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 2v9y_1_B DATA FIRST_RESID 475 DATA SEQUENCE GLFDLKAAGF KDPLLASGTD GVGTKLKIAQ LCNKHDTIGQ DLVAMCVNDI DATA SEQUENCE LAQGAEPLFF LDYFSCGKLD LSVTEAVVAG IAKACGKAGC ALLGGETAEM DATA SEQUENCE PDMYPPGEYD LAGFAVGAME RDQKLPHLER ITEGDVVVGI ASSGLHSNGF DATA SEQUENCE SLVRKIVAKS SLQYSSPAPD GCGDQTLGDL LLTPTRIYSH SLLPVLRSGH DATA SEQUENCE VKAFAHITGG GLLENIPRVL PEKLGVDLDA QTWRIPRVFS WLQQEGHLSE DATA SEQUENCE EEMARTFNCG VGAVLVVSKE QTEQILRGIQ QHKEEAWVIG SVVARXXXXP DATA SEQUENCE RVKVKNLIES M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 475 G HA2 0.000 nan 3.960 nan 0.000 0.244 475 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 475 G C 0.000 174.854 174.900 -0.076 0.000 0.946 475 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 476 L N -0.672 120.515 121.223 -0.061 0.000 2.440 476 L HA 0.815 5.155 4.340 -0.000 0.000 0.262 476 L C -0.631 176.223 176.870 -0.027 0.000 1.072 476 L CA -0.889 53.915 54.840 -0.061 0.000 0.798 476 L CB 1.377 43.418 42.059 -0.031 0.000 1.307 476 L HN 0.491 nan 8.230 nan 0.000 0.475 477 F N -0.201 119.663 119.950 -0.143 0.000 2.578 477 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 477 F C -1.033 174.782 175.800 0.025 0.000 1.094 477 F CA -0.691 57.275 58.000 -0.057 0.000 0.923 477 F CB 1.774 40.742 39.000 -0.052 0.000 1.230 477 F HN 0.287 nan 8.300 nan 0.000 0.450 478 D N 5.822 126.027 120.400 -0.324 0.000 2.461 478 D HA 0.260 4.899 4.640 -0.000 0.000 0.240 478 D C 0.490 176.783 176.300 -0.013 0.000 1.094 478 D CA -0.127 53.804 54.000 -0.116 0.000 0.868 478 D CB 1.118 41.810 40.800 -0.180 0.000 1.062 478 D HN 0.647 nan 8.370 nan 0.000 0.530 479 L N 3.112 124.481 121.223 0.244 0.000 2.093 479 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 479 L C 2.437 179.492 176.870 0.307 0.000 1.085 479 L CA 0.818 55.887 54.840 0.381 0.000 0.755 479 L CB -0.085 42.142 42.059 0.279 0.000 0.904 479 L HN 0.355 nan 8.230 nan 0.000 0.435 480 K N 0.210 120.709 120.400 0.165 0.000 2.026 480 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 480 K C 2.175 178.817 176.600 0.070 0.000 1.048 480 K CA 1.426 57.780 56.287 0.111 0.000 0.929 480 K CB -0.128 32.411 32.500 0.065 0.000 0.713 480 K HN 0.284 nan 8.250 nan 0.000 0.439 481 A N 1.028 123.863 122.820 0.026 0.000 1.908 481 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 481 A C 2.207 179.788 177.584 -0.005 0.000 1.181 481 A CA 1.900 53.924 52.037 -0.020 0.000 0.627 481 A CB -0.765 18.186 19.000 -0.082 0.000 0.818 481 A HN 0.454 nan 8.150 nan 0.000 0.445 482 A N -1.530 121.327 122.820 0.061 0.000 2.248 482 A HA 0.349 4.669 4.320 -0.000 0.000 0.210 482 A C 1.803 179.348 177.584 -0.065 0.000 1.174 482 A CA 1.346 53.464 52.037 0.135 0.000 0.750 482 A CB -1.280 18.042 19.000 0.537 0.000 0.780 482 A HN 2.040 nan 8.150 nan 0.000 0.478 483 G N -2.092 106.686 108.800 -0.037 0.000 2.160 483 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 483 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 483 G C -0.092 174.667 174.900 -0.236 0.000 1.022 483 G CA 0.139 45.156 45.100 -0.137 0.000 0.741 483 G HN 0.349 nan 8.290 nan 0.000 0.508 484 F N -0.359 119.627 119.950 0.059 0.000 2.371 484 F HA 0.602 5.129 4.527 -0.000 0.000 0.329 484 F C 1.558 177.381 175.800 0.039 0.000 1.107 484 F CA -0.095 57.935 58.000 0.051 0.000 1.137 484 F CB 1.287 40.327 39.000 0.068 0.000 1.214 484 F HN -0.046 nan 8.300 nan 0.000 0.536 485 K N -0.168 120.363 120.400 0.218 0.000 2.353 485 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 485 K C -0.431 176.237 176.600 0.114 0.000 1.191 485 K CA 0.265 56.627 56.287 0.125 0.000 0.897 485 K CB 0.385 32.929 32.500 0.074 0.000 1.283 485 K HN 0.394 nan 8.250 nan 0.000 0.477 486 D N 1.802 122.273 120.400 0.119 0.000 2.513 486 D HA 0.169 4.809 4.640 -0.000 0.000 0.295 486 D C -2.745 173.598 176.300 0.072 0.000 1.202 486 D CA -2.206 51.842 54.000 0.080 0.000 0.849 486 D CB 0.955 41.788 40.800 0.056 0.000 1.116 486 D HN -0.076 nan 8.370 nan 0.000 0.502 487 P HA 0.209 nan 4.420 nan 0.000 0.280 487 P C -0.273 176.987 177.300 -0.066 0.000 1.244 487 P CA -0.384 62.693 63.100 -0.039 0.000 0.784 487 P CB 1.428 33.031 31.700 -0.162 0.000 0.913 488 L N 3.098 124.268 121.223 -0.088 0.000 2.343 488 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 488 L C 0.505 177.281 176.870 -0.156 0.000 1.056 488 L CA -1.032 53.752 54.840 -0.093 0.000 0.804 488 L CB 0.786 42.803 42.059 -0.069 0.000 1.203 488 L HN 0.197 nan 8.230 nan 0.000 0.440 489 L N 2.575 123.715 121.223 -0.138 0.000 2.282 489 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 489 L C 0.043 176.818 176.870 -0.159 0.000 1.033 489 L CA -0.404 54.329 54.840 -0.177 0.000 0.807 489 L CB 1.559 43.533 42.059 -0.140 0.000 1.209 489 L HN 0.653 nan 8.230 nan 0.000 0.423 490 A N 2.668 125.364 122.820 -0.207 0.000 2.324 490 A HA 0.864 5.184 4.320 -0.000 0.000 0.330 490 A C -0.276 177.157 177.584 -0.252 0.000 1.165 490 A CA -0.409 51.515 52.037 -0.189 0.000 0.813 490 A CB 1.304 20.193 19.000 -0.186 0.000 1.197 490 A HN 0.707 nan 8.150 nan 0.000 0.484 491 S N 0.206 115.784 115.700 -0.203 0.000 2.618 491 S HA 0.954 5.424 4.470 -0.000 0.000 0.277 491 S C -0.262 174.232 174.600 -0.178 0.000 1.138 491 S CA -0.269 57.752 58.200 -0.298 0.000 0.844 491 S CB 1.783 64.854 63.200 -0.215 0.000 1.127 491 S HN 2.024 nan 8.310 nan 0.000 0.474 492 G N -0.431 108.231 108.800 -0.230 0.000 2.673 492 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 492 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 492 G C -1.476 173.444 174.900 0.033 0.000 1.450 492 G CA -0.425 44.650 45.100 -0.042 0.000 0.837 492 G HN 0.825 nan 8.290 nan 0.000 0.505 493 T N -0.266 114.369 114.554 0.135 0.000 2.887 493 T HA 0.720 5.069 4.350 -0.000 0.000 0.288 493 T C -1.557 173.223 174.700 0.133 0.000 1.021 493 T CA -0.466 61.741 62.100 0.179 0.000 1.000 493 T CB 2.064 71.047 68.868 0.192 0.000 1.034 493 T HN 0.525 nan 8.240 nan 0.000 0.467 494 D N 0.239 120.726 120.400 0.145 0.000 2.671 494 D HA 0.594 5.234 4.640 -0.000 0.000 0.273 494 D C -0.687 175.698 176.300 0.141 0.000 1.264 494 D CA -0.151 53.930 54.000 0.135 0.000 0.788 494 D CB 2.067 42.954 40.800 0.144 0.000 1.324 494 D HN 0.849 nan 8.370 nan 0.000 0.424 495 G N -0.840 108.034 108.800 0.123 0.000 2.730 495 G HA2 0.473 4.433 3.960 -0.000 0.000 0.289 495 G HA3 0.473 4.433 3.960 -0.000 0.000 0.289 495 G C 0.362 175.316 174.900 0.090 0.000 1.341 495 G CA -0.348 44.822 45.100 0.115 0.000 0.932 495 G HN 0.264 nan 8.290 nan 0.000 0.481 496 V N 0.472 120.424 119.914 0.064 0.000 3.235 496 V HA 0.298 4.418 4.120 -0.000 0.000 0.259 496 V C 1.969 178.056 176.094 -0.012 0.000 1.133 496 V CA 1.578 63.883 62.300 0.009 0.000 1.128 496 V CB -0.948 30.858 31.823 -0.028 0.000 0.757 496 V HN 1.705 nan 8.190 nan 0.000 0.469 497 G N 1.312 110.130 108.800 0.031 0.000 2.598 497 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 497 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 497 G C 0.754 175.654 174.900 -0.000 0.000 1.302 497 G CA 0.524 45.651 45.100 0.046 0.000 0.903 497 G HN 0.727 nan 8.290 nan 0.000 0.575 498 T N -1.258 113.322 114.554 0.044 0.000 3.148 498 T HA 0.204 4.553 4.350 -0.000 0.000 0.253 498 T C 1.854 176.519 174.700 -0.059 0.000 1.134 498 T CA 1.511 63.629 62.100 0.030 0.000 1.051 498 T CB 0.109 69.041 68.868 0.107 0.000 0.959 498 T HN 0.806 nan 8.240 nan 0.000 0.525 499 K N 0.978 121.183 120.400 -0.325 0.000 2.160 499 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 499 K C 1.921 178.302 176.600 -0.366 0.000 1.047 499 K CA 1.158 57.010 56.287 -0.724 0.000 0.930 499 K CB -0.489 31.276 32.500 -1.224 0.000 0.720 499 K HN 0.442 nan 8.250 nan 0.000 0.450 500 L N 0.340 121.412 121.223 -0.251 0.000 2.191 500 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 500 L C 2.390 179.110 176.870 -0.250 0.000 1.103 500 L CA 1.065 55.764 54.840 -0.234 0.000 0.769 500 L CB -0.275 41.633 42.059 -0.252 0.000 0.908 500 L HN 0.142 nan 8.230 nan 0.000 0.438 501 K N 0.652 120.945 120.400 -0.178 0.000 2.057 501 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 501 K C 1.953 178.446 176.600 -0.179 0.000 1.049 501 K CA 1.233 57.441 56.287 -0.132 0.000 0.931 501 K CB -0.054 32.422 32.500 -0.039 0.000 0.714 501 K HN 0.194 nan 8.250 nan 0.000 0.440 502 I N 0.192 120.622 120.570 -0.233 0.000 2.226 502 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 502 I C 2.326 178.228 176.117 -0.358 0.000 1.100 502 I CA 1.152 62.205 61.300 -0.413 0.000 1.374 502 I CB -0.472 37.299 38.000 -0.381 0.000 1.057 502 I HN 0.174 nan 8.210 nan 0.000 0.413 503 A N 0.527 123.168 122.820 -0.300 0.000 1.908 503 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 503 A C 2.274 179.608 177.584 -0.417 0.000 1.181 503 A CA 1.863 53.684 52.037 -0.361 0.000 0.627 503 A CB -0.684 18.151 19.000 -0.275 0.000 0.818 503 A HN 0.476 nan 8.150 nan 0.000 0.445 504 Q N -0.570 119.106 119.800 -0.207 0.000 2.079 504 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 504 Q C 2.071 178.050 176.000 -0.035 0.000 0.974 504 Q CA 1.414 57.210 55.803 -0.013 0.000 0.840 504 Q CB -0.291 28.414 28.738 -0.056 0.000 0.898 504 Q HN 0.673 nan 8.270 nan 0.000 0.430 505 L N -0.629 120.532 121.223 -0.105 0.000 2.093 505 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 505 L C 2.068 178.895 176.870 -0.071 0.000 1.085 505 L CA 0.648 55.446 54.840 -0.069 0.000 0.755 505 L CB -0.151 41.855 42.059 -0.087 0.000 0.904 505 L HN 0.357 nan 8.230 nan 0.000 0.435 506 C N -0.873 118.336 119.300 -0.152 0.000 2.673 506 C HA 0.153 4.613 4.460 -0.000 0.000 0.264 506 C C 1.277 176.213 174.990 -0.090 0.000 1.304 506 C CA -0.398 58.551 59.018 -0.115 0.000 1.727 506 C CB -1.292 26.349 27.740 -0.166 0.000 1.932 506 C HN 0.737 nan 8.230 nan 0.000 0.563 507 N N 1.204 119.839 118.700 -0.108 0.000 2.727 507 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 507 N C -0.787 174.654 175.510 -0.115 0.000 1.040 507 N CA 0.755 53.788 53.050 -0.027 0.000 0.712 507 N CB -1.195 37.344 38.487 0.087 0.000 0.912 507 N HN 0.616 nan 8.380 nan 0.000 0.545 508 K N 0.663 120.834 120.400 -0.382 0.000 2.626 508 K HA 0.244 4.564 4.320 -0.000 0.000 0.223 508 K C -0.251 176.123 176.600 -0.377 0.000 0.992 508 K CA -0.632 55.503 56.287 -0.253 0.000 1.024 508 K CB 0.765 33.162 32.500 -0.171 0.000 1.225 508 K HN 0.320 nan 8.250 nan 0.000 0.498 509 H N 0.317 119.388 119.070 0.002 0.000 2.755 509 H HA 0.053 4.609 4.556 0.000 0.000 0.273 509 H C 0.198 175.503 175.328 -0.038 0.000 1.055 509 H CA 0.072 56.123 56.048 0.005 0.000 1.191 509 H CB 0.825 30.602 29.762 0.024 0.000 1.536 509 H HN 0.499 nan 8.280 nan 0.000 0.529 510 D N 0.639 121.061 120.400 0.037 0.000 2.219 510 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 510 D C 1.968 178.250 176.300 -0.029 0.000 0.970 510 D CA 1.582 55.583 54.000 0.002 0.000 0.851 510 D CB 0.109 40.905 40.800 -0.006 0.000 0.943 510 D HN 0.467 nan 8.370 nan 0.000 0.488 511 T N -2.628 111.902 114.554 -0.040 0.000 3.040 511 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 