444 490 R N -0.605 119.875 120.500 -0.032 0.000 2.066 490 R HA -0.017 4.342 4.340 0.031 0.000 0.232 490 R C 2.428 178.696 176.300 -0.053 0.000 1.131 490 R CA 1.126 57.203 56.100 -0.037 0.000 0.955 490 R CB -0.504 29.762 30.300 -0.056 0.000 0.851 490 R HN 0.475 nan 8.270 nan 0.000 0.432 491 A N 0.804 123.566 122.820 -0.097 0.000 2.070 491 A HA -0.097 4.241 4.320 0.031 0.000 0.220 491 A C 1.874 179.427 177.584 -0.051 0.000 1.159 491 A CA 1.247 53.187 52.037 -0.162 0.000 0.656 491 A CB -0.275 18.595 19.000 -0.217 0.000 0.800 491 A HN 0.216 nan 8.150 nan 0.000 0.453 492 M N -1.209 118.440 119.600 0.081 0.000 2.371 492 M HA 0.078 4.577 4.480 0.031 0.000 0.246 492 M C 1.212 177.647 176.300 0.226 0.000 1.103 492 M CA 0.037 55.489 55.300 0.253 0.000 1.010 492 M CB 0.083 32.783 32.600 0.168 0.000 1.457 492 M HN 0.465 nan 8.290 nan 0.000 0.486 493 E N 1.684 121.972 120.200 0.147 0.000 2.035 493 E HA -0.165 4.204 4.350 0.031 0.000 0.204 493 E C 0.488 177.179 176.600 0.153 0.000 1.025 493 E CA 1.028 57.495 56.400 0.112 0.000 0.835 493 E CB -0.028 29.701 29.700 0.048 0.000 0.764 493 E HN 0.484 nan 8.360 nan 0.000 0.457 494 N N 1.653 120.469 118.700 0.193 0.000 3.131 494 N HA 0.006 4.764 4.740 0.031 0.000 0.312 494 N C -0.177 175.549 175.510 0.360 0.000 1.433 494 N CA 0.155 53.339 53.050 0.223 0.000 1.141 494 N CB 0.847 39.309 38.487 -0.040 0.000 1.431 494 N HN 0.203 nan 8.380 nan 0.000 0.523 495 E N 0.027 120.335 120.200 0.181 0.000 2.478 495 E HA -0.136 4.232 4.350 0.031 0.000 0.198 495 E C 0.640 177.310 176.600 0.117 0.000 1.046 495 E CA 0.894 57.170 56.400 -0.206 0.000 0.870 495 E CB -0.076 29.417 29.700 -0.345 0.000 0.818 495 E HN 0.400 nan 8.360 nan 0.000 0.527 496 E N -0.425 119.939 120.200 0.273 0.000 2.478 496 E HA 0.034 4.402 4.350 0.031 0.000 0.194 496 E C -0.457 176.332 176.600 0.315 0.000 1.045 496 E CA 0.186 56.726 56.400 0.234 0.000 0.868 496 E CB -0.258 29.518 29.700 0.127 0.000 0.885 496 E HN 0.274 nan 8.360 nan 0.000 0.505 497 Y N -0.309 120.170 120.300 0.300 0.000 2.335 497 Y HA 0.094 4.662 4.550 0.031 0.000 0.323 497 Y C 0.975 177.092 175.900 0.361 0.000 1.224 497 Y CA -1.098 57.215 58.100 0.355 0.000 1.241 497 Y CB 0.511 39.139 38.460 0.282 0.000 1.235 497 Y HN 0.049 nan 8.280 nan 0.000 0.492 498 W N 1.555 122.950 121.300 0.160 0.000 2.381 498 W HA -0.157 4.520 4.660 0.029 0.000 0.301 498 W C -0.045 176.596 176.519 0.203 0.000 1.205 498 W CA 1.590 58.854 57.345 -0.136 0.000 1.285 498 W CB 0.098 29.327 29.460 -0.385 0.000 1.133 498 W HN 0.641 nan 8.180 nan 0.000 0.521 499 D N 0.872 121.461 120.400 0.315 0.000 2.374 499 D HA 0.072 4.730 4.640 0.031 0.000 0.240 499 D C -1.478 174.973 176.300 0.251 0.000 1.229 499 D CA 0.168 54.297 54.000 0.215 0.000 0.895 499 D CB -0.634 40.322 40.800 0.260 0.000 1.046 499 D HN -0.125 nan 8.370 nan 0.000 0.498 500 F N 2.927 122.838 119.950 -0.066 0.000 2.547 500 F HA 0.261 4.807 4.527 0.031 0.000 0.316 500 F C -0.678 174.911 175.800 -0.351 0.000 1.121 500 F CA -1.278 56.584 58.000 -0.230 0.000 0.911 500 F CB 1.759 40.415 39.000 -0.574 0.000 1.179 500 F HN 0.065 nan 8.300 nan 0.000 0.443 501 D N 5.854 125.702 120.400 -0.920 0.000 2.508 501 D HA 0.045 4.703 4.640 0.031 0.000 0.224 501 D C 1.238 176.832 176.300 -1.178 0.000 1.171 501 D CA 0.266 53.741 54.000 -0.876 0.000 1.006 501 D CB 0.177 40.700 40.800 -0.461 0.000 1.073 501 D HN 0.649 nan 8.370 nan 0.000 0.513 502 I N 2.584 122.435 120.570 -1.198 0.000 2.454 502 I HA -0.176 4.013 4.170 0.031 0.000 0.254 502 I C 1.281 176.877 176.117 -0.868 0.000 1.156 502 I CA 1.280 62.032 61.300 -0.914 0.000 1.433 502 I CB -0.149 37.356 38.000 -0.825 0.000 1.082 502 I HN 0.170 nan 8.210 nan 0.000 0.432 503 F N 0.459 120.050 119.950 -0.598 0.000 2.367 503 F HA -0.024 4.521 4.527 0.030 0.000 0.298 503 F C 2.429 178.007 175.800 -0.370 0.000 1.094 503 F CA 1.120 58.845 58.000 -0.458 0.000 1.409 503 F CB -0.877 37.844 39.000 -0.464 0.000 1.064 503 F HN 0.149 nan 8.300 nan 0.000 0.528 504 E N 0.860 120.897 120.200 -0.272 0.000 2.152 504 E HA -0.158 4.211 4.350 0.031 0.000 0.192 504 E C 1.996 178.421 176.600 -0.292 0.000 0.983 504 E CA 0.820 57.066 56.400 -0.256 0.000 0.818 504 E CB -0.488 29.047 29.700 -0.275 0.000 0.758 504 E HN 0.285 nan 8.360 nan 0.000 0.467 505 L N 1.142 122.149 121.223 -0.359 0.000 2.056 505 L HA -0.069 4.290 4.340 0.031 0.000 0.207 505 L C 2.273 178.999 176.870 -0.240 0.000 1.078 505 L CA 2.321 56.989 54.840 -0.287 0.000 0.749 505 L CB -0.770 41.149 42.059 -0.233 0.000 0.901 505 L HN 0.323 nan 8.230 nan 0.000 0.433 506 E N -0.543 119.523 120.200 -0.223 0.000 2.058 506 E HA -0.263 4.105 4.350 0.031 0.000 0.194 506 E C 2.049 178.537 176.600 -0.186 0.000 0.997 506 E CA 1.379 57.682 56.400 -0.162 0.000 0.801 506 E CB -0.191 29.446 29.700 -0.106 0.000 0.746 506 E HN 0.607 nan 8.360 nan 0.000 0.450 507 A N 1.249 123.946 122.820 -0.205 0.000 1.855 507 A HA -0.071 4.267 4.320 0.031 0.000 0.215 507 A C 2.450 179.779 177.584 -0.425 0.000 1.191 507 A CA 1.909 53.794 52.037 -0.254 0.000 0.613 507 A CB -0.958 17.924 19.000 -0.198 0.000 0.829 507 A HN 0.431 nan 8.150 nan 0.000 0.442 508 A N -0.284 122.315 122.820 -0.368 0.000 1.908 508 A HA -0.150 4.189 4.320 0.031 0.000 0.218 508 A C 2.351 179.630 177.584 -0.510 0.000 1.181 508 A CA 2.645 54.437 52.037 -0.408 0.000 0.627 508 A CB -1.410 17.409 19.000 -0.301 0.000 0.818 508 A HN 0.872 nan 8.150 nan 0.000 0.445 509 T N -4.974 109.334 114.554 -0.411 0.000 3.148 509 T HA 0.044 4.413 4.350 0.031 0.000 0.253 509 T C 0.438 175.095 174.700 -0.072 0.000 1.134 509 T CA 0.652 62.580 62.100 -0.288 0.000 1.051 509 T CB -0.571 68.166 68.868 -0.220 0.000 0.959 509 T HN 0.630 nan 8.240 nan 0.000 0.525 510 H N 2.265 121.291 119.070 -0.074 0.000 2.748 510 H HA -0.121 4.453 4.556 0.031 0.000 0.322 510 H C -0.016 175.301 175.328 -0.018 0.000 1.208 510 H CA 0.636 56.660 56.048 -0.039 0.000 1.151 510 H CB -2.398 27.349 29.762 -0.025 0.000 1.505 510 H HN 0.498 nan 8.280 nan 0.000 0.429 511 N N -0.658 118.047 118.700 0.009 0.000 2.776 511 N HA -0.184 4.575 4.740 0.031 0.000 0.249 511 N C 0.089 175.619 175.510 0.032 0.000 1.111 511 N CA 1.267 54.325 53.050 0.013 0.000 0.711 511 N CB -0.756 37.749 38.487 0.030 0.000 1.065 511 N HN 0.679 nan 8.380 nan 0.000 0.556 512 R N -0.165 120.367 120.500 0.053 0.000 2.772 512 R HA 0.158 4.517 4.340 0.031 0.000 0.358 512 R C -1.629 174.756 176.300 0.142 0.000 1.143 512 R CA -0.967 55.192 56.100 0.099 0.000 1.153 512 R CB 1.011 31.423 30.300 0.187 0.000 1.329 512 R HN 0.110 nan 8.270 nan 0.000 0.615 513 P HA -0.150 nan 4.420 nan 0.000 0.222 513 P C 1.173 178.490 177.300 0.028 0.000 1.153 513 P CA 0.630 63.746 63.100 0.027 0.000 0.798 513 P CB 0.465 32.129 31.700 -0.061 0.000 0.796 514 L N 0.112 121.304 121.223 -0.051 0.000 2.056 514 L HA -0.059 4.299 4.340 0.031 0.000 0.207 514 L C 2.549 179.351 176.870 -0.112 0.000 1.078 514 L CA 1.435 56.207 54.840 -0.114 0.000 0.749 514 L CB -1.340 40.593 42.059 -0.211 0.000 0.901 514 L HN -0.167 nan 8.230 nan 0.000 0.433 515 I N -1.981 118.522 120.570 -0.113 0.000 2.315 515 I HA -0.332 3.857 4.170 0.031 0.000 0.248 515 I C 2.046 178.034 176.117 -0.214 0.000 1.117 515 I CA 1.304 62.478 61.300 -0.210 0.000 1.404 515 I CB -0.057 37.776 38.000 -0.279 0.000 1.071 515 I HN 0.263 nan 8.210 nan 0.000 0.419 516 Y N -0.216 120.047 120.300 -0.062 0.000 2.184 516 Y HA -0.209 4.359 4.550 0.031 0.000 0.290 516 Y C 2.191 178.080 175.900 -0.018 0.000 1.129 516 Y CA 1.357 59.439 58.100 -0.031 0.000 1.144 516 Y CB -0.436 38.013 38.460 -0.018 0.000 0.995 516 Y HN 0.168 nan 8.280 nan 0.000 0.513 517 L N -0.125 121.178 121.223 0.133 0.000 2.109 517 L HA 0.007 4.365 4.340 0.031 0.000 0.207 517 L C 2.351 179.251 176.870 0.051 0.000 1.086 517 L CA 1.916 56.804 54.840 0.079 0.000 0.760 517 L CB -1.126 40.956 42.059 0.038 0.000 0.910 517 L HN 0.202 nan 8.230 nan 0.000 0.437 518 G N -0.487 108.295 108.800 -0.031 0.000 2.418 518 G HA2 -0.244 3.735 3.960 0.031 0.000 0.217 518 G HA3 -0.244 3.735 3.960 0.031 0.000 0.217 518 G C 1.625 176.447 174.900 -0.131 0.000 1.158 518 G CA 1.066 46.079 45.100 -0.144 0.000 0.771 518 G HN 0.402 nan 8.290 nan 0.000 0.545 519 L N 0.002 121.168 121.223 -0.094 0.000 2.017 519 L HA -0.069 4.290 4.340 0.031 0.000 0.208 519 L C 2.857 179.788 176.870 0.102 0.000 1.073 519 L CA 1.765 56.592 54.840 -0.021 0.000 0.745 519 L CB -0.311 41.719 42.059 -0.047 0.000 0.894 519 L HN 0.229 nan 8.230 nan 0.000 0.432 520 K N -0.555 119.913 120.400 0.113 0.000 2.057 520 K HA -0.189 4.149 4.320 0.031 0.000 0.207 520 K C 2.266 178.986 176.600 0.199 0.000 1.049 520 K CA 1.263 57.634 56.287 0.140 0.000 0.931 520 K CB 0.080 32.655 32.500 0.124 0.000 0.714 520 K HN 0.110 nan 8.250 nan 0.000 0.440 521 M N -0.023 119.725 119.600 0.246 0.000 2.067 521 M HA -0.125 4.374 4.480 0.031 0.000 0.260 521 M C 2.109 178.684 176.300 0.459 0.000 1.069 521 M CA 1.550 57.058 55.300 0.347 0.000 1.117 521 M CB -1.006 31.777 32.600 0.305 0.000 1.334 521 M HN 0.086 nan 8.290 nan 0.000 0.407 522 F N 0.767 120.794 119.950 0.128 0.000 2.202 522 F HA -0.156 4.389 4.527 0.029 0.000 0.301 522 F C 2.622 178.507 175.800 0.142 0.000 1.082 522 F CA 1.290 59.360 58.000 0.116 0.000 1.313 522 F CB -1.337 37.708 39.000 0.074 0.000 1.024 522 F HN 0.171 nan 8.300 nan 0.000 0.495 523 A N -0.236 122.768 122.820 0.307 0.000 1.854 523 A HA -0.173 4.166 4.320 0.031 0.000 0.214 523 A C 2.368 180.042 177.584 0.151 0.000 1.192 523 A CA 1.447 53.598 52.037 0.190 0.000 0.611 523 A CB -0.788 18.297 19.000 0.142 0.000 0.832 523 A HN 0.274 nan 8.150 nan 0.000 0.442 524 R N -1.685 118.911 120.500 0.161 0.000 2.117 524 R HA -0.164 4.194 4.340 0.031 0.000 0.243 524 R C 1.201 177.470 176.300 -0.053 0.000 1.143 524 R CA 1.904 58.035 56.100 0.052 0.000 0.968 524 R CB -0.328 30.007 30.300 0.059 0.000 0.863 524 R HN 0.488 nan 8.270 nan 0.000 0.444 525 F N -0.203 119.741 119.950 -0.009 0.000 2.765 525 F HA 0.280 4.827 4.527 0.033 0.000 0.302 525 F C 1.299 177.066 175.800 -0.055 0.000 1.111 525 F CA 0.656 58.618 58.000 -0.063 0.000 1.359 525 F CB 0.516 39.432 39.000 -0.141 0.000 1.097 525 F HN 0.224 nan 8.300 nan 0.000 0.577 526 G N 1.366 110.244 108.800 0.131 0.000 2.371 526 G HA2 -0.302 3.677 3.960 0.031 0.000 0.299 526 G HA3 -0.302 3.677 3.960 0.031 0.000 0.299 526 G C 1.022 175.987 174.900 0.108 0.000 1.014 526 G CA 0.564 45.727 45.100 0.105 0.000 1.097 526 G HN 0.473 nan 8.290 nan 0.000 0.512 527 I N -1.036 119.588 120.570 0.090 0.000 2.286 527 I HA -0.148 4.040 4.170 0.031 0.000 0.245 527 I C 2.864 179.057 176.117 0.127 0.000 1.104 527 I CA 1.277 62.602 61.300 0.042 0.000 1.397 527 I CB -0.359 37.547 38.000 -0.157 0.000 1.072 527 I HN 0.471 nan 8.210 nan 0.000 0.417 528 c N 0.993 119.670 118.600 0.128 0.000 2.435 528 c HA -0.108 4.480 4.570 0.031 0.000 0.279 528 c C 2.484 176.616 174.090 0.069 0.000 1.321 528 c CA 0.801 57.187 56.329 0.095 0.000 1.752 528 c CB -1.060 41.504 42.510 0.090 0.000 1.959 528 c HN 0.472 nan 8.230 nan 0.000 0.500 529 E N -0.784 119.465 120.200 0.081 0.000 2.409 529 E HA -0.154 4.214 4.350 0.031 0.000 0.198 529 E C 1.526 178.097 176.600 -0.049 0.000 1.024 529 E CA 0.849 57.280 56.400 0.052 0.000 0.861 529 E CB -0.066 29.680 29.700 0.077 0.000 0.788 529 E HN 0.808 nan 8.360 nan 0.000 0.521 530 F N -0.092 119.759 119.950 -0.165 0.000 2.453 530 F HA 0.164 4.709 4.527 0.030 0.000 0.284 530 F C 1.492 177.110 175.800 -0.304 0.000 1.065 530 F CA 0.380 58.248 58.000 -0.219 0.000 1.411 530 F CB 0.382 39.321 39.000 -0.102 0.000 1.131 530 F HN -0.144 nan 8.300 nan 0.000 0.582 531 L N -0.361 120.858 121.223 -0.007 0.000 2.558 531 L HA 0.071 4.429 4.340 0.031 0.000 0.225 531 L C -0.133 176.722 176.870 -0.025 0.000 1.128 531 L CA 0.149 54.989 54.840 -0.001 0.000 0.868 531 L CB -0.632 41.511 42.059 0.141 0.000 1.006 531 L HN 0.169 nan 8.230 nan 0.000 0.454 532 H N -0.257 118.820 119.070 0.011 0.000 2.827 532 H HA -0.136 4.439 4.556 0.031 0.000 0.330 532 H C -0.138 175.189 175.328 -0.001 0.000 1.236 532 H CA 0.557 56.602 56.048 -0.004 0.000 1.165 532 H CB -1.918 27.827 29.762 -0.029 0.000 1.532 532 H HN 0.552 nan 8.280 nan 0.000 0.434 533 c N -0.934 117.721 118.600 0.092 0.000 2.779 533 c HA 0.842 5.430 4.570 0.031 0.000 0.314 533 c C 1.052 175.169 174.090 0.045 0.000 1.231 533 c CA -0.443 55.911 56.329 0.042 0.000 1.652 533 c CB 1.848 44.347 42.510 -0.017 0.000 2.198 533 c HN 0.681 nan 8.230 nan 0.000 0.483 534 S N -0.177 115.540 115.700 0.028 0.000 2.610 534 S HA 0.268 4.756 4.470 0.031 0.000 0.273 534 S C 0.723 175.339 174.600 0.027 0.000 1.274 534 S CA -0.078 58.140 58.200 0.030 0.000 1.023 534 S CB 1.002 64.214 63.200 0.020 0.000 0.962 534 S HN 0.971 nan 8.310 nan 0.000 0.523 535 E N 1.103 121.322 120.200 0.032 0.000 2.209 535 E HA -0.181 4.188 4.350 0.031 0.000 0.196 535 E C 1.797 178.405 176.600 0.012 0.000 0.993 535 E CA 1.201 57.618 56.400 0.028 0.000 0.819 535 E CB -0.170 29.546 29.700 0.028 0.000 0.745 535 E HN 0.713 nan 8.360 nan 0.000 0.477 536 S N -0.835 114.871 115.700 0.010 0.000 2.368 536 S HA -0.109 4.380 4.470 0.031 0.000 0.224 536 S C 1.939 176.544 174.600 0.007 0.000 1.029 536 S CA 1.678 59.880 58.200 0.004 0.000 0.988 536 S CB -0.252 62.951 63.200 0.005 0.000 0.838 536 S HN 0.337 nan 8.310 nan 0.000 0.462 537 T N 2.549 117.109 114.554 0.009 0.000 2.821 537 T HA -0.003 4.366 4.350 0.031 0.000 0.267 537 T C 1.656 176.374 174.700 0.030 0.000 1.046 537 T CA 1.243 63.348 62.100 0.009 0.000 1.139 537 T CB -0.381 68.478 68.868 -0.016 0.000 0.871 537 T HN 0.297 nan 8.240 nan 0.000 0.454 538 L N 1.425 122.662 121.223 0.023 0.000 2.027 538 L HA 0.036 4.395 4.340 0.031 0.000 0.206 538 L C 2.431 179.340 176.870 0.065 0.000 1.074 538 L CA 1.668 56.540 54.840 0.053 0.000 0.745 538 L CB -0.481 41.598 42.059 0.033 0.000 0.898 538 L HN 0.044 nan 8.230 nan 0.000 0.433 539 R N -0.890 119.613 120.500 0.004 0.000 2.091 539 R HA -0.142 4.217 4.340 0.031 0.000 0.238 539 R C 2.245 178.527 176.300 -0.031 0.000 1.136 539 R CA 1.677 57.751 56.100 -0.044 0.000 0.959 539 R CB -0.617 29.649 30.300 -0.057 0.000 0.856 539 R HN 0.410 nan 8.270 nan 0.000 0.437 540 S N 0.003 115.708 115.700 0.009 0.000 2.382 540 S HA -0.173 4.316 4.470 0.031 0.000 0.228 540 S C 1.303 175.924 174.600 0.035 0.000 1.027 540 S CA 1.114 59.321 58.200 0.012 0.000 0.991 540 S CB -0.283 62.934 63.200 0.028 0.000 0.823 540 S HN 0.477 nan 8.310 nan 0.000 0.469 541 W N 2.322 123.555 121.300 -0.112 0.000 2.378 541 W HA -0.009 4.668 4.660 0.027 0.000 0.313 541 W C 1.651 178.095 176.519 -0.126 0.000 1.197 541 W CA 0.955 58.225 57.345 -0.125 0.000 1.304 541 W CB -0.600 28.760 29.460 -0.166 0.000 1.148 541 W HN 0.174 nan 8.180 nan 0.000 0.494 542 L N 0.513 121.625 121.223 -0.186 0.000 2.083 542 L HA -0.249 4.110 4.340 0.031 0.000 0.209 542 L C 2.613 179.294 176.870 -0.314 0.000 1.083 542 L CA 1.781 56.383 54.840 -0.397 0.000 0.752 542 L CB -1.053 40.852 42.059 -0.257 0.000 0.899 542 L HN 0.100 nan 8.230 nan 0.000 0.433 543 Q N 0.713 120.392 119.800 -0.202 0.000 2.050 543 Q HA -0.218 4.140 4.340 0.031 0.000 0.202 543 Q C 2.072 177.988 176.000 -0.141 0.000 0.980 543 Q CA 1.804 57.519 55.803 -0.146 0.000 0.840 543 Q CB -0.348 28.331 28.738 -0.099 0.000 0.898 543 Q HN 0.548 nan 8.270 nan 0.000 0.424 544 I N -0.461 120.009 120.570 -0.166 0.000 2.439 544 I HA -0.178 4.010 4.170 0.031 0.000 0.251 544 I C 1.248 177.252 176.117 -0.189 0.000 1.139 544 I CA 0.439 61.654 61.300 -0.141 0.000 1.438 544 I CB 0.063 37.998 38.000 -0.108 0.000 1.085 544 I HN 0.237 nan 8.210 nan 0.000 0.427 545 I N 0.818 121.182 120.570 -0.343 0.000 2.163 545 I HA -0.269 3.919 4.170 0.031 0.000 0.240 545 I C 2.433 178.521 176.117 -0.049 0.000 1.081 545 I CA 1.500 62.610 61.300 -0.317 0.000 1.353 545 I CB -1.485 36.149 38.000 -0.610 0.000 1.054 545 I HN 0.337 nan 8.210 nan 0.000 0.407 546 E N 1.223 121.386 120.200 -0.061 0.000 2.118 546 E HA -0.208 4.160 4.350 0.031 0.000 0.195 546 E C 2.226 178.887 176.600 0.101 0.000 0.992 546 E CA 1.562 57.997 56.400 0.058 0.000 0.804 546 E CB -0.014 29.650 29.700 -0.061 0.000 0.741 546 E HN 0.420 nan 8.360 nan 0.000 0.458 547 A N 0.788 123.620 122.820 0.021 0.000 2.019 547 A HA -0.151 4.188 4.320 0.031 0.000 0.219 547 A C 1.779 179.402 177.584 0.065 0.000 1.164 547 A CA 1.329 53.385 52.037 0.032 0.000 0.644 547 A CB -0.358 18.639 19.000 -0.005 0.000 0.805 547 A HN 0.280 nan 8.150 nan 0.000 0.449 548 N N -1.437 117.291 118.700 0.046 0.000 2.336 548 N HA 0.069 4.828 4.740 0.031 0.000 0.189 548 N C -0.945 174.595 175.510 0.050 0.000 1.113 548 N CA 0.160 53.234 53.050 0.040 0.000 0.858 548 N CB 0.122 38.579 38.487 -0.050 0.000 0.970 548 N HN 0.523 nan 8.380 nan 0.000 0.471 549 Y N 0.795 121.142 120.300 0.079 0.000 2.313 549 Y HA 0.161 4.730 4.550 0.032 0.000 0.332 549 Y C 0.650 176.678 175.900 0.213 0.000 1.071 549 Y CA -0.477 57.670 58.100 0.079 0.000 1.169 549 Y CB 0.553 39.013 38.460 -0.000 0.000 1.192 549 Y HN 0.019 nan 8.280 nan 0.000 0.487 550 H N 2.259 121.438 119.070 0.181 0.000 2.944 550 H HA 0.042 4.618 4.556 0.033 0.000 0.278 550 H C 0.780 176.180 175.328 0.119 0.000 1.083 550 H CA -0.327 55.799 56.048 0.130 0.000 1.479 550 H CB 0.909 30.743 29.762 0.120 0.000 1.486 550 H HN 0.787 nan 8.280 nan 0.000 0.493 551 S N 2.203 118.019 115.700 0.194 0.000 2.419 551 S HA -0.185 4.304 4.470 0.031 0.000 0.233 551 S C 2.270 176.931 174.600 0.102 0.000 1.016 551 S CA 1.294 59.566 58.200 0.119 0.000 0.974 551 S CB -0.046 63.200 63.200 0.076 0.000 0.786 551 S HN 0.770 nan 8.310 nan 0.000 0.492 552 S N 1.547 117.315 115.700 0.112 0.000 2.474 552 S HA 0.038 4.527 4.470 0.031 0.000 0.235 552 S C 0.527 175.190 174.600 0.105 0.000 0.997 552 S CA 0.087 58.340 58.200 0.088 0.000 0.949 552 S CB -0.365 62.877 63.200 0.070 0.000 0.766 552 S HN 0.296 nan 8.310 nan 0.000 0.517 553 N N 3.395 122.183 118.700 0.148 0.000 2.497 553 N HA 0.269 5.027 4.740 0.031 0.000 0.271 553 N C -2.028 173.533 175.510 0.085 0.000 1.142 553 N CA -1.756 51.373 53.050 0.133 0.000 0.965 553 N CB 1.146 39.736 38.487 0.171 0.000 1.077 553 N HN 0.098 nan 8.380 nan 0.000 0.462 554 P HA -0.091 nan 4.420 nan 0.000 0.217 554 P C 0.714 178.046 177.300 0.052 0.000 1.150 554 P CA 1.216 64.335 63.100 0.031 0.000 0.832 554 P CB 0.211 31.913 31.700 0.003 0.000 0.787 555 Y N -1.704 118.525 120.300 -0.118 0.000 2.447 555 Y HA 0.169 4.736 4.550 0.029 0.000 0.286 555 Y C 0.908 176.654 175.900 -0.257 0.000 1.153 555 Y CA 0.513 58.485 58.100 -0.213 0.000 1.241 555 Y CB -0.403 37.773 38.460 -0.473 0.000 1.284 555 Y HN -0.155 nan 8.280 nan 0.000 0.520 556 H N 2.058 121.133 119.070 0.009 0.000 3.268 556 H HA 0.151 4.727 4.556 0.033 0.000 0.213 556 H C -0.774 174.582 175.328 0.046 0.000 1.858 556 H CA -0.063 55.931 56.048 -0.089 0.000 1.386 556 H CB -1.082 28.430 29.762 -0.416 0.000 1.734 556 H HN 0.396 nan 8.280 nan 0.000 0.612 557 N N -1.787 116.975 118.700 0.104 0.000 2.815 557 N HA 0.101 4.859 4.740 0.031 0.000 0.315 557 N C 1.059 176.545 175.510 -0.040 0.000 1.320 557 N CA -0.414 52.715 53.050 0.131 0.000 0.846 557 N CB 0.609 39.142 38.487 0.077 0.000 1.344 557 N HN 0.050 nan 8.380 nan 0.000 0.593 558 S N -2.009 113.606 115.700 -0.141 0.000 2.469 558 S HA -0.156 4.332 4.470 0.031 0.000 0.238 558 S C 1.154 175.551 174.600 -0.338 0.000 0.998 558 S CA 1.254 59.160 58.200 -0.491 0.000 0.957 558 S CB -1.175 61.847 63.200 -0.295 0.000 0.764 558 S HN 0.633 nan 8.310 nan 0.000 0.514 559 T N 1.138 115.599 114.554 -0.155 0.000 2.857 559 T HA -0.072 4.297 4.350 0.031 0.000 0.266 559 T C 1.593 176.263 174.700 -0.049 0.000 1.048 559 T CA 1.609 63.657 62.100 -0.086 0.000 1.139 559 T CB -0.589 68.271 68.868 -0.014 0.000 0.874 559 T HN 0.791 nan 8.240 nan 0.000 0.455 560 H N 1.499 120.450 119.070 -0.198 0.000 2.352 560 H HA 0.009 4.582 4.556 0.029 0.000 0.299 560 H C 2.295 177.452 175.328 -0.285 0.000 1.097 560 H CA 1.842 57.657 56.048 -0.390 0.000 1.311 560 H CB -0.483 28.918 29.762 -0.601 0.000 1.377 560 H HN 0.158 nan 8.280 nan 0.000 0.504 561 S N -0.172 115.239 115.700 -0.481 0.000 2.383 561 S HA -0.060 4.428 4.470 0.031 0.000 0.227 561 S C 2.371 176.791 174.600 -0.299 0.000 1.026 561 S CA 0.743 58.688 58.200 -0.426 0.000 0.981 561 S CB -0.507 62.331 63.200 -0.603 0.000 0.818 561 S HN 0.690 nan 8.310 nan 0.000 0.472 562 A N 1.490 124.144 122.820 -0.277 0.000 1.933 562 A HA -0.176 4.162 4.320 0.031 0.000 0.218 562 A C 1.863 179.363 177.584 -0.141 0.000 1.175 562 A CA 1.979 53.915 52.037 -0.168 0.000 0.628 562 A CB -0.768 18.150 19.000 -0.136 0.000 0.814 562 A HN 0.515 nan 8.150 nan 0.000 0.444 563 D N -0.575 119.713 120.400 -0.186 0.000 2.117 563 D HA -0.112 4.546 4.640 0.031 0.000 0.198 563 D C 1.723 177.897 176.300 -0.209 0.000 0.982 563 D CA 1.543 55.435 54.000 -0.180 0.000 0.828 563 D CB -0.082 40.583 40.800 -0.225 0.000 0.967 563 D HN 0.134 nan 8.370 nan 0.000 0.464 564 V N 0.482 120.208 119.914 -0.314 0.000 2.515 564 V HA -0.149 3.989 4.120 0.031 0.000 0.250 564 V C 2.426 178.418 176.094 -0.171 0.000 1.058 564 V CA 1.288 63.425 62.300 -0.273 0.000 1.064 564 V CB -0.486 31.104 31.823 -0.388 0.000 0.675 564 V HN 0.300 nan 8.190 nan 0.000 0.461 565 L N -0.064 121.085 121.223 -0.124 0.000 2.046 565 L HA -0.199 4.160 4.340 0.031 0.000 0.208 565 L C 2.478 179.308 176.870 -0.066 0.000 1.077 565 L CA 2.240 57.043 54.840 -0.061 0.000 0.747 565 L CB -1.043 41.010 42.059 -0.010 0.000 0.896 565 L HN 0.489 nan 8.230 nan 0.000 0.432 566 H N -0.409 118.557 119.070 -0.173 0.000 2.321 566 H HA -0.146 4.429 4.556 0.031 0.000 0.300 566 H C 1.897 177.125 175.328 -0.167 0.000 1.087 566 H CA 1.595 57.517 56.048 -0.210 0.000 1.319 566 H CB 0.232 29.805 29.762 -0.315 0.000 1.379 566 H HN 0.482 nan 8.280 nan 0.000 0.501 567 A N 0.159 122.797 122.820 -0.303 0.000 1.933 567 A HA -0.131 4.208 4.320 0.031 0.000 0.218 567 A C 2.602 179.918 177.584 -0.446 0.000 1.175 567 A CA 1.880 53.707 52.037 -0.350 0.000 0.628 567 A CB -0.931 17.970 19.000 -0.165 0.000 0.814 567 A HN 0.531 nan 8.150 nan 0.000 0.444 568 T N 0.254 114.684 114.554 -0.207 0.000 2.746 568 T HA -0.017 4.351 4.350 0.031 0.000 0.267 568 T C 2.236 176.913 174.700 -0.039 0.000 1.039 568 T CA 1.563 63.629 62.100 -0.057 0.000 1.142 568 T CB -0.417 68.412 68.868 -0.064 0.000 0.866 568 T HN 0.592 nan 8.240 nan 0.000 0.444 569 A N 0.447 123.206 122.820 -0.102 0.000 1.902 569 A HA -0.091 4.247 4.320 0.031 0.000 0.217 569 A C 2.086 179.741 177.584 0.117 0.000 1.181 569 A CA 1.475 53.507 52.037 -0.008 0.000 0.623 569 A CB -1.047 17.978 19.000 0.041 0.000 0.818 569 A HN 0.581 nan 8.150 nan 0.000 0.443 570 Y N -0.360 119.853 120.300 -0.146 0.000 2.165 570 Y HA -0.241 4.327 4.550 0.030 0.000 0.286 570 Y C 1.943 177.906 175.900 0.105 0.000 1.155 570 Y CA 1.900 59.953 58.100 -0.077 0.000 1.164 570 Y CB -0.421 37.961 38.460 -0.131 0.000 0.978 570 Y HN 0.354 nan 8.280 nan 0.000 0.513 571 F N -0.941 119.133 119.950 0.206 0.000 2.206 571 F HA -0.186 4.359 4.527 0.029 0.000 0.298 571 F C 2.120 177.957 175.800 0.062 0.000 1.090 571 F CA 0.438 58.531 58.000 0.155 0.000 1.323 571 F CB -0.301 38.930 39.000 0.384 0.000 1.028 571 F HN -0.013 nan 8.300 nan 0.000 0.492 572 L N -0.709 