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 3a0r_1_A DATA FIRST_RESID 415 DATA SEQUENCE FSESILESLE TAIITLSKDG RITEWNKKAE QLFGLKKENV LGRRLKDLPD DATA SEQUENCE FEEIGSVAES VFENKEPVFL NFYKFGERYF NIRFSPFRNA KTQLLEGVII DATA SEQUENCE TIDDVTELYK YEEERKRRER LSILGEMTAR VAHEIRNPIT IIGGFIMRMK DATA SEQUENCE KHLDDPETLK KYINIITNEL SRLETIVKEI LEYSKERXVL EFTEFNLNEL DATA SEQUENCE IREVYVLFEE KIRKMNIDFC FETDNEDLRV EADRTRIKQV LINLVQNAIE DATA SEQUENCE ATGENGKIKI TSEDMYTKVR VSVWNSGPPI PEELKEKIFS PFFTTXXXXX DATA SEQUENCE XLGLSICRKI IEDEHGGKIW TENRENGVVF IFEIPKTPEK R 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 415 F HA 0.000 nan 4.527 nan 0.000 0.279 415 F C 0.000 175.796 175.800 -0.007 0.000 0.967 415 F CA 0.000 57.992 58.000 -0.012 0.000 1.383 415 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 416 S N -0.312 115.349 115.700 -0.065 0.000 3.089 416 S HA -0.104 4.373 4.470 0.011 0.000 0.857 416 S C -0.523 173.955 174.600 -0.203 0.000 1.012 416 S CA 0.367 58.516 58.200 -0.086 0.000 1.286 416 S CB -0.531 62.668 63.200 -0.002 0.000 0.913 416 S HN 1.252 nan 8.310 nan 0.000 0.247 417 E N 1.738 121.852 120.200 -0.143 0.000 2.342 417 E HA 0.689 5.046 4.350 0.011 0.000 0.257 417 E C 1.069 177.632 176.600 -0.062 0.000 1.150 417 E CA 0.092 56.447 56.400 -0.076 0.000 0.926 417 E CB 1.217 30.881 29.700 -0.061 0.000 1.074 417 E HN 1.360 nan 8.360 nan 0.000 0.449 418 S N 1.155 116.835 115.700 -0.034 0.000 2.855 418 S HA 0.263 4.740 4.470 0.011 0.000 0.249 418 S C 0.968 175.559 174.600 -0.015 0.000 1.033 418 S CA -0.451 57.735 58.200 -0.024 0.000 1.038 418 S CB -0.384 62.810 63.200 -0.009 0.000 0.960 418 S HN 0.529 nan 8.310 nan 0.000 0.548 419 I N 1.001 121.560 120.570 -0.019 0.000 2.429 419 I HA -0.014 4.163 4.170 0.011 0.000 0.247 419 I C 2.342 178.448 176.117 -0.019 0.000 1.099 419 I CA 0.750 62.042 61.300 -0.013 0.000 1.422 419 I CB -0.290 37.703 38.000 -0.012 0.000 1.112 419 I HN 0.371 nan 8.210 nan 0.000 0.430 420 L N 0.287 121.492 121.223 -0.030 0.000 2.013 420 L HA -0.212 4.134 4.340 0.011 0.000 0.212 420 L C 2.317 179.167 176.870 -0.034 0.000 1.073 420 L CA 1.980 56.799 54.840 -0.035 0.000 0.753 420 L CB -1.402 40.627 42.059 -0.050 0.000 0.890 420 L HN 0.294 nan 8.230 nan 0.000 0.432 421 E N 0.745 120.922 120.200 -0.038 0.000 2.399 421 E HA -0.396 3.961 4.350 0.011 0.000 0.231 421 E C 1.512 178.092 176.600 -0.034 0.000 1.124 421 E CA 2.451 58.828 56.400 -0.039 0.000 0.941 421 E CB -0.267 29.415 29.700 -0.030 0.000 0.790 421 E HN 0.861 nan 8.360 nan 0.000 0.461 422 S N -1.112 114.575 115.700 -0.022 0.000 2.629 422 S HA 0.262 4.738 4.470 0.011 0.000 0.236 422 S C 0.662 175.254 174.600 -0.014 0.000 1.010 422 S CA -0.508 57.682 58.200 -0.016 0.000 0.981 422 S CB 0.423 63.624 63.200 0.001 0.000 0.919 422 S HN 0.182 nan 8.310 nan 0.000 0.514 423 L N 1.921 123.133 121.223 -0.017 0.000 2.828 423 L HA 0.552 4.898 4.340 0.011 0.000 0.233 423 L C 0.092 176.951 176.870 -0.017 0.000 1.250 423 L CA -0.060 54.772 54.840 -0.013 0.000 1.125 423 L CB 0.096 42.148 42.059 -0.010 0.000 1.432 423 L HN 0.178 nan 8.230 nan 0.000 0.444 424 E N -1.169 119.018 120.200 -0.022 0.000 3.611 424 E HA 0.304 4.660 4.350 0.011 0.000 0.111 424 E C 0.567 177.154 176.600 -0.023 0.000 1.120 424 E CA 0.001 56.388 56.400 -0.023 0.000 0.766 424 E CB 0.367 30.049 29.700 -0.030 0.000 1.996 424 E HN 0.186 nan 8.360 nan 0.000 0.453 425 T N -1.170 113.367 114.554 -0.028 0.000 4.593 425 T HA 0.735 5.091 4.350 0.011 0.000 0.269 425 T C 0.167 174.829 174.700 -0.062 0.000 0.942 425 T CA 0.031 62.113 62.100 -0.030 0.000 1.517 425 T CB -0.125 68.733 68.868 -0.016 0.000 2.123 425 T HN 0.451 nan 8.240 nan 0.000 0.377 426 A N 0.045 122.812 122.820 -0.089 0.000 2.449 426 A HA 0.771 5.098 4.320 0.011 0.000 0.302 426 A C -1.115 176.362 177.584 -0.179 0.000 1.048 426 A CA -1.113 50.837 52.037 -0.146 0.000 0.708 426 A CB 0.832 19.735 19.000 -0.162 0.000 1.274 426 A HN 0.839 nan 8.150 nan 0.000 0.410 427 I N 0.367 120.807 120.570 -0.218 0.000 2.827 427 I HA 0.628 4.805 4.170 0.011 0.000 0.298 427 I C -1.118 174.859 176.117 -0.234 0.000 1.235 427 I CA -0.434 60.743 61.300 -0.205 0.000 1.021 427 I CB 2.268 40.182 38.000 -0.143 0.000 1.259 427 I HN 0.496 nan 8.210 nan 0.000 0.427 428 I N 2.531 122.987 120.570 -0.191 0.000 2.607 428 I HA 0.369 4.545 4.170 0.011 0.000 0.290 428 I C -0.754 175.355 176.117 -0.014 0.000 1.129 428 I CA -0.392 60.840 61.300 -0.114 0.000 1.042 428 I CB 2.663 40.564 38.000 -0.164 0.000 1.242 428 I HN 0.530 nan 8.210 nan 0.000 0.421 429 T N 6.833 121.425 114.554 0.063 0.000 2.749 429 T HA 0.545 4.901 4.350 0.011 0.000 0.287 429 T C -0.306 174.491 174.700 0.161 0.000 0.970 429 T CA -0.345 61.832 62.100 0.128 0.000 0.980 429 T CB 0.515 69.474 68.868 0.152 0.000 0.924 429 T HN 0.249 nan 8.240 nan 0.000 0.456 430 L N 3.994 125.336 121.223 0.198 0.000 2.294 430 L HA 0.399 4.745 4.340 0.011 0.000 0.283 430 L C 0.857 177.891 176.870 0.274 0.000 1.015 430 L CA -0.695 54.275 54.840 0.217 0.000 0.831 430 L CB 1.191 43.397 42.059 0.245 0.000 1.217 430 L HN 0.681 nan 8.230 nan 0.000 0.420 431 S N 2.019 117.845 115.700 0.210 0.000 2.596 431 S HA 0.079 4.556 4.470 0.011 0.000 0.262 431 S C 0.942 175.682 174.600 0.233 0.000 1.218 431 S CA -0.796 57.530 58.200 0.209 0.000 0.998 431 S CB 0.360 63.633 63.200 0.123 0.000 1.060 431 S HN 0.738 nan 8.310 nan 0.000 0.552 432 K N 0.492 120.995 120.400 0.172 0.000 2.675 432 K HA -0.101 4.225 4.320 0.011 0.000 0.194 432 K C -0.380 176.007 176.600 -0.355 0.000 1.029 432 K CA 1.314 57.595 56.287 -0.010 0.000 0.980 432 K CB -0.474 32.061 32.500 0.059 0.000 0.803 432 K HN 0.527 nan 8.250 nan 0.000 0.493 433 D N -0.535 119.730 120.400 -0.224 0.000 2.680 433 D HA 0.091 4.738 4.640 0.011 0.000 0.295 433 D C 0.985 177.189 176.300 -0.161 0.000 1.097 433 D CA 0.675 54.541 54.000 -0.223 0.000 0.952 433 D CB 0.486 41.221 40.800 -0.108 0.000 1.491 433 D HN 0.300 nan 8.370 nan 0.000 0.486 434 G N 1.054 109.834 108.800 -0.033 0.000 2.370 434 G HA2 -0.054 3.913 3.960 0.011 0.000 0.225 434 G HA3 -0.054 3.913 3.960 0.011 0.000 0.225 434 G C -0.446 174.481 174.900 0.045 0.000 1.109 434 G CA -0.767 44.360 45.100 0.044 0.000 0.871 434 G HN 0.054 nan 8.290 nan 0.000 0.498 435 R N -0.411 120.120 120.500 0.053 0.000 2.589 435 R HA 0.738 5.085 4.340 0.011 0.000 0.293 435 R C 0.020 176.367 176.300 0.078 0.000 0.963 435 R CA -0.810 55.316 56.100 0.043 0.000 0.905 435 R CB 1.521 31.834 30.300 0.022 0.000 1.144 435 R HN 0.230 nan 8.270 nan 0.000 0.459 436 I N 1.024 121.639 120.570 0.074 0.000 2.385 436 I HA 0.210 4.386 4.170 0.011 0.000 0.294 436 I C 0.917 177.094 176.117 0.100 0.000 0.988 436 I CA -0.148 61.221 61.300 0.115 0.000 1.265 436 I CB 1.942 40.048 38.000 0.176 0.000 1.388 436 I HN 0.668 nan 8.210 nan 0.000 0.480 437 T N 2.270 116.892 114.554 0.114 0.000 3.000 437 T HA 0.180 4.537 4.350 0.011 0.000 0.248 437 T C -0.104 174.657 174.700 0.101 0.000 1.034 437 T CA 0.168 62.326 62.100 0.097 0.000 1.060 437 T CB 0.032 68.962 68.868 0.103 0.000 0.983 437 T HN 0.577 nan 8.240 nan 0.000 0.482 438 E N 0.494 120.766 120.200 0.121 0.000 2.274 438 E HA 0.325 4.681 4.350 0.011 0.000 0.269 438 E C -1.860 174.847 176.600 0.178 0.000 0.891 438 E CA -0.677 55.798 56.400 0.124 0.000 0.784 438 E