511 T C 1.666 176.325 174.700 -0.068 0.000 1.005 511 T CA -0.323 61.742 62.100 -0.057 0.000 0.906 511 T CB -0.005 68.831 68.868 -0.054 0.000 1.082 511 T HN -0.127 nan 8.240 nan 0.000 0.531 512 I N 2.987 123.523 120.570 -0.056 0.000 2.454 512 I HA 0.141 4.311 4.170 -0.000 0.000 0.254 512 I C 2.403 178.476 176.117 -0.073 0.000 1.156 512 I CA 0.824 62.092 61.300 -0.054 0.000 1.433 512 I CB -0.656 37.350 38.000 0.009 0.000 1.082 512 I HN 0.441 nan 8.210 nan 0.000 0.432 513 G N -0.946 107.798 108.800 -0.095 0.000 2.408 513 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 513 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 513 G C 1.548 176.357 174.900 -0.151 0.000 1.150 513 G CA 0.744 45.768 45.100 -0.126 0.000 0.776 513 G HN 0.485 nan 8.290 nan 0.000 0.542 514 Q N 0.257 119.975 119.800 -0.136 0.000 2.084 514 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 514 Q C 1.958 177.869 176.000 -0.149 0.000 0.978 514 Q CA 1.632 57.343 55.803 -0.153 0.000 0.844 514 Q CB -0.142 28.520 28.738 -0.127 0.000 0.898 514 Q HN 0.389 nan 8.270 nan 0.000 0.426 515 D N 0.444 120.776 120.400 -0.114 0.000 2.123 515 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 515 D C 1.981 178.242 176.300 -0.064 0.000 0.992 515 D CA 1.051 54.996 54.000 -0.091 0.000 0.833 515 D CB -0.123 40.632 40.800 -0.076 0.000 0.954 515 D HN 0.254 nan 8.370 nan 0.000 0.455 516 L N 0.865 122.053 121.223 -0.057 0.000 1.994 516 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 516 L C 2.397 179.246 176.870 -0.035 0.000 1.071 516 L CA 1.344 56.190 54.840 0.011 0.000 0.745 516 L CB -0.510 41.585 42.059 0.060 0.000 0.892 516 L HN -0.153 nan 8.230 nan 0.000 0.431 517 V N 0.083 119.840 119.914 -0.263 0.000 2.295 517 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 517 V C 2.799 178.741 176.094 -0.255 0.000 1.049 517 V CA 1.663 63.648 62.300 -0.525 0.000 1.024 517 V CB -1.338 30.067 31.823 -0.697 0.000 0.648 517 V HN 0.620 nan 8.190 nan 0.000 0.447 518 A N -0.399 122.298 122.820 -0.204 0.000 1.892 518 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 518 A C 2.243 179.767 177.584 -0.100 0.000 1.188 518 A CA 2.311 54.236 52.037 -0.186 0.000 0.631 518 A CB -0.529 18.331 19.000 -0.233 0.000 0.822 518 A HN 0.413 nan 8.150 nan 0.000 0.447 519 M N -0.442 119.167 119.600 0.014 0.000 2.080 519 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 519 M C 2.460 178.844 176.300 0.139 0.000 1.068 519 M CA 1.585 56.994 55.300 0.183 0.000 1.109 519 M CB -1.889 30.813 32.600 0.171 0.000 1.342 519 M HN 0.594 nan 8.290 nan 0.000 0.405 520 C N -0.321 119.041 119.300 0.102 0.000 2.453 520 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 520 C C 2.939 177.925 174.990 -0.007 0.000 1.262 520 C CA 0.953 60.030 59.018 0.099 0.000 1.718 520 C CB -1.295 26.592 27.740 0.245 0.000 2.031 520 C HN 0.570 nan 8.230 nan 0.000 0.480 521 V N 1.056 120.937 119.914 -0.056 0.000 2.453 521 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 521 V C 1.980 177.976 176.094 -0.164 0.000 1.048 521 V CA 2.323 64.553 62.300 -0.117 0.000 1.049 521 V CB -0.927 30.821 31.823 -0.126 0.000 0.672 521 V HN 0.400 nan 8.190 nan 0.000 0.457 522 N N 1.188 119.760 118.700 -0.214 0.000 2.166 522 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 522 N C 1.555 176.910 175.510 -0.259 0.000 1.019 522 N CA 1.840 54.675 53.050 -0.358 0.000 0.856 522 N CB -0.617 37.336 38.487 -0.889 0.000 0.993 522 N HN 0.568 nan 8.380 nan 0.000 0.426 523 D N 0.925 121.290 120.400 -0.059 0.000 2.123 523 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 523 D C 2.049 178.315 176.300 -0.057 0.000 0.992 523 D CA 0.815 54.860 54.000 0.075 0.000 0.833 523 D CB -0.180 40.691 40.800 0.119 0.000 0.954 523 D HN 0.507 nan 8.370 nan 0.000 0.455 524 I N -1.582 118.910 120.570 -0.131 0.000 2.500 524 I HA -0.062 4.108 4.170 -0.000 0.000 0.252 524 I C 2.248 178.223 176.117 -0.236 0.000 1.142 524 I CA 0.355 61.548 61.300 -0.178 0.000 1.451 524 I CB -0.294 37.577 38.000 -0.216 0.000 1.093 524 I HN -0.138 nan 8.210 nan 0.000 0.430 525 L N 2.454 123.493 121.223 -0.306 0.000 2.043 525 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 525 L C 2.693 179.145 176.870 -0.696 0.000 1.075 525 L CA 2.134 56.685 54.840 -0.481 0.000 0.752 525 L CB -0.788 40.935 42.059 -0.560 0.000 0.891 525 L HN 0.351 nan 8.230 nan 0.000 0.432 526 A N -1.444 121.010 122.820 -0.611 0.000 2.076 526 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 526 A C 2.092 179.598 177.584 -0.130 0.000 1.160 526 A CA 1.789 53.645 52.037 -0.302 0.000 0.653 526 A CB -0.506 18.594 19.000 0.167 0.000 0.801 526 A HN 0.707 nan 8.150 nan 0.000 0.455 527 Q N -1.975 117.730 119.800 -0.159 0.000 2.403 527 Q HA 0.301 4.641 4.340 -0.000 0.000 0.203 527 Q C 1.098 177.015 176.000 -0.139 0.000 0.932 527 Q CA 0.412 56.142 55.803 -0.121 0.000 0.945 527 Q CB 0.272 28.944 28.738 -0.110 0.000 1.045 527 Q HN 0.848 nan 8.270 nan 0.000 0.511 528 G N 0.163 108.860 108.800 -0.170 0.000 2.163 528 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 528 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 528 G C 0.061 174.892 174.900 -0.115 0.000 0.991 528 G CA -0.147 44.875 45.100 -0.129 0.000 0.653 528 G HN 0.466 nan 8.290 nan 0.000 0.518 529 A N 0.120 122.850 122.820 -0.151 0.000 2.310 529 A HA 0.718 5.038 4.320 -0.000 0.000 0.299 529 A C 0.299 177.811 177.584 -0.120 0.000 1.147 529 A CA 0.249 52.204 52.037 -0.136 0.000 0.818 529 A CB 0.746 19.636 19.000 -0.185 0.000 1.096 529 A HN 0.640 nan 8.150 nan 0.000 0.495 530 E N 2.992 123.164 120.200 -0.046 0.000 2.223 530 E HA 0.296 4.646 4.350 -0.000 0.000 0.282 530 E C -2.435 174.123 176.600 -0.070 0.000 1.046 530 E CA -1.829 54.568 56.400 -0.005 0.000 0.857 530 E CB 0.444 30.234 29.700 0.150 0.000 1.055 530 E HN 0.309 nan 8.360 nan 0.000 0.409 531 P HA -0.053 nan 4.420 nan 0.000 0.264 531 P C -0.214 177.013 177.300 -0.123 0.000 1.193 531 P CA 0.431 63.438 63.100 -0.154 0.000 0.763 531 P CB 0.655 32.292 31.700 -0.106 0.000 0.810 532 L N 2.865 123.913 121.223 -0.292 0.000 2.433 532 L HA 0.323 4.663 4.340 -0.000 0.000 0.200 532 L C 0.501 177.296 176.870 -0.125 0.000 1.059 532 L CA 0.445 55.093 54.840 -0.321 0.000 0.835 532 L CB -0.081 41.453 42.059 -0.875 0.000 1.076 532 L HN 0.369 nan 8.230 nan 0.000 0.481 533 F N -2.236 117.572 119.950 -0.238 0.000 2.668 533 F HA 0.646 5.173 4.527 -0.000 0.000 0.309 533 F C -1.365 174.449 175.800 0.022 0.000 1.117 533 F CA -1.745 56.215 58.000 -0.067 0.000 0.951 533 F CB 1.331 40.288 39.000 -0.071 0.000 1.323 533 F HN -0.213 nan 8.300 nan 0.000 0.451 534 F N 2.345 122.443 119.950 0.246 0.000 2.588 534 F HA 0.855 5.382 4.527 -0.000 0.000 0.310 534 F C -2.213 173.728 175.800 0.235 0.000 1.082 534 F CA -1.013 57.068 58.000 0.134 0.000 0.929 534 F CB 1.864 40.888 39.000 0.041 0.000 1.254 534 F HN 0.581 nan 8.300 nan 0.000 0.455 535 L N 4.489 125.352 121.223 -0.600 0.000 2.393 535 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 535 L C -1.396 175.108 176.870 -0.611 0.000 1.002 535 L CA -0.591 54.069 54.840 -0.301 0.000 0.818 535 L CB 2.350 44.430 42.059 0.036 0.000 1.369 535 L HN 0.663 nan 8.230 nan 0.000 0.412 536 D N -0.093 120.210 120.400 -0.162 0.000 2.671 536 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 536 D C -1.565 174.821 176.300 0.143 0.000 1.114 536 D CA -0.445 53.547 54.000 -0.012 0.000 0.858 536 D CB 2.481 43.378 40.800 0.160 0.000 1.544 536 D HN 0.347 nan 8.370 nan 0.000 0.471 537 Y N 1.445 121.774 120.300 0.048 0.000 2.328 537 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 537 Y C -1.616 174.394 175.900 0.184 0.000 0.966 537 Y CA -1.250 56.905 58.100 0.091 0.000 1.136 537 Y CB 1.148 39.640 38.460 0.052 0.000 1.170 537 Y HN 0.320 nan 8.280 nan 0.000 0.470 538 F N 6.915 126.616 119.950 -0.416 0.000 2.359 538 F HA 0.454 4.981 4.527 -0.000 0.000 0.369 538 F C -0.774 174.751 175.800 -0.459 0.000 1.084 538 F CA -1.503 56.313 58.000 -0.306 0.000 1.096 538 F CB 0.321 39.174 39.000 -0.246 0.000 1.335 538 F HN 0.458 nan 8.300 nan 0.000 0.457 539 S N 5.227 120.859 115.700 -0.113 0.000 2.489 539 S HA 0.840 5.310 4.470 -0.000 0.000 0.291 539 S C -0.236 174.088 174.600 -0.460 0.000 1.151 539 S CA -0.443 57.600 58.200 -0.262 0.000 1.082 539 S CB 1.114 64.364 63.200 0.083 0.000 1.019 539 S HN 0.870 nan 8.310 nan 0.000 0.492 540 C N 0.578 119.593 119.300 -0.475 0.000 3.241 540 C HA 0.982 5.442 4.460 -0.000 0.000 0.312 540 C C 0.837 175.716 174.990 -0.186 0.000 1.350 540 C CA -0.369 58.359 59.018 -0.483 0.000 1.415 540 C CB 0.738 28.239 27.740 -0.398 0.000 1.770 540 C HN 1.075 nan 8.230 nan 0.000 0.466 541 G N 0.300 109.072 108.800 -0.046 0.000 2.508 541 G HA2 0.488 4.448 3.960 -0.000 0.000 0.278 541 G HA3 0.488 4.448 3.960 -0.000 0.000 0.278 541 G C -0.669 174.229 174.900 -0.004 0.000 1.389 541 G CA -0.876 44.273 45.100 0.083 0.000 1.050 541 G HN 0.982 nan 8.290 nan 0.000 0.522 542 K N 0.127 120.535 120.400 0.014 0.000 2.402 542 K HA 0.253 4.573 4.320 -0.000 0.000 0.285 542 K C -0.396 176.197 176.600 -0.011 0.000 1.054 542 K CA 0.405 56.684 56.287 -0.014 0.000 1.001 542 K CB 0.370 32.870 32.500 0.000 0.000 0.946 542 K HN 0.156 nan 8.250 nan 0.000 0.473 543 L N 2.032 123.227 121.223 -0.047 0.000 2.333 543 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 543 L C -0.065 176.776 176.870 -0.048 0.000 1.010 543 L CA -1.343 53.474 54.840 -0.038 0.000 0.818 543 L CB 1.550 43.564 42.059 -0.075 0.000 1.306 543 L HN 0.497 nan 8.230 nan 0.000 0.430 544 D N 0.967 121.348 120.400 -0.032 0.000 2.443 544 D HA 0.027 4.667 4.640 -0.000 0.000 0.239 544 D C 0.863 177.130 176.300 -0.055 0.000 1.136 544 D CA -0.154 53.827 54.000 -0.032 0.000 0.879 544 D CB 1.284 42.076 40.800 -0.013 0.000 1.195 544 D HN 0.310 nan 8.370 nan 0.000 0.443 545 L N 3.281 124.476 121.223 -0.047 0.000 2.043 545 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 545 L C 2.167 179.009 176.870 -0.045 0.000 1.075 545 L CA 2.142 56.952 54.840 -0.050 0.000 0.752 545 L CB -1.016 41.021 42.059 -0.037 0.000 0.891 545 L HN 0.522 nan 8.230 nan 0.000 0.432 546 S N -2.253 113.427 115.700 -0.033 0.000 2.399 546 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 546 S C 1.949 176.522 174.600 -0.046 0.000 1.022 546 S CA 1.255 59.440 58.200 -0.025 0.000 0.983 546 S CB -1.132 62.065 63.200 -0.005 0.000 0.803 546 S HN 0.264 nan 8.310 nan 0.000 0.480 547 V N 2.218 122.078 119.914 -0.088 0.000 2.307 547 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 547 V C 2.899 178.881 176.094 -0.185 0.000 1.045 547 V CA 2.249 64.415 62.300 -0.223 0.000 1.024 547 V CB -1.482 30.153 31.823 -0.313 0.000 0.651 547 V HN 0.573 nan 8.190 nan 0.000 0.449 548 T N -0.154 114.340 114.554 -0.099 0.000 2.652 548 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 548 T C 1.797 176.515 174.700 0.030 0.000 1.039 548 T CA 1.943 64.044 62.100 0.001 0.000 1.153 548 T CB -0.290 68.519 68.868 -0.098 0.000 0.863 548 T HN 0.596 nan 8.240 nan 0.000 0.428 549 E N 1.001 121.190 120.200 -0.019 0.000 2.077 549 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 