120.682 121.223 0.280 0.000 2.201 572 L HA -0.175 4.183 4.340 0.031 0.000 0.212 572 L C 2.060 179.023 176.870 0.155 0.000 1.105 572 L CA 0.819 55.785 54.840 0.209 0.000 0.775 572 L CB -0.557 41.621 42.059 0.198 0.000 0.913 572 L HN 0.023 nan 8.230 nan 0.000 0.440 573 S N -1.258 114.499 115.700 0.096 0.000 2.603 573 S HA 0.033 4.521 4.470 0.031 0.000 0.220 573 S C 0.701 175.218 174.600 -0.139 0.000 0.967 573 S CA 0.342 58.518 58.200 -0.039 0.000 0.920 573 S CB -0.067 63.080 63.200 -0.088 0.000 0.773 573 S HN 0.157 nan 8.310 nan 0.000 0.529 574 K N 1.834 122.150 120.400 -0.140 0.000 2.218 574 K HA 0.175 4.513 4.320 0.031 0.000 0.276 574 K C 1.116 177.614 176.600 -0.169 0.000 1.022 574 K CA -0.177 55.991 56.287 -0.198 0.000 0.946 574 K CB 1.038 33.399 32.500 -0.232 0.000 1.000 574 K HN 0.025 nan 8.250 nan 0.000 0.468 575 E N 2.909 123.002 120.200 -0.178 0.000 2.065 575 E HA -0.275 4.093 4.350 0.031 0.000 0.201 575 E C 1.711 178.203 176.600 -0.180 0.000 1.016 575 E CA 1.875 58.181 56.400 -0.156 0.000 0.818 575 E CB -0.001 29.610 29.700 -0.148 0.000 0.749 575 E HN 0.503 nan 8.360 nan 0.000 0.453 576 R N 0.127 120.466 120.500 -0.268 0.000 2.103 576 R HA -0.118 4.241 4.340 0.031 0.000 0.242 576 R C 2.146 178.282 176.300 -0.274 0.000 1.142 576 R CA 1.934 57.814 56.100 -0.366 0.000 0.960 576 R CB -0.610 29.289 30.300 -0.668 0.000 0.858 576 R HN 0.341 nan 8.270 nan 0.000 0.439 577 I N 0.615 121.056 120.570 -0.215 0.000 2.353 577 I HA -0.130 4.059 4.170 0.031 0.000 0.248 577 I C 2.241 178.350 176.117 -0.013 0.000 1.119 577 I CA 1.209 62.475 61.300 -0.056 0.000 1.417 577 I CB -1.079 36.929 38.000 0.013 0.000 1.078 577 I HN 0.301 nan 8.210 nan 0.000 0.421 578 K N 1.513 121.887 120.400 -0.042 0.000 2.097 578 K HA -0.185 4.153 4.320 0.031 0.000 0.206 578 K C 1.582 178.167 176.600 -0.025 0.000 1.049 578 K CA 1.514 57.786 56.287 -0.025 0.000 0.933 578 K CB 0.090 32.560 32.500 -0.050 0.000 0.717 578 K HN 0.515 nan 8.250 nan 0.000 0.442 579 E N -1.098 119.074 120.200 -0.046 0.000 2.437 579 E HA 0.012 4.381 4.350 0.031 0.000 0.189 579 E C 0.454 177.047 176.600 -0.011 0.000 1.054 579 E CA 0.418 56.797 56.400 -0.035 0.000 0.874 579 E CB 0.681 30.347 29.700 -0.055 0.000 1.011 579 E HN 0.061 nan 8.360 nan 0.000 0.474 580 T N 0.094 114.655 114.554 0.012 0.000 3.075 580 T HA 0.225 4.593 4.350 0.031 0.000 0.251 580 T C 0.566 175.305 174.700 0.065 0.000 0.979 580 T CA -0.199 61.934 62.100 0.055 0.000 1.033 580 T CB 0.324 69.263 68.868 0.118 0.000 1.104 580 T HN 0.027 nan 8.240 nan 0.000 0.473 581 L N 2.004 123.265 121.223 0.064 0.000 2.399 581 L HA 0.482 4.840 4.340 0.031 0.000 0.265 581 L C -0.307 176.582 176.870 0.032 0.000 1.089 581 L CA -0.849 54.025 54.840 0.056 0.000 0.802 581 L CB 0.730 42.829 42.059 0.068 0.000 1.180 581 L HN 0.127 nan 8.230 nan 0.000 0.454 582 D N 1.651 122.064 120.400 0.022 0.000 2.277 582 D HA 0.209 4.867 4.640 0.031 0.000 0.250 582 D C -1.515 174.772 176.300 -0.021 0.000 1.032 582 D CA -1.483 52.526 54.000 0.015 0.000 0.947 582 D CB 1.659 42.477 40.800 0.030 0.000 1.159 582 D HN 0.259 nan 8.370 nan 0.000 0.460 583 P HA -0.198 nan 4.420 nan 0.000 0.218 583 P C 1.690 178.781 177.300 -0.349 0.000 1.152 583 P CA 1.048 64.060 63.100 -0.146 0.000 0.857 583 P CB 0.483 32.145 31.700 -0.063 0.000 0.787 584 I N -0.292 120.153 120.570 -0.210 0.000 2.394 584 I HA -0.172 4.017 4.170 0.031 0.000 0.251 584 I C 1.605 177.634 176.117 -0.146 0.000 1.136 584 I CA 1.523 62.706 61.300 -0.195 0.000 1.425 584 I CB -0.224 37.837 38.000 0.102 0.000 1.079 584 I HN -0.187 nan 8.210 nan 0.000 0.425 585 D N 0.754 121.101 120.400 -0.089 0.000 2.149 585 D HA -0.177 4.481 4.640 0.031 0.000 0.201 585 D C 1.966 178.208 176.300 -0.096 0.000 0.972 585 D CA 1.165 55.130 54.000 -0.058 0.000 0.835 585 D CB -0.150 40.643 40.800 -0.012 0.000 0.966 585 D HN 0.512 nan 8.370 nan 0.000 0.476 586 E N 0.536 120.658 120.200 -0.130 0.000 2.077 586 E HA -0.114 4.255 4.350 0.031 0.000 0.193 586 E C 2.351 178.780 176.600 -0.284 0.000 0.989 586 E CA 0.617 56.917 56.400 -0.167 0.000 0.800 586 E CB 0.124 29.762 29.700 -0.103 0.000 0.746 586 E HN 0.082 nan 8.360 nan 0.000 0.452 587 V N 1.518 121.227 119.914 -0.342 0.000 2.295 587 V HA -0.282 3.856 4.120 0.031 0.000 0.246 587 V C 2.388 178.357 176.094 -0.208 0.000 1.049 587 V CA 1.884 63.963 62.300 -0.369 0.000 1.024 587 V CB -0.798 30.758 31.823 -0.446 0.000 0.648 587 V HN 0.311 nan 8.190 nan 0.000 0.447 588 A N 0.013 122.758 122.820 -0.124 0.000 1.902 588 A HA -0.126 4.213 4.320 0.031 0.000 0.217 588 A C 2.423 179.987 177.584 -0.033 0.000 1.181 588 A CA 2.202 54.217 52.037 -0.035 0.000 0.623 588 A CB -0.787 18.200 19.000 -0.021 0.000 0.818 588 A HN 0.577 nan 8.150 nan 0.000 0.443 589 A N -0.326 122.445 122.820 -0.081 0.000 1.873 589 A HA -0.013 4.325 4.320 0.031 0.000 0.215 589 A C 2.166 179.694 177.584 -0.093 0.000 1.186 589 A CA 1.468 53.462 52.037 -0.073 0.000 0.616 589 A CB -0.607 18.349 19.000 -0.075 0.000 0.823 589 A HN 0.462 nan 8.150 nan 0.000 0.442 590 L N -0.660 120.440 121.223 -0.205 0.000 2.093 590 L HA -0.133 4.225 4.340 0.031 0.000 0.208 590 L C 2.417 179.312 176.870 0.041 0.000 1.085 590 L CA 1.007 55.716 54.840 -0.219 0.000 0.755 590 L CB -0.390 41.313 42.059 -0.593 0.000 0.904 590 L HN 0.381 nan 8.230 nan 0.000 0.435 591 I N -0.512 120.099 120.570 0.069 0.000 2.353 591 I HA -0.207 3.982 4.170 0.031 0.000 0.248 591 I C 2.764 179.062 176.117 0.302 0.000 1.119 591 I CA 0.896 62.392 61.300 0.326 0.000 1.417 591 I CB -0.337 37.813 38.000 0.250 0.000 1.078 591 I HN 0.173 nan 8.210 nan 0.000 0.421 592 A N 0.942 123.869 122.820 0.179 0.000 1.877 592 A HA -0.197 4.142 4.320 0.031 0.000 0.216 592 A C 2.556 180.255 177.584 0.192 0.000 1.186 592 A CA 1.926 54.067 52.037 0.174 0.000 0.620 592 A CB -0.870 18.187 19.000 0.095 0.000 0.822 592 A HN 0.417 nan 8.150 nan 0.000 0.443 593 A N -0.897 121.990 122.820 0.112 0.000 1.865 593 A HA -0.144 4.194 4.320 0.031 0.000 0.217 593 A C 2.322 180.065 177.584 0.266 0.000 1.191 593 A CA 2.505 54.589 52.037 0.078 0.000 0.623 593 A CB -1.503 17.487 19.000 -0.018 0.000 0.826 593 A HN 0.445 nan 8.150 nan 0.000 0.444 594 T N 0.581 115.272 114.554 0.228 0.000 2.665 594 T HA -0.177 4.192 4.350 0.031 0.000 0.268 594 T C 1.728 176.552 174.700 0.206 0.000 1.035 594 T CA 1.912 64.122 62.100 0.183 0.000 1.151 594 T CB -0.540 68.483 68.868 0.258 0.000 0.862 594 T HN 0.753 nan 8.240 nan 0.000 0.438 595 I N -0.057 120.660 120.570 0.244 0.000 3.941 595 I HA 0.160 4.348 4.170 0.031 0.000 0.321 595 I C 2.287 178.466 176.117 0.104 0.000 1.284 595 I CA 0.131 61.530 61.300 0.165 0.000 1.226 595 I CB -0.576 37.513 38.000 0.148 0.000 1.045 595 I HN 0.264 nan 8.210 nan 0.000 0.420 596 H N 0.819 119.951 119.070 0.103 0.000 2.520 596 H HA -0.177 4.395 4.556 0.027 0.000 0.295 596 H C 0.072 175.308 175.328 -0.154 0.000 1.096 596 H CA 1.653 57.733 56.048 0.053 0.000 1.249 596 H CB -0.386 29.417 29.762 0.068 0.000 1.365 596 H HN 0.423 nan 8.280 nan 0.000 0.556 597 D N 0.739 120.647 120.400 -0.819 0.000 2.582 597 D HA 0.119 4.778 4.640 0.031 0.000 0.246 597 D C -0.154 175.579 176.300 -0.946 0.000 1.334 597 D CA -0.311 53.040 54.000 -1.081 0.000 0.805 597 D CB 0.726 41.288 40.800 -0.397 0.000 1.087 597 D HN 0.115 nan 8.370 nan 0.000 0.499 598 V N 1.487 120.865 119.914 -0.893 0.000 2.644 598 V HA -0.063 4.076 4.120 0.031 0.000 0.305 598 V C 0.743 176.593 176.094 -0.406 0.000 1.053 598 V CA 1.014 62.689 62.300 -1.041 0.000 1.186 598 V CB 0.606 32.062 31.823 -0.613 0.000 0.895 598 V HN 0.402 nan 8.190 nan 0.000 0.490 599 D N 3.039 123.180 120.400 -0.433 0.000 2.945 599 D HA -0.223 4.436 4.640 0.031 0.000 0.225 599 D C 0.212 176.415 176.300 -0.162 0.000 1.158 599 D CA 1.326 55.229 54.000 -0.161 0.000 0.805 599 D CB -1.377 39.487 40.800 0.108 0.000 1.098 599 D HN 0.900 nan 8.370 nan 0.000 0.426 600 H N 0.004 118.915 119.070 -0.265 0.000 2.928 600 H HA 0.147 4.723 4.556 0.033 0.000 0.338 600 H C -1.640 173.490 175.328 -0.330 0.000 1.047 600 H CA -0.225 55.761 56.048 -0.102 0.000 1.435 600 H CB 1.262 30.945 29.762 -0.133 0.000 1.428 600 H HN 0.125 nan 8.280 nan 0.000 0.590 601 P HA 0.116 nan 4.420 nan 0.000 0.262 601 P C 0.479 177.896 177.300 0.195 0.000 1.304 601 P CA 0.853 64.010 63.100 0.096 0.000 0.859 601 P CB 0.354 32.089 31.700 0.058 0.000 1.310 602 G N 0.517 109.556 108.800 0.398 0.000 2.160 602 G HA2 -0.209 3.770 3.960 0.031 0.000 0.251 602 G HA3 -0.209 3.770 3.960 0.031 0.000 0.251 602 G C -0.012 174.966 174.900 0.130 0.000 1.008 602 G CA -0.282 44.964 45.100 0.243 0.000 0.724 602 G HN 0.314 nan 8.290 nan 0.000 0.514 603 R N -0.107 120.459 120.500 0.110 0.000 2.725 603 R HA 0.625 4.984 4.340 0.031 0.000 0.277 603 R C 0.655 176.991 176.300 0.059 0.000 0.987 603 R CA 0.052 56.106 56.100 -0.077 0.000 0.901 603 R CB 1.055 31.126 30.300 -0.382 0.000 1.207 603 R HN 0.471 nan 8.270 nan 0.000 0.463 604 T N -1.034 113.578 114.554 0.097 0.000 2.788 604 T HA 0.122 4.490 4.350 0.031 0.000 0.287 604 T C 1.209 175.973 174.700 0.106 0.000 1.007 604 T CA -0.503 61.664 62.100 0.112 0.000 1.005 604 T CB 0.749 69.672 68.868 0.092 0.000 1.012 604 T HN 0.321 nan 8.240 nan 0.000 0.530 605 N N 0.743 119.482 118.700 0.066 0.000 2.104 605 N HA -0.102 4.656 4.740 0.031 0.000 0.190 605 N C 2.211 177.768 175.510 0.079 0.000 1.024 605 N CA 1.365 54.444 53.050 0.050 0.000 0.853 605 N CB -0.816 37.691 38.487 0.033 0.000 1.008 605 N HN 0.641 nan 8.380 nan 0.000 0.424 606 S N 0.652 116.404 115.700 0.086 0.000 2.383 606 S HA -0.132 4.356 4.470 0.031 0.000 0.229 606 S C 1.662 176.319 174.600 0.095 0.000 1.030 606 S CA 0.757 59.001 58.200 0.074 0.000 1.002 606 S CB -0.350 62.887 63.200 0.062 0.000 0.829 606 S HN 0.397 nan 8.310 nan 0.000 0.467 607 F N 2.219 122.171 119.950 0.004 0.000 2.113 607 F HA -0.015 4.529 4.527 0.028 0.000 0.297 607 F C 1.785 177.588 175.800 0.004 0.000 1.103 607 F CA 1.204 59.211 58.000 0.010 0.000 1.248 607 F CB -0.404 38.611 39.000 0.025 0.000 0.999 607 F HN 0.073 nan 8.300 nan 0.000 0.475 608 L N -0.542 120.821 121.223 0.234 0.000 2.079 608 L HA -0.306 4.053 4.340 0.031 0.000 0.210 608 L C 2.597 179.446 176.870 -0.034 0.000 1.081 608 L CA 1.306 56.205 54.840 0.098 0.000 0.752 608 L CB -1.189 40.932 42.059 0.103 0.000 0.896 608 L HN 0.332 nan 8.230 nan 0.000 0.433 609 C N -0.219 119.068 119.300 -0.021 0.000 2.462 609 C HA -0.093 4.385 4.460 0.031 0.000 0.278 609 C C 2.608 177.549 174.990 -0.081 0.000 1.253 609 C CA 0.498 59.495 59.018 -0.035 0.000 1.713 609 C CB -1.068 26.668 27.740 -0.007 0.000 2.049 609 C HN 0.572 nan 8.230 nan 0.000 0.477 610 N N 1.525 120.156 118.700 -0.115 0.000 2.272 610 N HA -0.087 4.671 4.740 0.031 0.000 0.185 610 N C 1.543 176.931 175.510 -0.203 0.000 1.014 610 N CA 1.562 54.526 53.050 -0.143 0.000 0.870 610 N CB -0.380 38.018 38.487 -0.148 0.000 0.975 610 N HN 0.594 nan 8.380 nan 0.000 0.433 611 A N -0.010 122.629 122.820 -0.302 0.000 2.218 611 A HA 0.373 4.711 4.320 0.031 0.000 0.209 611 A C 1.460 178.951 177.584 -0.156 0.000 1.168 611 A CA 0.680 52.536 52.037 -0.301 0.000 0.804 611 A CB -0.335 18.362 19.000 -0.505 0.000 0.834 611 A HN 0.271 nan 8.150 nan 0.000 0.482 612 G N 0.259 108.991 108.800 -0.113 0.000 2.249 612 G HA2 -0.246 3.732 3.960 0.031 0.000 0.273 612 G HA3 -0.246 3.732 3.960 0.031 0.000 0.273 612 G C 0.423 175.292 174.900 -0.052 0.000 1.036 612 G CA 0.781 45.841 45.100 -0.067 0.000 0.824 612 G HN 1.303 nan 8.290 nan 0.000 0.504 613 S N -0.895 114.774 115.700 -0.051 0.000 2.566 613 S HA 0.177 4.666 4.470 0.031 0.000 0.280 613 S C 1.709 176.296 174.600 -0.022 0.000 1.343 613 S CA 0.927 59.115 58.200 -0.020 0.000 1.036 613 S CB 0.554 63.761 63.200 0.013 0.000 0.866 613 S HN 0.493 nan 8.310 nan 0.000 0.526 614 E N 2.261 122.447 120.200 -0.023 0.000 2.097 614 E HA -0.180 4.188 4.350 0.031 0.000 0.196 614 E C 1.898 178.465 176.600 -0.055 0.000 1.000 614 E CA 1.615 57.992 56.400 -0.038 0.000 0.804 614 E CB -0.284 29.395 29.700 -0.035 0.000 0.740 614 E HN 0.666 nan 8.360 nan 0.000 0.454 615 L N 0.416 121.607 121.223 -0.053 0.000 2.093 615 L HA -0.163 4.196 4.340 0.031 0.000 0.208 615 L C 2.582 179.479 176.870 0.045 0.000 1.085 615 L CA 0.871 55.693 54.840 -0.030 0.000 0.755 615 L CB -0.439 41.566 42.059 -0.089 0.000 0.904 615 L HN 0.155 nan 8.230 nan 0.000 0.435 616 A N 0.280 123.113 122.820 0.022 0.000 1.898 616 A HA -0.158 4.180 4.320 0.031 0.000 0.216 616 A C 2.187 179.780 177.584 0.015 0.000 1.181 616 A CA 1.382 53.441 52.037 0.037 0.000 0.620 616 A CB -0.569 18.437 19.000 0.009 0.000 0.819 616 A HN 0.356 nan 8.150 nan 0.000 0.442 617 I N -0.858 119.698 120.570 -0.023 0.000 2.315 617 I HA -0.191 3.998 4.170 0.031 0.000 0.248 617 I C 2.373 178.441 176.117 -0.082 0.000 1.117 617 I CA 0.941 62.217 61.300 -0.041 0.000 1.404 617 I CB -0.215 37.758 38.000 -0.045 0.000 1.071 617 I HN 0.371 nan 8.210 nan 0.000 0.419 618 L N 0.081 121.217 121.223 -0.145 0.000 2.093 618 L HA -0.171 4.187 4.340 0.031 0.000 0.208 618 L C 1.458 178.049 176.870 -0.464 0.000 1.085 618 L CA 2.011 56.657 54.840 -0.324 0.000 0.755 618 L CB -0.507 41.283 42.059 -0.449 0.000 0.904 618 L HN 0.178 nan 8.230 nan 0.000 0.435 619 Y N 0.331 120.623 120.300 -0.013 0.000 2.658 619 Y HA 0.297 4.861 4.550 0.023 0.000 0.276 619 Y C 0.662 176.558 175.900 -0.005 0.000 1.167 619 Y CA -0.948 57.148 58.100 -0.006 0.000 1.230 619 Y CB -0.616 37.839 38.460 -0.008 0.000 1.144 619 Y HN 0.202 nan 8.280 nan 0.000 0.529 620 N N 1.345 120.086 118.700 0.069 0.000 2.714 620 N HA -0.246 4.512 4.740 0.031 0.000 0.252 620 N C -0.670 174.875 175.510 0.058 0.000 1.014 620 N CA 1.400 54.478 53.050 0.047 0.000 0.735 620 N CB -1.032 37.480 38.487 0.042 0.000 0.924 620 N HN 0.490 nan 8.380 nan 0.000 0.540 621 D N -2.417 118.020 120.400 0.062 0.000 2.955 621 D HA -0.164 4.494 4.640 0.031 0.000 0.226 621 D C -0.420 175.912 176.300 0.054 0.000 1.178 621 D CA 1.660 55.690 54.000 0.049 0.000 0.808 621 D CB -1.488 39.328 40.800 0.027 0.000 1.099 621 D HN 0.474 nan 8.370 nan 0.000 0.421 622 T N -0.479 114.120 114.554 0.076 0.000 2.786 622 T HA 0.600 4.969 4.350 0.031 0.000 0.283 622 T C 0.708 175.427 174.700 0.032 0.000 0.992 622 T CA -0.048 62.087 62.100 0.057 0.000 0.954 622 T CB 1.882 70.787 68.868 0.062 0.000 0.934 622 T HN 0.354 nan 8.240 nan 0.000 0.440 623 A N 3.223 126.049 122.820 0.011 0.000 2.550 623 A HA -0.177 4.162 4.320 0.031 0.000 0.298 623 A C 1.694 179.210 177.584 -0.112 0.000 1.485 623 A CA 0.834 52.855 52.037 -0.026 0.000 0.780 623 A CB -2.350 16.636 19.000 -0.023 0.000 1.045 623 A HN 0.807 nan 8.150 nan 0.000 0.423 624 V N -0.352 119.520 119.914 -0.070 0.000 2.220 624 V HA -0.364 3.775 4.120 0.031 0.000 0.250 624 V C 2.516 178.460 176.094 -0.249 0.000 1.056 624 V CA 2.571 64.813 62.300 -0.097 0.000 1.016 624 V CB -0.679 31.145 31.823 0.001 0.000 0.639 624 V HN 0.759 nan 8.190 nan 0.000 0.446 625 L N -0.722 120.356 121.223 -0.242 0.000 2.056 625 L HA -0.159 4.200 4.340 0.031 0.000 0.207 625 L C 2.661 179.132 176.870 -0.666 0.000 1.078 625 L CA 1.467 56.032 54.840 -0.458 0.000 0.749 625 L CB -0.606 41.213 42.059 -0.401 0.000 0.901 625 L HN 0.341 nan 8.230 nan 0.000 0.433 626 E N -0.081 119.958 120.200 -0.268 0.000 2.077 626 E HA -0.164 4.204 4.350 0.031 0.000 0.193 626 E C 2.330 178.829 176.600 -0.167 0.000 0.989 626 E CA 1.374 57.737 56.400 -0.061 0.000 0.800 626 E CB -0.209 29.520 29.700 0.049 0.000 0.746 626 E HN 0.245 nan 8.360 nan 0.000 0.452 627 S N -0.263 115.231 115.700 -0.342 0.000 2.368 627 S HA -0.195 4.294 4.470 0.031 0.000 0.225 627 S C 1.840 176.166 174.600 -0.458 0.000 1.030 627 S CA 1.457 59.364 58.200 -0.487 0.000 0.999 627 S CB -0.385 62.225 63.200 -0.983 0.000 0.844 627 S HN 0.403 nan 8.310 nan 0.000 0.459 628 H N 1.373 120.063 119.070 -0.634 0.000 2.353 628 H HA -0.085 4.487 4.556 0.026 0.000 0.300 628 H C 2.058 177.307 175.328 -0.132 0.000 1.090 628 H CA 1.999 57.882 56.048 -0.275 0.000 1.327 628 H CB -0.295 29.325 29.762 -0.237 0.000 1.383 628 H HN 0.412 nan 8.280 nan 0.000 0.508 629 H N -0.328 118.652 119.070 -0.150 0.000 2.321 629 H HA -0.040 4.536 4.556 0.033 0.000 0.300 629 H C 2.375 177.660 175.328 -0.072 0.000 1.087 629 H CA 1.407 57.352 56.048 -0.171 0.000 1.319 629 H CB -0.927 28.791 29.762 -0.072 0.000 1.379 629 H HN 0.550 nan 8.280 nan 0.000 0.501 630 A N 1.301 124.205 122.820 0.140 0.000 1.858 630 A HA -0.074 4.265 4.320 0.031 0.000 0.216 630 A C 2.737 180.507 177.584 0.310 0.000 1.190 630 A CA 2.018 54.202 52.037 0.244 0.000 0.617 630 A CB -0.983 18.139 19.000 0.205 0.000 0.827 630 A HN 0.444 nan 8.150 nan 0.000 0.443 631 A N -0.465 122.458 122.820 0.171 0.000 1.865 631 A HA -0.077 4.262 4.320 0.031 0.000 0.217 631 A C 2.170 179.861 177.584 0.179 0.000 1.191 631 A CA 1.843 54.003 52.037 0.205 0.000 0.623 631 A CB -0.783 18.348 19.000 0.219 0.000 0.826 631 A HN 0.766 nan 8.150 nan 0.000 0.444 632 L N -0.185 121.038 121.223 0.001 0.000 2.042 632 L HA -0.103 4.256 4.340 0.031 0.000 0.210 632 L C 2.663 179.557 176.870 0.039 0.000 1.076 632 L CA 2.256 57.069 54.840 -0.045 0.000 0.749 632 L CB -0.778 41.094 42.059 -0.312 0.000 0.893 632 L HN 0.366 nan 8.230 nan 0.000 0.432 633 A N -1.005 121.847 122.820 0.052 0.000 1.908 633 A HA -0.227 4.112 4.320 0.031 0.000 0.218 633 A C 2.123 179.767 177.584 0.100 0.000 1.181 633 A CA 2.092 54.159 52.037 0.050 0.000 0.627 633 A CB -1.114 17.910 19.000 0.040 0.000 0.818 633 A HN 0.483 nan 8.150 nan 0.000 0.445 634 F N 0.002 120.084 119.950 0.219 0.000 2.259 634 F HA -0.117 4.430 4.527 0.035 0.000 0.298 634 F C 2.742 178.673 175.800 0.219 0.000 1.088 634 F CA 1.605 59.768 58.000 0.272 0.000 1.358 634 F CB -0.277 38.857 39.000 0.223 0.000 1.040 634 F HN 0.287 nan 8.300 nan 0.000 0.505 635 Q N 0.139 120.124 119.800 0.308 0.000 2.084 635 Q HA -0.172 4.186 4.340 0.031 0.000 0.202 635 Q C 2.272 178.372 176.000 0.166 0.000 0.978 635 Q CA 1.482 57.411 55.803 0.211 0.000 0.844 635 Q CB -0.373 28.459 28.738 0.157 0.000 0.898 635 Q HN 0.447 nan 8.270 nan 0.000 0.426 636 L N -0.071 121.233 121.223 0.135 0.000 2.093 636 L HA -0.139 4.220 4.340 0.031 0.000 0.208 636 L C 2.368 179.325 176.870 0.145 0.000 1.085 636 L CA 1.054 55.953 54.840 0.099 0.000 0.755 636 L CB -0.580 41.498 42.059 0.032 0.000 0.904 636 L HN 0.239 nan 8.230 nan 0.000 0.435 637 T N -1.163 113.521 114.554 0.217 0.000 2.701 637 T HA -0.147 4.221 4.350 0.031 0.000 0.263 637 T C 1.813 176.630 174.700 0.195 0.000 1.040 637 T CA 1.983 64.247 62.100 0.273 0.000 1.147 637 T CB -0.315 68.735 68.868 0.304 0.000 0.865 637 T HN 0.495 nan 8.240 nan 0.000 0.426 638 T N -0.598 114.098 114.554 0.236 0.000 3.107 638 T HA 0.254 4.622 4.350 0.031 0.000 0.249 638 T C 1.987 176.769 174.700 0.136 0.000 1.096 638 T CA 0.603 62.817 62.100 0.191 0.000 1.012 638 T CB -0.132 68.886 68.868 0.251 0.000 0.977 638 T HN 0.334 nan 8.240 nan 0.000 0.527 639 G N 0.485 109.363 108.800 0.131 0.000 2.712 639 G HA2 0.124 4.103 3.960 0.031 0.000 0.212 639 G HA3 0.124 4.103 3.960 0.031 0.000 0.212 639 G C 0.005 174.949 174.900 0.073 0.000 1.142 639 G CA 0.046 45.205 45.100 0.098 0.000 0.789 639 G HN 0.545 nan 8.290 nan 0.000 0.535 640 D N -0.778 119.666 120.400 0.073 0.000 2.855 640 D HA 0.180 4.838 4.640 0.031 0.000 0.241 640 D C 0.311 176.639 176.300 0.047 0.000 1.277 640 D CA -0.668 53.364 54.000 0.053 0.000 0.918 640 D CB 1.390 42.220 40.800 0.050 0.000 1.462 640 D HN -0.183 nan 8.370 nan 0.000 0.559 641 D N 2.575 122.995 120.400 0.034 0.000 2.133 641 D HA -0.220 4.439 4.640 0.031 0.000 0.192 641 D C 1.529 177.840 176.300 0.017 0.000 1.001 641 D CA 1.351 55.364 54.000 0.022 0.000 0.844 641 D CB 0.293 41.103 40.800 0.016 0.000 0.944 641 D HN 0.627 nan 8.370 nan 0.000 0.447 642 K N -0.092 120.320 120.400 0.021 0.000 2.504 642 K HA 0.027 4.365 4.320 0.031 0.000 0.195 642 K C 1.787 178.405 176.600 0.030 0.000 1.036 642 K CA 0.526 56.824 56.287 0.019 0.000 0.984 642 K CB 0.073 32.583 32.500 0.017 0.000 0.788 642 K HN 0.134 nan 8.250 nan 0.000 0.488 643 C N 0.831 120.160 119.300 0.049 0.000 2.935 643 C HA 0.144 4.622 4.460 0.031 0.000 0.308 643 C C 0.865 175.894 174.990 0.065 0.000 1.263 643 C CA -0.623 58.457 59.018 0.103 0.000 1.738 643 C CB -0.777 27.042 27.740 0.131 0.000 2.237 643 C HN 0.527 nan 8.230 nan 0.000 0.600 644 N N 2.886 121.588 118.700 0.003 0.000 2.410 644 N HA 0.023 4.782 4.740 0.031 0.000 0.281 644 N C 0.941 176.313 175.510 -0.230 0.000 1.241 644 N CA 0.105 53.105 53.050 -0.085 0.000 0.998 644 N CB 0.052 38.535 38.487 -0.007 0.000 1.376 644 N HN 0.667 nan 8.380 nan 0.000 0.490 645 I N -0.779 119.457 120.570 -0.556 0.000 3.334 645 I HA 0.001 4.189 4.170 0.031 0.000 0.282 645 I C 0.076 175.902 176.117 -0.486 0.000 1.313 645 I CA 0.632 61.570 61.300 -0.604 0.000 1.396 645 I CB -0.293 37.127 38.000 -0.967 0.000 1.054 645 I HN 0.075 nan 8.210 nan 0.000 0.495 646 F N 1.238 121.105 119.950 -0.139 0.000 2.695 646 F HA 0.285 4.832 4.527 0.033 0.000 0.303 646 F C 2.208 177.905 175.800 -0.171 0.000 1.091 646 F CA -0.448 57.477 58.000 -0.125 0.000 1.300 646 F CB -0.467 38.433 39.000 -0.167 0.000 1.071 646 F HN -0.011 nan 8.300 nan 0.000 0.578 647 K N 1.007 121.407 120.400 -0.000 0.000 2.059 647 K HA -0.206 4.132 4.320 0.031 0.000 0.212 647 K C 0.642 177.238 176.600 -0.006 0.000 1.050 647 K CA 1.865 58.140 56.287 -0.021 0.000 0.927 647 K CB -0.140 32.348 32.500 -0.020 0.000 0.714 647 K HN 0.149 nan 8.250 nan 0.000 0.447 648 N N 0.761 119.477 118.700 0.026 0.000 2.466 648 N HA 0.084 4.842 4.740 0.031 0.000 0.251 648 N C -0.385 175.175 175.510 0.083 0.000 1.164 648 N CA 0.365 53.442 53.050 0.045 0.000 0.888 648 N CB 0.329 38.853 38.487 0.062 0.000 1.177 648 N HN 0.270 nan 8.380 nan 0.000 0.498 649 M N 0.113 119.753 119.600 0.066 0.000 2.654 649 M HA 0.255 4.754 4.480 0.031 0.000 0.310 649 M C 0.095 176.435 176.300 0.067 0.000 1.211 649 M CA -0.603 54.751 55.300 0.091 0.000 0.947 649 M CB 1.848 34.539 32.600 0.151 0.000 1.647 649 M HN -0.075 nan 8.290 nan 0.000 0.481 650 E N 1.010 121.254 120.200 0.074 0.000 2.229 650 E HA 0.193 4.562 4.350 0.031 0.000 0.283 650 E C 0.345 177.005 176.600 0.099 0.000 1.030 650 E CA -0.269 56.168 56.400 0.062 0.000 0.836 650 E CB 1.114 30.839 29.700 0.043 0.000 1.068 650 E HN 0.548 nan 8.360 nan 0.000 0.401 651 R N 2.244 122.799 120.500 0.091 0.000 2.190 651 R HA -0.271 4.088 4.340 0.031 0.000 0.255 651 R C 1.557 177.934 176.300 0.127 0.000 1.143 651 R CA 1.777 57.955 56.100 0.129 0.000 0.965 651 R CB -0.299 30.051 30.300 0.083 0.000 0.889 651 R HN 0.536 nan 8.270 nan 0.000 0.448 652 N N 0.529 119.274 118.700 0.075 0.000 2.039 652 N HA -0.140 4.619 4.740 0.031 0.000 0.193 652 N C 1.357 176.894 175.510 0.045 0.000 1.044 652 N CA 1.421 54.499 53.050 0.046 0.000 0.847 652 N CB -0.441 38.064 38.487 0.031 0.000 1.030 652 N HN 0.274 nan 8.380 nan 0.000 0.422 653 D N 0.281 120.720 120.400 0.064 0.000 2.123 653 D HA -0.187 4.471 4.640 0.031 0.000 0.196 653 D C 1.870 178.223 176.300 0.088 0.000 0.992 653 D CA 0.882 54.924 54.000 0.070 0.000 0.833 653 D CB -0.385 40.451 40.800 0.060 0.000 0.954 653 D HN 0.305 nan 8.370 nan 0.000 0.455 654 Y N 2.257 122.556 120.300 -0.003 0.000 2.145 654 Y HA -0.188 4.383 