CB 1.426 31.165 29.700 0.065 0.000 1.225 438 E HN 0.274 nan 8.360 nan 0.000 0.412 439 W N 5.031 126.325 121.300 -0.009 0.000 2.299 439 W HA 0.370 5.037 4.660 0.011 0.000 0.319 439 W C -0.415 176.106 176.519 0.002 0.000 1.008 439 W CA -0.774 56.565 57.345 -0.011 0.000 1.384 439 W CB 0.916 30.368 29.460 -0.014 0.000 1.220 439 W HN 0.556 nan 8.180 nan 0.000 0.402 440 N N 3.971 122.575 118.700 -0.160 0.000 2.345 440 N HA -0.112 4.634 4.740 0.011 0.000 0.243 440 N C 1.187 176.655 175.510 -0.070 0.000 1.246 440 N CA 0.948 53.932 53.050 -0.110 0.000 0.863 440 N CB 1.003 39.395 38.487 -0.158 0.000 1.096 440 N HN 0.446 nan 8.380 nan 0.000 0.446 441 K N 1.859 122.262 120.400 0.005 0.000 2.147 441 K HA -0.171 4.155 4.320 0.011 0.000 0.205 441 K C 1.280 177.892 176.600 0.020 0.000 1.049 441 K CA 1.242 57.557 56.287 0.046 0.000 0.936 441 K CB 0.030 32.554 32.500 0.041 0.000 0.722 441 K HN 0.419 nan 8.250 nan 0.000 0.446 442 K N 0.842 121.225 120.400 -0.028 0.000 2.296 442 K HA 0.034 4.360 4.320 0.011 0.000 0.200 442 K C 1.720 178.275 176.600 -0.074 0.000 1.048 442 K CA 0.774 57.039 56.287 -0.037 0.000 0.966 442 K CB 0.018 32.493 32.500 -0.041 0.000 0.754 442 K HN 0.128 nan 8.250 nan 0.000 0.466 443 A N 1.065 123.787 122.820 -0.164 0.000 1.858 443 A HA -0.215 4.111 4.320 0.011 0.000 0.216 443 A C 1.855 179.428 177.584 -0.018 0.000 1.190 443 A CA 1.854 53.727 52.037 -0.274 0.000 0.617 443 A CB -0.589 17.911 19.000 -0.833 0.000 0.827 443 A HN 0.465 nan 8.150 nan 0.000 0.443 444 E N 0.196 120.468 120.200 0.121 0.000 2.065 444 E HA -0.222 4.135 4.350 0.011 0.000 0.201 444 E C 0.819 177.563 176.600 0.240 0.000 1.016 444 E CA 1.227 57.893 56.400 0.443 0.000 0.818 444 E CB -0.263 29.651 29.700 0.357 0.000 0.749 444 E HN 0.638 nan 8.360 nan 0.000 0.453 445 Q N 0.282 120.146 119.800 0.106 0.000 3.151 445 Q HA 0.061 4.408 4.340 0.011 0.000 0.277 445 Q C 0.005 175.980 176.000 -0.042 0.000 1.343 445 Q CA 0.334 56.161 55.803 0.040 0.000 0.925 445 Q CB 0.415 29.166 28.738 0.023 0.000 1.771 445 Q HN 0.167 nan 8.270 nan 0.000 0.514 446 L N -1.698 119.471 121.223 -0.090 0.000 2.579 446 L HA 0.009 4.356 4.340 0.011 0.000 0.301 446 L C -0.123 176.409 176.870 -0.562 0.000 1.133 446 L CA 0.654 55.261 54.840 -0.388 0.000 1.545 446 L CB 0.359 42.028 42.059 -0.650 0.000 2.643 446 L HN 0.277 nan 8.230 nan 0.000 0.517 447 F N -0.340 119.698 119.950 0.146 0.000 2.729 447 F HA 0.590 5.125 4.527 0.012 0.000 0.315 447 F C 1.744 177.697 175.800 0.254 0.000 1.102 447 F CA 0.330 58.472 58.000 0.237 0.000 1.204 447 F CB 0.734 39.947 39.000 0.355 0.000 1.052 447 F HN 0.037 nan 8.300 nan 0.000 0.551 448 G N 1.002 109.984 108.800 0.304 0.000 2.220 448 G HA2 -0.320 3.647 3.960 0.011 0.000 0.269 448 G HA3 -0.320 3.647 3.960 0.011 0.000 0.269 448 G C 0.117 175.130 174.900 0.189 0.000 0.977 448 G CA 0.477 45.704 45.100 0.212 0.000 0.634 448 G HN 0.313 nan 8.290 nan 0.000 0.539 449 L N 0.035 121.402 121.223 0.240 0.000 2.354 449 L HA 0.547 4.894 4.340 0.011 0.000 0.269 449 L C 0.547 177.476 176.870 0.099 0.000 1.005 449 L CA -1.147 53.752 54.840 0.097 0.000 0.819 449 L CB 1.760 43.797 42.059 -0.037 0.000 1.311 449 L HN -0.023 nan 8.230 nan 0.000 0.423 450 K N 1.115 121.511 120.400 -0.006 0.000 2.107 450 K HA 0.175 4.502 4.320 0.011 0.000 0.251 450 K C 0.559 177.043 176.600 -0.194 0.000 1.012 450 K CA -0.561 55.734 56.287 0.013 0.000 0.920 450 K CB 1.400 33.914 32.500 0.022 0.000 1.033 450 K HN 0.434 nan 8.250 nan 0.000 0.478 451 K N 1.542 121.924 120.400 -0.029 0.000 2.059 451 K HA -0.269 4.058 4.320 0.011 0.000 0.212 451 K C 1.355 177.857 176.600 -0.165 0.000 1.050 451 K CA 2.109 58.355 56.287 -0.069 0.000 0.927 451 K CB 0.111 32.701 32.500 0.149 0.000 0.714 451 K HN 0.450 nan 8.250 nan 0.000 0.447 452 E N 0.284 120.427 120.200 -0.095 0.000 2.072 452 E HA -0.127 4.230 4.350 0.011 0.000 0.191 452 E C 1.236 177.762 176.600 -0.122 0.000 0.985 452 E CA 1.588 57.939 56.400 -0.081 0.000 0.801 452 E CB -0.114 29.560 29.700 -0.042 0.000 0.750 452 E HN 0.431 nan 8.360 nan 0.000 0.452 453 N N -0.161 118.450 118.700 -0.149 0.000 2.449 453 N HA -0.015 4.732 4.740 0.011 0.000 0.191 453 N C 0.697 176.068 175.510 -0.232 0.000 1.161 453 N CA 0.487 53.445 53.050 -0.153 0.000 0.863 453 N CB 0.715 39.132 38.487 -0.117 0.000 0.980 453 N HN 0.115 nan 8.380 nan 0.000 0.458 454 V N -3.462 116.250 119.914 -0.338 0.000 3.451 454 V HA 0.306 4.433 4.120 0.011 0.000 0.288 454 V C 0.368 176.267 176.094 -0.326 0.000 1.502 454 V CA -0.367 61.666 62.300 -0.444 0.000 1.026 454 V CB -0.308 30.982 31.823 -0.889 0.000 0.840 454 V HN 0.020 nan 8.190 nan 0.000 0.437 455 L N 3.060 124.152 121.223 -0.220 0.000 2.540 455 L HA 0.457 4.804 4.340 0.011 0.000 0.276 455 L C 1.556 178.381 176.870 -0.074 0.000 1.212 455 L CA 1.689 56.466 54.840 -0.105 0.000 0.893 455 L CB 0.488 42.513 42.059 -0.057 0.000 1.138 455 L HN 0.651 nan 8.230 nan 0.000 0.491 456 G N 3.102 111.881 108.800 -0.035 0.000 2.225 456 G HA2 -0.292 3.675 3.960 0.011 0.000 0.267 456 G HA3 -0.292 3.675 3.960 0.011 0.000 0.267 456 G C 0.374 175.248 174.900 -0.043 0.000 1.024 456 G CA 0.165 45.252 45.100 -0.022 0.000 0.784 456 G HN 0.619 nan 8.290 nan 0.000 0.507 457 R N -0.690 119.767 120.500 -0.072 0.000 2.596 457 R HA 0.601 4.947 4.340 0.011 0.000 0.267 457 R C 0.731 176.989 176.300 -0.070 0.000 1.026 457 R CA -0.935 55.113 56.100 -0.088 0.000 1.087 457 R CB 0.994 31.211 30.300 -0.140 0.000 1.132 457 R HN 0.221 nan 8.270 nan 0.000 0.531 458 R N 0.868 121.327 120.500 -0.069 0.000 2.531 458 R HA 0.077 4.423 4.340 0.011 0.000 0.273 458 R C 0.865 177.113 176.300 -0.086 0.000 1.070 458 R CA -0.393 55.675 56.100 -0.052 0.000 1.112 458 R CB 0.577 30.852 30.300 -0.042 0.000 1.049 458 R HN 0.340 nan 8.270 nan 0.000 0.508 459 L N 3.212 124.404 121.223 -0.052 0.000 2.307 459 L HA -0.035 4.311 4.340 0.011 0.000 0.211 459 L C 1.944 178.739 176.870 -0.125 0.000 1.099 459 L CA 1.550 56.324 54.840 -0.110 0.000 0.816 459 L CB -0.200 41.886 42.059 0.045 0.000 0.952 459 L HN 0.590 nan 8.230 nan 0.000 0.455 460 K N -2.011 118.393 120.400 0.007 0.000 2.365 460 K HA -0.104 4.223 4.320 0.011 0.000 0.199 460 K C 1.298 177.903 176.600 0.008 0.000 1.045 460 K CA 1.084 57.414 56.287 0.070 0.000 0.962 460 K CB -0.370 32.179 32.500 0.082 0.000 0.759 460 K HN 0.200 nan 8.250 nan 0.000 0.469 461 D N 0.802 121.162 120.400 -0.066 0.000 2.265 461 D HA -0.062 4.584 4.640 0.011 0.000 0.208 461 D C 0.279 176.533 176.300 -0.077 0.000 0.977 461 D CA 0.678 54.636 54.000 -0.069 0.000 0.871 461 D CB 0.175 40.919 40.800 -0.093 0.000 0.925 461 D HN 0.128 nan 8.370 nan 0.000 0.485 462 L N 1.243 122.372 121.223 -0.157 0.000 2.375 462 L HA 0.300 4.646 4.340 0.011 0.000 0.271 462 L C -1.901 175.037 176.870 0.114 0.000 1.107 462 L CA -1.726 53.046 54.840 -0.113 0.000 0.806 462 L CB 0.029 41.832 42.059 -0.426 0.000 1.146 462 L HN -0.204 nan 8.230 nan 0.000 0.447 463 P HA 0.235 nan 4.420 nan 0.000 0.276 463 P C -0.143 177.304 177.300 0.245 0.000 1.252 463 P CA -0.284 62.920 63.100 0.174 0.000 0.802 463 P CB 0.510 32.279 31.700 0.115 0.000 1.035 464 D N -1.817 118.652 120.400 0.114 0.000 3.061 464 D HA -0.250 4.396 4.640 0.011 0.000 0.220 464 D C 0.410 176.729 176.300 0.031 0.000 1.184 464 D CA 1.133 55.111 54.000 -0.036 0.000 