549 E C 2.574 179.158 176.600 -0.027 0.000 0.989 549 E CA 0.999 57.391 56.400 -0.014 0.000 0.800 549 E CB -0.239 29.451 29.700 -0.017 0.000 0.746 549 E HN 0.487 nan 8.360 nan 0.000 0.452 550 A N 0.998 123.795 122.820 -0.038 0.000 1.933 550 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 550 A C 2.507 180.056 177.584 -0.058 0.000 1.175 550 A CA 1.085 53.106 52.037 -0.025 0.000 0.628 550 A CB -0.587 18.427 19.000 0.023 0.000 0.814 550 A HN 0.107 nan 8.150 nan 0.000 0.444 551 V N -0.395 119.436 119.914 -0.138 0.000 2.295 551 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 551 V C 2.564 178.518 176.094 -0.234 0.000 1.049 551 V CA 2.057 64.188 62.300 -0.282 0.000 1.024 551 V CB -0.811 30.578 31.823 -0.724 0.000 0.648 551 V HN 0.372 nan 8.190 nan 0.000 0.447 552 V N 0.291 120.119 119.914 -0.143 0.000 2.358 552 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 552 V C 2.719 178.784 176.094 -0.048 0.000 1.047 552 V CA 1.839 64.098 62.300 -0.068 0.000 1.035 552 V CB -1.155 30.680 31.823 0.020 0.000 0.658 552 V HN 0.549 nan 8.190 nan 0.000 0.452 553 A N 0.671 123.466 122.820 -0.042 0.000 1.940 553 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 553 A C 2.402 179.957 177.584 -0.049 0.000 1.176 553 A CA 2.070 54.087 52.037 -0.034 0.000 0.631 553 A CB -1.175 17.810 19.000 -0.026 0.000 0.814 553 A HN 0.538 nan 8.150 nan 0.000 0.446 554 G N -0.224 108.537 108.800 -0.065 0.000 2.408 554 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 554 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 554 G C 1.507 176.345 174.900 -0.102 0.000 1.150 554 G CA 0.992 46.046 45.100 -0.077 0.000 0.776 554 G HN 0.480 nan 8.290 nan 0.000 0.542 555 I N 1.470 121.976 120.570 -0.108 0.000 2.163 555 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 555 I C 3.300 179.354 176.117 -0.105 0.000 1.085 555 I CA 1.124 62.351 61.300 -0.121 0.000 1.347 555 I CB -0.215 37.758 38.000 -0.045 0.000 1.044 555 I HN 0.235 nan 8.210 nan 0.000 0.408 556 A N 0.676 123.466 122.820 -0.051 0.000 1.908 556 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 556 A C 2.311 179.864 177.584 -0.051 0.000 1.181 556 A CA 1.838 53.857 52.037 -0.030 0.000 0.627 556 A CB -0.492 18.503 19.000 -0.009 0.000 0.818 556 A HN 0.340 nan 8.150 nan 0.000 0.445 557 K N -0.426 119.937 120.400 -0.063 0.000 2.026 557 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 557 K C 2.313 178.858 176.600 -0.092 0.000 1.048 557 K CA 1.163 57.410 56.287 -0.067 0.000 0.929 557 K CB -0.320 32.142 32.500 -0.062 0.000 0.713 557 K HN 0.436 nan 8.250 nan 0.000 0.439 558 A N 0.860 123.606 122.820 -0.124 0.000 1.930 558 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 558 A C 2.365 179.840 177.584 -0.181 0.000 1.175 558 A CA 1.352 53.291 52.037 -0.163 0.000 0.627 558 A CB -0.946 17.928 19.000 -0.209 0.000 0.815 558 A HN 0.412 nan 8.150 nan 0.000 0.443 559 C N -0.964 118.226 119.300 -0.183 0.000 2.432 559 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 559 C C 3.020 177.967 174.990 -0.073 0.000 1.249 559 C CA 0.648 59.585 59.018 -0.135 0.000 1.725 559 C CB -1.627 26.072 27.740 -0.069 0.000 2.028 559 C HN 0.704 nan 8.230 nan 0.000 0.477 560 G N 0.555 109.318 108.800 -0.062 0.000 2.476 560 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 560 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 560 G C 1.683 176.532 174.900 -0.086 0.000 1.164 560 G CA 0.980 46.047 45.100 -0.056 0.000 0.768 560 G HN 0.631 nan 8.290 nan 0.000 0.560 561 K N 0.548 120.888 120.400 -0.100 0.000 2.057 561 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 561 K C 2.891 179.422 176.600 -0.114 0.000 1.049 561 K CA 0.964 57.181 56.287 -0.117 0.000 0.931 561 K CB -0.218 32.220 32.500 -0.103 0.000 0.714 561 K HN 0.280 nan 8.250 nan 0.000 0.440 562 A N 0.567 123.328 122.820 -0.097 0.000 2.067 562 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 562 A C 1.533 179.110 177.584 -0.011 0.000 1.158 562 A CA 1.276 53.275 52.037 -0.064 0.000 0.661 562 A CB -0.566 18.369 19.000 -0.108 0.000 0.801 562 A HN 0.463 nan 8.150 nan 0.000 0.452 563 G N -1.655 107.129 108.800 -0.027 0.000 2.160 563 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 563 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 563 G C 0.267 175.205 174.900 0.064 0.000 1.022 563 G CA 0.573 45.687 45.100 0.023 0.000 0.741 563 G HN 1.741 nan 8.290 nan 0.000 0.508 564 C N -1.095 118.233 119.300 0.047 0.000 2.614 564 C HA 0.974 5.434 4.460 -0.000 0.000 0.320 564 C C 0.884 175.956 174.990 0.137 0.000 1.200 564 C CA -0.615 58.462 59.018 0.098 0.000 1.700 564 C CB 1.474 29.247 27.740 0.056 0.000 2.275 564 C HN 1.848 nan 8.230 nan 0.000 0.492 565 A N 2.158 125.115 122.820 0.229 0.000 2.440 565 A HA 0.511 4.831 4.320 -0.000 0.000 0.251 565 A C -0.264 177.476 177.584 0.260 0.000 1.089 565 A CA -0.271 51.909 52.037 0.238 0.000 0.779 565 A CB 0.034 19.221 19.000 0.310 0.000 1.022 565 A HN 1.361 nan 8.150 nan 0.000 0.492 566 L N 3.575 124.922 121.223 0.207 0.000 2.325 566 L HA 0.219 4.559 4.340 -0.000 0.000 0.284 566 L C 0.564 177.548 176.870 0.189 0.000 1.089 566 L CA 0.348 55.336 54.840 0.245 0.000 0.836 566 L CB 0.094 42.265 42.059 0.187 0.000 1.184 566 L HN 0.764 nan 8.230 nan 0.000 0.444 567 L N 4.471 125.812 121.223 0.196 0.000 2.554 567 L HA 0.432 4.772 4.340 -0.000 0.000 0.225 567 L C 0.856 177.761 176.870 0.059 0.000 1.104 567 L CA 0.601 55.494 54.840 0.089 0.000 0.866 567 L CB 0.068 42.109 42.059 -0.029 0.000 1.047 567 L HN 0.845 nan 8.230 nan 0.000 0.468 568 G N -1.361 107.494 108.800 0.092 0.000 2.320 568 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 568 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 568 G C -1.295 173.653 174.900 0.080 0.000 1.306 568 G CA 0.014 45.154 45.100 0.066 0.000 0.836 568 G HN 0.117 nan 8.290 nan 0.000 0.517 569 G N -1.147 107.695 108.800 0.070 0.000 2.361 569 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 569 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 569 G C -1.712 173.230 174.900 0.071 0.000 1.544 569 G CA 0.117 45.268 45.100 0.084 0.000 0.860 569 G HN 0.804 nan 8.290 nan 0.000 0.610 570 E N -0.352 119.890 120.200 0.070 0.000 2.266 570 E HA 0.702 5.052 4.350 -0.000 0.000 0.268 570 E C -0.948 175.567 176.600 -0.141 0.000 0.879 570 E CA -0.650 55.748 56.400 -0.004 0.000 0.762 570 E CB 1.970 31.718 29.700 0.080 0.000 1.199 570 E HN 0.327 nan 8.360 nan 0.000 0.422 571 T N 2.207 116.655 114.554 -0.177 0.000 2.756 571 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 571 T C -0.844 173.636 174.700 -0.366 0.000 0.985 571 T CA -0.466 61.422 62.100 -0.353 0.000 0.955 571 T CB 1.166 69.807 68.868 -0.378 0.000 0.930 571 T HN 0.473 nan 8.240 nan 0.000 0.451 572 A N 3.371 125.917 122.820 -0.456 0.000 2.293 572 A HA 0.531 4.850 4.320 -0.000 0.000 0.312 572 A C -0.008 177.433 177.584 -0.237 0.000 1.309 572 A CA -0.728 51.145 52.037 -0.273 0.000 0.839 572 A CB 0.489 19.383 19.000 -0.176 0.000 1.155 572 A HN 0.805 nan 8.150 nan 0.000 0.501 573 E N 3.036 123.126 120.200 -0.183 0.000 2.194 573 E HA 0.485 4.835 4.350 -0.000 0.000 0.284 573 E C -0.915 175.667 176.600 -0.031 0.000 1.035 573 E CA -0.068 56.249 56.400 -0.137 0.000 0.836 573 E CB 0.480 30.095 29.700 -0.141 0.000 1.070 573 E HN 0.665 nan 8.360 nan 0.000 0.401 574 M N 6.455 126.079 119.600 0.039 0.000 1.949 574 M HA 0.213 4.693 4.480 -0.000 0.000 0.234 574 M C -2.202 174.177 176.300 0.132 0.000 0.855 574 M CA -1.665 53.696 55.300 0.102 0.000 0.800 574 M CB 1.736 34.433 32.600 0.162 0.000 1.697 574 M HN 0.263 nan 8.290 nan 0.000 0.357 575 P HA -0.158 nan 4.420 nan 0.000 0.217 575 P C 0.475 177.813 177.300 0.064 0.000 1.148 575 P CA 1.377 64.519 63.100 0.070 0.000 0.828 575 P CB 0.211 31.933 31.700 0.036 0.000 0.783 576 D N -2.164 118.263 120.400 0.045 0.000 2.363 576 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 576 D C 1.624 177.919 176.300 -0.007 0.000 0.994 576 D CA 0.833 54.844 54.000 0.020 0.000 0.890 576 D CB -0.169 40.638 40.800 0.012 0.000 0.906 576 D HN 0.180 nan 8.370 nan 0.000 0.530 577 M N -1.007 118.593 119.600 -0.000 0.000 2.615 577 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 577 M C -0.186 175.896 176.300 -0.364 0.000 1.198 577 M CA 0.574 55.774 55.300 -0.166 0.000 1.165 577 M CB 0.380 32.895 32.600 -0.141 0.000 1.310 577 M HN -0.146 nan 8.290 nan 0.000 0.494 578 Y N 0.416 120.734 120.300 0.030 0.000 2.512 578 Y HA 0.459 5.009 4.550 -0.000 0.000 0.348 578 Y C -2.166 173.750 175.900 0.027 0.000 0.990 578 Y CA -2.354 55.766 58.100 0.034 0.000 1.033 578 Y CB 1.040 39.529 38.460 0.048 0.000 1.259 578 Y HN -0.026 nan 8.280 nan 0.000 0.461 579 P HA 0.208 nan 4.420 nan 0.000 0.276 579 P C -2.757 174.611 177.300 0.112 0.000 1.252 579 P CA -1.811 61.354 63.100 0.109 0.000 0.802 579 P CB 0.381 32.130 31.700 0.081 0.000 1.035 580 P HA 0.031 nan 4.420 nan 0.000 0.264 580 P C 1.098 178.442 177.300 0.072 0.000 1.183 580 P CA 1.500 64.639 63.100 0.064 0.000 0.763 580 P CB -0.299 31.429 31.700 0.047 0.000 0.807 581 G N 1.407 110.253 108.800 0.076 0.000 2.205 581 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 581 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 581 G C 0.173 175.140 174.900 0.110 0.000 0.980 581 G CA 0.036 45.195 45.100 0.099 0.000 0.632 581 G HN 0.628 nan 8.290 nan 0.000 0.533 582 E N 0.144 120.401 120.200 0.095 0.000 2.216 582 E HA 0.633 4.983 4.350 -0.000 0.000 0.279 582 E C -0.189 176.424 176.600 0.021 0.000 0.997 582 E CA -1.088 55.338 56.400 0.043 0.000 0.817 582 E CB 0.692 30.466 29.700 0.123 0.000 1.096 582 E HN 0.579 nan 8.360 nan 0.000 0.393 583 Y N 0.737 121.007 120.300 -0.050 0.000 2.644 583 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 583 Y C -1.156 174.680 175.900 -0.107 0.000 1.119 583 Y CA -1.378 56.594 58.100 -0.212 0.000 1.060 583 Y CB 1.323 39.848 38.460 0.108 0.000 1.294 583 Y HN 0.292 nan 8.280 nan 0.000 0.472 584 D N 0.476 120.925 120.400 0.081 0.000 2.490 584 D HA 0.672 5.312 4.640 -0.000 0.000 0.232 584 D C -1.654 174.823 176.300 0.295 0.000 1.053 584 D CA -0.422 53.699 54.000 0.201 0.000 0.914 584 D CB 2.249 43.210 40.800 0.267 0.000 1.431 584 D HN 0.732 nan 8.370 nan 0.000 0.483 585 L N 1.145 122.506 121.223 0.229 0.000 2.410 585 L HA 0.795 5.135 4.340 -0.000 0.000 0.270 585 L C -0.707 176.276 176.870 0.188 0.000 0.983 585 L CA -0.981 53.966 54.840 0.179 0.000 0.822 585 L CB 2.053 44.163 42.059 0.086 0.000 1.285 585 L HN 0.461 nan 8.230 nan 0.000 0.409 586 A N 1.926 124.877 122.820 0.218 0.000 2.331 586 A HA 0.870 5.190 4.320 -0.000 0.000 0.320 586 A C -0.167 177.520 177.584 0.172 0.000 1.138 586 A CA -0.356 51.798 52.037 0.195 0.000 0.790 586 A CB 1.493 20.616 19.000 0.206 0.000 1.206 586 A HN 0.733 nan 8.150 nan 0.000 0.470 587 G N 0.008 108.910 108.800 0.171 0.000 2.432 587 G HA2 0.649 4.609 3.960 -0.000 0.000 0.331 587 G HA3 0.649 4.609 3.960 -0.000 0.000 0.331 587 G C -1.421 173.524 174.900 0.077 0.000 1.170 587 G CA -0.497 44.675 45.100 0.121 0.000 0.943 587 G HN 0.926 nan 8.290 nan 