4.550 0.035 0.000 0.286 654 Y C 2.241 178.094 175.900 -0.078 0.000 1.145 654 Y CA 1.436 59.509 58.100 -0.046 0.000 1.148 654 Y CB -0.105 38.335 38.460 -0.033 0.000 0.981 654 Y HN -0.231 nan 8.280 nan 0.000 0.507 655 R N -0.224 120.144 120.500 -0.219 0.000 2.091 655 R HA -0.141 4.217 4.340 0.031 0.000 0.238 655 R C 2.158 178.303 176.300 -0.258 0.000 1.136 655 R CA 1.857 57.779 56.100 -0.297 0.000 0.959 655 R CB -1.388 28.849 30.300 -0.106 0.000 0.856 655 R HN 0.388 nan 8.270 nan 0.000 0.437 656 T N 1.820 116.289 114.554 -0.141 0.000 2.777 656 T HA -0.112 4.256 4.350 0.031 0.000 0.266 656 T C 1.799 176.434 174.700 -0.108 0.000 1.040 656 T CA 0.937 62.983 62.100 -0.091 0.000 1.141 656 T CB -0.207 68.646 68.868 -0.024 0.000 0.868 656 T HN 0.067 nan 8.240 nan 0.000 0.444 657 L N 1.432 122.581 121.223 -0.124 0.000 2.056 657 L HA 0.118 4.476 4.340 0.031 0.000 0.207 657 L C 2.485 179.247 176.870 -0.179 0.000 1.078 657 L CA 1.646 56.426 54.840 -0.100 0.000 0.749 657 L CB -0.572 41.473 42.059 -0.024 0.000 0.901 657 L HN 0.064 nan 8.230 nan 0.000 0.433 658 R N -0.782 119.473 120.500 -0.408 0.000 2.073 658 R HA -0.234 4.125 4.340 0.031 0.000 0.234 658 R C 2.384 178.536 176.300 -0.246 0.000 1.134 658 R CA 1.943 57.801 56.100 -0.404 0.000 0.952 658 R CB -0.391 29.386 30.300 -0.871 0.000 0.850 658 R HN 0.622 nan 8.270 nan 0.000 0.433 659 Q N -0.527 119.133 119.800 -0.234 0.000 2.124 659 Q HA -0.105 4.254 4.340 0.031 0.000 0.202 659 Q C 1.867 177.822 176.000 -0.075 0.000 0.977 659 Q CA 1.811 57.525 55.803 -0.148 0.000 0.850 659 Q CB -0.260 28.404 28.738 -0.124 0.000 0.901 659 Q HN 0.525 nan 8.270 nan 0.000 0.429 660 G N 0.883 109.647 108.800 -0.060 0.000 2.402 660 G HA2 -0.205 3.773 3.960 0.031 0.000 0.216 660 G HA3 -0.205 3.773 3.960 0.031 0.000 0.216 660 G C 1.382 176.289 174.900 0.011 0.000 1.162 660 G CA 0.795 45.881 45.100 -0.024 0.000 0.777 660 G HN 0.360 nan 8.290 nan 0.000 0.539 661 I N 0.449 121.048 120.570 0.050 0.000 2.202 661 I HA -0.111 4.078 4.170 0.031 0.000 0.242 661 I C 2.658 178.863 176.117 0.147 0.000 1.091 661 I CA 0.757 62.137 61.300 0.133 0.000 1.368 661 I CB -0.183 37.972 38.000 0.258 0.000 1.058 661 I HN 0.130 nan 8.210 nan 0.000 0.410 662 I N 0.761 121.404 120.570 0.121 0.000 2.163 662 I HA -0.352 3.837 4.170 0.031 0.000 0.243 662 I C 2.223 178.368 176.117 0.047 0.000 1.085 662 I CA 1.904 63.255 61.300 0.085 0.000 1.347 662 I CB -0.440 37.542 38.000 -0.030 0.000 1.044 662 I HN 0.296 nan 8.210 nan 0.000 0.408 663 D N 0.705 121.113 120.400 0.014 0.000 2.104 663 D HA -0.225 4.434 4.640 0.031 0.000 0.194 663 D C 2.344 178.635 176.300 -0.015 0.000 0.994 663 D CA 1.579 55.577 54.000 -0.003 0.000 0.830 663 D CB 0.039 40.829 40.800 -0.017 0.000 0.959 663 D HN 0.183 nan 8.370 nan 0.000 0.452 664 M N -0.518 119.077 119.600 -0.007 0.000 2.117 664 M HA -0.130 4.369 4.480 0.031 0.000 0.262 664 M C 2.213 178.519 176.300 0.010 0.000 1.065 664 M CA 0.779 56.062 55.300 -0.029 0.000 1.114 664 M CB -0.041 32.549 32.600 -0.016 0.000 1.361 664 M HN 0.021 nan 8.290 nan 0.000 0.408 665 V N 0.741 120.702 119.914 0.078 0.000 2.343 665 V HA -0.252 3.886 4.120 0.031 0.000 0.247 665 V C 2.246 178.409 176.094 0.115 0.000 1.051 665 V CA 1.593 63.975 62.300 0.138 0.000 1.036 665 V CB -0.619 31.317 31.823 0.188 0.000 0.654 665 V HN 0.471 nan 8.190 nan 0.000 0.451 666 L N 0.111 121.378 121.223 0.074 0.000 2.201 666 L HA -0.084 4.275 4.340 0.031 0.000 0.212 666 L C 2.544 179.457 176.870 0.073 0.000 1.105 666 L CA 1.204 56.084 54.840 0.067 0.000 0.775 666 L CB -0.648 41.441 42.059 0.049 0.000 0.913 666 L HN 0.367 nan 8.230 nan 0.000 0.440 667 A N -0.204 122.615 122.820 -0.002 0.000 2.172 667 A HA -0.134 4.205 4.320 0.031 0.000 0.216 667 A C 2.208 179.772 177.584 -0.034 0.000 1.154 667 A CA 1.607 53.565 52.037 -0.132 0.000 0.701 667 A CB -0.715 18.045 19.000 -0.399 0.000 0.789 667 A HN 0.511 nan 8.150 nan 0.000 0.465 668 T N -2.123 112.462 114.554 0.052 0.000 3.113 668 T HA 0.068 4.436 4.350 0.031 0.000 0.256 668 T C 0.596 175.391 174.700 0.158 0.000 1.131 668 T CA 0.362 62.526 62.100 0.108 0.000 1.074 668 T CB -0.346 68.628 68.868 0.177 0.000 0.944 668 T HN 0.583 nan 8.240 nan 0.000 0.516 669 E N 1.075 121.368 120.200 0.156 0.000 2.351 669 E HA 0.054 4.422 4.350 0.031 0.000 0.266 669 E C 0.979 177.678 176.600 0.164 0.000 1.031 669 E CA -0.470 56.020 56.400 0.150 0.000 0.911 669 E CB 0.439 30.213 29.700 0.123 0.000 0.986 669 E HN 0.076 nan 8.360 nan 0.000 0.446 670 M N 3.055 122.745 119.600 0.150 0.000 2.279 670 M HA -0.126 4.372 4.480 0.031 0.000 0.264 670 M C 2.150 178.568 176.300 0.197 0.000 1.062 670 M CA 1.654 57.046 55.300 0.153 0.000 1.099 670 M CB -1.443 31.205 32.600 0.079 0.000 1.394 670 M HN 0.689 nan 8.290 nan 0.000 0.426 671 T N -1.671 112.985 114.554 0.170 0.000 2.849 671 T HA -0.165 4.204 4.350 0.031 0.000 0.270 671 T C 1.521 176.326 174.700 0.174 0.000 1.066 671 T CA 1.171 63.378 62.100 0.179 0.000 1.130 671 T CB -0.302 68.642 68.868 0.127 0.000 0.864 671 T HN 0.415 nan 8.240 nan 0.000 0.481 672 K N -0.355 120.126 120.400 0.136 0.000 2.410 672 K HA 0.185 4.523 4.320 0.031 0.000 0.200 672 K C 1.524 178.140 176.600 0.026 0.000 1.023 672 K CA -0.052 56.250 56.287 0.024 0.000 1.149 672 K CB -0.023 32.427 32.500 -0.083 0.000 0.859 672 K HN 0.488 nan 8.250 nan 0.000 0.514 673 H N 0.852 119.946 119.070 0.039 0.000 2.252 673 H HA -0.193 4.380 4.556 0.029 0.000 0.292 673 H C 1.327 176.564 175.328 -0.152 0.000 1.082 673 H CA 2.229 58.230 56.048 -0.077 0.000 1.229 673 H CB -0.175 29.458 29.762 -0.215 0.000 1.353 673 H HN 0.174 nan 8.280 nan 0.000 0.488 674 F N 0.588 120.560 119.950 0.037 0.000 2.216 674 F HA -0.104 4.439 4.527 0.027 0.000 0.300 674 F C 2.835 178.569 175.800 -0.109 0.000 1.085 674 F CA 1.337 59.297 58.000 -0.067 0.000 1.326 674 F CB -0.308 38.714 39.000 0.037 0.000 1.027 674 F HN 0.388 nan 8.300 nan 0.000 0.497 675 E N -0.145 120.073 120.200 0.030 0.000 2.038 675 E HA -0.246 4.123 4.350 0.031 0.000 0.195 675 E C 2.166 178.693 176.600 -0.122 0.000 1.000 675 E CA 1.586 57.935 56.400 -0.084 0.000 0.803 675 E CB -0.157 29.421 29.700 -0.203 0.000 0.750 675 E HN 0.443 nan 8.360 nan 0.000 0.448 676 H N -0.234 118.795 119.070 -0.068 0.000 2.353 676 H HA -0.082 4.486 4.556 0.020 0.000 0.300 676 H C 2.371 177.629 175.328 -0.116 0.000 1.090 676 H CA 1.406 57.395 56.048 -0.099 0.000 1.327 676 H CB -0.295 29.381 29.762 -0.144 0.000 1.383 676 H HN 0.107 nan 8.280 nan 0.000 0.508 677 V N 1.825 121.677 119.914 -0.103 0.000 2.307 677 V HA -0.223 3.915 4.120 0.031 0.000 0.245 677 V C 2.157 178.279 176.094 0.046 0.000 1.045 677 V CA 1.672 63.907 62.300 -0.110 0.000 1.024 677 V CB -0.321 31.337 31.823 -0.276 0.000 0.651 677 V HN 0.442 nan 8.190 nan 0.000 0.449 678 N N 0.285 119.008 118.700 0.039 0.000 2.166 678 N HA -0.162 4.597 4.740 0.031 0.000 0.186 678 N C 1.819 177.353 175.510 0.039 0.000 1.019 678 N CA 1.293 54.373 53.050 0.049 0.000 0.856 678 N CB -0.274 38.239 38.487 0.043 0.000 0.993 678 N HN 0.519 nan 8.380 nan 0.000 0.426 679 K N -0.123 120.304 120.400 0.045 0.000 2.097 679 K HA -0.079 4.260 4.320 0.031 0.000 0.205 679 K C 1.862 178.482 176.600 0.033 0.000 1.050 679 K CA 0.661 56.967 56.287 0.033 0.000 0.938 679 K CB -0.217 32.313 32.500 0.051 0.000 0.718 679 K HN 0.098 nan 8.250 nan 0.000 0.442 680 F N 1.277 121.184 119.950 -0.072 0.000 2.113 680 F HA -0.210 4.334 4.527 0.028 0.000 0.297 680 F C 1.874 177.605 175.800 -0.114 0.000 1.103 680 F CA 1.112 59.045 58.000 -0.112 0.000 1.248 680 F CB -0.226 38.698 39.000 -0.126 0.000 0.999 680 F HN -0.287 nan 8.300 nan 0.000 0.475 681 V N 1.030 120.948 119.914 0.006 0.000 2.295 681 V HA -0.315 3.824 4.120 0.031 0.000 0.246 681 V C 2.169 178.175 176.094 -0.146 0.000 1.049 681 V CA 2.198 64.452 62.300 -0.078 0.000 1.024 681 V CB -0.809 31.036 31.823 0.038 0.000 0.648 681 V HN 0.383 nan 8.190 nan 0.000 0.447 682 N N 0.070 118.713 118.700 -0.095 0.000 2.270 682 N HA -0.080 4.678 4.740 0.031 0.000 0.181 682 N C 1.907 177.343 175.510 -0.122 0.000 1.016 682 N CA 1.631 54.628 53.050 -0.088 0.000 0.870 682 N CB -0.099 38.358 38.487 -0.050 0.000 0.979 682 N HN 0.409 nan 8.380 nan 0.000 0.431 683 S N -0.280 115.323 115.700 -0.162 0.000 2.503 683 S HA 0.315 4.804 4.470 0.031 0.000 0.215 683 S C 1.772 176.217 174.600 -0.259 0.000 1.003 683 S CA -0.077 58.022 58.200 -0.168 0.000 0.910 683 S CB 0.825 63.950 63.200 -0.124 0.000 0.790 683 S HN 0.197 nan 8.310 nan 0.000 0.514 684 I N 0.661 120.968 120.570 -0.438 0.000 3.632 684 I HA 0.109 4.298 4.170 0.031 0.000 0.246 684 I C 1.599 177.422 176.117 -0.491 0.000 1.125 684 I CA 0.087 61.026 61.300 -0.602 0.000 1.519 684 I CB -0.168 37.114 38.000 -1.197 0.000 1.555 684 I HN 0.040 nan 8.210 nan 0.000 0.452 685 N N 1.826 120.196 118.700 -0.551 0.000 2.084 685 N HA -0.140 4.619 4.740 0.031 0.000 0.190 685 N C 1.693 177.120 175.510 -0.139 0.000 1.030 685 N CA 1.442 54.334 53.050 -0.263 0.000 0.849 685 N CB -0.186 38.201 38.487 -0.166 0.000 1.012 685 N HN 0.280 nan 8.380 nan 0.000 0.423 686 K N 0.224 120.543 120.400 -0.136 0.000 2.001 686 K HA -0.060 4.279 4.320 0.031 0.000 0.208 686 K C -0.619 175.936 176.600 -0.075 0.000 1.048 686 K CA 1.223 57.460 56.287 -0.082 0.000 0.932 686 K CB -0.918 31.539 32.500 -0.072 0.000 0.715 686 K HN 0.157 nan 8.250 nan 0.000 0.437 687 P HA -0.181 nan 4.420 nan 0.000 0.215 687 P C 1.311 178.578 177.300 -0.056 0.000 1.153 687 P CA 0.910 63.967 63.100 -0.071 0.000 0.853 687 P CB 0.092 31.741 31.700 -0.085 0.000 0.788 688 L N -0.305 120.879 121.223 -0.065 0.000 2.083 688 L HA -0.093 4.266 4.340 0.031 0.000 0.209 688 L C 2.149 179.009 176.870 -0.016 0.000 1.083 688 L CA 2.021 56.844 54.840 -0.028 0.000 0.752 688 L CB -1.530 40.528 42.059 -0.001 0.000 0.899 688 L HN -0.124 nan 8.230 nan 0.000 0.433 689 A N -1.811 120.995 122.820 -0.023 0.000 1.969 689 A HA -0.158 4.181 4.320 0.031 0.000 0.218 689 A C 2.238 179.812 177.584 -0.017 0.000 1.169 689 A CA 2.017 54.045 52.037 -0.015 0.000 0.635 689 A CB -1.065 17.926 19.000 -0.015 0.000 0.810 689 A HN 0.500 nan 8.150 nan 0.000 0.445 690 T N 0.328 114.869 114.554 -0.023 0.000 2.821 690 T HA -0.043 4.326 4.350 0.031 0.000 0.267 690 T C 1.742 176.431 174.700 -0.017 0.000 1.046 690 T CA 1.390 63.477 62.100 -0.021 0.000 1.139 690 T CB -0.286 68.567 68.868 -0.025 0.000 0.871 690 T HN 0.374 nan 8.240 nan 0.000 0.454 691 L N 0.580 121.792 121.223 -0.018 0.000 2.179 691 L HA 0.057 4.415 4.340 0.031 0.000 0.208 691 L C 2.229 179.092 176.870 -0.012 0.000 1.096 691 L CA 1.008 55.839 54.840 -0.014 0.000 0.779 691 L CB -0.420 41.630 42.059 -0.014 0.000 0.922 691 L HN 0.267 nan 8.230 nan 0.000 0.443 692 E N 0.376 120.569 120.200 -0.011 0.000 2.520 692 E HA -0.187 4.181 4.350 0.031 0.000 0.201 692 E C 1.427 178.020 176.600 -0.011 0.000 1.122 692 E CA 0.423 56.816 56.400 -0.011 0.000 0.896 692 E CB 0.090 29.784 29.700 -0.010 0.000 0.891 692 E HN 0.632 nan 8.360 nan 0.000 0.533 693 E N 0.196 120.389 120.200 -0.011 0.000 2.251 693 E HA -0.022 4.346 4.350 0.031 0.000 0.194 693 E C 1.414 178.008 176.600 -0.010 0.000 0.964 693 E CA 0.026 56.419 56.400 -0.010 0.000 0.868 693 E CB 0.012 29.706 29.700 -0.010 0.000 0.828 693 E HN 0.036 nan 8.360 nan 0.000 0.481 694 N N 1.552 120.245 118.700 -0.011 0.000 2.519 694 N HA 0.000 4.759 4.740 0.031 0.000 0.186 694 N C 0.880 176.383 175.510 -0.010 0.000 1.062 694 N CA 1.366 54.410 53.050 -0.010 0.000 0.910 694 N CB 0.337 38.818 38.487 -0.010 0.000 0.958 694 N HN 0.416 nan 8.380 nan 0.000 0.445 695 G N 0.791 109.585 108.800 -0.011 0.000 2.592 695 G HA2 -0.184 