0.922 464 D CB -1.159 39.492 40.800 -0.250 0.000 1.119 464 D HN 0.329 nan 8.370 nan 0.000 0.400 465 F N -0.091 119.954 119.950 0.158 0.000 2.324 465 F HA 0.094 4.628 4.527 0.012 0.000 0.260 465 F C 1.968 177.941 175.800 0.288 0.000 1.073 465 F CA 1.628 59.856 58.000 0.380 0.000 1.073 465 F CB 0.159 39.356 39.000 0.327 0.000 1.114 465 F HN -0.159 nan 8.300 nan 0.000 0.588 466 E N -0.275 120.247 120.200 0.537 0.000 3.247 466 E HA -0.453 3.904 4.350 0.011 0.000 0.424 466 E C 1.545 178.318 176.600 0.288 0.000 1.544 466 E CA 1.766 58.362 56.400 0.326 0.000 1.208 466 E CB -1.311 28.516 29.700 0.211 0.000 1.473 466 E HN 0.495 nan 8.360 nan 0.000 0.472 467 E N 0.659 120.990 120.200 0.218 0.000 2.169 467 E HA -0.256 4.101 4.350 0.011 0.000 0.202 467 E C 2.106 178.781 176.600 0.126 0.000 1.016 467 E CA 1.957 58.454 56.400 0.161 0.000 0.817 467 E CB -0.265 29.549 29.700 0.190 0.000 0.736 467 E HN 0.325 nan 8.360 nan 0.000 0.462 468 I N 0.783 121.415 120.570 0.102 0.000 2.143 468 I HA -0.288 3.889 4.170 0.011 0.000 0.245 468 I C 2.496 178.763 176.117 0.250 0.000 1.068 468 I CA 1.958 63.327 61.300 0.116 0.000 1.326 468 I CB -2.025 35.931 38.000 -0.074 0.000 1.028 468 I HN 0.199 nan 8.210 nan 0.000 0.412 469 G N 1.014 109.978 108.800 0.274 0.000 2.433 469 G HA2 -0.292 3.675 3.960 0.011 0.000 0.216 469 G HA3 -0.292 3.675 3.960 0.011 0.000 0.216 469 G C 1.790 176.775 174.900 0.141 0.000 1.186 469 G CA 1.740 46.972 45.100 0.220 0.000 0.779 469 G HN 0.547 nan 8.290 nan 0.000 0.543 470 S N 0.114 115.878 115.700 0.108 0.000 2.419 470 S HA -0.104 4.372 4.470 0.011 0.000 0.235 470 S C 2.266 176.870 174.600 0.006 0.000 1.019 470 S CA 1.621 59.856 58.200 0.058 0.000 0.982 470 S CB -0.339 62.894 63.200 0.056 0.000 0.789 470 S HN 0.118 nan 8.310 nan 0.000 0.490 471 V N 2.255 122.140 119.914 -0.048 0.000 2.283 471 V HA -0.011 4.116 4.120 0.011 0.000 0.243 471 V C 3.190 179.157 176.094 -0.211 0.000 1.039 471 V CA 1.541 63.697 62.300 -0.240 0.000 1.016 471 V CB -1.526 29.973 31.823 -0.541 0.000 0.650 471 V HN 0.664 nan 8.190 nan 0.000 0.449 472 A N -0.594 122.211 122.820 -0.025 0.000 1.978 472 A HA -0.249 4.078 4.320 0.011 0.000 0.220 472 A C 2.122 179.834 177.584 0.213 0.000 1.170 472 A CA 1.902 54.039 52.037 0.167 0.000 0.636 472 A CB -0.445 18.751 19.000 0.328 0.000 0.810 472 A HN 0.638 nan 8.150 nan 0.000 0.448 473 E N 0.259 120.549 120.200 0.150 0.000 2.005 473 E HA -0.179 4.178 4.350 0.011 0.000 0.198 473 E C 2.303 178.987 176.600 0.141 0.000 1.010 473 E CA 1.836 58.320 56.400 0.141 0.000 0.825 473 E CB -0.310 29.432 29.700 0.069 0.000 0.769 473 E HN 0.751 nan 8.360 nan 0.000 0.456 474 S N 0.567 116.304 115.700 0.062 0.000 2.500 474 S HA -0.081 4.395 4.470 0.011 0.000 0.239 474 S C 2.035 176.660 174.600 0.040 0.000 0.989 474 S CA 0.547 58.773 58.200 0.042 0.000 0.951 474 S CB -0.131 63.071 63.200 0.003 0.000 0.759 474 S HN -0.002 nan 8.310 nan 0.000 0.523 475 V N 0.581 120.518 119.914 0.038 0.000 2.453 475 V HA -0.008 4.119 4.120 0.011 0.000 0.247 475 V C 1.910 178.022 176.094 0.030 0.000 1.048 475 V CA 1.310 63.619 62.300 0.015 0.000 1.049 475 V CB -0.777 31.041 31.823 -0.009 0.000 0.672 475 V HN 0.460 nan 8.190 nan 0.000 0.457 476 F N 0.663 120.624 119.950 0.018 0.000 2.333 476 F HA -0.129 4.404 4.527 0.011 0.000 0.300 476 F C 2.266 178.073 175.800 0.010 0.000 1.083 476 F CA 1.615 59.626 58.000 0.018 0.000 1.395 476 F CB 0.100 39.111 39.000 0.018 0.000 1.056 476 F HN 0.293 nan 8.300 nan 0.000 0.529 477 E N -1.572 118.733 120.200 0.176 0.000 2.330 477 E HA 0.037 4.394 4.350 0.011 0.000 0.200 477 E C 1.273 177.910 176.600 0.062 0.000 0.922 477 E CA 0.133 56.599 56.400 0.111 0.000 0.935 477 E CB 0.054 29.806 29.700 0.087 0.000 0.917 477 E HN 0.272 nan 8.360 nan 0.000 0.491 478 N N 0.715 119.442 118.700 0.045 0.000 2.299 478 N HA 0.061 4.807 4.740 0.011 0.000 0.187 478 N C 0.260 175.783 175.510 0.020 0.000 1.099 478 N CA 0.296 53.364 53.050 0.030 0.000 0.867 478 N CB 0.677 39.178 38.487 0.023 0.000 0.974 478 N HN 0.078 nan 8.380 nan 0.000 0.477 479 K N 0.481 120.884 120.400 0.004 0.000 10.650 479 K HA -0.277 4.049 4.320 0.011 0.000 0.497 479 K C -0.194 176.402 176.600 -0.006 0.000 0.451 479 K CA 1.730 58.004 56.287 -0.021 0.000 1.788 479 K CB -1.312 31.182 32.500 -0.009 0.000 0.796 479 K HN 0.230 nan 8.250 nan 0.000 1.210 480 E N 3.634 123.846 120.200 0.020 0.000 3.056 480 E HA -0.093 4.264 4.350 0.011 0.000 0.264 480 E C -2.269 174.365 176.600 0.056 0.000 0.899 480 E CA -0.459 55.967 56.400 0.044 0.000 0.966 480 E CB 0.084 29.820 29.700 0.061 0.000 0.913 480 E HN 0.106 nan 8.360 nan 0.000 0.522 481 P HA 0.079 nan 4.420 nan 0.000 0.275 481 P C -1.009 176.380 177.300 0.149 0.000 1.266 481 P CA -0.383 62.791 63.100 0.124 0.000 0.793 481 P CB 0.612 32.397 31.700 0.143 0.000 1.074 482 V N -3.294 116.746 119.914 0.209 0.000 2.925 482 V HA 0.627 4.753 4.120 0.011 0.000 0.311 482 V C -1.110 175.219 176.094 0.393 0.000 1.104 482 V CA -0.941 61.502 62.300 0.238 0.000 0.954 482 V CB 1.804 33.672 31.823 0.074 0.000 1.022 482 V HN 0.391 nan 8.190 nan 0.000 0.427 483 F N 3.967 124.071 119.950 0.257 0.000 2.436 483 F HA 0.823 5.356 4.527 0.010 0.000 0.340 483 F C -0.714 175.283 175.800 0.328 0.000 1.113 483 F CA -0.787 57.377 58.000 0.274 0.000 1.022 483 F CB 1.245 40.367 39.000 0.203 0.000 1.128 483 F HN 0.572 nan 8.300 nan 0.000 0.466 484 L N 5.351 126.275 121.223 -0.499 0.000 2.334 484 L HA 0.493 4.839 4.340 0.011 0.000 0.272 484 L C -0.656 175.764 176.870 -0.751 0.000 1.020 484 L CA -0.933 53.689 54.840 -0.363 0.000 0.812 484 L CB 1.730 43.745 42.059 -0.074 0.000 1.264 484 L HN 0.614 nan 8.230 nan 0.000 0.439 485 N N 2.432 121.011 118.700 -0.201 0.000 2.397 485 N HA 0.340 5.086 4.740 0.011 0.000 0.291 485 N C -1.253 174.319 175.510 0.103 0.000 1.065 485 N CA -0.278 52.752 53.050 -0.034 0.000 0.884 485 N CB 2.010 40.704 38.487 0.346 0.000 1.551 485 N HN 0.489 nan 8.380 nan 0.000 0.487 486 F N 3.882 123.683 119.950 -0.248 0.000 2.183 486 F HA -0.144 4.389 4.527 0.010 0.000 0.515 486 F C -2.380 173.396 175.800 -0.040 0.000 1.279 486 F CA -0.140 57.680 58.000 -0.300 0.000 1.650 486 F CB -1.143 37.687 39.000 -0.284 0.000 2.628 486 F HN 0.524 nan 8.300 nan 0.000 0.728 487 Y N 6.751 127.031 120.300 -0.034 0.000 2.315 487 Y HA 0.347 4.903 4.550 0.011 0.000 0.324 487 Y C -0.618 175.366 175.900 0.140 0.000 1.062 487 Y CA -1.139 57.035 58.100 0.122 0.000 1.159 487 Y CB 0.777 39.337 38.460 0.167 0.000 1.145 487 Y HN 0.451 nan 8.280 nan 0.000 0.442 488 K N 6.779 127.017 120.400 -0.270 0.000 2.338 488 K HA 0.179 4.506 4.320 0.011 0.000 0.290 488 K C -1.824 174.717 176.600 -0.099 0.000 1.069 488 K CA -0.011 56.208 56.287 -0.113 0.000 0.941 488 K CB 0.180 32.603 32.500 -0.129 0.000 1.023 488 K HN 0.641 nan 8.250 nan 0.000 0.477 489 F N 5.027 125.032 119.950 0.091 0.000 2.403 489 F HA 0.308 4.841 4.527 0.010 0.000 0.355 489 F C 0.776 176.628 175.800 0.087 0.000 1.119 489 F CA 0.754 58.869 58.000 0.191 0.000 1.007 489 F CB 1.018 40.288 39.000 0.450 0.000 1.194 489 F HN 0.953 nan 8.300 nan 0.000 0.443 490 G N 5.293 114.027 108.800 -0.108 0.000 2.660 490 G HA2 -0.429 3.537 3.960 0.011 0.000 0.321 490 G HA3 -0.429 3.537 3.960 0.011 0.000 0.321 490 G C 1.071 175.936 174.900 -0.058 0.000 1.246 