0.000 0.483 588 F N 1.331 121.033 119.950 -0.414 0.000 2.585 588 F HA 0.708 5.235 4.527 -0.000 0.000 0.319 588 F C -0.328 175.299 175.800 -0.288 0.000 1.165 588 F CA -0.949 56.899 58.000 -0.253 0.000 0.949 588 F CB 1.775 40.655 39.000 -0.200 0.000 1.218 588 F HN 0.743 nan 8.300 nan 0.000 0.453 589 A N 5.054 127.481 122.820 -0.655 0.000 2.350 589 A HA 0.855 5.175 4.320 -0.000 0.000 0.324 589 A C -1.785 175.208 177.584 -0.985 0.000 1.118 589 A CA -0.723 50.958 52.037 -0.593 0.000 0.783 589 A CB 1.636 20.536 19.000 -0.166 0.000 1.236 589 A HN 0.617 nan 8.150 nan 0.000 0.457 590 V N 1.221 120.504 119.914 -1.052 0.000 2.555 590 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 590 V C 0.705 176.305 176.094 -0.822 0.000 1.038 590 V CA 0.139 61.821 62.300 -1.031 0.000 0.887 590 V CB 1.671 32.670 31.823 -1.373 0.000 0.991 590 V HN 1.278 nan 8.190 nan 0.000 0.434 591 G N 2.026 110.486 108.800 -0.566 0.000 2.730 591 G HA2 0.897 4.857 3.960 -0.000 0.000 0.289 591 G HA3 0.897 4.857 3.960 -0.000 0.000 0.289 591 G C -1.191 173.458 174.900 -0.417 0.000 1.341 591 G CA -0.275 44.565 45.100 -0.433 0.000 0.932 591 G HN 1.133 nan 8.290 nan 0.000 0.481 592 A N 0.157 122.730 122.820 -0.411 0.000 2.515 592 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 592 A C -0.464 176.937 177.584 -0.305 0.000 1.094 592 A CA -0.569 51.147 52.037 -0.535 0.000 0.718 592 A CB 2.115 20.428 19.000 -1.145 0.000 1.307 592 A HN 1.766 nan 8.150 nan 0.000 0.408 593 M N -0.129 119.354 119.600 -0.195 0.000 2.773 593 M HA 0.558 5.038 4.480 -0.000 0.000 0.270 593 M C -1.712 174.625 176.300 0.061 0.000 1.238 593 M CA -0.520 54.806 55.300 0.043 0.000 0.832 593 M CB 1.023 33.630 32.600 0.012 0.000 1.672 593 M HN 0.559 nan 8.290 nan 0.000 0.480 594 E N 1.295 121.573 120.200 0.130 0.000 2.390 594 E HA 0.257 4.607 4.350 -0.000 0.000 0.261 594 E C 0.608 177.237 176.600 0.048 0.000 1.076 594 E CA -0.161 56.297 56.400 0.097 0.000 0.905 594 E CB 1.311 31.072 29.700 0.102 0.000 0.984 594 E HN 0.744 nan 8.360 nan 0.000 0.427 595 R N 1.227 121.750 120.500 0.037 0.000 2.103 595 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 595 R C 1.275 177.595 176.300 0.033 0.000 1.142 595 R CA 2.307 58.420 56.100 0.022 0.000 0.960 595 R CB -0.102 30.211 30.300 0.021 0.000 0.858 595 R HN 0.578 nan 8.270 nan 0.000 0.439 596 D N -0.852 119.578 120.400 0.050 0.000 2.348 596 D HA -0.152 4.488 4.640 -0.000 0.000 0.216 596 D C 1.060 177.443 176.300 0.137 0.000 0.970 596 D CA 0.878 54.926 54.000 0.079 0.000 0.889 596 D CB -0.060 40.771 40.800 0.051 0.000 0.912 596 D HN 0.355 nan 8.370 nan 0.000 0.524 597 Q N -0.348 119.504 119.800 0.086 0.000 2.360 597 Q HA 0.049 4.388 4.340 -0.000 0.000 0.202 597 Q C 0.264 176.262 176.000 -0.002 0.000 0.915 597 Q CA -0.154 55.700 55.803 0.084 0.000 0.943 597 Q CB 0.280 29.052 28.738 0.056 0.000 1.064 597 Q HN 0.232 nan 8.270 nan 0.000 0.511 598 K N 1.567 121.935 120.400 -0.054 0.000 2.416 598 K HA 0.104 4.424 4.320 -0.000 0.000 0.283 598 K C -0.929 175.451 176.600 -0.367 0.000 1.037 598 K CA 0.140 56.335 56.287 -0.152 0.000 0.995 598 K CB 0.320 32.757 32.500 -0.107 0.000 0.938 598 K HN 0.104 nan 8.250 nan 0.000 0.475 599 L N 6.769 127.827 121.223 -0.275 0.000 2.334 599 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 599 L C -1.938 174.836 176.870 -0.160 0.000 1.020 599 L CA -2.300 52.367 54.840 -0.289 0.000 0.812 599 L CB 1.946 43.925 42.059 -0.133 0.000 1.264 599 L HN 0.689 nan 8.230 nan 0.000 0.439 600 P HA 0.093 nan 4.420 nan 0.000 0.276 600 P C -1.171 176.008 177.300 -0.202 0.000 1.244 600 P CA -0.289 62.739 63.100 -0.121 0.000 0.801 600 P CB 0.566 32.256 31.700 -0.017 0.000 1.006 601 H N 2.253 121.333 119.070 0.018 0.000 2.745 601 H HA 0.165 4.721 4.556 -0.000 0.000 0.235 601 H C 1.452 176.787 175.328 0.012 0.000 1.815 601 H CA -0.173 55.881 56.048 0.010 0.000 1.321 601 H CB -0.333 29.432 29.762 0.005 0.000 1.716 601 H HN 0.316 nan 8.280 nan 0.000 0.546 602 L N 0.698 121.967 121.223 0.076 0.000 2.081 602 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 602 L C 1.741 178.645 176.870 0.057 0.000 1.080 602 L CA 1.455 56.327 54.840 0.054 0.000 0.754 602 L CB -0.095 41.981 42.059 0.029 0.000 0.893 602 L HN 0.384 nan 8.230 nan 0.000 0.433 603 E N -0.168 120.069 120.200 0.063 0.000 2.338 603 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 603 E C 1.952 178.578 176.600 0.043 0.000 1.007 603 E CA 0.725 57.153 56.400 0.047 0.000 0.849 603 E CB -0.186 29.540 29.700 0.043 0.000 0.774 603 E HN 0.429 nan 8.360 nan 0.000 0.506 604 R N 0.079 120.614 120.500 0.059 0.000 2.254 604 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 604 R C 0.288 176.612 176.300 0.041 0.000 0.957 604 R CA 0.034 56.159 56.100 0.040 0.000 1.024 604 R CB 0.165 30.485 30.300 0.033 0.000 0.952 604 R HN 0.184 nan 8.270 nan 0.000 0.484 605 I N 1.029 121.628 120.570 0.047 0.000 2.441 605 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 605 I C 0.317 176.451 176.117 0.030 0.000 1.049 605 I CA 0.361 61.685 61.300 0.041 0.000 1.381 605 I CB 1.597 39.622 38.000 0.042 0.000 1.409 605 I HN -0.137 nan 8.210 nan 0.000 0.523 606 T N 5.010 119.580 114.554 0.026 0.000 2.883 606 T HA 0.155 4.504 4.350 -0.000 0.000 0.301 606 T C -0.781 173.930 174.700 0.019 0.000 1.158 606 T CA -0.662 61.451 62.100 0.021 0.000 1.007 606 T CB 1.505 70.384 68.868 0.019 0.000 1.186 606 T HN 0.686 nan 8.240 nan 0.000 0.499 607 E N 0.914 121.124 120.200 0.016 0.000 2.465 607 E HA 0.308 4.657 4.350 -0.000 0.000 0.260 607 E C 1.042 177.652 176.600 0.015 0.000 0.980 607 E CA 1.262 57.671 56.400 0.015 0.000 0.927 607 E CB -0.121 29.587 29.700 0.013 0.000 0.934 607 E HN 1.012 nan 8.360 nan 0.000 0.459 608 G N 3.959 112.768 108.800 0.016 0.000 2.175 608 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 608 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 608 G C -0.075 174.836 174.900 0.018 0.000 0.982 608 G CA 0.132 45.242 45.100 0.016 0.000 0.641 608 G HN 0.662 nan 8.290 nan 0.000 0.527 609 D N 0.015 120.427 120.400 0.020 0.000 2.368 609 D HA 0.433 5.073 4.640 -0.000 0.000 0.240 609 D C 0.734 177.046 176.300 0.021 0.000 1.169 609 D CA 0.138 54.151 54.000 0.022 0.000 0.906 609 D CB 1.537 42.352 40.800 0.025 0.000 1.187 609 D HN 0.151 nan 8.370 nan 0.000 0.435 610 V N 1.652 121.578 119.914 0.021 0.000 2.472 610 V HA 0.233 4.353 4.120 -0.000 0.000 0.290 610 V C 0.154 176.257 176.094 0.015 0.000 1.037 610 V CA -0.746 61.567 62.300 0.022 0.000 0.908 610 V CB 1.897 33.733 31.823 0.022 0.000 0.985 610 V HN 0.209 nan 8.190 nan 0.000 0.454 611 V N 5.593 125.517 119.914 0.017 0.000 2.350 611 V HA 0.355 4.475 4.120 -0.000 0.000 0.276 611 V C -0.061 176.035 176.094 0.004 0.000 1.028 611 V CA -0.496 61.803 62.300 -0.001 0.000 0.860 611 V CB 1.513 33.334 31.823 -0.003 0.000 0.990 611 V HN 0.587 nan 8.190 nan 0.000 0.453 612 V N 4.416 124.313 119.914 -0.028 0.000 2.370 612 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 612 V C 0.834 176.879 176.094 -0.082 0.000 1.029 612 V CA -0.276 62.009 62.300 -0.026 0.000 0.870 612 V CB 1.606 33.402 31.823 -0.045 0.000 0.984 612 V HN 0.937 nan 8.190 nan 0.000 0.451 613 G N 5.712 114.500 108.800 -0.020 0.000 2.332 613 G HA2 0.608 4.568 3.960 -0.000 0.000 0.310 613 G HA3 0.608 4.568 3.960 -0.000 0.000 0.310 613 G C -0.507 174.355 174.900 -0.063 0.000 1.123 613 G CA -0.505 44.542 45.100 -0.087 0.000 0.873 613 G HN 0.500 nan 8.290 nan 0.000 0.460 614 I N 1.951 122.408 120.570 -0.188 0.000 2.353 614 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 614 I C 1.008 177.103 176.117 -0.037 0.000 0.992 614 I CA -1.066 60.106 61.300 -0.213 0.000 1.268 614 I CB 1.089 38.837 38.000 -0.420 0.000 1.387 614 I HN 0.537 nan 8.210 nan 0.000 0.478 615 A N 5.343 128.174 122.820 0.018 0.000 2.546 615 A HA 0.274 4.594 4.320 -0.000 0.000 0.243 615 A C 0.841 178.598 177.584 0.288 0.000 1.063 615 A CA -0.002 52.177 52.037 0.237 0.000 0.757 615 A CB -0.130 19.004 19.000 0.222 0.000 0.991 615 A HN 0.886 nan 8.150 nan 0.000 0.503 616 S N 1.536 117.375 115.700 0.231 0.000 2.645 616 S HA 0.381 4.851 4.470 -0.000 0.000 0.266 616 S C 1.036 175.792 174.600 0.261 0.000 1.258 616 S CA 0.014 58.313 58.200 0.164 0.000 0.990 616 S CB 1.131 64.122 63.200 -0.349 0.000 0.967 616 S HN 1.475 nan 8.310 nan 0.000 0.556 617 S N -0.334 115.590 115.700 0.374 0.000 2.593 617 S HA 0.524 4.994 4.470 -0.000 0.000 0.217 617 S C 1.092 175.810 174.600 0.198 0.000 0.966 617 S CA 0.066 58.427 58.200 0.268 0.000 0.914 617 S CB -0.954 62.391 63.200 0.241 0.000 0.776 617 S HN 1.758 nan 8.310 nan 0.000 0.523 618 G N 1.177 110.089 108.800 0.187 0.000 2.233 618 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.162 618 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.162 618 G C 0.039 175.027 174.900 0.147 0.000 1.327 618 G CA -0.372 44.766 45.100 0.062 0.000 1.187 618 G HN 0.242 nan 8.290 nan 0.000 0.479 619 L N 0.899 122.150 121.223 0.046 0.000 2.275 619 L HA 0.143 4.483 4.340 -0.000 0.000 0.215 619 L C 1.684 178.842 176.870 0.480 0.000 1.119 619 L CA 1.849 56.823 54.840 0.224 0.000 0.790 619 L CB -0.735 41.343 42.059 0.031 0.000 0.919 619 L HN 0.745 nan 8.230 nan 0.000 0.443 620 H N -1.556 117.698 119.070 0.306 0.000 1.452 620 H HA -0.296 4.260 4.556 -0.000 0.000 0.090 620 H C 0.819 176.355 175.328 0.346 0.000 0.648 620 H CA 0.756 56.968 56.048 0.273 0.000 1.901 620 H CB -1.174 28.742 29.762 0.256 0.000 2.257 620 H HN 0.242 nan 8.280 nan 0.000 0.961 621 S N 1.401 117.372 115.700 0.452 0.000 2.855 621 S HA 0.252 4.722 4.470 -0.000 0.000 0.249 621 S C -0.709 174.143 174.600 0.421 0.000 1.033 621 S CA -0.224 58.166 58.200 0.317 0.000 1.038 621 S CB 0.355 63.632 63.200 0.130 0.000 0.960 621 S HN 0.284 nan 8.310 nan 0.000 0.548 622 N N -0.054 118.968 118.700 0.537 0.000 2.229 622 N HA 0.599 5.339 4.740 -0.000 0.000 0.298 622 N C 0.385 176.127 175.510 0.386 0.000 1.114 622 N CA 0.001 53.290 53.050 0.398 0.000 0.776 622 N CB 1.864 40.484 38.487 0.221 0.000 1.501 622 N HN 0.091 nan 8.380 nan 0.000 0.474 623 G N -0.140 108.800 108.800 0.234 0.000 2.144 623 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 623 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 623 G C 0.216 175.189 174.900 0.122 0.000 0.988 623 G CA -0.273 44.858 45.100 0.052 0.000 0.659 623 G HN 0.504 nan 8.290 nan 0.000 0.522 624 F N 1.055 121.120 119.950 0.192 0.000 2.615 624 F HA 0.189 4.716 4.527 0.000 0.000 0.297 624 F C 2.538 178.425 175.800 0.146 0.000 1.124 624 F CA 1.470 59.581 58.000 0.185 0.000 1.451 624 F CB 0.149 39.235 39.000 0.142 0.000 1.103 624 F HN 0.299 nan 8.300 nan 0.000 0.569 625 S N 0.242 116.086 115.700 0.240 0.000 2.368 625 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 625 S C 2.109 176.784 174.600 0.126 0.000 1.029 625 S CA 1.045 59.341 58.200 0.159 0.000 0.988 625 S CB -0.408 62.856 63.200 0.106 0.000 0.838 625 S HN 0.289 nan 8.310 nan 0.000 0.462 626 L N 1.903 123.181 121.223 0.093 0.000 2.027 626 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 626 L C 2.302 179.263 176.870 