3.795 3.960 0.031 0.000 0.684 695 G HA3 -0.184 3.795 3.960 0.031 0.000 0.684 695 G C -0.905 173.988 174.900 -0.013 0.000 1.291 695 G CA -0.744 44.349 45.100 -0.012 0.000 0.891 695 G HN 0.220 nan 8.290 nan 0.000 0.544 696 E N 0.720 120.912 120.200 -0.014 0.000 2.452 696 E HA 0.286 4.655 4.350 0.031 0.000 0.293 696 E C 0.376 176.968 176.600 -0.014 0.000 1.535 696 E CA 0.093 56.483 56.400 -0.016 0.000 1.816 696 E CB 0.006 29.696 29.700 -0.018 0.000 1.494 696 E HN 0.445 nan 8.360 nan 0.000 0.464 697 T N 0.977 115.523 114.554 -0.013 0.000 2.884 697 T HA -0.001 4.367 4.350 0.031 0.000 0.298 697 T C 0.678 175.371 174.700 -0.012 0.000 0.998 697 T CA -0.387 61.706 62.100 -0.011 0.000 1.124 697 T CB 0.955 69.817 68.868 -0.010 0.000 0.931 697 T HN 0.165 nan 8.240 nan 0.000 0.531 698 D N 1.815 122.208 120.400 -0.011 0.000 2.178 698 D HA -0.074 4.585 4.640 0.031 0.000 0.201 698 D C 1.807 178.101 176.300 -0.010 0.000 0.980 698 D CA 1.202 55.196 54.000 -0.011 0.000 0.842 698 D CB 0.093 40.887 40.800 -0.010 0.000 0.948 698 D HN 0.521 nan 8.370 nan 0.000 0.472 699 K N 0.024 120.418 120.400 -0.009 0.000 2.296 699 K HA -0.004 4.334 4.320 0.031 0.000 0.200 699 K C 1.680 178.274 176.600 -0.009 0.000 1.048 699 K CA 0.349 56.631 56.287 -0.008 0.000 0.966 699 K CB 0.073 32.568 32.500 -0.007 0.000 0.754 699 K HN 0.091 nan 8.250 nan 0.000 0.466 700 N N 1.637 120.331 118.700 -0.010 0.000 2.290 700 N HA -0.119 4.639 4.740 0.031 0.000 0.179 700 N C 1.520 177.024 175.510 -0.010 0.000 1.016 700 N CA 1.010 54.054 53.050 -0.010 0.000 0.871 700 N CB 0.294 38.775 38.487 -0.011 0.000 0.987 700 N HN 0.262 nan 8.380 nan 0.000 0.431 701 Q N 0.624 120.417 119.800 -0.012 0.000 2.050 701 Q HA -0.152 4.206 4.340 0.031 0.000 0.202 701 Q C 1.810 177.805 176.000 -0.009 0.000 0.980 701 Q CA 1.379 57.174 55.803 -0.013 0.000 0.840 701 Q CB -0.151 28.577 28.738 -0.016 0.000 0.898 701 Q HN 0.488 nan 8.270 nan 0.000 0.424 702 E N 0.296 120.491 120.200 -0.008 0.000 2.110 702 E HA -0.179 4.190 4.350 0.031 0.000 0.193 702 E C 1.946 178.544 176.600 -0.004 0.000 0.988 702 E CA 1.042 57.438 56.400 -0.006 0.000 0.804 702 E CB 0.177 29.874 29.700 -0.006 0.000 0.745 702 E HN 0.136 nan 8.360 nan 0.000 0.458 703 V N 1.079 120.989 119.914 -0.006 0.000 2.343 703 V HA -0.271 3.868 4.120 0.031 0.000 0.247 703 V C 2.277 178.368 176.094 -0.005 0.000 1.051 703 V CA 1.601 63.897 62.300 -0.006 0.000 1.036 703 V CB -0.349 31.469 31.823 -0.008 0.000 0.654 703 V HN 0.340 nan 8.190 nan 0.000 0.451 704 I N 0.236 120.804 120.570 -0.003 0.000 2.193 704 I HA -0.215 3.973 4.170 0.031 0.000 0.240 704 I C 2.268 178.391 176.117 0.010 0.000 1.084 704 I CA 1.824 63.126 61.300 0.002 0.000 1.365 704 I CB -0.598 37.404 38.000 0.002 0.000 1.064 704 I HN 0.398 nan 8.210 nan 0.000 0.410 705 N N 0.116 118.819 118.700 0.006 0.000 2.104 705 N HA -0.178 4.581 4.740 0.031 0.000 0.190 705 N C 1.656 177.173 175.510 0.012 0.000 1.024 705 N CA 1.876 54.931 53.050 0.009 0.000 0.853 705 N CB -0.177 38.310 38.487 0.001 0.000 1.008 705 N HN 0.331 nan 8.380 nan 0.000 0.424 706 T N 1.375 115.932 114.554 0.006 0.000 2.777 706 T HA -0.110 4.259 4.350 0.031 0.000 0.266 706 T C 1.869 176.572 174.700 0.004 0.000 1.040 706 T CA 0.777 62.880 62.100 0.004 0.000 1.141 706 T CB -0.110 68.758 68.868 0.000 0.000 0.868 706 T HN 0.220 nan 8.240 nan 0.000 0.444 707 M N 0.984 120.585 119.600 0.001 0.000 2.132 707 M HA 0.050 4.549 4.480 0.031 0.000 0.263 707 M C 1.832 178.130 176.300 -0.003 0.000 1.065 707 M CA 1.618 56.914 55.300 -0.006 0.000 1.122 707 M CB -0.695 31.897 32.600 -0.014 0.000 1.365 707 M HN 0.255 nan 8.290 nan 0.000 0.411 708 L N -0.624 120.609 121.223 0.016 0.000 2.552 708 L HA -0.056 4.303 4.340 0.031 0.000 0.227 708 L C 1.787 178.685 176.870 0.046 0.000 1.146 708 L CA 0.342 55.204 54.840 0.037 0.000 0.858 708 L CB -0.320 41.799 42.059 0.099 0.000 0.969 708 L HN 0.260 nan 8.230 nan 0.000 0.451 709 R N -0.497 120.022 120.500 0.032 0.000 2.334 709 R HA 0.064 4.423 4.340 0.031 0.000 0.216 709 R C 0.737 177.050 176.300 0.022 0.000 0.905 709 R CA -0.020 56.099 56.100 0.032 0.000 1.064 709 R CB 0.098 30.414 30.300 0.027 0.000 1.046 709 R HN 0.282 nan 8.270 nan 0.000 0.508 710 T N -1.458 113.104 114.554 0.013 0.000 2.900 710 T HA 0.094 4.462 4.350 0.031 0.000 0.307 710 T C -1.833 172.873 174.700 0.010 0.000 1.065 710 T CA -1.389 60.715 62.100 0.007 0.000 1.105 710 T CB 1.173 70.040 68.868 -0.002 0.000 0.979 710 T HN -0.199 nan 8.240 nan 0.000 0.544 711 P HA -0.087 nan 4.420 nan 0.000 0.216 711 P C 1.228 178.533 177.300 0.008 0.000 1.150 711 P CA 1.055 64.160 63.100 0.009 0.000 0.837 711 P CB 0.061 31.765 31.700 0.005 0.000 0.786 712 E N -0.817 119.385 120.200 0.003 0.000 2.051 712 E HA -0.153 4.215 4.350 0.031 0.000 0.192 712 E C 1.818 178.419 176.600 0.002 0.000 0.991 712 E CA 1.143 57.544 56.400 0.001 0.000 0.799 712 E CB -0.890 28.807 29.700 -0.005 0.000 0.748 712 E HN 0.244 nan 8.360 nan 0.000 0.449 713 N N 0.431 119.129 118.700 -0.003 0.000 2.270 713 N HA -0.045 4.713 4.740 0.031 0.000 0.181 713 N C 1.578 177.103 175.510 0.025 0.000 1.016 713 N CA 0.660 53.704 53.050 -0.010 0.000 0.870 713 N CB -0.072 38.396 38.487 -0.031 0.000 0.979 713 N HN 0.107 nan 8.380 nan 0.000 0.431 714 R N 0.098 120.619 120.500 0.036 0.000 2.096 714 R HA 0.006 4.365 4.340 0.031 0.000 0.235 714 R C 1.793 178.122 176.300 0.049 0.000 1.127 714 R CA 1.232 57.367 56.100 0.058 0.000 0.968 714 R CB -0.311 30.017 30.300 0.046 0.000 0.861 714 R HN 0.179 nan 8.270 nan 0.000 0.440 715 T N 1.478 116.048 114.554 0.027 0.000 2.821 715 T HA -0.038 4.331 4.350 0.031 0.000 0.267 715 T C 1.819 176.524 174.700 0.009 0.000 1.046 715 T CA 0.922 63.028 62.100 0.011 0.000 1.139 715 T CB -0.029 68.842 68.868 0.005 0.000 0.871 715 T HN 0.139 nan 8.240 nan 0.000 0.454 716 L N 0.119 121.363 121.223 0.034 0.000 2.156 716 L HA 0.067 4.425 4.340 0.031 0.000 0.208 716 L C 2.350 179.292 176.870 0.119 0.000 1.095 716 L CA 0.974 55.853 54.840 0.066 0.000 0.770 716 L CB -0.520 41.584 42.059 0.076 0.000 0.914 716 L HN 0.260 nan 8.230 nan 0.000 0.439 717 I N -0.120 120.541 120.570 0.152 0.000 2.353 717 I HA -0.246 3.942 4.170 0.031 0.000 0.248 717 I C 2.468 178.644 176.117 0.098 0.000 1.119 717 I CA 1.265 62.718 61.300 0.255 0.000 1.417 717 I CB -0.129 38.063 38.000 0.320 0.000 1.078 717 I HN 0.181 nan 8.210 nan 0.000 0.421 718 K N 0.494 120.919 120.400 0.042 0.000 2.097 718 K HA -0.114 4.225 4.320 0.031 0.000 0.205 718 K C 2.259 178.777 176.600 -0.135 0.000 1.050 718 K CA 1.154 57.429 56.287 -0.020 0.000 0.938 718 K CB -0.072 32.422 32.500 -0.011 0.000 0.718 718 K HN 0.211 nan 8.250 nan 0.000 0.442 719 R N 0.024 120.424 120.500 -0.167 0.000 2.081 719 R HA -0.101 4.258 4.340 0.031 0.000 0.235 719 R C 2.287 178.346 176.300 -0.401 0.000 1.131 719 R CA 1.531 57.459 56.100 -0.287 0.000 0.960 719 R CB -0.239 29.858 30.300 -0.338 0.000 0.856 719 R HN 0.123 nan 8.270 nan 0.000 0.436 720 M N 0.812 120.128 119.600 -0.474 0.000 2.117 720 M HA -0.106 4.392 4.480 0.031 0.000 0.262 720 M C 1.970 177.572 176.300 -1.162 0.000 1.065 720 M CA 1.464 56.247 55.300 -0.861 0.000 1.114 720 M CB -0.272 31.584 32.600 -1.240 0.000 1.361 720 M HN 0.167 nan 8.290 nan 0.000 0.408 721 L N -0.710 119.941 121.223 -0.952 0.000 2.012 721 L HA -0.197 4.162 4.340 0.031 0.000 0.210 721 L C 2.270 178.923 176.870 -0.361 0.000 1.073 721 L CA 1.406 55.793 54.840 -0.755 0.000 0.748 721 L CB -0.439 41.567 42.059 -0.087 0.000 0.891 721 L HN 0.390 nan 8.230 nan 0.000 0.431 722 I N -0.301 120.111 120.570 -0.264 0.000 2.315 722 I HA -0.258 3.930 4.170 0.031 0.000 0.248 722 I C 2.356 178.347 176.117 -0.210 0.000 1.117 722 I CA 1.525 62.715 61.300 -0.182 0.000 1.404 722 I CB -0.309 37.597 38.000 -0.158 0.000 1.071 722 I HN 0.159 nan 8.210 nan 0.000 0.419 723 K N -0.573 119.652 120.400 -0.291 0.000 2.026 723 K HA -0.170 4.168 4.320 0.031 0.000 0.208 723 K C 2.244 178.716 176.600 -0.213 0.000 1.048 723 K CA 1.824 57.976 56.287 -0.226 0.000 0.929 723 K CB -0.440 31.898 32.500 -0.270 0.000 0.713 723 K HN 0.399 nan 8.250 nan 0.000 0.439 724 C N 0.377 119.408 119.300 -0.447 0.000 2.440 724 C HA -0.050 4.429 4.460 0.031 0.000 0.278 724 C C 2.836 177.956 174.990 0.216 0.000 1.295 724 C CA 0.751 59.520 59.018 -0.416 0.000 1.738 724 C CB -0.803 26.237 27.740 -1.167 0.000 1.987 724 C HN 0.535 nan 8.230 nan 0.000 0.492 725 A N 0.334 123.301 122.820 0.245 0.000 1.930 725 A HA -0.202 4.137 4.320 0.031 0.000 0.217 725 A C 1.920 179.571 177.584 0.112 0.000 1.175 725 A CA 2.095 54.302 52.037 0.283 0.000 0.627 725 A CB -0.644 18.434 19.000 0.129 0.000 0.815 725 A HN 0.527 nan 8.150 nan 0.000 0.443 726 D N -0.142 120.272 120.400 0.023 0.000 2.144 726 D HA -0.115 4.544 4.640 0.031 0.000 0.199 726 D C 1.284 177.707 176.300 0.204 0.000 0.984 726 D CA 1.888 55.918 54.000 0.050 0.000 0.834 726 D CB -0.030 40.786 40.800 0.026 0.000 0.955 726 D HN 0.450 nan 8.370 nan 0.000 0.465 727 V N -0.660 119.399 119.914 0.243 0.000 2.843 727 V HA 0.364 4.503 4.120 0.031 0.000 0.366 727 V C 0.909 177.257 176.094 0.423 0.000 1.283 727 V CA 0.327 62.819 62.300 0.320 0.000 1.303 727 V CB -0.095 31.932 31.823 0.339 0.000 1.418 727 V HN 0.116 nan 8.190 nan 0.000 0.598 728 S N -0.728 115.199 115.700 0.378 0.000 2.593 728 S HA 0.050 4.538 4.470 0.031 0.000 0.217 728 S C 1.371 176.122 174.600 0.252 0.000 0.966 728 S CA 0.265 58.721 58.200 0.428 0.000 0.914 728 S CB -0.509 63.054 63.200 0.605 0.000 0.776 728 S HN 0.596 nan 8.310 nan 0.000 0.523 729 N N 3.511 122.295 118.700 0.140 0.000 2.061 729 N HA -0.052 4.707 4.740 0.031 0.000 0.193 729 N C -1.190 174.501 175.510 0.303 0.000 1.030 729 N CA 1.467 54.597 53.050 0.134 0.000 0.856 729 N CB -1.944 36.590 38.487 0.080 0.000 1.023 729 N HN 0.394 nan 8.380 nan 0.000 0.424 730 P HA 0.038 nan 4.420 nan 0.000 0.228 730 P C 0.370 177.805 177.300 0.225 0.000 1.151 730 P CA 0.751 64.043 63.100 0.321 0.000 0.770 730 P CB 0.019 31.917 31.700 0.330 0.000 0.786 731 C N -1.049 118.357 119.300 0.177 0.000 2.780 731 C HA 0.278 4.757 4.460 0.031 0.000 0.287 731 C C 1.036 176.324 174.990 0.498 0.000 1.288 731 C CA -0.433 58.718 59.018 0.222 0.000 1.713 731 C CB -1.119 26.620 27.740 -0.002 0.000 1.955 731 C HN 0.124 nan 8.230 nan 0.000 0.613 732 R N 1.504 122.211 120.500 0.345 0.000 2.607 732 R HA 0.373 4.732 4.340 0.031 0.000 0.261 732 R C -2.764 173.404 176.300 -0.219 0.000 1.051 732 R CA -2.464 53.726 56.100 0.150 0.000 1.110 732 R CB -0.506 29.927 30.300 0.222 0.000 1.158 732 R HN -0.062 nan 8.270 nan 0.000 0.543 733 P HA -0.081 nan 4.420 nan 0.000 0.264 733 P C 0.997 178.097 177.300 -0.334 0.000 1.183 733 P CA 0.056 62.811 63.100 -0.574 0.000 0.763 733 P CB 0.406 31.757 31.700 -0.581 0.000 0.807 734 L N 4.744 125.831 121.223 -0.226 0.000 2.054 734 L HA -0.320 4.039 4.340 0.031 0.000 0.220 734 L C 2.078 178.739 176.870 -0.349 0.000 1.081 734 L CA 2.078 56.745 54.840 -0.288 0.000 0.780 734 L CB -1.106 40.738 42.059 -0.359 0.000 0.893 734 L HN 0.448 nan 8.230 nan 0.000 0.438 735 Q N -1.726 117.830 119.800 -0.408 0.000 2.096 735 Q HA -0.252 4.107 4.340 0.031 0.000 0.204 735 Q C 2.187 178.103 176.000 -0.139 0.000 0.982 735 Q CA 2.461 58.057 55.803 -0.345 0.000 0.850 735 Q CB -0.470 28.022 28.738 -0.410 0.000 0.901 735 Q HN 0.694 nan 8.270 nan 0.000 0.422 736 Y N -0.429 119.839 120.300 -0.053 0.000 2.220 736 Y HA -0.246 4.322 4.550 0.031 0.000 0.291 736 Y C 2.904 178.880 175.900 0.128 0.000 1.129 736 Y CA 0.210 58.350 58.100 0.067 0.000 1.161 736 Y CB -0.459 38.074 38.460 0.123 0.000 0.997 736 Y HN 0.316 nan 8.280 nan 0.000 0.522 