490 G CA 0.863 45.929 45.100 -0.056 0.000 1.000 490 G HN 0.805 nan 8.290 nan 0.000 0.550 491 E N 0.367 120.539 120.200 -0.047 0.000 2.318 491 E HA 0.166 4.523 4.350 0.011 0.000 0.193 491 E C 1.439 177.915 176.600 -0.207 0.000 0.998 491 E CA 0.242 56.566 56.400 -0.128 0.000 0.859 491 E CB 0.161 29.799 29.700 -0.103 0.000 0.812 491 E HN 0.517 nan 8.360 nan 0.000 0.492 492 R N 0.610 121.019 120.500 -0.152 0.000 2.404 492 R HA 0.258 4.605 4.340 0.011 0.000 0.291 492 R C -0.740 175.407 176.300 -0.254 0.000 1.025 492 R CA -0.707 55.227 56.100 -0.276 0.000 0.991 492 R CB 0.747 30.835 30.300 -0.353 0.000 1.053 492 R HN 0.070 nan 8.270 nan 0.000 0.479 493 Y N 1.284 121.346 120.300 -0.396 0.000 2.299 493 Y HA 0.271 4.826 4.550 0.009 0.000 0.335 493 Y C 0.092 175.679 175.900 -0.522 0.000 1.287 493 Y CA -0.102 57.751 58.100 -0.410 0.000 1.424 493 Y CB 0.493 38.697 38.460 -0.426 0.000 1.326 493 Y HN 0.360 nan 8.280 nan 0.000 0.567 494 F N -0.070 119.900 119.950 0.032 0.000 2.631 494 F HA 0.375 4.911 4.527 0.014 0.000 0.308 494 F C -0.618 175.132 175.800 -0.084 0.000 1.097 494 F CA -1.415 56.589 58.000 0.007 0.000 0.952 494 F CB 1.761 40.822 39.000 0.101 0.000 1.307 494 F HN 0.364 nan 8.300 nan 0.000 0.450 495 N N 2.782 121.667 118.700 0.308 0.000 2.321 495 N HA 0.806 5.552 4.740 0.011 0.000 0.299 495 N C -1.492 174.005 175.510 -0.022 0.000 1.048 495 N CA -0.609 52.477 53.050 0.061 0.000 0.836 495 N CB 2.330 40.923 38.487 0.176 0.000 1.269 495 N HN 0.322 nan 8.380 nan 0.000 0.486 496 I N 0.298 120.742 120.570 -0.210 0.000 2.934 496 I HA 0.498 4.675 4.170 0.011 0.000 0.306 496 I C -0.451 175.560 176.117 -0.176 0.000 1.110 496 I CA -0.895 60.257 61.300 -0.248 0.000 1.019 496 I CB 2.478 40.280 38.000 -0.329 0.000 1.227 496 I HN 0.316 nan 8.210 nan 0.000 0.434 497 R N 3.050 123.432 120.500 -0.198 0.000 2.500 497 R HA 0.545 4.891 4.340 0.011 0.000 0.299 497 R C -2.034 174.165 176.300 -0.168 0.000 1.038 497 R CA -0.434 55.678 56.100 0.020 0.000 0.903 497 R CB 1.065 31.445 30.300 0.134 0.000 1.177 497 R HN 0.440 nan 8.270 nan 0.000 0.455 498 F N 1.657 121.639 119.950 0.052 0.000 2.404 498 F HA 0.433 4.966 4.527 0.010 0.000 0.339 498 F C 0.158 175.993 175.800 0.057 0.000 1.105 498 F CA -0.346 57.676 58.000 0.038 0.000 1.087 498 F CB 2.390 41.407 39.000 0.029 0.000 1.143 498 F HN 0.346 nan 8.300 nan 0.000 0.491 499 S N 3.935 119.750 115.700 0.193 0.000 2.423 499 S HA 0.257 4.733 4.470 0.011 0.000 0.213 499 S C -2.934 171.759 174.600 0.155 0.000 1.131 499 S CA -1.052 57.233 58.200 0.141 0.000 1.155 499 S CB 1.076 64.325 63.200 0.082 0.000 1.202 499 S HN 0.240 nan 8.310 nan 0.000 0.441 500 P HA 0.389 nan 4.420 nan 0.000 0.271 500 P C -0.697 176.701 177.300 0.164 0.000 1.216 500 P CA -0.219 62.929 63.100 0.080 0.000 0.776 500 P CB 0.284 31.937 31.700 -0.079 0.000 0.881 501 F N 0.983 120.895 119.950 -0.063 0.000 2.706 501 F HA 0.795 5.329 4.527 0.011 0.000 0.328 501 F C -0.772 175.007 175.800 -0.035 0.000 1.123 501 F CA -1.620 56.360 58.000 -0.034 0.000 0.978 501 F CB 1.389 40.384 39.000 -0.008 0.000 1.404 501 F HN 0.138 nan 8.300 nan 0.000 0.497 502 R N 0.654 121.080 120.500 -0.124 0.000 2.795 502 R HA 0.322 4.668 4.340 0.011 0.000 0.275 502 R C -1.358 174.909 176.300 -0.055 0.000 0.981 502 R CA -1.034 54.937 56.100 -0.216 0.000 0.917 502 R CB 1.848 32.100 30.300 -0.079 0.000 1.202 502 R HN 0.819 nan 8.270 nan 0.000 0.469 503 N N 1.437 120.085 118.700 -0.087 0.000 2.462 503 N HA 0.082 4.829 4.740 0.011 0.000 0.242 503 N C 0.420 175.947 175.510 0.028 0.000 1.010 503 N CA 0.015 53.083 53.050 0.028 0.000 0.939 503 N CB 1.608 40.102 38.487 0.011 0.000 1.127 503 N HN 0.754 nan 8.380 nan 0.000 0.509 504 A N 4.619 127.470 122.820 0.050 0.000 2.032 504 A HA -0.205 4.122 4.320 0.011 0.000 0.221 504 A C 2.138 179.731 177.584 0.015 0.000 1.165 504 A CA 1.365 53.418 52.037 0.027 0.000 0.645 504 A CB -0.297 18.716 19.000 0.023 0.000 0.807 504 A HN 0.815 nan 8.150 nan 0.000 0.453 505 K N -0.949 119.463 120.400 0.020 0.000 2.097 505 K HA -0.130 4.197 4.320 0.011 0.000 0.205 505 K C 2.159 178.765 176.600 0.009 0.000 1.050 505 K CA 1.864 58.160 56.287 0.014 0.000 0.938 505 K CB -0.118 32.394 32.500 0.020 0.000 0.718 505 K HN 0.727 nan 8.250 nan 0.000 0.442 506 T N -2.664 111.894 114.554 0.006 0.000 3.021 506 T HA 0.008 4.365 4.350 0.011 0.000 0.245 506 T C 0.620 175.316 174.700 -0.006 0.000 1.028 506 T CA -0.061 62.038 62.100 -0.001 0.000 1.139 506 T CB 0.237 69.102 68.868 -0.006 0.000 0.884 506 T HN 0.131 nan 8.240 nan 0.000 0.457 507 Q N 0.468 120.263 119.800 -0.010 0.000 2.481 507 Q HA -0.126 4.220 4.340 0.011 0.000 0.258 507 Q C 0.217 176.201 176.000 -0.026 0.000 0.961 507 Q CA 0.317 56.112 55.803 -0.014 0.000 1.121 507 Q CB -2.305 26.430 28.738 -0.005 0.000 1.503 507 Q HN 0.610 nan 8.270 nan 0.000 0.544 508 L N -0.350 120.851 121.223 -0.036 0.000 2.553 508 L HA 0.144 4.491 4.340 0.011 0.000 0.185 508 L C 1.277 178.108 176.870 -0.065 0.000 1.137 508 L CA -0.205 54.613 54.840 -0.036 0.000 0.919 508 L CB 0.119 42.163 42.059 -0.026 0.000 1.560 508 L HN 0.159 nan 8.230 nan 0.000 0.515 509 L N 0.213 121.406 121.223 -0.049 0.000 2.657 509 L HA 0.230 4.577 4.340 0.011 0.000 0.239 509 L C 0.973 177.782 176.870 -0.100 0.000 1.215 509 L CA -0.205 54.593 54.840 -0.069 0.000 1.161 509 L CB 0.056 42.118 42.059 0.005 0.000 1.436 509 L HN 0.529 nan 8.230 nan 0.000 0.414 510 E N 1.868 121.926 120.200 -0.237 0.000 2.004 510 E HA 0.100 4.457 4.350 0.011 0.000 0.192 510 E C 0.914 177.364 176.600 -0.249 0.000 0.987 510 E CA 1.069 57.298 56.400 -0.286 0.000 0.822 510 E CB 0.305 29.708 29.700 -0.494 0.000 0.779 510 E HN 0.600 nan 8.360 nan 0.000 0.458 511 G N -0.737 107.744 108.800 -0.532 0.000 2.682 511 G HA2 0.470 4.437 3.960 0.011 0.000 0.290 511 G HA3 0.470 4.437 3.960 0.011 0.000 0.290 511 G C -1.507 173.391 174.900 -0.003 0.000 1.425 511 G CA -0.565 44.438 45.100 -0.161 0.000 0.807 511 G HN 0.029 nan 8.290 nan 0.000 0.482 512 V N 1.009 121.049 119.914 0.210 0.000 2.540 512 V HA 0.471 4.597 4.120 0.011 0.000 0.302 512 V C -0.614 175.617 176.094 0.229 0.000 1.035 512 V CA -0.887 61.541 62.300 0.213 0.000 0.873 512 V CB 1.675 33.596 31.823 0.163 0.000 0.992 512 V HN 0.576 nan 8.190 nan 0.000 0.428 513 I N 5.721 126.394 120.570 0.172 0.000 2.307 513 I HA 0.433 4.610 4.170 0.011 0.000 0.289 513 I C -0.134 175.948 176.117 -0.058 0.000 1.021 513 I CA -0.404 60.914 61.300 0.029 0.000 1.224 513 I CB 1.120 39.091 38.000 -0.049 0.000 1.376 513 I HN 0.495 nan 8.210 nan 0.000 0.470 514 I N 6.281 126.757 120.570 -0.157 0.000 2.307 514 I HA 0.273 4.449 4.170 0.011 0.000 0.289 514 I C 0.385 176.306 176.117 -0.327 0.000 1.021 514 I CA -0.358 60.705 61.300 -0.395 0.000 1.224 514 I CB 0.990 38.693 38.000 -0.494 0.000 1.376 514 I HN 0.489 nan 8.210 nan 0.000 0.470 515 T N 5.221 119.598 114.554 -0.295 0.000 2.867 515 T HA 0.765 5.121 4.350 0.011 0.000 0.282 515 T C -0.225 174.340 174.700 -0.225 0.000 1.000 515 T CA -0.609 61.368 62.100 -0.204 0.000 1.042 515 T CB 1.701 70.507 68.868 -0.104 0.000 0.973 515 T HN 0.317 nan 8.240 nan 0.000 0.465 516 I N 2.198 122.649 120.570 -0.199 0.000 2.498 516 I HA 0.331 4.507 4.170 0.011 0.000 0.290 516 I C -0.864 175.213 176.117 -0.066 0.000 1.032 516 I CA -1.139 60.038 61.300 -0.205 0.000 1.073 516 I CB 1.915 39.689 38.000 -0.376 0.000 1.251 516 I HN 0.565 nan 8.210 nan 0.000 0.426 517 D N 4.612 125.039 120.400 0.046 0.000 2.210 517 D HA 0.080 4.727 4.640 0.011 0.000 0.249 517 D C -0.294 176.150 176.300 0.240 0.000 1.078 517 D CA -0.306 53.775 54.000 0.135 0.000 0.875 517 D CB 1.486 42.403 40.800 0.194 0.000 1.175 517 D HN 0.417 nan 8.370 nan 0.000 0.440 518 D N 1.925 122.435 120.400 0.184 0.000 2.357 518 D HA 0.063 4.709 4.640 0.011 0.000 0.265 518 D C -1.019 175.376 176.300 0.159 0.000 1.334 518 D CA 0.043 54.161 54.000 0.196 0.000 0.984 518 D CB 0.145 41.005 40.800 0.100 0.000 1.077 518 D HN -0.033 nan 8.370 nan 0.000 0.514 519 V N 3.684 123.675 119.914 0.127 0.000 2.483 519 V HA 0.495 4.621 4.120 0.011 0.000 0.297 519 V C 0.791 176.776 176.094 -0.182 0.000 1.027 519 V CA -0.356 61.968 62.300 0.039 0.000 0.855 519 V CB 1.806 33.715 31.823 0.143 0.000 0.995 519 V HN 0.754 nan 8.190 nan 0.000 0.424 520 T N 0.718 115.247 114.554 -0.041 0.000 3.993 520 T HA -0.055 4.302 4.350 0.011 0.000 0.340 520 T C 0.631 175.330 174.700 -0.001 0.000 0.865 520 T CA -0.359 61.700 62.100 -0.067 0.000 1.246 520 T CB -0.317 68.430 68.868 -0.202 0.000 0.970 520 T HN 0.471 nan 8.240 nan 0.000 0.524 521 E N 1.817 122.025 120.200 0.014 0.000 2.780 521 E HA 0.378 4.734 4.350 0.011 0.000 0.234 521 E C 0.496 177.186 176.600 0.150 0.000 1.425 521 E CA 0.220 56.672 56.400 0.087 0.000 1.481 521 E CB 0.021 29.772 29.700 0.086 0.000 1.357 521 E HN 0.311 nan 8.360 nan 0.000 0.431 522 L N -2.542 118.771 121.223 0.151 0.000 1.719 522 L HA 0.056 4.402 4.340 0.011 0.000 0.119 522 L C 0.909 177.860 176.870 0.135 0.000 1.421 522 L CA 0.308 55.243 54.840 0.159 0.000 1.093 522 L CB -0.125 42.042 42.059 0.181 0.000 2.237 522 L HN 0.058 nan 8.230 nan 0.000 0.465 523 Y N 0.962 121.306 120.300 0.073 0.000 2.421 523 Y HA -0.053 4.505 4.550 0.012 0.000 0.292 523 Y C 2.071 178.016 175.900 0.074 0.000 1.136 523 Y CA 1.596 59.749 58.100 0.088 0.000 1.255 523 Y CB 0.125 38.646 38.460 0.101 0.000 0.991 523 Y HN 0.143 nan 8.280 nan 0.000 0.552 524 K N -1.202 119.272 120.400 0.124 0.000 2.365 524 K HA -0.070 4.256 4.320 0.011 0.000 0.197 524 K C 0.146 176.643 176.600 -0.172 0.000 1.042 524 K CA 0.672 56.916 56.287 -0.072 0.000 0.987 524 K CB 0.109 32.469 32.500 -0.233 0.000 0.779 524 K HN 0.296 nan 8.250 nan 0.000 0.484 525 Y N 0.187 120.505 120.300 0.030 0.000 2.555 525 Y HA 0.182 4.734 4.550 0.003 0.000 0.259 525 Y C 0.821 176.711 175.900 -0.016 0.000 1.179 525 Y CA -0.150 57.953 58.100 0.004 0.000 1.230 525 Y CB 0.775 39.235 38.460 -0.000 0.000 1.146 525 Y HN -0.038 nan 8.280 nan 0.000 0.526 526 E N -0.263 119.994 120.200 0.094 0.000 2.758 526 E HA 0.006 4.363 4.350 0.011 0.000 0.215 526 E C 1.334 177.948 176.600 0.024 0.000 0.985 526 E CA 0.058 56.471 56.400 0.021 0.000 1.102 526 E CB 0.642 30.294 29.700 -0.079 0.000 1.042 526 E HN 0.539 nan 8.360 nan 0.000 0.480 527 E N 1.299 121.534 120.200 0.058 0.000 2.060 527 E HA -0.092 4.265 4.350 0.011 0.000 0.189 527 E C 1.223 177.853 176.600 0.050 0.000 0.974 527 E CA 0.633 57.071 56.400 0.064 0.000 0.808 527 E CB 0.264 30.005 29.700 0.068 0.000 0.768 527 E HN 0.155 nan 8.360 nan 0.000 0.453 528 E N 0.088 120.324 120.200 0.061 0.000 2.478 528 E HA -0.046 4.310 4.350 0.011 0.000 0.198 528 E C 1.677 178.313 176.600 0.059 0.000 1.046 528 E CA 0.138 56.576 56.400 0.062 0.000 0.870 528 E CB 0.172 29.928 29.700 0.093 0.000 0.818 528 E HN 0.118 nan 8.360 nan 0.000 0.527 529 R N 0.034 120.567 120.500 0.056 0.000 2.334 529 R HA 0.117 4.463 4.340 0.011 0.000 0.216 529 R C 1.336 177.656 176.300 0.032 0.000 0.905 529 R CA 0.172 56.296 56.100 0.039 0.000 1.064 529 R CB 0.437 30.757 30.300 0.033 0.000 1.046 529 R HN -0.018 nan 8.270 nan 0.000 0.508 530 K N -0.618 119.802 120.400 0.033 0.000 2.401 530 K HA 0.152 4.479 4.320 0.011 0.000 0.230 530 K C 1.726 178.337 176.600 0.018 0.000 1.183 530 K CA -0.396 55.910 56.287 0.030 0.000 0.798 530 K CB 0.094 32.615 32.500 0.035 0.000 1.455 530 K HN -0.138 nan 8.250 nan 0.000 0.430 531 R N 1.671 122.179 120.500 0.013 0.000 2.091 531 R HA -0.052 4.295 4.340 0.011 0.000 0.238 531 R C 2.123 178.419 176.300 -0.007 0.000 1.136 531 R CA 1.402 57.496 56.100 -0.009 0.000 0.959 531 R CB 0.034 30.335 30.300 0.002 0.000 0.856 531 R HN 0.073 nan 8.270 nan 0.000 0.437 532 R N 0.115 120.620 120.500 0.009 0.000 2.241 532 R HA -0.118 4.229 4.340 0.011 0.000 0.224 532 R C 1.228 177.537 176.300 0.015 0.000 1.101 532 R CA 1.278 57.386 56.100 0.012 0.000 0.995 532 R CB 0.094 30.407 30.300 0.021 0.000 0.870 532 R HN 0.440 nan 8.270 nan 0.000 0.463 533 E N -1.065 119.146 120.200 0.017 0.000 2.431 533 E HA 0.002 4.359 4.350 0.011 0.000 0.200 533 E C 1.543 178.159 176.600 0.026 0.000 0.995 533 E CA -0.021 56.395 56.400 0.027 0.000 0.915 533 E CB 0.373 30.094 29.700 0.035 0.000 0.930 533 E HN -0.023 nan 8.360 nan 0.000 0.496 534 R N 0.612 121.109 120.500 -0.005 0.000 2.193 534 R HA 0.018 4.364 4.340 0.011 0.000 0.213 534 R C 1.983 178.261 176.300 -0.037 0.000 1.055 534 R CA 0.596 56.666 56.100 -0.049 0.000 0.995 534 R CB -0.342 29.866 30.300 -0.154 0.000 0.893 534 R HN 0.162 nan 8.270 nan 0.000 0.459 535 L N -0.138 121.074 121.223 -0.017 0.000 2.017 535 L HA -0.200 4.147 4.340 0.011 0.000 0.208 535 L C 2.286 179.164 176.870 0.014 0.000 1.073 535 L CA 1.785 56.622 54.840 -0.006 0.000 0.745 535 L CB -1.101 40.958 42.059 -0.000 0.000 0.894 535 L HN 0.202 nan 8.230 nan 0.000 0.432 536 S N 0.535 116.251 115.700 0.026 0.000 2.353 536 S HA -0.210 4.266 4.470 0.011 0.000 0.222 536 S C 2.029 176.661 174.600 0.053 0.000 1.035 536 S CA 1.354 59.577 58.200 0.039 0.000 1.025 536 S CB -0.927 62.299 63.200 0.044 0.000 0.902 536 S HN 0.335 nan 8.310 nan 0.000 0.440 537 I N 0.765 121.380 120.570 0.075 0.000 2.315 537 I HA -0.048 4.129 4.170 0.011 0.000 0.248 537 I C 1.891 178.060 176.117 0.087 0.000 1.117 537 I CA 0.720 62.080 61.300 0.099 0.000 1.404 537 I CB -0.178 37.915 38.000 0.155 0.000 1.071 537 I HN 0.249 nan 8.210 nan 0.000 0.419 538 L N 0.618 121.885 121.223 0.074 0.000 2.711 538 L HA 0.027 4.373 4.340 0.011 0.000 0.242 538 L C 1.485 178.372 176.870 0.028 0.000 1.153 538 L CA 0.802 55.674 54.840 0.053 0.000 0.898 538 L CB -0.821 41.253 42.059 0.024 0.000 1.044 538 L HN 0.134 nan 8.230 nan 0.000 0.437 539 G N -1.622 107.196 108.800 0.030 0.000 2.764 539 G HA2 -0.034 3.932 3.960 0.011 0.000 0.218 539 G HA3 -0.034 3.932 3.960 0.011 0.000 0.218 539 G C 1.214 176.124 174.900 0.016 0.000 1.304 539 G CA 0.184 45.295 45.100 0.019 0.000 0.847 539 G HN 0.356 nan 8.290 nan 0.000 0.610 540 E N 0.214 120.434 120.200 0.032 0.000 2.049 540 E HA -0.179 4.177 4.350 0.011 0.000 0.198 540 E C 2.658 179.264 176.600 0.009 0.000 1.007 540 E CA 1.392 57.815 56.400 0.037 0.000 0.809 540 E CB -0.189 29.549 29.700 0.064 0.000 0.749 540 E HN 0.233 nan 8.360 nan 0.000 0.450 541 M N 0.366 119.964 119.600 -0.003 0.000 2.077 541 M HA -0.108 4.378 4.480 0.011 0.000 0.261 541 M C 2.483 178.761 176.300 -0.037 0.000 1.070 541 M CA 1.405 56.676 55.300 -0.048 0.000 1.125 541 M CB -1.296 31.275 32.600 -0.049 0.000 1.339 541 M HN 0.107 nan 8.290 nan 0.000 0.409 542 T N 1.713 116.258 114.554 -0.014 0.000 2.624 542 T HA -0.243 4.113 4.350 0.011 0.000 0.266 542 T