0.153 0.000 1.074 626 L CA 1.648 56.542 54.840 0.090 0.000 0.745 626 L CB -1.046 41.026 42.059 0.021 0.000 0.898 626 L HN 0.202 nan 8.230 nan 0.000 0.433 627 V N 0.284 120.309 119.914 0.184 0.000 2.233 627 V HA -0.417 3.703 4.120 -0.000 0.000 0.252 627 V C 2.726 178.937 176.094 0.196 0.000 1.063 627 V CA 2.585 64.973 62.300 0.147 0.000 1.032 627 V CB -0.805 30.983 31.823 -0.058 0.000 0.645 627 V HN 0.481 nan 8.190 nan 0.000 0.446 628 R N -0.227 120.417 120.500 0.240 0.000 2.120 628 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 628 R C 2.364 178.767 176.300 0.171 0.000 1.123 628 R CA 1.184 57.446 56.100 0.270 0.000 0.975 628 R CB -0.303 30.168 30.300 0.285 0.000 0.866 628 R HN 0.551 nan 8.270 nan 0.000 0.446 629 K N 0.441 120.919 120.400 0.130 0.000 2.057 629 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 629 K C 2.072 178.706 176.600 0.057 0.000 1.050 629 K CA 1.166 57.503 56.287 0.084 0.000 0.935 629 K CB -0.098 32.444 32.500 0.069 0.000 0.715 629 K HN 0.169 nan 8.250 nan 0.000 0.439 630 I N 0.960 121.563 120.570 0.054 0.000 2.179 630 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 630 I C 2.306 178.431 176.117 0.013 0.000 1.088 630 I CA 1.005 62.298 61.300 -0.011 0.000 1.357 630 I CB -0.325 37.634 38.000 -0.069 0.000 1.051 630 I HN -0.101 nan 8.210 nan 0.000 0.409 631 V N 1.177 121.149 119.914 0.096 0.000 2.287 631 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 631 V C 2.758 178.844 176.094 -0.013 0.000 1.053 631 V CA 2.058 64.399 62.300 0.068 0.000 1.027 631 V CB -1.137 30.635 31.823 -0.085 0.000 0.646 631 V HN 0.516 nan 8.190 nan 0.000 0.447 632 A N -0.492 122.333 122.820 0.009 0.000 1.940 632 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 632 A C 2.303 179.894 177.584 0.011 0.000 1.176 632 A CA 2.027 54.072 52.037 0.012 0.000 0.631 632 A CB -0.396 18.632 19.000 0.047 0.000 0.814 632 A HN 0.571 nan 8.150 nan 0.000 0.446 633 K N 0.362 120.770 120.400 0.013 0.000 2.243 633 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 633 K C 1.164 177.767 176.600 0.005 0.000 1.051 633 K CA 0.666 56.958 56.287 0.007 0.000 0.970 633 K CB -0.082 32.419 32.500 0.002 0.000 0.755 633 K HN 0.628 nan 8.250 nan 0.000 0.465 634 S N 0.566 116.272 115.700 0.011 0.000 2.600 634 S HA 0.010 4.480 4.470 -0.000 0.000 0.265 634 S C 1.176 175.803 174.600 0.045 0.000 1.325 634 S CA -0.219 58.004 58.200 0.037 0.000 1.002 634 S CB 1.449 64.719 63.200 0.117 0.000 0.921 634 S HN 0.215 nan 8.310 nan 0.000 0.554 635 S N 0.778 116.511 115.700 0.056 0.000 2.561 635 S HA 0.141 4.611 4.470 -0.000 0.000 0.225 635 S C 0.676 175.296 174.600 0.034 0.000 0.977 635 S CA -0.232 57.992 58.200 0.039 0.000 0.926 635 S CB -0.842 62.380 63.200 0.038 0.000 0.769 635 S HN 0.612 nan 8.310 nan 0.000 0.533 636 L N 2.306 123.564 121.223 0.059 0.000 2.418 636 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 636 L C 0.599 177.429 176.870 -0.067 0.000 1.143 636 L CA -0.567 54.277 54.840 0.007 0.000 0.809 636 L CB 0.465 42.536 42.059 0.019 0.000 1.124 636 L HN 0.382 nan 8.230 nan 0.000 0.456 637 Q N 1.030 120.768 119.800 -0.103 0.000 2.418 637 Q HA 0.249 4.589 4.340 -0.000 0.000 0.276 637 Q C 0.223 176.109 176.000 -0.189 0.000 1.081 637 Q CA -0.825 54.874 55.803 -0.174 0.000 0.864 637 Q CB 0.742 29.445 28.738 -0.058 0.000 1.384 637 Q HN 0.463 nan 8.270 nan 0.000 0.467 638 Y N 0.868 121.168 120.300 0.001 0.000 2.274 638 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 638 Y C 2.595 178.473 175.900 -0.036 0.000 1.145 638 Y CA 1.716 59.804 58.100 -0.020 0.000 1.203 638 Y CB 0.185 38.642 38.460 -0.004 0.000 0.984 638 Y HN 0.696 nan 8.280 nan 0.000 0.533 639 S N -1.455 114.307 115.700 0.104 0.000 2.527 639 S HA 0.026 4.496 4.470 -0.000 0.000 0.222 639 S C 0.845 175.448 174.600 0.005 0.000 0.985 639 S CA -0.208 58.022 58.200 0.050 0.000 0.921 639 S CB -0.324 62.904 63.200 0.047 0.000 0.772 639 S HN 0.085 nan 8.310 nan 0.000 0.529 640 S N 4.036 119.723 115.700 -0.021 0.000 2.573 640 S HA 0.279 4.749 4.470 -0.000 0.000 0.277 640 S C -2.442 172.118 174.600 -0.067 0.000 1.346 640 S CA -0.718 57.454 58.200 -0.047 0.000 1.034 640 S CB 0.174 63.331 63.200 -0.072 0.000 0.879 640 S HN 0.279 nan 8.310 nan 0.000 0.528 641 P HA 0.085 nan 4.420 nan 0.000 0.264 641 P C -0.793 176.425 177.300 -0.138 0.000 1.183 641 P CA -0.014 63.038 63.100 -0.080 0.000 0.763 641 P CB 0.204 31.867 31.700 -0.062 0.000 0.807 642 A N 6.085 128.812 122.820 -0.153 0.000 2.531 642 A HA 0.291 4.611 4.320 -0.000 0.000 0.236 642 A C -1.715 175.716 177.584 -0.256 0.000 1.062 642 A CA -0.784 51.109 52.037 -0.240 0.000 0.760 642 A CB -1.276 17.608 19.000 -0.192 0.000 0.995 642 A HN 0.439 nan 8.150 nan 0.000 0.501 643 P HA 0.041 nan 4.420 nan 0.000 0.270 643 P C -0.518 176.691 177.300 -0.152 0.000 1.227 643 P CA -0.260 62.660 63.100 -0.300 0.000 0.788 643 P CB 0.274 31.650 31.700 -0.538 0.000 0.926 644 D N -0.122 120.238 120.400 -0.066 0.000 2.533 644 D HA 0.229 4.869 4.640 -0.000 0.000 0.236 644 D C 1.573 177.856 176.300 -0.028 0.000 1.137 644 D CA 2.050 56.030 54.000 -0.033 0.000 0.867 644 D CB -0.395 40.403 40.800 -0.004 0.000 1.170 644 D HN 0.683 nan 8.370 nan 0.000 0.474 645 G N 2.017 110.800 108.800 -0.027 0.000 2.148 645 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 645 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 645 G C 0.912 175.793 174.900 -0.031 0.000 0.981 645 G CA 0.269 45.359 45.100 -0.018 0.000 0.670 645 G HN 0.614 nan 8.290 nan 0.000 0.528 646 C N 0.735 119.998 119.300 -0.062 0.000 3.000 646 C HA 0.683 5.143 4.460 -0.000 0.000 0.286 646 C C 1.563 176.509 174.990 -0.074 0.000 1.343 646 C CA 0.373 59.340 59.018 -0.084 0.000 1.742 646 C CB -0.995 26.654 27.740 -0.152 0.000 2.200 646 C HN 2.064 nan 8.230 nan 0.000 0.621 647 G N 1.412 110.180 108.800 -0.052 0.000 2.663 647 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 647 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 647 G C -0.942 173.932 174.900 -0.044 0.000 1.288 647 G CA -0.413 44.663 45.100 -0.039 0.000 0.836 647 G HN 0.232 nan 8.290 nan 0.000 0.584 648 D N 1.232 121.613 120.400 -0.032 0.000 2.558 648 D HA 0.453 5.093 4.640 -0.000 0.000 0.221 648 D C 0.778 177.059 176.300 -0.032 0.000 1.143 648 D CA 0.500 54.482 54.000 -0.031 0.000 1.010 648 D CB -0.427 40.361 40.800 -0.021 0.000 1.068 648 D HN 0.743 nan 8.370 nan 0.000 0.511 649 Q N -0.474 119.300 119.800 -0.043 0.000 2.707 649 Q HA 0.416 4.756 4.340 -0.000 0.000 0.307 649 Q C -0.650 175.318 176.000 -0.053 0.000 0.934 649 Q CA -1.079 54.699 55.803 -0.042 0.000 0.753 649 Q CB 0.369 29.082 28.738 -0.040 0.000 1.478 649 Q HN 0.144 nan 8.270 nan 0.000 0.458 650 T N -1.496 113.032 114.554 -0.043 0.000 2.816 650 T HA 0.261 4.611 4.350 -0.000 0.000 0.282 650 T C 0.978 175.638 174.700 -0.066 0.000 0.993 650 T CA -0.512 61.561 62.100 -0.044 0.000 0.994 650 T CB 0.745 69.606 68.868 -0.011 0.000 1.025 650 T HN 0.594 nan 8.240 nan 0.000 0.529 651 L N 1.842 123.013 121.223 -0.086 0.000 2.046 651 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 651 L C 2.571 179.456 176.870 0.026 0.000 1.077 651 L CA 2.517 57.279 54.840 -0.131 0.000 0.747 651 L CB -1.470 40.451 42.059 -0.231 0.000 0.896 651 L HN 0.968 nan 8.230 nan 0.000 0.432 652 G N -0.738 108.146 108.800 0.139 0.000 2.513 652 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 652 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 652 G C 1.302 176.216 174.900 0.024 0.000 1.160 652 G CA 1.042 46.223 45.100 0.134 0.000 0.767 652 G HN 0.476 nan 8.290 nan 0.000 0.571 653 D N 0.133 120.530 120.400 -0.004 0.000 2.117 653 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 653 D C 2.443 178.733 176.300 -0.018 0.000 0.987 653 D CA 0.832 54.820 54.000 -0.021 0.000 0.829 653 D CB -0.401 40.383 40.800 -0.027 0.000 0.961 653 D HN 0.264 nan 8.370 nan 0.000 0.460 654 L N 0.930 122.132 121.223 -0.035 0.000 1.989 654 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 654 L C 2.240 179.105 176.870 -0.008 0.000 1.071 654 L CA 1.552 56.361 54.840 -0.051 0.000 0.749 654 L CB -0.600 41.387 42.059 -0.121 0.000 0.890 654 L HN -0.009 nan 8.230 nan 0.000 0.431 655 L N -1.184 120.061 121.223 0.037 0.000 2.201 655 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 655 L C 2.244 179.247 176.870 0.222 0.000 1.105 655 L CA 0.754 55.686 54.840 0.153 0.000 0.775 655 L CB -0.404 41.806 42.059 0.251 0.000 0.913 655 L HN 0.317 nan 8.230 nan 0.000 0.440 656 L N -0.960 120.315 121.223 0.087 0.000 2.558 656 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 656 L C 0.694 177.579 176.870 0.025 0.000 1.128 656 L CA -0.226 54.626 54.840 0.021 0.000 0.868 656 L CB -0.420 41.608 42.059 -0.052 0.000 1.006 656 L HN 0.099 nan 8.230 nan 0.000 0.454 657 T N 3.237 117.820 114.554 0.047 0.000 2.656 657 T HA -0.019 4.331 4.350 -0.000 0.000 0.258 657 T C -2.172 172.563 174.700 0.059 0.000 1.020 657 T CA -0.670 61.457 62.100 0.044 0.000 1.191 657 T CB -0.243 68.656 68.868 0.051 0.000 1.004 657 T HN 0.068 nan 8.240 nan 0.000 0.498 658 P HA 0.079 nan 4.420 nan 0.000 0.268 658 P C 0.018 177.293 177.300 -0.041 0.000 1.205 658 P CA -0.358 62.727 63.100 -0.025 0.000 0.771 658 P CB 0.247 31.912 31.700 -0.058 0.000 0.858 659 T N 4.011 118.488 114.554 -0.128 0.000 2.905 659 T HA 0.004 4.354 4.350 -0.000 0.000 0.299 659 T C 0.885 175.314 174.700 -0.452 0.000 1.024 659 T CA 0.110 61.935 62.100 -0.458 0.000 1.151 659 T CB -0.122 68.502 68.868 -0.405 0.000 0.987 659 T HN 0.272 nan 8.240 nan 0.000 0.535 660 R N 2.282 122.448 120.500 -0.555 0.000 2.590 660 R HA 0.242 4.582 4.340 -0.000 0.000 0.274 660 R C 0.098 175.993 176.300 -0.675 0.000 1.061 660 R CA -0.158 55.673 56.100 -0.448 0.000 1.081 660 R CB 0.356 30.467 30.300 -0.314 0.000 0.984 660 R HN 0.579 nan 8.270 nan 0.000 0.448 661 I N 3.362 123.661 120.570 -0.452 0.000 2.325 661 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 661 I C 0.058 176.002 176.117 -0.289 0.000 1.019 661 I CA -0.136 60.952 61.300 -0.354 0.000 1.302 661 I CB 0.757 38.644 38.000 -0.188 0.000 1.401 661 I HN 0.617 nan 8.210 nan 0.000 0.485 662 Y N 2.643 122.932 120.300 -0.018 0.000 2.449 662 Y HA -0.028 4.521 4.550 -0.000 0.000 0.254 662 Y C 2.401 178.295 175.900 -0.010 0.000 1.140 662 Y CA -0.074 58.042 58.100 0.025 0.000 1.272 662 Y CB -0.151 38.368 38.460 0.099 0.000 1.114 662 Y HN 0.658 nan 8.280 nan 0.000 0.525 663 S N -1.532 114.216 115.700 0.079 0.000 2.436 663 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 663 S C 1.740 176.362 174.600 0.036 0.000 1.014 663 S CA 1.480 59.684 58.200 0.008 0.000 0.950 663 S CB -0.480 62.693 63.200 -0.045 0.000 0.784 663 S HN 0.579 nan 8.310 nan 0.000 0.504 664 H N 2.108 121.174 119.070 -0.006 0.000 2.399 664 H HA 0.154 4.710 4.556 -0.000 0.000 0.300 664 H C 2.202 177.537 175.328 0.012 0.000 1.048 664 H CA 1.624 57.672 56.048 0.001 0.000 1.370 664 H CB -0.195 29.571 29.762 0.006 0.000 1.428 664 H HN 0.523 nan 8.280 nan 0.000 0.534 665 S N -0.175 115.550 115.700 0.043 0.000 2.406 665 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 