737 C N 1.182 120.673 119.300 0.319 0.000 2.398 737 C HA -0.227 4.252 4.460 0.031 0.000 0.276 737 C C 2.469 177.684 174.990 0.375 0.000 1.222 737 C CA 1.247 60.506 59.018 0.401 0.000 1.746 737 C CB -1.326 26.561 27.740 0.246 0.000 2.039 737 C HN 0.533 nan 8.230 nan 0.000 0.470 738 I N 0.659 121.311 120.570 0.137 0.000 2.226 738 I HA -0.137 4.051 4.170 0.031 0.000 0.245 738 I C 2.634 178.821 176.117 0.117 0.000 1.100 738 I CA 2.038 63.432 61.300 0.157 0.000 1.374 738 I CB -0.646 37.293 38.000 -0.102 0.000 1.057 738 I HN 0.399 nan 8.210 nan 0.000 0.413 739 E N 0.688 120.844 120.200 -0.073 0.000 2.077 739 E HA -0.231 4.138 4.350 0.031 0.000 0.193 739 E C 1.979 178.494 176.600 -0.142 0.000 0.989 739 E CA 1.689 57.905 56.400 -0.306 0.000 0.800 739 E CB -0.383 28.804 29.700 -0.855 0.000 0.746 739 E HN 0.458 nan 8.360 nan 0.000 0.452 740 W N 0.367 121.753 121.300 0.142 0.000 2.363 740 W HA -0.054 4.627 4.660 0.034 0.000 0.296 740 W C 2.403 178.974 176.519 0.087 0.000 1.212 740 W CA 0.766 58.229 57.345 0.197 0.000 1.260 740 W CB -0.282 29.345 29.460 0.277 0.000 1.131 740 W HN 0.164 nan 8.180 nan 0.000 0.530 741 A N 0.522 123.522 122.820 0.300 0.000 1.930 741 A HA -0.074 4.265 4.320 0.031 0.000 0.217 741 A C 2.035 179.582 177.584 -0.061 0.000 1.175 741 A CA 2.105 54.184 52.037 0.070 0.000 0.627 741 A CB -1.181 17.924 19.000 0.175 0.000 0.815 741 A HN 0.202 nan 8.150 nan 0.000 0.443 742 A N -0.068 122.760 122.820 0.013 0.000 1.877 742 A HA -0.150 4.188 4.320 0.031 0.000 0.216 742 A C 2.266 179.787 177.584 -0.105 0.000 1.186 742 A CA 1.478 53.487 52.037 -0.048 0.000 0.620 742 A CB -0.453 18.526 19.000 -0.035 0.000 0.822 742 A HN 0.549 nan 8.150 nan 0.000 0.443 743 R N -1.177 119.299 120.500 -0.039 0.000 2.070 743 R HA -0.090 4.269 4.340 0.031 0.000 0.233 743 R C 2.049 178.279 176.300 -0.117 0.000 1.137 743 R CA 1.519 57.618 56.100 -0.002 0.000 0.945 743 R CB -0.574 29.822 30.300 0.159 0.000 0.845 743 R HN 0.516 nan 8.270 nan 0.000 0.430 744 I N 1.014 121.432 120.570 -0.253 0.000 2.394 744 I HA -0.196 3.992 4.170 0.031 0.000 0.251 744 I C 1.783 177.302 176.117 -0.996 0.000 1.136 744 I CA 1.442 62.230 61.300 -0.854 0.000 1.425 744 I CB -0.115 37.096 38.000 -1.315 0.000 1.079 744 I HN -0.007 nan 8.210 nan 0.000 0.425 745 S N 0.248 115.471 115.700 -0.795 0.000 2.356 745 S HA -0.234 4.254 4.470 0.031 0.000 0.223 745 S C 1.921 175.864 174.600 -1.096 0.000 1.032 745 S CA 1.576 59.144 58.200 -1.053 0.000 1.005 745 S CB -0.408 62.302 63.200 -0.816 0.000 0.867 745 S HN 0.561 nan 8.310 nan 0.000 0.449 746 E N 1.634 121.520 120.200 -0.522 0.000 2.110 746 E HA -0.171 4.197 4.350 0.031 0.000 0.193 746 E C 1.921 178.442 176.600 -0.131 0.000 0.988 746 E CA 1.563 57.859 56.400 -0.173 0.000 0.804 746 E CB -0.312 29.364 29.700 -0.040 0.000 0.745 746 E HN 0.610 nan 8.360 nan 0.000 0.458 747 E N -1.045 119.024 120.200 -0.217 0.000 2.051 747 E HA -0.202 4.166 4.350 0.031 0.000 0.192 747 E C 2.017 178.615 176.600 -0.004 0.000 0.991 747 E CA 1.259 57.595 56.400 -0.107 0.000 0.799 747 E CB -0.298 29.312 29.700 -0.150 0.000 0.748 747 E HN 0.541 nan 8.360 nan 0.000 0.449 748 Y N -1.005 119.138 120.300 -0.261 0.000 2.200 748 Y HA -0.217 4.351 4.550 0.030 0.000 0.290 748 Y C 2.169 178.078 175.900 0.016 0.000 1.137 748 Y CA 0.100 58.093 58.100 -0.178 0.000 1.163 748 Y CB -0.055 38.176 38.460 -0.381 0.000 0.988 748 Y HN 0.124 nan 8.280 nan 0.000 0.518 749 F N 0.064 120.086 119.950 0.120 0.000 2.134 749 F HA -0.244 4.302 4.527 0.032 0.000 0.299 749 F C 2.567 178.407 175.800 0.067 0.000 1.097 749 F CA 1.009 59.059 58.000 0.083 0.000 1.264 749 F CB -1.331 37.690 39.000 0.036 0.000 1.001 749 F HN -0.113 nan 8.300 nan 0.000 0.479 750 S N -0.514 115.326 115.700 0.233 0.000 2.370 750 S HA -0.285 4.204 4.470 0.031 0.000 0.226 750 S C 2.036 176.691 174.600 0.091 0.000 1.033 750 S CA 1.449 59.727 58.200 0.130 0.000 1.011 750 S CB -0.517 62.730 63.200 0.077 0.000 0.852 750 S HN 0.489 nan 8.310 nan 0.000 0.457 751 Q N 0.606 120.448 119.800 0.071 0.000 2.050 751 Q HA -0.148 4.211 4.340 0.031 0.000 0.202 751 Q C 1.955 178.029 176.000 0.122 0.000 0.980 751 Q CA 1.800 57.601 55.803 -0.002 0.000 0.840 751 Q CB -0.357 28.364 28.738 -0.028 0.000 0.898 751 Q HN 0.463 nan 8.270 nan 0.000 0.424 752 T N 1.296 115.953 114.554 0.171 0.000 2.720 752 T HA -0.147 4.221 4.350 0.031 0.000 0.268 752 T C 1.115 175.900 174.700 0.142 0.000 1.037 752 T CA 1.432 63.636 62.100 0.174 0.000 1.144 752 T CB -0.339 68.656 68.868 0.213 0.000 0.864 752 T HN 0.377 nan 8.240 nan 0.000 0.444 753 D N 0.701 121.179 120.400 0.130 0.000 2.144 753 D HA -0.070 4.588 4.640 0.031 0.000 0.199 753 D C 2.132 178.496 176.300 0.106 0.000 0.984 753 D CA 0.876 54.935 54.000 0.097 0.000 0.834 753 D CB -0.234 40.616 40.800 0.083 0.000 0.955 753 D HN 0.499 nan 8.370 nan 0.000 0.465 754 E N 0.559 120.837 120.200 0.130 0.000 2.107 754 E HA -0.139 4.230 4.350 0.031 0.000 0.191 754 E C 1.716 178.444 176.600 0.213 0.000 0.982 754 E CA 0.576 57.077 56.400 0.168 0.000 0.809 754 E CB 0.231 30.045 29.700 0.190 0.000 0.756 754 E HN 0.320 nan 8.360 nan 0.000 0.459 755 E N 0.603 120.951 120.200 0.248 0.000 2.031 755 E HA -0.199 4.169 4.350 0.031 0.000 0.193 755 E C 2.104 178.768 176.600 0.106 0.000 0.994 755 E CA 1.139 57.660 56.400 0.202 0.000 0.800 755 E CB -0.019 29.803 29.700 0.203 0.000 0.752 755 E HN 0.145 nan 8.360 nan 0.000 0.447 756 K N 0.765 121.221 120.400 0.093 0.000 2.147 756 K HA -0.191 4.147 4.320 0.031 0.000 0.205 756 K C 2.296 178.928 176.600 0.052 0.000 1.049 756 K CA 1.010 57.333 56.287 0.060 0.000 0.936 756 K CB -0.074 32.458 32.500 0.053 0.000 0.722 756 K HN 0.146 nan 8.250 nan 0.000 0.446 757 Q N 1.399 121.239 119.800 0.066 0.000 1.941 757 Q HA -0.199 4.160 4.340 0.031 0.000 0.201 757 Q C 1.926 177.955 176.000 0.048 0.000 0.982 757 Q CA 1.508 57.345 55.803 0.056 0.000 0.839 757 Q CB 0.036 28.815 28.738 0.068 0.000 0.904 757 Q HN 0.316 nan 8.270 nan 0.000 0.427 758 Q N -0.934 118.901 119.800 0.059 0.000 2.439 758 Q HA -0.071 4.288 4.340 0.031 0.000 0.211 758 Q C 0.933 176.942 176.000 0.015 0.000 0.978 758 Q CA 0.668 56.492 55.803 0.036 0.000 0.897 758 Q CB 0.056 28.815 28.738 0.035 0.000 0.956 758 Q HN 0.780 nan 8.270 nan 0.000 0.483 759 G N 0.459 109.272 108.800 0.021 0.000 2.179 759 G HA2 -0.283 3.695 3.960 0.031 0.000 0.260 759 G HA3 -0.283 3.695 3.960 0.031 0.000 0.260 759 G C 0.170 175.068 174.900 -0.003 0.000 0.977 759 G CA -0.040 45.065 45.100 0.009 0.000 0.641 759 G HN 0.252 nan 8.290 nan 0.000 0.533 760 L N 2.309 123.524 121.223 -0.013 0.000 2.483 760 L HA 0.272 4.630 4.340 0.031 0.000 0.275 760 L C -0.915 175.945 176.870 -0.016 0.000 1.220 760 L CA -1.387 53.426 54.840 -0.045 0.000 0.833 760 L CB 0.006 41.999 42.059 -0.110 0.000 1.102 760 L HN 0.056 nan 8.230 nan 0.000 0.490 761 P HA 0.011 nan 4.420 nan 0.000 0.268 761 P C -0.717 176.592 177.300 0.014 0.000 1.205 761 P CA -0.190 62.905 63.100 -0.008 0.000 0.771 761 P CB 0.757 32.446 31.700 -0.018 0.000 0.858 762 V N 4.777 124.704 119.914 0.021 0.000 2.372 762 V HA -0.010 4.128 4.120 0.031 0.000 0.261 762 V C 1.966 178.070 176.094 0.016 0.000 1.055 762 V CA -0.022 62.301 62.300 0.037 0.000 0.930 762 V CB 0.553 32.396 31.823 0.033 0.000 1.031 762 V HN 0.491 nan 8.190 nan 0.000 0.479 763 V N 2.588 122.518 119.914 0.027 0.000 2.591 763 V HA 0.098 4.236 4.120 0.031 0.000 0.249 763 V C 1.035 177.095 176.094 -0.056 0.000 1.053 763 V CA 1.109 63.407 62.300 -0.003 0.000 1.068 763 V CB -0.414 31.422 31.823 0.022 0.000 0.689 763 V HN 0.713 nan 8.190 nan 0.000 0.462 764 M N 2.107 121.672 119.600 -0.058 0.000 2.999 764 M HA 0.360 4.858 4.480 0.031 0.000 0.206 764 M C -1.645 174.587 176.300 -0.114 0.000 1.111 764 M CA -1.495 53.705 55.300 -0.167 0.000 0.946 764 M CB 1.201 33.720 32.600 -0.136 0.000 1.330 764 M HN 0.097 nan 8.290 nan 0.000 0.533 765 P HA -0.195 nan 4.420 nan 0.000 0.217 765 P C 1.291 178.564 177.300 -0.045 0.000 1.148 765 P CA 1.573 64.642 63.100 -0.051 0.000 0.834 765 P CB -0.178 31.488 31.700 -0.057 0.000 0.783 766 V N -4.534 115.292 119.914 -0.147 0.000 2.719 766 V HA 0.031 4.169 4.120 0.031 0.000 0.252 766 V C 1.628 177.815 176.094 0.153 0.000 1.065 766 V CA 0.753 63.002 62.300 -0.086 0.000 1.086 766 V CB -1.879 29.809 31.823 -0.224 0.000 0.700 766 V HN -0.099 nan 8.190 nan 0.000 0.467 767 F N 2.283 122.295 119.950 0.103 0.000 2.669 767 F HA 0.409 4.953 4.527 0.029 0.000 0.353 767 F C 0.536 176.542 175.800 0.343 0.000 1.192 767 F CA -0.549 57.593 58.000 0.237 0.000 1.317 767 F CB 0.023 39.095 39.000 0.120 0.000 1.652 767 F HN 0.182 nan 8.300 nan 0.000 0.608 768 D N 1.875 122.506 120.400 0.384 0.000 2.308 768 D HA 0.109 4.767 4.640 0.031 0.000 0.242 768 D C 1.177 177.308 176.300 -0.282 0.000 1.059 768 D CA -0.597 53.472 54.000 0.115 0.000 0.830 768 D CB 1.311 42.141 40.800 0.049 0.000 1.161 768 D HN 0.456 nan 8.370 nan 0.000 0.494 769 R N 2.914 122.961 120.500 -0.756 0.000 2.249 769 R HA -0.056 4.302 4.340 0.031 0.000 0.230 769 R C 0.311 176.288 176.300 -0.539 0.000 1.121 769 R CA 0.956 56.279 56.100 -1.295 0.000 0.997 769 R CB -0.114 29.611 30.300 -0.957 0.000 0.867 769 R HN 0.200 nan 8.270 nan 0.000 0.465 770 N N 0.281 118.811 118.700 -0.284 0.000 2.336 770 N HA -0.018 4.740 4.740 0.031 0.000 0.189 770 N C 0.428 175.881 175.510 -0.096 0.000 1.113 770 N CA 1.325 54.284 53.050 -0.152 0.000 0.858 770 N CB 1.173 39.604 38.487 -0.092 0.000 0.970 770 N HN 0.578 nan 8.380 nan 0.000 0.471 771 T N -4.738 109.764 114.554 -0.088 0.000 3.123 771 T HA 0.097 4.466 4.350 0.031 0.000 0.266 771 T C 0.591 175.302 174.700 0.019 0.000 0.873 771 T CA -0.372 61.714 62.100 -0.023 0.000 0.854 771 T CB -0.514 68.353 68.868 -0.001 0.000 1.254 771 T HN 0.095 nan 8.240 nan 0.000 0.570 772 C N 3.462 122.786 119.300 0.039 0.000 2.514 772 C HA 0.749 5.228 4.460 0.031 0.000 0.392 772 C C 0.895 175.972 174.990 0.145 0.000 1.294 772 C CA -0.255 58.860 59.018 0.162 0.000 1.957 772 C CB -0.200 27.775 27.740 0.391 0.000 2.541 772 C HN 0.598 nan 8.230 nan 0.000 0.569 773 S N 5.607 121.384 115.700 0.128 0.000 2.410 773 S HA 0.341 4.830 4.470 0.031 0.000 0.304 773 S C 1.046 175.686 174.600 0.066 0.000 1.095 773 S CA -0.683 57.570 58.200 0.088 0.000 1.089 773 S CB 0.156 63.391 63.200 0.059 0.000 0.968 773 S HN 0.745 nan 8.310 nan 0.000 0.480 774 I N 6.474 127.075 120.570 0.052 0.000 2.208 774 I HA -0.076 4.113 4.170 0.031 0.000 0.245 774 I C -0.450 175.489 176.117 -0.297 0.000 1.097 774 I CA 0.886 62.132 61.300 -0.091 0.000 1.363 774 I CB -1.031 36.933 38.000 -0.060 0.000 1.051 774 I HN 0.543 nan 8.210 nan 0.000 0.413 775 P HA -0.170 nan 4.420 nan 0.000 0.215 775 P C 1.378 178.552 177.300 -0.209 0.000 1.157 775 P CA 1.607 64.551 63.100 -0.261 0.000 0.863 775 P CB -0.102 31.704 31.700 0.178 0.000 0.787 776 K N -0.081 120.282 120.400 -0.062 0.000 2.097 776 K HA -0.041 4.297 4.320 0.031 0.000 0.206 776 K C 2.472 179.078 176.600 0.011 0.000 1.049 776 K CA 1.448 57.731 56.287 -0.007 0.000 0.933 776 K CB -0.428 32.094 32.500 0.036 0.000 0.717 776 K HN 0.054 nan 8.250 nan 0.000 0.442 777 S N 1.032 116.736 115.700 0.007 0.000 2.368 777 S HA -0.136 4.353 4.470 0.031 0.000 0.225 777 S C 1.890 176.521 174.600 0.052 0.000 1.030 777 S CA 1.066 59.326 58.200 0.100 0.000 0.999 777 S CB -0.107 63.172 63.200 0.132 0.000 0.844 777 S HN 0.262 nan 8.310 nan 0.000 0.459 778 Q N 0.778 120.455 119.800 -0.206 0.000 2.084 778 Q HA 0.041 4.400 4.340 0.031 0.000 0.202 778 Q C 2.210 178.252 176.000 0.070 0.000 0.978 778 Q CA 1.013 56.681 55.803 -0.224 0.000 0.844 778 Q CB -0.548 27.606 28.738 -0.973 0.000 0.898 778 Q HN 0.546 nan 8.270 nan 0.000 0.426 779 I N 0.403 120.980 120.570 0.013 0.000 2.208 779 I HA -0.278 3.910 4.170 0.031 0.000 0.245 779 I C 2.236 178.568 176.117 0.359 0.000 1.097 779 I CA 0.991 62.429 61.300 0.230 0.000 1.363 779 I CB -0.197 37.834 38.000 0.053 0.000 1.051 779 I HN 0.071 nan 8.210 nan 0.000 0.413 780 S N 0.518 116.384 115.700 0.276 0.000 2.368 780 S HA -0.185 4.304 4.470 0.031 0.000 0.225 780 S C 1.843 176.691 174.600 0.413 0.000 1.030 780 S CA 1.274 59.656 58.200 0.303 0.000 0.999 780 S CB -0.422 62.918 63.200 0.234 0.000 0.844 780 S HN 0.398 nan 8.310 nan 0.000 0.459 781 F N 2.511 122.640 119.950 0.299 0.000 2.069 781 F HA -0.123 4.421 4.527 0.028 0.000 0.298 781 F C 1.878 177.948 175.800 0.449 0.000 1.113 781 F CA 1.247 59.492 58.000 0.408 0.000 1.214 781 F CB -0.593 38.559 39.000 0.252 0.000 0.978 781 F HN 0.120 nan 8.300 nan 0.000 0.474 782 I N 0.131 120.895 120.570 0.323 0.000 2.208 782 I HA -0.318 3.870 4.170 0.031 0.000 0.245 782 I C 2.091 178.304 176.117 0.159 0.000 1.097 782 I CA 1.720 63.144 61.300 0.207 0.000 1.363 782 I CB -0.655 37.589 38.000 0.406 0.000 1.051 782 I HN 0.139 nan 8.210 nan 0.000 0.413 783 D N -0.289 120.259 120.400 0.245 0.000 2.178 783 D HA -0.195 4.463 4.640 0.031 0.000 0.202 783 D C 1.919 178.297 176.300 0.130 0.000 0.974 783 D CA 1.330 55.430 54.000 0.166 0.000 0.841 783 D CB -0.025 40.919 40.800 0.239 0.000 0.953 783 D HN 0.378 nan 8.370 nan 0.000 0.478 784 Y N -0.844 119.466 120.300 0.018 0.000 2.269 784 Y HA -0.085 4.482 4.550 0.028 0.000 0.294 784 Y C 1.516 177.233 175.900 -0.305 0.000 1.120 784 Y CA 1.359 59.358 58.100 -0.168 0.000 1.159 784 Y CB 0.096 38.390 38.460 -0.277 0.000 1.024 784 Y HN -0.157 nan 8.280 nan 0.000 0.532 785 F N -2.057 117.891 119.950 -0.002 0.000 2.532 785 F HA 0.056 4.599 4.527 0.028 0.000 0.278 785 F C 1.932 177.658 175.800 -0.123 0.000 0.975 785 F CA -0.074 57.799 58.000 -0.212 0.000 1.292 785 F CB -0.600 38.053 39.000 -0.578 0.000 1.112 785 F HN -0.220 nan 8.300 nan 0.000 0.703 786 I N 0.649 121.243 120.570 0.040 0.000 2.127 786 I HA -0.256 3.932 4.170 0.031 0.000 0.241 786 I C 2.253 178.538 176.117 0.280 0.000 1.075 786 I CA 1.753 63.169 61.300 0.193 0.000 1.334 786 I CB -1.994 36.060 38.000 0.091 0.000 1.040 786 I HN 0.187 nan 8.210 nan 0.000 0.405 787 T N 1.262 115.900 114.554 0.141 0.000 2.607 787 T HA -0.211 4.158 4.350 0.031 0.000 0.267 787 T C 1.562 176.345 174.700 0.138 0.000 1.049 787 T CA 2.021 64.184 62.100 0.104 0.000 1.162 787 T CB -0.315 68.555 68.868 0.003 0.000 0.863 787 T HN 0.325 nan 8.240 nan 0.000 0.424 788 D N 0.435 120.905 120.400 0.116 0.000 2.144 788 D HA -0.009 4.650 4.640 0.031 0.000 0.200 788 D C 2.014 178.387 176.300 0.122 0.000 0.978 788 D CA 0.697 54.763 54.000 0.110 0.000 0.833 788 D CB -0.371 40.487 40.800 0.097 0.000 0.961 788 D HN 0.347 nan 8.370 nan 0.000 0.470 789 M N -0.501 119.175 119.600 0.126 0.000 2.099 789 M HA -0.156 4.342 4.480 0.031 0.000 0.262 789 M C 1.718 177.974 176.300 -0.073 0.000 1.067 789 M CA 1.415 56.711 55.300 -0.007 0.000 1.124 789 M CB -0.083 32.494 32.600 -0.038 0.000 1.353 789 M HN -0.136 nan 8.290 nan 0.000 0.410 790 F N 0.676 120.684 119.950 0.097 0.000 2.325 790 F HA -0.181 4.366 4.527 0.033 0.000 0.299 790 F C 2.299 178.185 175.800 0.145 0.000 1.090 790 F CA 1.415 59.502 58.000 0.144 0.000 1.392 790 F CB -0.566 38.517 39.000 0.138 0.000 1.053 790 F HN 0.329 nan 8.300 nan 0.000 0.521 791 D N 0.607 121.155 120.400 0.247 0.000 2.092 791 D HA -0.199 4.459 4.640 0.031 0.000 0.193 791 D C 2.274 178.679 176.300 0.175 0.000 0.994 791 D CA 1.563 55.667 54.000 0.174 0.000 0.828 791 D CB -0.173 40.703 40.800 0.126 0.000 0.963 791 D HN 0.220 nan 8.370 nan 0.000 0.450 792 A N 0.647 123.578 122.820 0.186 0.000 1.898 792 A HA -0.146 4.193 4.320 0.031 0.000 0.216 792 A C 2.406 180.224 177.584 0.389 0.000 1.181 792 A CA 1.270 53.468 52.037 0.269 0.000 0.620 792 A CB -1.452 17.725 19.000 0.295 0.000 0.819 792 A HN 0.625 nan 8.150 nan 0.000 0.442 793 W N 0.672 121.953 121.300 -0.032 0.000 2.381 793 W HA -0.203 4.479 4.660 0.037 0.000 0.301 793 W C 1.737 178.270 176.519 0.025 0.000 1.205 793 W CA 1.780 59.048 57.345 -0.128 0.000 1.285 793 W CB -0.121 29.064 29.460 -0.459 0.000 1.133 793 W HN 0.556 nan 8.180 nan 0.000 0.521 794 D N 0.488 120.956 120.400 0.114 0.000 2.117 794 D HA -0.195 4.464 4.640 0.031 0.000 0.197 794 D C 2.230 178.522 176.300 -0.012 0.000 0.987 794 D CA 2.428 56.431 54.000 0.005 0.000 0.829 794 D CB -0.500 40.359 40.800 0.099 0.000 0.961 794 D HN 0.035 nan 8.370 nan 0.000 0.460 795 A N -0.727 122.141 122.820 0.081 0.000 1.978 795 A HA -0.119 4.219 4.320 0.031 0.000 0.220 795 A C 2.120 179.759 177.584 0.093 0.000 1.170 795 A CA 1.365 53.451 52.037 0.082 0.000 0.636 795 A CB -1.036 18.035 19.000 0.119 0.000 0.810 795 A HN 0.459 nan 8.150 nan 0.000 0.448 796 F N -0.285 119.631 119.950 -0.056 0.000 2.317 796 F HA 0.060 4.607 4.527 0.033 0.000 0.293 796 F C 1.884 177.529 175.800 -0.259 0.000 1.085 796 F CA 1.479 59.418 58.000 -0.101 0.000 1.390 796 F CB 0.246 39.300 39.000 0.089 0.000 1.077 796 F HN 0.002 nan 8.300 nan 0.000 0.517 797 V N -0.842 118.750 119.914 -0.536 0.000 3.523 797 V HA 0.132 4.270 4.120 0.031 0.000 0.255 797 V C -0.466 175.379 176.094 -0.416 0.000 1.226 797 V CA 0.706 62.591 62.300 -0.692 0.000 1.092 797 V CB -0.443 30.779 31.823 -1.001 0.000 0.817 797 V HN 0.328 nan 8.190 nan 0.000 0.458 798 D N 0.640 120.871 120.400 -0.281 0.000 4.494 798 D HA -0.152 4.507 4.640 0.031 0.000 0.243 798 D C -0.686 175.534 176.300 -0.132 0.000 1.082 798 D CA 0.404 54.305 54.000 -0.165 0.000 1.170 798 D CB -1.088 39.620 40.800 -0.154 0.000 0.792 798 D HN 0.380 nan 8.370 nan 0.000 0.376 799 L N 4.840 126.016 121.223 -0.079 0.000 2.732 799 L HA 0.304 4.662 4.340 0.031 0.000 0.246 799 L C -1.069 175.797 176.870 -0.007 0.000 1.407 799 L CA -1.355 53.474 54.840 -0.019 0.000 0.861 799 L CB 1.153 43.222 42.059 0.018 0.000 1.161 799 L HN 0.170 nan 8.230 nan 0.000 0.510 800 P HA -0.181 nan 4.420 nan 0.000 0.216 800 P C 0.492 177.780 177.300 -0.020 0.000 1.150 800 P CA 1.305 64.400 63.100 -0.008 0.000 0.837 800 P CB 0.503 32.199 31.700 -0.006 0.000 0.786 801 D N -0.094 120.294 120.400 -0.019 0.000 2.097 801 D HA -0.112 4.546 4.640 0.031 0.000 0.195 801 D C 2.165 178.439 176.300 -0.043 0.000 0.989 801 D CA 0.947 54.930 54.000 -0.028 0.000 0.827 801 D CB -0.898 39.928 40.800 0.044 0.000 0.966 801 D HN 0.106 nan 8.370 nan 0.000 0.456 802 L N 0.349 121.468 121.223 -0.173 0.000 2.017 802 L HA -0.135 4.224 4.340 0.031 0.000 0.208 802 L C 2.376 179.254 176.870 0.014 0.000 1.073 802 L CA 1.164 55.915 54.840 -0.149 0.000 0.745 802 L CB -0.478 41.426 42.059 -0.258 0.000 0.894 802 L HN 0.043 nan 8.230 nan 0.000 0.432 803 M N -1.382 118.226 119.600 0.014 0.000 2.229 803 M HA -0.179 4.319 4.480 0.031 0.000 0.264 803 M C 2.286 178.608 176.300 0.037 0.000 1.063 803 M CA 1.322 56.646 55.300 0.039 0.000 1.114 803 M CB -1.132 31.497 32.600 0.047 0.000 1.387 803 M HN 0.274 nan 8.290 nan 0.000 0.420 804 Q N -0.095 119.704 119.800 -0.002 0.000 2.083 804 Q HA -0.122 4.236 4.340 0.031 0.000 0.198 804 Q C 2.028 178.023 176.000 -0.009 0.000 0.969 804 Q CA 1.635 57.417 55.803 -0.035 0.000 0.838 804 Q CB -0.261 28.408 28.738 -0.114 0.000 0.900 804 Q HN 0.493 nan 8.270 nan 0.000 0.436 805 H N -0.415 118.706 119.070 0.084 0.000 2.353 805 H HA -0.103 4.472 4.556 0.031 0.000 0.300 805 H C 1.907 177.308 175.328 0.121 0.000 1.090 805 H CA 1.532 57.648 56.048 0.114 0.000 1.327 805 H CB -0.295 29.579 29.762 0.187 0.000 1.383 805 H HN 0.274 nan 8.280 nan 0.000 0.508 806 L N 1.369 122.727 121.223 0.226 0.000 2.042 806 L HA -0.167 4.192 4.340 0.031 0.000 0.210 806 L C 1.994 178.994 176.870 0.216 0.000 1.076 806 L CA 2.048 56.999 54.840 0.184 0.000 0.749 806 L CB -0.682 41.419 42.059 0.071 0.000 0.893 806 L HN 0.107 nan 8.230 nan 0.000 0.432 807 D N -1.100 119.398 120.400 0.163 0.000 2.097 807 D HA -0.232 4.427 4.640 0.031 0.000 0.197 807 D C 2.026 178.463 176.300 0.229 0.000 0.984 807 D CA 1.318 55.427 54.000 0.182 0.000 0.826 807 D CB -0.148 40.719 40.800 0.111 0.000 0.973 807 D HN 0.429 nan 8.370 nan 0.000 0.460 808 N N -0.025 118.777 118.700 0.171 0.000 2.104 808 N HA -0.159 4.599 4.740 0.031 0.000 0.190 808 N C 1.396 177.003 175.510 0.163 0.000 1.024 808 N CA 1.514 54.652 53.050 0.146 0.000 0.853 808 N CB -0.247 38.307 38.487 0.111 0.000 1.008 808 N HN 0.116 nan 8.380 nan 0.000 0.424 809 N N -0.250 118.561 118.700 0.184 0.000 2.142 809 N HA -0.134 4.625 4.740 0.031 0.000 0.186 809 N C 1.453 177.107 175.510 0.241 0.000 1.023 809 N CA 0.687 53.810 53.050 0.122 0.000 0.852 809 N CB -0.749 37.854 38.487 0.194 0.000 0.998 809 N HN 0.294 nan 8.380 nan 0.000 0.424 810 F N 2.107 122.207 119.950 0.250 0.000 2.126 810 F HA -0.125 4.420 4.527 0.031 0.000 0.299 810 F C 2.002 177.951 175.800 0.249 0.000 1.096 810 F CA 1.463 59.659 58.000 0.327 0.000 1.255 810 F CB 0.007 39.152 39.000 0.242 0.000 0.997 810 F HN -0.060 nan 8.300 nan 0.000 0.479 811 K N -1.355 119.200 120.400 0.257 0.000 2.097 811 K HA -0.224 4.114 4.320 0.031 0.000 0.205 811 K C 2.011 178.632 176.600 0.035 0.000 1.050 811 K CA 1.569 57.926 56.287 0.118 0.000 0.938 811 K CB -0.618 31.971 32.500 0.148 0.000 0.718 811 K HN 0.385 nan 8.250 nan 0.000 0.442 812 Y N 0.121 120.369 120.300 -0.087 0.000 2.145 812 Y HA -0.262 4.306 4.550 0.030 0.000 0.286 812 Y C 1.661 177.468 175.900 -0.155 0.000 1.145 812 Y CA 1.555 59.538 58.100 -0.196 0.000 1.148 812 Y CB -0.397 37.831 38.460 -0.387 0.000 0.981 812 Y HN 0.101 nan 8.280 nan 0.000 0.507 813 W N 0.769 122.050 121.300 -0.032 0.000 2.363 813 W HA -0.167 4.512 4.660 0.032 0.000 0.296 813 W C 2.307 178.686 176.519 -0.233 0.000 1.212 813 W CA 0.709 57.974 57.345 -0.134 0.000 1.260 813 W CB -0.100 29.345 29.460 -0.026 0.000 1.131 813 W HN -0.154 nan 8.180 nan 0.000 0.530 814 K N -0.127 120.240 120.400 -0.055 0.000 2.097 814 K HA -0.043 4.295 4.320 0.031 0.000 0.205 814 K C 2.128 178.671 176.600 -0.095 0.000 1.050 814 K CA 1.430 57.645 56.287 -0.121 0.000 0.938 814 K CB -1.100 31.291 32.500 -0.181 0.000 0.718 814 K HN 0.276 nan 8.250 nan 0.000 0.442 815 G N 0.571 109.289 108.800 -0.137 0.000 2.744 815 G HA2 -0.089 3.890 3.960 0.031 0.000 0.211 815 G HA3 -0.089 3.890 3.960 0.031 0.000 0.211 815 G C 1.378 176.168 174.900 -0.183 0.000 1.143 815 G CA -0.025 44.988 45.100 -0.145 0.000 0.788 815 G HN 0.148 nan 8.290 nan 0.000 0.534 816 L N -0.158 120.938 121.223 -0.212 0.000 2.446 816 L HA 0.054 4.412 4.340 0.031 0.000 0.219 816 L C 2.319 179.151 176.870 -0.063 0.000 1.116 816 L CA 0.231 54.970 54.840 -0.167 0.000 0.844 816 L CB -0.080 41.886 42.059 -0.155 0.000 0.970 816 L HN 0.160 nan 8.230 nan 0.000 0.457 817 D N 1.636 122.010 120.400 -0.043 0.000 2.133 817 D HA -0.279 4.379 4.640 0.031 0.000 0.192 817 D C 0.672 176.962 176.300 -0.017 0.000 1.001 817 D CA 1.279 55.269 54.000 -0.017 0.000 0.844 817 D CB 0.082 40.873 40.800 -0.013 0.000 0.944 817 D HN 0.391 nan 8.370 nan 0.000 0.447 818 E N -0.781 119.403 120.200 -0.027 0.000 2.499 818 E HA -0.247 4.122 4.350 0.031 0.000 0.247 818 E C 0.177 176.771 176.600 -0.009 0.000 1.257 818 E CA 0.420 56.807 56.400 -0.021 0.000 0.717 818 E CB -0.894 28.791 29.700 -0.025 0.000 1.264 818 E HN 0.477 nan 8.360 nan 0.000 0.407 819 M N 0.000 119.597 119.600 -0.005 0.000 2.572 819 M HA 0.000 4.499 4.480 0.031 0.000 0.227 819 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 819 M CB 0.000 32.602 32.600 0.003 0.000 1.302 819 M HN 0.000 nan 8.290 nan 0.000 0.411