C 1.828 176.469 174.700 -0.099 0.000 1.050 542 T CA 2.282 64.363 62.100 -0.031 0.000 1.163 542 T CB -0.489 68.368 68.868 -0.019 0.000 0.861 542 T HN 0.524 nan 8.240 nan 0.000 0.443 543 A N 1.240 123.990 122.820 -0.116 0.000 1.824 543 A HA -0.096 4.230 4.320 0.011 0.000 0.215 543 A C 2.230 179.599 177.584 -0.360 0.000 1.209 543 A CA 2.082 53.968 52.037 -0.252 0.000 0.614 543 A CB -0.904 18.033 19.000 -0.105 0.000 0.852 543 A HN 0.449 nan 8.150 nan 0.000 0.447 544 R N -0.868 119.586 120.500 -0.076 0.000 2.174 544 R HA -0.172 4.175 4.340 0.011 0.000 0.253 544 R C 1.735 178.072 176.300 0.061 0.000 1.165 544 R CA 2.083 58.243 56.100 0.100 0.000 0.984 544 R CB -0.329 29.994 30.300 0.038 0.000 0.873 544 R HN 0.375 nan 8.270 nan 0.000 0.456 545 V N -0.570 119.329 119.914 -0.024 0.000 2.685 545 V HA 0.061 4.188 4.120 0.011 0.000 0.244 545 V C 2.200 178.269 176.094 -0.042 0.000 1.054 545 V CA 1.140 63.451 62.300 0.018 0.000 1.076 545 V CB -0.082 31.799 31.823 0.096 0.000 0.725 545 V HN 0.455 nan 8.190 nan 0.000 0.467 546 A N -0.395 122.352 122.820 -0.123 0.000 2.032 546 A HA -0.281 4.046 4.320 0.011 0.000 0.221 546 A C 2.015 179.532 177.584 -0.110 0.000 1.165 546 A CA 1.991 53.944 52.037 -0.140 0.000 0.645 546 A CB -0.700 18.183 19.000 -0.195 0.000 0.807 546 A HN 0.667 nan 8.150 nan 0.000 0.453 547 H N -0.293 118.776 119.070 -0.003 0.000 2.299 547 H HA -0.061 4.502 4.556 0.011 0.000 0.302 547 H C 1.747 177.066 175.328 -0.016 0.000 1.078 547 H CA 1.523 57.569 56.048 -0.003 0.000 1.323 547 H CB -0.540 29.226 29.762 0.007 0.000 1.381 547 H HN 0.663 nan 8.280 nan 0.000 0.498 548 E N 0.385 120.641 120.200 0.094 0.000 2.501 548 E HA -0.102 4.254 4.350 0.011 0.000 0.203 548 E C 1.878 178.457 176.600 -0.035 0.000 1.072 548 E CA 0.205 56.605 56.400 -0.000 0.000 0.885 548 E CB -0.013 29.639 29.700 -0.081 0.000 0.813 548 E HN 0.485 nan 8.360 nan 0.000 0.556 549 I N -0.009 120.552 120.570 -0.015 0.000 2.270 549 I HA -0.182 3.994 4.170 0.011 0.000 0.239 549 I C 2.492 178.608 176.117 -0.002 0.000 1.080 549 I CA 0.651 61.937 61.300 -0.023 0.000 1.383 549 I CB -0.188 37.799 38.000 -0.023 0.000 1.097 549 I HN -0.067 nan 8.210 nan 0.000 0.420 550 R N 1.104 121.618 120.500 0.022 0.000 2.127 550 R HA -0.163 4.184 4.340 0.011 0.000 0.238 550 R C 2.177 178.491 176.300 0.024 0.000 1.134 550 R CA 1.399 57.516 56.100 0.028 0.000 0.975 550 R CB -0.237 30.091 30.300 0.046 0.000 0.865 550 R HN 0.409 nan 8.270 nan 0.000 0.447 551 N N -0.087 118.627 118.700 0.022 0.000 2.018 551 N HA -0.144 4.603 4.740 0.011 0.000 0.196 551 N C -1.157 174.364 175.510 0.018 0.000 1.043 551 N CA 1.608 54.669 53.050 0.018 0.000 0.856 551 N CB -1.428 37.067 38.487 0.014 0.000 1.042 551 N HN 0.231 nan 8.380 nan 0.000 0.423 552 P HA 0.096 nan 4.420 nan 0.000 0.229 552 P C 1.598 178.913 177.300 0.025 0.000 1.160 552 P CA 0.446 63.556 63.100 0.016 0.000 0.777 552 P CB 0.111 31.808 31.700 -0.006 0.000 0.814 553 I N 0.182 120.762 120.570 0.017 0.000 2.163 553 I HA -0.257 3.919 4.170 0.011 0.000 0.243 553 I C 2.114 178.251 176.117 0.033 0.000 1.085 553 I CA 2.300 63.613 61.300 0.021 0.000 1.347 553 I CB -0.956 37.053 38.000 0.014 0.000 1.044 553 I HN 0.109 nan 8.210 nan 0.000 0.408 554 T N -1.136 113.437 114.554 0.032 0.000 3.007 554 T HA -0.047 4.310 4.350 0.011 0.000 0.270 554 T C 1.625 176.354 174.700 0.049 0.000 1.107 554 T CA 0.840 62.959 62.100 0.032 0.000 1.118 554 T CB -0.448 68.434 68.868 0.023 0.000 0.889 554 T HN 0.296 nan 8.240 nan 0.000 0.506 555 I N 0.261 120.875 120.570 0.073 0.000 2.296 555 I HA 0.105 4.281 4.170 0.011 0.000 0.242 555 I C 2.384 178.616 176.117 0.191 0.000 1.087 555 I CA 0.765 62.146 61.300 0.135 0.000 1.393 555 I CB -0.223 37.862 38.000 0.142 0.000 1.093 555 I HN 0.136 nan 8.210 nan 0.000 0.421 556 I N 1.034 121.679 120.570 0.125 0.000 2.252 556 I HA -0.175 4.002 4.170 0.011 0.000 0.245 556 I C 2.638 178.822 176.117 0.112 0.000 1.102 556 I CA 1.690 63.056 61.300 0.111 0.000 1.385 556 I CB -0.820 37.211 38.000 0.051 0.000 1.064 556 I HN 0.244 nan 8.210 nan 0.000 0.414 557 G N 0.321 109.167 108.800 0.078 0.000 2.408 557 G HA2 -0.148 3.819 3.960 0.011 0.000 0.217 557 G HA3 -0.148 3.819 3.960 0.011 0.000 0.217 557 G C 1.743 176.683 174.900 0.067 0.000 1.150 557 G CA 0.753 45.889 45.100 0.061 0.000 0.776 557 G HN 0.496 nan 8.290 nan 0.000 0.542 558 G N 0.109 108.950 108.800 0.068 0.000 2.408 558 G HA2 -0.115 3.852 3.960 0.011 0.000 0.217 558 G HA3 -0.115 3.852 3.960 0.011 0.000 0.217 558 G C 1.527 176.429 174.900 0.004 0.000 1.150 558 G CA 0.370 45.483 45.100 0.020 0.000 0.776 558 G HN 0.323 nan 8.290 nan 0.000 0.542 559 F N 0.758 120.720 119.950 0.019 0.000 2.407 559 F HA 0.201 4.734 4.527 0.011 0.000 0.299 559 F C 2.449 178.265 175.800 0.026 0.000 1.097 559 F CA 0.444 58.460 58.000 0.026 0.000 1.422 559 F CB 0.065 39.086 39.000 0.035 0.000 1.067 559 F HN 0.058 nan 8.300 nan 0.000 0.539 560 I N -1.115 119.569 120.570 0.191 0.000 2.394 560 I HA -0.240 3.936 4.170 0.011 0.000 0.251 560 I C 1.621 177.780 176.117 0.071 0.000 1.136 560 I CA 0.897 62.267 61.300 0.117 0.000 1.425 560 I CB -0.236 37.812 38.000 0.079 0.000 1.079 560 I HN 0.027 nan 8.210 nan 0.000 0.425 561 M N 0.124 119.747 119.600 0.039 0.000 2.723 561 M HA 0.140 4.627 4.480 0.011 0.000 0.270 561 M C 1.126 177.404 176.300 -0.036 0.000 1.282 561 M CA 0.789 56.090 55.300 0.001 0.000 0.995 561 M CB -0.647 31.946 32.600 -0.012 0.000 1.430 561 M HN -0.020 nan 8.290 nan 0.000 0.477 562 R N -1.465 119.024 120.500 -0.018 0.000 2.769 562 R HA 0.219 4.565 4.340 0.011 0.000 0.191 562 R C 1.644 177.978 176.300 0.056 0.000 0.881 562 R CA 0.617 56.671 56.100 -0.076 0.000 1.133 562 R CB 0.132 30.236 30.300 -0.328 0.000 1.607 562 R HN 0.538 nan 8.270 nan 0.000 0.613 563 M N -0.463 119.247 119.600 0.183 0.000 2.514 563 M HA 0.246 4.732 4.480 0.011 0.000 0.258 563 M C 0.892 177.307 176.300 0.192 0.000 1.119 563 M CA 1.322 56.779 55.300 0.263 0.000 1.111 563 M CB 0.206 32.970 32.600 0.273 0.000 1.390 563 M HN -0.293 nan 8.290 nan 0.000 0.475 564 K N 1.860 122.327 120.400 0.112 0.000 3.041 564 K HA 0.201 4.527 4.320 0.011 0.000 0.243 564 K C 0.154 176.783 176.600 0.047 0.000 1.167 564 K CA 0.143 56.475 56.287 0.076 0.000 1.235 564 K CB -0.031 32.502 32.500 0.054 0.000 1.205 564 K HN 0.355 nan 8.250 nan 0.000 0.448 565 K N -1.545 118.882 120.400 0.045 0.000 2.637 565 K HA 0.085 4.411 4.320 0.011 0.000 0.184 565 K C 0.092 176.668 176.600 -0.041 0.000 1.200 565 K CA 0.078 56.358 56.287 -0.010 0.000 1.122 565 K CB 0.180 32.649 32.500 -0.052 0.000 0.926 565 K HN 0.230 nan 8.250 nan 0.000 0.535 566 H N 0.082 119.159 119.070 0.011 0.000 2.268 566 H HA 0.117 4.679 4.556 0.011 0.000 0.304 566 H C 0.230 175.561 175.328 0.006 0.000 1.064 566 H CA 1.361 57.415 56.048 0.009 0.000 1.316 566 H CB 0.459 30.231 29.762 0.016 0.000 1.386 566 H HN 0.038 nan 8.280 nan 0.000 0.496 567 L N 0.723 122.028 121.223 0.138 0.000 2.331 567 L HA 0.216 4.563 4.340 0.011 0.000 0.275 567 L C -0.988 175.941 176.870 0.098 0.000 1.022 567 L CA -0.766 54.156 54.840 0.136 0.000 0.812 567 L CB 1.263 43.365 42.059 0.072 0.000 1.257 567 L HN 0.467 nan 8.230 nan 0.000 0.435 568 D N 2.207 122.649 120.400 0.069 0.000 4.847 568 D HA -0.172 4.475 4.640 0.011 0.000 0.237 568 D C -1.018 