665 S C 1.886 176.428 174.600 -0.097 0.000 1.020 665 S CA 1.061 59.272 58.200 0.018 0.000 0.965 665 S CB -0.161 63.136 63.200 0.163 0.000 0.798 665 S HN 0.420 nan 8.310 nan 0.000 0.488 666 L N 0.023 121.221 121.223 -0.043 0.000 2.556 666 L HA 0.314 4.654 4.340 -0.000 0.000 0.226 666 L C 2.133 178.931 176.870 -0.120 0.000 1.089 666 L CA 0.020 54.826 54.840 -0.057 0.000 0.864 666 L CB -0.307 41.799 42.059 0.079 0.000 1.067 666 L HN 0.235 nan 8.230 nan 0.000 0.477 667 L N 1.692 122.825 121.223 -0.151 0.000 2.021 667 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 667 L C -0.483 176.287 176.870 -0.167 0.000 1.074 667 L CA 2.381 57.133 54.840 -0.147 0.000 0.760 667 L CB -1.301 40.682 42.059 -0.127 0.000 0.889 667 L HN 0.090 nan 8.230 nan 0.000 0.433 668 P HA -0.153 nan 4.420 nan 0.000 0.216 668 P C 2.008 179.212 177.300 -0.161 0.000 1.150 668 P CA 1.538 64.480 63.100 -0.263 0.000 0.843 668 P CB -0.045 31.311 31.700 -0.572 0.000 0.787 669 V N -0.376 119.436 119.914 -0.170 0.000 2.307 669 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 669 V C 2.488 178.582 176.094 -0.001 0.000 1.045 669 V CA 1.512 63.777 62.300 -0.058 0.000 1.024 669 V CB -1.307 30.491 31.823 -0.041 0.000 0.651 669 V HN 0.071 nan 8.190 nan 0.000 0.449 670 L N -0.356 120.864 121.223 -0.005 0.000 2.127 670 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 670 L C 2.603 179.486 176.870 0.022 0.000 1.089 670 L CA 1.393 56.247 54.840 0.024 0.000 0.757 670 L CB -0.706 41.346 42.059 -0.010 0.000 0.899 670 L HN 0.296 nan 8.230 nan 0.000 0.434 671 R N 0.104 120.600 120.500 -0.007 0.000 2.323 671 R HA -0.012 4.328 4.340 -0.000 0.000 0.198 671 R C 2.299 178.608 176.300 0.015 0.000 0.988 671 R CA 0.899 56.999 56.100 -0.000 0.000 1.041 671 R CB -0.369 29.919 30.300 -0.021 0.000 0.926 671 R HN 0.477 nan 8.270 nan 0.000 0.476 672 S N -0.556 115.167 115.700 0.038 0.000 2.447 672 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 672 S C 1.528 176.165 174.600 0.061 0.000 1.006 672 S CA 0.882 59.134 58.200 0.087 0.000 0.957 672 S CB -0.113 63.169 63.200 0.136 0.000 0.773 672 S HN 0.443 nan 8.310 nan 0.000 0.507 673 G N 0.664 109.469 108.800 0.007 0.000 2.148 673 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 673 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 673 G C 0.427 175.196 174.900 -0.219 0.000 0.981 673 G CA 0.555 45.593 45.100 -0.104 0.000 0.670 673 G HN 0.649 nan 8.290 nan 0.000 0.528 674 H N -1.120 117.944 119.070 -0.010 0.000 2.755 674 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 674 H C 0.909 176.248 175.328 0.018 0.000 1.055 674 H CA 0.350 56.390 56.048 -0.015 0.000 1.191 674 H CB 0.960 30.716 29.762 -0.009 0.000 1.536 674 H HN 0.279 nan 8.280 nan 0.000 0.529 675 V N 2.589 122.590 119.914 0.146 0.000 2.470 675 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 675 V C 1.139 177.353 176.094 0.201 0.000 1.040 675 V CA 0.258 62.647 62.300 0.148 0.000 1.008 675 V CB 1.548 33.459 31.823 0.145 0.000 0.990 675 V HN 0.260 nan 8.190 nan 0.000 0.477 676 K N 3.326 123.825 120.400 0.165 0.000 2.211 676 K HA 0.422 4.742 4.320 -0.000 0.000 0.201 676 K C 0.550 177.253 176.600 0.172 0.000 1.052 676 K CA 1.022 57.431 56.287 0.202 0.000 0.973 676 K CB 0.396 32.968 32.500 0.120 0.000 0.766 676 K HN 0.784 nan 8.250 nan 0.000 0.466 677 A N 0.681 123.575 122.820 0.124 0.000 2.605 677 A HA 0.597 4.917 4.320 -0.000 0.000 0.294 677 A C -2.087 175.579 177.584 0.138 0.000 1.062 677 A CA -0.686 51.411 52.037 0.101 0.000 0.682 677 A CB 0.922 19.959 19.000 0.062 0.000 1.278 677 A HN 0.148 nan 8.150 nan 0.000 0.410 678 F N 1.401 121.345 119.950 -0.011 0.000 2.539 678 F HA 0.708 5.235 4.527 0.000 0.000 0.318 678 F C -0.066 175.735 175.800 0.001 0.000 1.135 678 F CA -0.259 57.732 58.000 -0.015 0.000 0.915 678 F CB 1.713 40.698 39.000 -0.025 0.000 1.176 678 F HN 0.951 nan 8.300 nan 0.000 0.440 679 A N 5.367 128.164 122.820 -0.038 0.000 2.330 679 A HA 0.339 4.659 4.320 -0.000 0.000 0.313 679 A C -1.551 176.073 177.584 0.067 0.000 1.124 679 A CA -0.533 51.558 52.037 0.090 0.000 0.774 679 A CB 0.488 19.484 19.000 -0.007 0.000 1.198 679 A HN 0.953 nan 8.150 nan 0.000 0.465 680 H N 3.842 123.057 119.070 0.243 0.000 2.620 680 H HA 0.324 4.880 4.556 -0.000 0.000 0.313 680 H C -0.705 174.709 175.328 0.143 0.000 1.075 680 H CA -0.694 55.514 56.048 0.267 0.000 1.397 680 H CB 0.519 30.499 29.762 0.363 0.000 1.446 680 H HN 0.423 nan 8.280 nan 0.000 0.493 681 I N 6.926 127.507 120.570 0.020 0.000 2.291 681 I HA 0.015 4.185 4.170 -0.000 0.000 0.292 681 I C 1.100 177.131 176.117 -0.143 0.000 1.064 681 I CA 0.099 61.362 61.300 -0.063 0.000 1.269 681 I CB 0.137 38.109 38.000 -0.047 0.000 1.418 681 I HN 0.726 nan 8.210 nan 0.000 0.485 682 T N 2.328 116.800 114.554 -0.138 0.000 2.442 682 T HA 0.469 4.819 4.350 -0.000 0.000 0.196 682 T C 0.678 175.372 174.700 -0.010 0.000 0.744 682 T CA -0.366 61.673 62.100 -0.101 0.000 1.320 682 T CB -0.022 68.745 68.868 -0.169 0.000 1.899 682 T HN 0.497 nan 8.240 nan 0.000 0.464 683 G N -0.343 108.462 108.800 0.008 0.000 2.305 683 G HA2 0.394 4.354 3.960 -0.000 0.000 0.243 683 G HA3 0.394 4.354 3.960 -0.000 0.000 0.243 683 G C 1.180 176.078 174.900 -0.004 0.000 1.288 683 G CA 0.176 45.286 45.100 0.017 0.000 0.901 683 G HN 2.016 nan 8.290 nan 0.000 0.516 684 G N 0.962 109.750 108.800 -0.021 0.000 2.176 684 G HA2 0.184 4.144 3.960 -0.000 0.000 0.253 684 G HA3 0.184 4.144 3.960 -0.000 0.000 0.253 684 G C 1.468 176.348 174.900 -0.033 0.000 0.979 684 G CA 0.648 45.729 45.100 -0.030 0.000 0.641 684 G HN 2.756 nan 8.290 nan 0.000 0.530 685 G N -0.604 108.178 108.800 -0.029 0.000 2.575 685 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.267 685 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.267 685 G C 1.035 175.912 174.900 -0.037 0.000 1.264 685 G CA 0.477 45.559 45.100 -0.029 0.000 0.935 685 G HN 1.203 nan 8.290 nan 0.000 0.568 686 L N 0.234 121.430 121.223 -0.044 0.000 2.131 686 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 686 L C 3.031 179.884 176.870 -0.029 0.000 1.092 686 L CA 1.384 56.193 54.840 -0.052 0.000 0.759 686 L CB -0.474 41.553 42.059 -0.054 0.000 0.903 686 L HN 0.500 nan 8.230 nan 0.000 0.435 687 L N -0.841 120.372 121.223 -0.018 0.000 2.056 687 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 687 L C 2.302 179.165 176.870 -0.011 0.000 1.078 687 L CA 1.409 56.243 54.840 -0.010 0.000 0.749 687 L CB -0.427 41.626 42.059 -0.010 0.000 0.901 687 L HN 0.299 nan 8.230 nan 0.000 0.433 688 E N -0.480 119.712 120.200 -0.014 0.000 2.190 688 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 688 E C 1.885 178.482 176.600 -0.004 0.000 0.978 688 E CA 0.190 56.584 56.400 -0.008 0.000 0.839 688 E CB 0.274 29.969 29.700 -0.009 0.000 0.787 688 E HN 0.439 nan 8.360 nan 0.000 0.473 689 N N 0.648 119.343 118.700 -0.009 0.000 2.290 689 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 689 N C 1.940 177.449 175.510 -0.001 0.000 1.016 689 N CA 0.701 53.750 53.050 -0.002 0.000 0.871 689 N CB 0.156 38.638 38.487 -0.008 0.000 0.987 689 N HN 0.148 nan 8.380 nan 0.000 0.431 690 I N 1.744 122.304 120.570 -0.016 0.000 2.179 690 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 690 I C -0.744 175.372 176.117 -0.003 0.000 1.088 690 I CA 1.236 62.526 61.300 -0.017 0.000 1.357 690 I CB -1.355 36.627 38.000 -0.031 0.000 1.051 690 I HN 0.034 nan 8.210 nan 0.000 0.409 691 P HA -0.145 nan 4.420 nan 0.000 0.219 691 P C 1.321 178.627 177.300 0.010 0.000 1.146 691 P CA 1.333 64.436 63.100 0.005 0.000 0.808 691 P CB -0.134 31.569 31.700 0.004 0.000 0.779 692 R N -0.399 120.108 120.500 0.013 0.000 2.241 692 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 692 R C 1.347 177.659 176.300 0.020 0.000 1.101 692 R CA 1.273 57.384 56.100 0.017 0.000 0.995 692 R CB -0.479 29.835 30.300 0.024 0.000 0.870 692 R HN 0.238 nan 8.270 nan 0.000 0.463 693 V N -2.460 117.467 119.914 0.021 0.000 3.176 693 V HA 0.348 4.468 4.120 -0.000 0.000 0.332 693 V C 0.049 176.156 176.094 0.021 0.000 1.414 693 V CA -0.253 62.062 62.300 0.024 0.000 1.133 693 V CB -0.072 31.775 31.823 0.040 0.000 1.088 693 V HN -0.051 nan 8.190 nan 0.000 0.473 694 L N 1.028 122.261 121.223 0.016 0.000 2.342 694 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 694 L C -2.380 174.500 176.870 0.016 0.000 1.008 694 L CA -2.101 52.749 54.840 0.016 0.000 0.818 694 L CB 2.060 44.127 42.059 0.012 0.000 1.296 694 L HN -0.007 nan 8.230 nan 0.000 0.427 695 P HA -0.018 nan 4.420 nan 0.000 0.266 695 P C 0.254 177.561 177.300 0.013 0.000 1.193 695 P CA -0.065 63.044 63.100 0.016 0.000 0.770 695 P CB 0.441 32.152 31.700 0.018 0.000 0.836 696 E N 2.399 122.605 120.200 0.011 0.000 2.147 696 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 696 E C 0.828 177.434 176.600 0.009 0.000 1.005 696 E CA 1.403 57.808 56.400 0.009 0.000 0.810 696 E CB -0.420 29.285 29.700 0.008 0.000 0.736 696 E HN 0.544 nan 8.360 nan 0.000 0.460 697 K N 0.277 120.682 120.400 0.009 0.000 2.487 697 K HA 0.161 4.481 4.320 -0.000 0.000 0.192 697 K C 0.330 176.935 176.600 0.009 0.000 1.027 697 K CA 0.154 56.446 56.287 0.009 0.000 1.054 697 K CB 0.242 32.747 32.500 0.009 0.000 0.824 697 K HN 0.068 nan 8.250 nan 0.000 0.510 698 L N -0.555 120.675 121.223 0.010 0.000 2.354 698 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 698 L C 0.340 177.216 176.870 0.010 0.000 1.005 698 L CA -0.986 53.861 54.840 0.011 0.000 0.819 698 L CB 2.051 44.118 42.059 0.013 0.000 1.311 698 L HN -0.025 nan 8.230 nan 0.000 0.423 699 G N 0.503 109.309 108.800 0.010 0.000 3.251 699 G HA2 0.762 4.722 3.960 -0.000 0.000 0.248 699 G HA3 0.762 4.722 3.960 -0.000 0.000 0.248 699 G C -1.182 173.725 174.900 0.011 0.000 1.320 699 G CA -0.461 44.645 45.100 0.010 0.000 0.982 699 G HN 0.532 nan 8.290 nan 0.000 0.575 700 V N -2.501 117.421 119.914 0.012 0.000 2.841 700 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 700 V C -1.830 174.279 176.094 0.024 0.000 1.090 700 V CA -1.120 61.190 62.300 0.017 0.000 0.930 700 V CB 2.212 34.043 31.823 0.013 0.000 1.014 700 V HN 0.439 nan 8.190 nan 0.000 0.425 701 D N 4.237 124.654 120.400 0.030 0.000 2.349 701 D HA 0.636 5.276 4.640 -0.000 0.000 0.232 701 D C -0.412 175.923 176.300 0.059 0.000 1.071 701 D CA 0.132 54.153 54.000 0.036 0.000 0.832 701 D CB 1.766 42.582 40.800 0.026 0.000 1.086 701 D HN 0.624 nan 8.370 nan 0.000 0.504 702 L N 1.531 122.805 121.223 0.085 0.000 2.325 702 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 702 L C 0.025 176.969 176.870 0.122 0.000 1.023 702 L CA -0.846 54.093 54.840 0.165 0.000 0.811 702 L CB 1.749 43.960 42.059 0.253 0.000 1.249 702 L HN 0.163 nan 8.230 nan 0.000 0.431 703 D N 1.259 121.725 120.400 0.110 0.000 2.471 703 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 703 D C 0.457 176.538 176.300 -0.365 0.000 1.116 703 D CA -0.418 53.532 54.000 -0.083 0.000 0.853 703 D CB 2.265 43.028 40.800 -0.061 0.000 1.123 703 D HN 0.590 nan 8.370 nan 0.000 0.540 704 A N 3.587 125.968 122.820 -0.731 0.000 2.172 704 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 704 A C 1.736 178.665 177.584 -1.092 0.000 1.154 704 A CA 1.054 52.134 52.037 -1.596 0.000 0.701 704 A CB -0.192 18.134 19.000 -1.124 0.000 0.789 704 A HN 0.653 nan 8.150 nan 0.000 0.465 705 Q N -0.648 118.803 119.800 -0.582 0.000 2.436 705 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 705 Q C 1.879 177.666 176.000 -0.354 0.000 0.965 705 Q CA 1.453 57.014 55.803 -0.403 0.000 0.910 705 Q CB -0.116 28.475 28.738 -0.244 0.000 0.980 705 Q HN 0.864 nan 8.270 nan 0.000 0.491 706 T N -2.727 111.622 114.554 -0.342 0.000 3.081 706 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 706 T C 0.067 174.563 174.700 -0.341 0.000 1.113 706 T CA -0.327 61.663 62.100 -0.183 0.000 1.082 706 T CB -0.108 68.773 68.868 0.021 0.000 0.939 706 T HN 0.356 nan 8.240 nan 0.000 0.506 707 W N 0.558 121.471 121.300 -0.645 0.000 2.799 707 W HA 0.708 5.368 4.660 0.000 0.000 0.349 707 W C -0.499 175.456 176.519 -0.941 0.000 1.100 707 W CA -2.069 54.502 57.345 -1.290 0.000 1.174 707 W CB 1.159 30.006 29.460 -1.022 0.000 1.427 707 W HN -0.182 nan 8.180 nan 0.000 0.547 708 R N 2.915 122.943 120.500 -0.786 0.000 2.267 708 R HA 0.364 4.704 4.340 -0.000 0.000 0.319 708 R C -0.718 175.647 176.300 0.108 0.000 1.067 708 R CA -0.411 55.590 56.100 -0.165 0.000 0.936 708 R CB 0.212 30.575 30.300 0.105 0.000 1.006 708 R HN 0.735 nan 8.270 nan 0.000 0.452 709 I N 8.027 128.634 120.570 0.061 0.000 2.301 709 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 709 I C -1.820 174.445 176.117 0.246 0.000 1.046 709 I CA -2.320 59.092 61.300 0.187 0.000 1.282 709 I CB 1.372 39.404 38.000 0.053 0.000 1.409 709 I HN 0.436 nan 8.210 nan 0.000 0.484 710 P HA 0.032 nan 4.420 nan 0.000 0.264 710 P C 0.560 177.946 177.300 0.145 0.000 1.179 710 P CA -0.019 63.217 63.100 0.226 0.000 0.763 710 P CB 0.558 32.375 31.700 0.194 0.000 0.806 711 R N 1.755 122.284 120.500 0.048 0.000 2.193 711 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 711 R C 1.892 178.182 176.300 -0.016 0.000 1.110 711 R CA 0.656 56.774 56.100 0.030 0.000 0.988 711 R CB -0.622 29.688 30.300 0.017 0.000 0.871 711 R HN 0.318 nan 8.270 nan 0.000 0.458 712 V N 0.600 120.414 119.914 -0.166 0.000 2.392 712 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 712 V C 1.568 177.497 176.094 -0.275 0.000 1.059 712 V CA 1.840 63.979 62.300 -0.268 0.000 1.051 712 V CB -0.320 31.219 31.823 -0.473 0.000 0.658 712 V HN 0.170 nan 8.190 nan 0.000 0.455 713 F N 0.818 120.723 119.950 -0.074 0.000 2.146 713 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 713 F C 2.722 178.476 175.800 -0.078 0.000 1.096 713 F CA 1.622 59.533 58.000 -0.148 0.000 1.275 713 F CB -1.223 37.708 39.000 -0.114 0.000 1.008 713 F HN 0.121 nan 8.300 nan 0.000 0.480 714 S N -0.739 115.049 115.700 0.147 0.000 2.370 714 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 714 S C 1.697 176.329 174.600 0.054 0.000 1.033 714 S CA 1.374 59.620 58.200 0.077 0.000 1.011 714 S CB -0.895 62.346 63.200 0.069 0.000 0.852 714 S HN 0.612 nan 8.310 nan 0.000 0.457 715 W N 2.339 123.588 121.300 -0.084 0.000 2.355 715 W HA -0.011 4.648 4.660 -0.001 0.000 0.309 715 W C 1.710 178.160 176.519 -0.116 0.000 1.206 715 W CA 0.945 58.228 57.345 -0.103 0.000 1.284 715 W CB -0.492 28.900 29.460 -0.113 0.000 1.145 715 W HN 0.172 nan 8.180 nan 0.000 0.502 716 L N 0.343 121.503 121.223 -0.105 0.000 2.046 716 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 716 L C 2.904 179.621 176.870 -0.255 0.000 1.077 716 L CA 1.668 56.346 54.840 -0.271 0.000 0.747 716 L CB -1.141 40.809 42.059 -0.181 0.000 0.896 716 L HN 0.102 nan 8.230 nan 0.000 0.432 717 Q N 0.333 120.052 119.800 -0.135 0.000 2.061 717 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 717 Q C 2.097 177.960 176.000 -0.228 0.000 0.984 717 Q CA 1.953 57.698 55.803 -0.097 0.000 0.846 717 Q CB -0.063 28.660 28.738 -0.024 0.000 0.902 717 Q HN 0.638 nan 8.270 nan 0.000 0.421 718 Q N -0.272 119.341 119.800 -0.312 0.000 2.049 718 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 718 Q C 1.997 177.528 176.000 -0.783 0.000 0.971 718 Q CA 0.794 56.334 55.803 -0.438 0.000 0.833 718 Q CB -0.198 28.365 28.738 -0.291 0.000 0.896 718 Q HN 0.308 nan 8.270 nan 0.000 0.434 719 E N 0.780 120.516 120.200 -0.773 0.000 2.058 719 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 719 E C 2.022 178.288 176.600 -0.557 0.000 0.997 719 E CA 1.596 57.532 56.400 -0.774 0.000 0.801 719 E CB -0.324 28.684 29.700 -1.152 0.000 0.746 719 E HN 0.515 nan 8.360 nan 0.000 0.450 720 G N -0.611 107.935 108.800 -0.425 0.000 2.880 720 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 720 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 720 G C -0.324 174.551 174.900 -0.041 0.000 1.157 720 G CA 0.084 45.085 45.100 -0.165 0.000 0.779 720 G HN 0.381 nan 8.290 nan 0.000 0.539 721 H N -0.977 118.033 119.070 -0.099 0.000 2.592 721 H HA -0.140 4.416 4.556 -0.000 0.000 0.323 721 H C 0.055 175.362 175.328 -0.035 0.000 1.117 721 H CA 0.098 56.108 56.048 -0.064 0.000 1.120 721 H CB -1.884 27.843 29.762 -0.058 0.000 1.561 721 H HN 0.294 nan 8.280 nan 0.000 0.409 722 L N 0.541 121.783 121.223 0.031 0.000 2.375 722 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 722 L C 1.087 177.982 176.870 0.041 0.000 1.107 722 L CA -0.343 54.526 54.840 0.047 0.000 0.806 722 L CB 1.219 43.325 42.059 0.078 0.000 1.146 722 L HN 0.467 nan 8.230 nan 0.000 0.447 723 S N 0.492 116.213 115.700 0.034 0.000 2.655 723 S HA 0.162 4.632 4.470 -0.000 0.000 0.265 723 S C 0.772 175.385 174.600 0.022 0.000 1.240 723 S CA -0.593 57.620 58.200 0.021 0.000 0.986 723 S CB 1.286 64.493 63.200 0.012 0.000 0.985 723 S HN 0.700 nan 8.310 nan 0.000 0.562 724 E N 0.486 120.692 120.200 0.010 0.000 2.051 724 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 724 E C 2.025 178.632 176.600 0.011 0.000 0.991 724 E CA 1.557 57.962 56.400 0.008 0.000 0.799 724 E CB -0.176 29.521 29.700 -0.006 0.000 0.748 724 E HN 0.903 nan 8.360 nan 0.000 0.449 725 E N 1.186 121.388 120.200 0.004 0.000 2.051 725 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 725 E C 1.976 178.570 176.600 -0.010 0.000 0.991 725 E CA 1.666 58.065 56.400 -0.002 0.000 0.799 725 E CB -0.050 29.646 29.700 -0.006 0.000 0.748 725 E HN 0.211 nan 8.360 nan 0.000 0.449 726 E N -0.650 119.545 120.200 -0.008 0.000 2.077 726 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 726 E C 1.989 178.567 176.600 -0.037 0.000 0.989 726 E CA 1.504 57.886 56.400 -0.030 0.000 0.800 726 E CB 0.005 29.694 29.700 -0.018 0.000 0.746 726 E HN 0.317 nan 8.360 nan 0.000 0.452 727 M N 0.368 119.995 119.600 0.045 0.000 2.080 727 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 727 M C 2.460 178.800 176.300 0.067 0.000 1.068 727 M CA 1.708 57.095 55.300 0.145 0.000 1.109 727 M CB -1.254 31.437 32.600 0.152 0.000 1.342 727 M HN 0.242 nan 8.290 nan 0.000 0.405 728 A N -0.632 122.205 122.820 0.028 0.000 1.968 728 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 728 A C 2.364 179.938 177.584 -0.017 0.000 1.169 728 A CA 1.443 53.490 52.037 0.018 0.000 0.638 728 A CB -0.621 18.395 19.000 0.027 0.000 0.812 728 A HN 0.486 nan 8.150 nan 0.000 0.446 729 R N -1.227 119.246 120.500 -0.044 0.000 2.240 729 R HA -0.006 4.334 4.340 -0.000 0.000 0.203 729 R C 1.129 177.356 176.300 -0.121 0.000 1.011 729 R CA 1.547 57.607 56.100 -0.066 0.000 1.007 729 R CB 0.069 30.331 30.300 -0.062 0.000 0.911 729 R HN 0.502 nan 8.270 nan 0.000 0.468 730 T N -1.074 113.353 114.554 -0.211 0.000 3.019 730 T HA 0.237 4.587 4.350 -0.000 0.000 0.247 730 T C -0.385 174.097 174.700 -0.362 0.000 0.992 730 T CA 0.166 62.017 62.100 -0.414 0.000 1.036 730 T CB 0.279 68.638 68.868 -0.847 0.000 1.063 730 T HN -0.121 nan 8.240 nan 0.000 0.476 731 F N 2.701 122.649 119.950 -0.003 0.000 2.538 731 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 731 F C 1.144 176.868 175.800 -0.125 0.000 1.066 731 F CA -2.268 55.728 58.000 -0.006 0.000 0.946 731 F CB 1.083 40.093 39.000 0.017 0.000 1.199 731 F HN -0.010 nan 8.300 nan 0.000 0.473 732 N N -1.002 117.744 118.700 0.078 0.000 2.396 732 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 732 N C 0.652 175.968 175.510 -0.323 0.000 1.028 732 N CA 0.689 53.678 53.050 -0.102 0.000 0.893 732 N CB -0.437 38.016 38.487 -0.057 0.000 0.967 732 N HN 0.514 nan 8.380 nan 0.000 0.440 733 C N -1.318 117.487 119.300 -0.826 0.000 4.297 733 C HA -0.016 4.444 4.460 -0.000 0.000 0.290 733 C C 1.568 176.299 174.990 -0.433 0.000 1.444 733 C CA 0.535 58.925 59.018 -1.047 0.000 1.982 733 C CB -2.278 25.315 27.740 -0.245 0.000 1.276 733 C HN 1.009 nan 8.230 nan 0.000 0.797 734 G N -2.620 106.013 108.800 -0.277 0.000 2.211 734 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.201 734 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.201 734 G C -0.192 174.669 174.900 -0.065 0.000 0.997 734 G CA 0.113 45.269 45.100 0.092 0.000 0.652 734 G HN 1.225 nan 8.290 nan 0.000 0.500 735 V N 1.959 121.692 119.914 -0.302 0.000 2.293 735 V HA 0.631 4.751 4.120 -0.000 0.000 0.275 735 V C 1.433 177.427 176.094 -0.166 0.000 1.021 735 V CA 0.448 62.547 62.300 -0.334 0.000 0.815 735 V CB 0.865 32.262 31.823 -0.710 0.000 1.025 735 V HN 0.495 nan 8.190 nan 0.000 0.448 736 G N 3.315 112.111 108.800 -0.007 0.000 2.551 736 G HA2 0.458 4.418 3.960 -0.000 0.000 0.216 736 G HA3 0.458 4.418 3.960 -0.000 0.000 0.216 736 G C 0.445 175.498 174.900 0.254 0.000 1.137 736 G CA 0.858 46.086 45.100 0.213 0.000 0.798 736 G HN 0.922 nan 8.290 nan 0.000 0.536 737 A N -1.334 121.430 122.820 -0.092 0.000 2.606 737 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 737 A C -1.794 175.514 177.584 -0.459 0.000 1.082 737 A CA -0.390 51.448 52.037 -0.332 0.000 0.685 737 A CB 1.733 20.339 19.000 -0.657 0.000 1.284 737 A HN 0.374 nan 8.150 nan 0.000 0.408 738 V N 1.265 120.849 119.914 -0.550 0.000 2.789 738 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 738 V C -0.798 175.026 176.094 -0.451 0.000 1.073 738 V CA -0.418 61.642 62.300 -0.400 0.000 0.921 738 V CB 1.771 33.444 31.823 -0.251 0.000 1.009 738 V HN 0.763 nan 8.190 nan 0.000 0.426 739 L N 4.316 125.370 121.223 -0.282 0.000 2.346 739 L HA 0.702 5.042 4.340 -0.000 0.000 0.274 739 L C -0.858 175.970 176.870 -0.070 0.000 1.007 739 L CA -0.977 53.769 54.840 -0.157 0.000 0.818 739 L CB 2.159 44.154 42.059 -0.106 0.000 1.284 739 L HN 0.303 nan 8.230 nan 0.000 0.424 740 V N 3.553 123.458 119.914 -0.015 0.000 2.398 740 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 740 V C -0.062 176.054 176.094 0.036 0.000 1.026 740 V CA -0.451 61.856 62.300 0.010 0.000 0.868 740 V CB 1.979 33.815 31.823 0.021 0.000 0.982 740 V HN 0.493 nan 8.190 nan 0.000 0.443 741 V N 2.828 122.760 119.914 0.030 0.000 3.114 741 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 741 V C 0.136 176.250 176.094 0.033 0.000 1.168 741 V CA -0.764 61.561 62.300 0.042 0.000 1.015 741 V CB 2.661 34.504 31.823 0.034 0.000 1.050 741 V HN 0.934 nan 8.190 nan 0.000 0.433 742 S N 1.444 117.168 