175.251 176.300 -0.053 0.000 1.164 568 D CA 0.669 54.673 54.000 0.008 0.000 1.196 568 D CB -0.326 40.480 40.800 0.010 0.000 0.717 568 D HN 0.599 nan 8.370 nan 0.000 0.348 569 D N 1.492 121.806 120.400 -0.142 0.000 2.329 569 D HA 0.292 4.939 4.640 0.011 0.000 0.246 569 D C -1.435 174.788 176.300 -0.128 0.000 1.111 569 D CA -1.429 52.417 54.000 -0.257 0.000 0.941 569 D CB 0.768 41.336 40.800 -0.386 0.000 1.169 569 D HN 0.004 nan 8.370 nan 0.000 0.441 570 P HA -0.114 nan 4.420 nan 0.000 0.272 570 P C -0.019 177.252 177.300 -0.049 0.000 1.424 570 P CA 0.597 63.661 63.100 -0.061 0.000 0.786 570 P CB -0.060 31.610 31.700 -0.051 0.000 1.661 571 E N -1.320 118.849 120.200 -0.052 0.000 3.904 571 E HA -0.297 4.060 4.350 0.011 0.000 0.316 571 E C 1.159 177.745 176.600 -0.023 0.000 0.643 571 E CA 1.882 58.261 56.400 -0.034 0.000 1.129 571 E CB -1.748 27.938 29.700 -0.022 0.000 1.635 571 E HN 0.357 nan 8.360 nan 0.000 0.424 572 T N -0.152 114.387 114.554 -0.024 0.000 3.051 572 T HA -0.017 4.340 4.350 0.011 0.000 0.269 572 T C 1.290 176.007 174.700 0.028 0.000 1.127 572 T CA 0.730 62.834 62.100 0.007 0.000 1.107 572 T CB -0.198 68.670 68.868 0.001 0.000 0.898 572 T HN 0.179 nan 8.240 nan 0.000 0.517 573 L N 1.542 122.754 121.223 -0.018 0.000 2.796 573 L HA 0.352 4.699 4.340 0.011 0.000 0.235 573 L C 1.439 178.297 176.870 -0.020 0.000 1.344 573 L CA 0.012 54.841 54.840 -0.017 0.000 1.245 573 L CB 0.059 42.096 42.059 -0.036 0.000 1.556 573 L HN 0.149 nan 8.230 nan 0.000 0.423 574 K N -0.425 119.975 120.400 -0.000 0.000 2.567 574 K HA 0.112 4.438 4.320 0.011 0.000 0.199 574 K C 1.644 178.220 176.600 -0.041 0.000 1.412 574 K CA -0.161 56.111 56.287 -0.025 0.000 1.020 574 K CB 0.530 33.016 32.500 -0.023 0.000 1.487 574 K HN 0.131 nan 8.250 nan 0.000 0.531 575 K N -0.091 120.295 120.400 -0.024 0.000 2.057 575 K HA -0.106 4.221 4.320 0.011 0.000 0.206 575 K C 1.450 177.933 176.600 -0.195 0.000 1.050 575 K CA 1.512 57.733 56.287 -0.111 0.000 0.935 575 K CB -0.060 32.357 32.500 -0.138 0.000 0.715 575 K HN 0.152 nan 8.250 nan 0.000 0.439 576 Y N 0.098 120.302 120.300 -0.160 0.000 2.546 576 Y HA -0.003 4.553 4.550 0.011 0.000 0.287 576 Y C 1.780 177.449 175.900 -0.384 0.000 1.158 576 Y CA 0.149 58.103 58.100 -0.243 0.000 1.307 576 Y CB 0.253 38.561 38.460 -0.252 0.000 1.036 576 Y HN 0.026 nan 8.280 nan 0.000 0.532 577 I N -0.870 119.592 120.570 -0.180 0.000 2.681 577 I HA -0.093 4.084 4.170 0.011 0.000 0.247 577 I C 1.495 177.536 176.117 -0.128 0.000 1.091 577 I CA 0.694 61.869 61.300 -0.208 0.000 1.442 577 I CB -1.021 36.894 38.000 -0.141 0.000 1.219 577 I HN 0.109 nan 8.210 nan 0.000 0.451 578 N N 1.511 120.151 118.700 -0.099 0.000 2.084 578 N HA -0.072 4.675 4.740 0.011 0.000 0.190 578 N C 1.900 177.359 175.510 -0.085 0.000 1.030 578 N CA 1.355 54.358 53.050 -0.078 0.000 0.849 578 N CB -0.314 38.133 38.487 -0.068 0.000 1.012 578 N HN 0.277 nan 8.380 nan 0.000 0.423 579 I N 0.395 120.900 120.570 -0.109 0.000 2.394 579 I HA -0.150 4.026 4.170 0.011 0.000 0.251 579 I C 1.625 177.685 176.117 -0.095 0.000 1.136 579 I CA 0.844 62.078 61.300 -0.109 0.000 1.425 579 I CB -0.199 37.715 38.000 -0.144 0.000 1.079 579 I HN 0.094 nan 8.210 nan 0.000 0.425 580 I N 0.144 120.655 120.570 -0.099 0.000 2.500 580 I HA -0.169 4.008 4.170 0.011 0.000 0.252 580 I C 2.377 178.467 176.117 -0.044 0.000 1.142 580 I CA 1.126 62.388 61.300 -0.065 0.000 1.451 580 I CB -0.620 37.348 38.000 -0.053 0.000 1.093 580 I HN 0.177 nan 8.210 nan 0.000 0.430 581 T N 0.330 114.853 114.554 -0.052 0.000 2.821 581 T HA -0.122 4.235 4.350 0.011 0.000 0.267 581 T C 1.789 176.465 174.700 -0.040 0.000 1.046 581 T CA 1.147 63.226 62.100 -0.035 0.000 1.139 581 T CB -0.303 68.544 68.868 -0.034 0.000 0.871 581 T HN 0.349 nan 8.240 nan 0.000 0.454 582 N N 0.616 119.286 118.700 -0.051 0.000 2.270 582 N HA -0.061 4.686 4.740 0.011 0.000 0.181 582 N C 1.960 177.439 175.510 -0.051 0.000 1.016 582 N CA 0.725 53.745 53.050 -0.051 0.000 0.870 582 N CB 0.032 38.485 38.487 -0.058 0.000 0.979 582 N HN 0.495 nan 8.380 nan 0.000 0.431 583 E N 0.507 120.675 120.200 -0.053 0.000 2.208 583 E HA -0.138 4.219 4.350 0.011 0.000 0.193 583 E C 1.853 178.418 176.600 -0.058 0.000 0.988 583 E CA 0.389 56.757 56.400 -0.053 0.000 0.828 583 E CB 0.174 29.843 29.700 -0.051 0.000 0.763 583 E HN 0.158 nan 8.360 nan 0.000 0.478 584 L N -0.002 121.190 121.223 -0.051 0.000 2.209 584 L HA 0.029 4.375 4.340 0.011 0.000 0.207 584 L C 2.050 178.887 176.870 -0.054 0.000 1.094 584 L CA 1.164 55.970 54.840 -0.057 0.000 0.790 584 L CB -0.111 41.924 42.059 -0.041 0.000 0.932 584 L HN -0.076 nan 8.230 nan 0.000 0.447 585 S N -0.207 115.466 115.700 -0.045 0.000 2.356 585 S HA -0.143 4.333 4.470 0.011 0.000 0.223 585 S C 2.037 176.612 174.600 -0.042 0.000 1.032 585 S CA 1.219 59.395 58.200 -0.040 0.000 1.005 585 S CB -0.315 62.863 63.200 -0.037 0.000 0.867 585 S HN 0.413 nan 8.310 nan 0.000 0.449 586 R N 0.218 120.691 120.500 -0.045 0.000 2.276 586 R HA 0.117 4.463 4.340 0.011 0.000 0.203 586 R C 1.922 178.193 176.300 -0.048 0.000 1.017 586 R CA 0.305 56.380 56.100 -0.042 0.000 1.010 586 R CB -0.252 30.024 30.300 -0.039 0.000 0.900 586 R HN 0.276 nan 8.270 nan 0.000 0.469 587 L N 1.012 122.193 121.223 -0.070 0.000 2.131 587 L HA -0.054 4.292 4.340 0.011 0.000 0.206 587 L C 1.659 178.477 176.870 -0.086 0.000 1.087 587 L CA 1.647 56.422 54.840 -0.108 0.000 0.767 587 L CB -0.054 41.912 42.059 -0.155 0.000 0.917 587 L HN 0.043 nan 8.230 nan 0.000 0.441 588 E N -1.124 119.039 120.200 -0.062 0.000 2.058 588 E HA -0.222 4.135 4.350 0.011 0.000 0.194 588 E C 1.859 178.445 176.600 -0.024 0.000 0.997 588 E CA 1.950 58.326 56.400 -0.041 0.000 0.801 588 E CB -0.318 29.362 29.700 -0.033 0.000 0.746 588 E HN 0.512 nan 8.360 nan 0.000 0.450 589 T N 1.678 116.218 114.554 -0.024 0.000 2.529 589 T HA -0.178 4.179 4.350 0.011 0.000 0.261 589 T C 1.852 176.553 174.700 0.003 0.000 1.110 589 T CA 1.294 63.386 62.100 -0.013 0.000 1.192 589 T CB -0.423 68.433 68.868 -0.019 0.000 0.864 589 T HN 0.117 nan 8.240 nan 0.000 0.407 590 I N 1.223 121.795 120.570 0.003 0.000 3.294 590 I HA -0.079 4.098 4.170 0.011 0.000 0.287 590 I C 1.678 177.840 176.117 0.075 0.000 1.328 590 I CA 0.217 61.543 61.300 0.043 0.000 1.375 590 I CB -0.308 37.724 38.000 0.054 0.000 1.045 590 I HN 0.102 nan 8.210 nan 0.000 0.522 591 V N 0.889 120.823 119.914 0.033 0.000 2.743 591 V HA -0.127 4.000 4.120 0.011 0.000 0.237 591 V C 2.353 178.481 176.094 0.056 0.000 1.113 591 V CA 1.132 63.463 62.300 0.052 0.000 1.141 591 V CB -0.158 31.664 31.823 -0.001 0.000 0.873 591 V HN 0.435 nan 8.190 nan 0.000 0.486 592 K N 0.687 121.106 120.400 0.031 0.000 2.063 592 K HA -0.237 4.090 4.320 0.011 0.000 0.208 592 K C 1.753 178.382 176.600 0.048 0.000 1.048 592 K CA 2.236 58.542 56.287 0.032 0.000 0.928 592 K CB -0.442 32.066 32.500 0.014 0.000 0.713 592 K HN 0.441 nan 8.250 nan 0.000 0.442 593 E N 0.697 120.923 120.200 0.044 0.000 2.171 593 E HA -0.159 4.198 4.350 0.011 0.000 0.197 593 E C 1.993 178.642 176.600 0.082 0.000 0.997 593 E CA 1.377 57.806 56.400 0.048 0.000 0.810 593 E CB -0.160 29.561 29.700 0.035 0.000 0.738 593 E HN 0.452 nan 8.360 nan 0.000 0.467 594 I N 0.503 121.134 120.570 0.101 0.000 2.716 594 I HA -0.178 