115.700 0.039 0.000 2.576 742 S HA 0.181 4.651 4.470 -0.000 0.000 0.272 742 S C 0.857 175.464 174.600 0.013 0.000 1.352 742 S CA -0.058 58.159 58.200 0.028 0.000 1.021 742 S CB 0.453 63.674 63.200 0.036 0.000 0.887 742 S HN 0.712 nan 8.310 nan 0.000 0.542 743 K N 1.086 121.493 120.400 0.011 0.000 2.103 743 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 743 K C 1.994 178.591 176.600 -0.004 0.000 1.048 743 K CA 1.950 58.241 56.287 0.007 0.000 0.930 743 K CB -0.284 32.221 32.500 0.009 0.000 0.716 743 K HN 0.670 nan 8.250 nan 0.000 0.444 744 E N 0.676 120.871 120.200 -0.009 0.000 2.153 744 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 744 E C 1.793 178.361 176.600 -0.054 0.000 0.988 744 E CA 0.889 57.274 56.400 -0.025 0.000 0.811 744 E CB 0.049 29.736 29.700 -0.022 0.000 0.746 744 E HN 0.172 nan 8.360 nan 0.000 0.466 745 Q N -0.250 119.514 119.800 -0.060 0.000 2.472 745 Q HA 0.035 4.375 4.340 -0.000 0.000 0.208 745 Q C 1.599 177.565 176.000 -0.056 0.000 0.958 745 Q CA 0.662 56.407 55.803 -0.096 0.000 0.932 745 Q CB 0.148 28.834 28.738 -0.087 0.000 1.007 745 Q HN 0.321 nan 8.270 nan 0.000 0.508 746 T N 1.033 115.569 114.554 -0.030 0.000 2.684 746 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 746 T C 1.699 176.387 174.700 -0.020 0.000 1.036 746 T CA 1.740 63.831 62.100 -0.015 0.000 1.148 746 T CB -0.029 68.840 68.868 0.001 0.000 0.863 746 T HN 0.282 nan 8.240 nan 0.000 0.436 747 E N 1.209 121.394 120.200 -0.024 0.000 2.038 747 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 747 E C 2.375 178.957 176.600 -0.030 0.000 1.000 747 E CA 1.353 57.739 56.400 -0.023 0.000 0.803 747 E CB -0.433 29.254 29.700 -0.022 0.000 0.750 747 E HN 0.322 nan 8.360 nan 0.000 0.448 748 Q N 0.109 119.881 119.800 -0.047 0.000 2.077 748 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 748 Q C 2.143 178.125 176.000 -0.030 0.000 0.989 748 Q CA 1.735 57.509 55.803 -0.049 0.000 0.853 748 Q CB -0.263 28.418 28.738 -0.095 0.000 0.907 748 Q HN 0.393 nan 8.270 nan 0.000 0.418 749 I N 0.780 121.331 120.570 -0.033 0.000 2.202 749 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 749 I C 2.557 178.661 176.117 -0.023 0.000 1.091 749 I CA 0.832 62.120 61.300 -0.020 0.000 1.368 749 I CB -1.116 36.873 38.000 -0.018 0.000 1.058 749 I HN 0.229 nan 8.210 nan 0.000 0.410 750 L N 0.115 121.321 121.223 -0.029 0.000 2.046 750 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 750 L C 2.834 179.684 176.870 -0.034 0.000 1.077 750 L CA 1.365 56.181 54.840 -0.041 0.000 0.747 750 L CB -0.613 41.426 42.059 -0.034 0.000 0.896 750 L HN 0.196 nan 8.230 nan 0.000 0.432 751 R N -0.117 120.371 120.500 -0.020 0.000 2.081 751 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 751 R C 2.387 178.691 176.300 0.007 0.000 1.131 751 R CA 1.348 57.441 56.100 -0.013 0.000 0.960 751 R CB -0.779 29.514 30.300 -0.012 0.000 0.856 751 R HN 0.450 nan 8.270 nan 0.000 0.436 752 G N 1.393 110.211 108.800 0.031 0.000 2.421 752 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 752 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 752 G C 1.473 176.468 174.900 0.159 0.000 1.171 752 G CA 0.724 45.888 45.100 0.106 0.000 0.775 752 G HN 0.164 nan 8.290 nan 0.000 0.543 753 I N 0.315 120.919 120.570 0.057 0.000 2.163 753 I HA -0.255 3.914 4.170 -0.000 0.000 0.243 753 I C 2.880 179.011 176.117 0.024 0.000 1.085 753 I CA 1.684 63.001 61.300 0.029 0.000 1.347 753 I CB -0.295 37.673 38.000 -0.055 0.000 1.044 753 I HN 0.273 nan 8.210 nan 0.000 0.408 754 Q N 0.827 120.618 119.800 -0.016 0.000 2.084 754 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 754 Q C 2.238 178.219 176.000 -0.032 0.000 0.978 754 Q CA 1.649 57.432 55.803 -0.034 0.000 0.844 754 Q CB -0.033 28.677 28.738 -0.047 0.000 0.898 754 Q HN 0.528 nan 8.270 nan 0.000 0.426 755 Q N -0.767 119.006 119.800 -0.045 0.000 2.234 755 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 755 Q C 0.629 176.467 176.000 -0.269 0.000 0.980 755 Q CA 1.466 57.179 55.803 -0.150 0.000 0.869 755 Q CB 0.061 28.692 28.738 -0.180 0.000 0.912 755 Q HN 0.536 nan 8.270 nan 0.000 0.436 756 H N -0.307 118.755 119.070 -0.013 0.000 2.507 756 H HA 0.204 4.760 4.556 -0.000 0.000 0.294 756 H C -0.492 174.846 175.328 0.017 0.000 1.064 756 H CA -0.131 55.916 56.048 -0.002 0.000 1.138 756 H CB 0.417 30.169 29.762 -0.017 0.000 1.515 756 H HN 0.024 nan 8.280 nan 0.000 0.547 757 K N 0.500 120.935 120.400 0.058 0.000 3.129 757 K HA -0.164 4.156 4.320 -0.000 0.000 0.273 757 K C -0.690 175.949 176.600 0.064 0.000 1.123 757 K CA 0.487 56.803 56.287 0.048 0.000 0.800 757 K CB -1.208 31.323 32.500 0.051 0.000 1.238 757 K HN 0.461 nan 8.250 nan 0.000 0.492 758 E N 0.963 121.194 120.200 0.052 0.000 2.264 758 E HA 0.344 4.694 4.350 -0.000 0.000 0.260 758 E C -0.497 176.060 176.600 -0.072 0.000 0.961 758 E CA -0.621 55.798 56.400 0.032 0.000 0.834 758 E CB 1.716 31.452 29.700 0.061 0.000 1.230 758 E HN 0.269 nan 8.360 nan 0.000 0.412 759 E N 0.209 120.323 120.200 -0.143 0.000 2.199 759 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 759 E C -1.642 174.566 176.600 -0.653 0.000 0.899 759 E CA -0.652 55.534 56.400 -0.357 0.000 0.772 759 E CB 1.447 30.987 29.700 -0.267 0.000 1.155 759 E HN 0.515 nan 8.360 nan 0.000 0.408 760 A N 4.407 126.679 122.820 -0.915 0.000 2.606 760 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 760 A C -1.886 175.176 177.584 -0.870 0.000 1.082 760 A CA -0.811 50.734 52.037 -0.821 0.000 0.685 760 A CB 1.220 20.013 19.000 -0.346 0.000 1.284 760 A HN 0.636 nan 8.150 nan 0.000 0.408 761 W N 0.102 121.410 121.300 0.013 0.000 3.118 761 W HA 0.476 5.136 4.660 0.000 0.000 0.328 761 W C -1.020 175.516 176.519 0.027 0.000 1.239 761 W CA -0.795 56.576 57.345 0.043 0.000 1.176 761 W CB 1.725 31.247 29.460 0.104 0.000 1.433 761 W HN 0.514 nan 8.180 nan 0.000 0.562 762 V N 3.650 123.724 119.914 0.266 0.000 2.446 762 V HA -0.082 4.038 4.120 -0.000 0.000 0.276 762 V C 1.011 177.235 176.094 0.216 0.000 1.030 762 V CA 0.639 63.044 62.300 0.174 0.000 1.033 762 V CB 0.192 32.085 31.823 0.117 0.000 0.993 762 V HN 0.538 nan 8.190 nan 0.000 0.477 763 I N 2.273 122.959 120.570 0.192 0.000 4.057 763 I HA 0.718 4.887 4.170 -0.000 0.000 0.334 763 I C 0.797 177.037 176.117 0.205 0.000 1.308 763 I CA 0.462 61.920 61.300 0.265 0.000 1.125 763 I CB 0.489 38.644 38.000 0.257 0.000 1.034 763 I HN 0.642 nan 8.210 nan 0.000 0.401 764 G N 0.994 109.867 108.800 0.121 0.000 2.335 764 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 764 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 764 G C -1.474 173.458 174.900 0.055 0.000 1.261 764 G CA 0.060 45.212 45.100 0.087 0.000 0.871 764 G HN 0.398 nan 8.290 nan 0.000 0.491 765 S N -1.606 114.120 115.700 0.042 0.000 2.627 765 S HA 0.759 5.229 4.470 -0.000 0.000 0.283 765 S C -0.745 173.869 174.600 0.023 0.000 1.127 765 S CA -0.716 57.502 58.200 0.030 0.000 0.863 765 S CB 1.703 64.919 63.200 0.027 0.000 1.121 765 S HN 1.188 nan 8.310 nan 0.000 0.479 766 V N 1.366 121.292 119.914 0.020 0.000 2.614 766 V HA 0.598 4.718 4.120 -0.000 0.000 0.291 766 V C -0.204 175.900 176.094 0.016 0.000 1.049 766 V CA -0.159 62.151 62.300 0.017 0.000 1.038 766 V CB 1.088 32.921 31.823 0.017 0.000 0.980 766 V HN 0.766 nan 8.190 nan 0.000 0.481 767 V N 3.043 122.966 119.914 0.015 0.000 3.049 767 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 767 V C 0.145 176.246 176.094 0.011 0.000 1.148 767 V CA -0.604 61.704 62.300 0.013 0.000 0.990 767 V CB 2.366 34.198 31.823 0.014 0.000 1.039 767 V HN 1.068 nan 8.190 nan 0.000 0.430 768 A N 4.226 127.052 122.820 0.010 0.000 2.445 768 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 768 A C 0.401 177.990 177.584 0.008 0.000 1.075 768 A CA 0.011 52.054 52.037 0.009 0.000 0.777 768 A CB 0.214 19.219 19.000 0.008 0.000 1.013 768 A HN 0.839 nan 8.150 nan 0.000 0.493 775 R N -0.112 120.390 120.500 0.004 0.000 2.073 775 R HA 0.160 4.500 4.340 -0.000 0.000 0.229 775 R C 0.196 176.501 176.300 0.007 0.000 1.120 775 R CA 0.965 57.068 56.100 0.005 0.000 0.967 775 R CB 0.200 30.503 30.300 0.005 0.000 0.862 775 R HN 0.263 nan 8.270 nan 0.000 0.436 776 V N 2.254 122.172 119.914 0.007 0.000 2.370 776 V HA 0.249 4.369 4.120 -0.000 0.000 0.283 776 V C -0.504 175.600 176.094 0.016 0.000 1.023 776 V CA -0.557 61.750 62.300 0.012 0.000 0.857 776 V CB 1.591 33.418 31.823 0.007 0.000 0.985 776 V HN 0.108 nan 8.190 nan 0.000 0.443 777 K N 3.871 124.285 120.400 0.023 0.000 2.274 777 K HA 0.655 4.975 4.320 -0.000 0.000 0.262 777 K C -1.305 175.321 176.600 0.043 0.000 0.961 777 K CA -0.674 55.628 56.287 0.025 0.000 0.833 777 K CB 2.471 34.981 32.500 0.016 0.000 1.102 777 K HN 0.422 nan 8.250 nan 0.000 0.436 778 V N 3.952 123.893 119.914 0.045 0.000 2.304 778 V HA 0.216 4.336 4.120 -0.000 0.000 0.278 778 V C 0.061 176.162 176.094 0.011 0.000 1.018 778 V CA -0.805 61.537 62.300 0.071 0.000 0.814 778 V CB 0.920 32.813 31.823 0.117 0.000 1.021 778 V HN 0.614 nan 8.190 nan 0.000 0.440 779 K N 3.630 124.019 120.400 -0.017 0.000 2.144 779 K HA 0.300 4.619 4.320 -0.000 0.000 0.270 779 K C 0.552 177.081 176.600 -0.118 0.000 1.005 779 K CA -0.272 55.982 56.287 -0.055 0.000 0.932 779 K CB 0.430 32.902 32.500 -0.046 0.000 1.021 779 K HN 0.707 nan 8.250 nan 0.000 0.462 780 N N 1.594 120.227 118.700 -0.111 0.000 2.782 780 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 780 N C 0.579 175.977 175.510 -0.187 0.000 1.101 780 N CA 0.695 53.659 53.050 -0.144 0.000 0.764 780 N CB -1.206 37.180 38.487 -0.169 0.000 1.122 780 N HN 0.519 nan 8.380 nan 0.000 0.561 781 L N 0.669 121.797 121.223 -0.159 0.000 1.976 781 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 781 L C 2.207 179.003 176.870 -0.124 0.000 1.071 781 L CA 1.692 56.433 54.840 -0.165 0.000 0.746 781 L CB -0.422 41.591 42.059 -0.077 0.000 0.890 781 L HN 0.365 nan 8.230 nan 0.000 0.432 782 I N -0.637 119.887 120.570 -0.076 0.000 2.252 782 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 782 I C 2.355 178.432 176.117 -0.066 0.000 1.102 782 I CA 1.378 62.646 61.300 -0.053 0.000 1.385 782 I CB -0.254 37.728 38.000 -0.030 0.000 1.064 782 I HN 0.395 nan 8.210 nan 0.000 0.414 783 E N -0.250 119.903 120.200 -0.078 0.000 2.204 783 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 783 E C 2.147 178.684 176.600 -0.105 0.000 0.990 783 E CA 1.454 57.806 56.400 -0.081 0.000 0.821 783 E CB -0.080 29.571 29.700 -0.081 0.000 0.750 783 E HN 0.324 nan 8.360 nan 0.000 0.477 784 S N 0.012 115.623 115.700 -0.148 0.000 2.478 784 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 784 S C 0.998 175.505 174.600 -0.155 0.000 1.008 784 S CA -0.147 57.939 58.200 -0.190 0.000 0.928 784 S CB 0.094 63.107 63.200 -0.311 0.000 0.781 784 S HN 0.234 nan 8.310 nan 0.000 0.518 785 M N 0.000 119.531 119.600 -0.115 0.000 2.572 785 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 785 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 785 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 785 M HN 0.000 nan 8.290 nan 0.000 0.411