3.998 4.170 0.011 0.000 0.259 594 I C 1.977 178.242 176.117 0.246 0.000 1.172 594 I CA 0.414 61.802 61.300 0.147 0.000 1.478 594 I CB 0.048 38.109 38.000 0.102 0.000 1.104 594 I HN 0.083 nan 8.210 nan 0.000 0.439 595 L N 0.439 121.751 121.223 0.149 0.000 2.201 595 L HA -0.160 4.186 4.340 0.011 0.000 0.212 595 L C 2.579 179.502 176.870 0.088 0.000 1.105 595 L CA 0.923 55.830 54.840 0.111 0.000 0.775 595 L CB -0.697 41.400 42.059 0.063 0.000 0.913 595 L HN 0.327 nan 8.230 nan 0.000 0.440 596 E N 1.227 121.483 120.200 0.093 0.000 2.038 596 E HA -0.323 4.034 4.350 0.011 0.000 0.195 596 E C 2.155 178.812 176.600 0.094 0.000 1.000 596 E CA 1.933 58.376 56.400 0.072 0.000 0.803 596 E CB -0.396 29.341 29.700 0.061 0.000 0.750 596 E HN 0.604 nan 8.360 nan 0.000 0.448 597 Y N 0.983 121.292 120.300 0.015 0.000 2.639 597 Y HA -0.175 4.382 4.550 0.012 0.000 0.289 597 Y C 2.184 178.102 175.900 0.031 0.000 1.155 597 Y CA 1.615 59.727 58.100 0.021 0.000 1.379 597 Y CB -0.310 38.165 38.460 0.026 0.000 0.967 597 Y HN 0.035 nan 8.280 nan 0.000 0.569 598 S N -0.377 115.192 115.700 -0.217 0.000 2.398 598 S HA -0.018 4.459 4.470 0.011 0.000 0.220 598 S C 1.922 176.466 174.600 -0.093 0.000 1.046 598 S CA 0.806 58.861 58.200 -0.243 0.000 0.953 598 S CB -0.151 62.958 63.200 -0.153 0.000 0.856 598 S HN 0.372 nan 8.310 nan 0.000 0.506 599 K N 1.631 122.014 120.400 -0.029 0.000 2.217 599 K HA 0.214 4.540 4.320 0.011 0.000 0.202 599 K C 1.491 178.122 176.600 0.052 0.000 1.051 599 K CA 0.603 56.896 56.287 0.011 0.000 0.952 599 K CB -0.076 32.433 32.500 0.015 0.000 0.736 599 K HN 0.385 nan 8.250 nan 0.000 0.453 600 E N 0.361 120.590 120.200 0.047 0.000 4.517 600 E HA 0.115 4.472 4.350 0.011 0.000 0.408 600 E C -0.285 176.425 176.600 0.182 0.000 1.456 600 E CA -0.084 56.367 56.400 0.085 0.000 2.449 600 E CB 0.419 30.104 29.700 -0.026 0.000 1.556 600 E HN 0.081 nan 8.360 nan 0.000 0.781 604 L N 3.699 124.789 121.223 -0.223 0.000 2.441 604 L HA 0.669 5.016 4.340 0.011 0.000 0.270 604 L C -0.681 176.099 176.870 -0.151 0.000 0.973 604 L CA -0.170 54.556 54.840 -0.190 0.000 0.842 604 L CB 1.878 43.916 42.059 -0.036 0.000 1.239 604 L HN 0.725 nan 8.230 nan 0.000 0.406 605 E N 3.386 123.431 120.200 -0.258 0.000 2.207 605 E HA 0.413 4.770 4.350 0.011 0.000 0.250 605 E C -1.412 175.115 176.600 -0.121 0.000 0.890 605 E CA -0.564 55.764 56.400 -0.121 0.000 0.749 605 E CB 0.814 30.464 29.700 -0.083 0.000 1.193 605 E HN 0.324 nan 8.360 nan 0.000 0.423 606 F N 2.637 122.721 119.950 0.223 0.000 2.420 606 F HA 0.313 4.846 4.527 0.010 0.000 0.352 606 F C 0.714 176.663 175.800 0.248 0.000 1.108 606 F CA 0.044 58.221 58.000 0.295 0.000 1.162 606 F CB 1.518 40.773 39.000 0.426 0.000 1.118 606 F HN 0.246 nan 8.300 nan 0.000 0.510 607 T N -0.309 114.493 114.554 0.414 0.000 2.900 607 T HA 0.398 4.754 4.350 0.011 0.000 0.303 607 T C -0.985 173.981 174.700 0.442 0.000 1.142 607 T CA -1.141 61.163 62.100 0.341 0.000 1.007 607 T CB 1.924 70.921 68.868 0.215 0.000 1.156 607 T HN 0.562 nan 8.240 nan 0.000 0.490 608 E N 1.020 121.414 120.200 0.324 0.000 2.249 608 E HA 0.614 4.971 4.350 0.011 0.000 0.280 608 E C -1.203 175.606 176.600 0.348 0.000 1.016 608 E CA -0.850 55.695 56.400 0.241 0.000 0.830 608 E CB 0.569 30.341 29.700 0.122 0.000 1.081 608 E HN 0.614 nan 8.360 nan 0.000 0.395 609 F N 1.379 121.369 119.950 0.067 0.000 2.769 609 F HA 0.301 4.834 4.527 0.010 0.000 0.313 609 F C -1.323 174.512 175.800 0.059 0.000 1.146 609 F CA -1.401 56.634 58.000 0.057 0.000 0.934 609 F CB 0.494 39.527 39.000 0.055 0.000 1.283 609 F HN 0.231 nan 8.300 nan 0.000 0.443 610 N N 2.623 121.380 118.700 0.096 0.000 2.452 610 N HA 0.079 4.826 4.740 0.011 0.000 0.266 610 N C 0.728 176.300 175.510 0.103 0.000 1.175 610 N CA -0.139 52.918 53.050 0.012 0.000 0.945 610 N CB 1.333 39.867 38.487 0.078 0.000 1.063 610 N HN 0.968 nan 8.380 nan 0.000 0.472 611 L N 5.639 126.814 121.223 -0.079 0.000 1.990 611 L HA -0.187 4.160 4.340 0.011 0.000 0.213 611 L C 1.340 178.332 176.870 0.205 0.000 1.072 611 L CA 1.908 56.805 54.840 0.095 0.000 0.755 611 L CB -0.932 41.145 42.059 0.029 0.000 0.889 611 L HN 0.543 nan 8.230 nan 0.000 0.432 612 N N 0.044 118.841 118.700 0.162 0.000 2.149 612 N HA -0.237 4.510 4.740 0.011 0.000 0.188 612 N C 1.805 177.409 175.510 0.155 0.000 1.019 612 N CA 1.521 54.680 53.050 0.181 0.000 0.857 612 N CB -0.411 38.225 38.487 0.248 0.000 0.997 612 N HN 0.601 nan 8.380 nan 0.000 0.426 613 E N -0.090 120.213 120.200 0.171 0.000 2.160 613 E HA -0.172 4.184 4.350 0.011 0.000 0.195 613 E C 1.674 178.372 176.600 0.163 0.000 0.991 613 E CA 0.578 57.075 56.400 0.161 0.000 0.810 613 E CB -0.007 29.797 29.700 0.172 0.000 0.742 613 E HN 0.211 nan 8.360 nan 0.000 0.466 614 L N 0.745 122.104 121.223 0.227 0.000 2.034 614 L HA -0.060 4.287 4.340 0.011 0.000 0.203 614 L C 2.152 179.095 176.870 0.121 0.000 1.074 614 L CA 1.326 56.271 54.840 0.175 0.000 0.748 614 L CB -0.598 41.618 42.059 0.262 0.000 0.905 614 L HN 0.175 nan 8.230 nan 0.000 0.439 615 I N -0.249 120.385 120.570 0.106 0.000 2.103 615 I HA -0.484 3.692 4.170 0.011 0.000 0.241 615 I C 2.732 178.818 176.117 -0.051 0.000 1.036 615 I CA 1.993 63.284 61.300 -0.016 0.000 1.300 615 I CB -0.190 37.709 38.000 -0.167 0.000 1.010 615 I HN 0.383 nan 8.210 nan 0.000 0.406 616 R N 0.129 120.608 120.500 -0.036 0.000 2.103 616 R HA -0.282 4.064 4.340 0.011 0.000 0.234 616 R C 2.173 178.540 176.300 0.111 0.000 1.132 616 R CA 2.069 58.187 56.100 0.030 0.000 0.925 616 R CB -0.821 29.524 30.300 0.075 0.000 0.842 616 R HN 0.426 nan 8.270 nan 0.000 0.430 617 E N 0.671 120.928 120.200 0.094 0.000 2.172 617 E HA -0.290 4.067 4.350 0.011 0.000 0.213 617 E C 1.894 178.555 176.600 0.102 0.000 1.051 617 E CA 2.622 59.072 56.400 0.084 0.000 0.860 617 E CB -0.032 29.704 29.700 0.060 0.000 0.755 617 E HN 0.252 nan 8.360 nan 0.000 0.462 618 V N -0.020 119.979 119.914 0.142 0.000 2.216 618 V HA -0.294 3.832 4.120 0.011 0.000 0.243 618 V C 2.209 178.507 176.094 0.340 0.000 1.044 618 V CA 2.268 64.710 62.300 0.236 0.000 0.995 618 V CB -1.429 30.556 31.823 0.270 0.000 0.633 618 V HN 0.440 nan 8.190 nan 0.000 0.446 619 Y N 1.499 121.884 120.300 0.142 0.000 2.173 619 Y HA -0.302 4.255 4.550 0.011 0.000 0.282 619 Y C 2.324 178.258 175.900 0.057 0.000 1.192 619 Y CA 2.023 60.157 58.100 0.057 0.000 1.176 619 Y CB -0.580 37.784 38.460 -0.160 0.000 0.969 619 Y HN 0.034 nan 8.280 nan 0.000 0.519 620 V N 0.710 120.659 119.914 0.058 0.000 2.282 620 V HA -0.377 3.749 4.120 0.011 0.000 0.249 620 V C 2.416 178.423 176.094 -0.146 0.000 1.057 620 V CA 2.313 64.581 62.300 -0.053 0.000 1.032 620 V CB -0.889 30.952 31.823 0.030 0.000 0.645 620 V HN 0.502 nan 8.190 nan 0.000 0.447 621 L N -1.587 119.575 121.223 -0.101 0.000 2.027 621 L HA -0.097 4.249 4.340 0.011 0.000 0.206 621 L C 2.413 179.123 176.870 -0.266 0.000 1.074 621 L CA 1.653 56.371 54.840 -0.202 0.000 0.745 621 L CB -0.784 41.108 42.059 -0.278 0.000 0.898 621 L HN 0.190 nan 8.230 nan 0.000 0.433 622 F N 0.268 120.075 119.950 -0.238 0.000 2.134 622 F HA -0.200 4.333 4.527 0.010 0.000 0.299 622 F C 2.521 178.124 175.800 -0.329 0.000 1.097 622 F CA 1.423 59.277 58.000 -0.243 0.000 1.264 622 F CB -0.542 38.328 39.000 -0.217 0.000 1.001 622 F HN 0.106 nan 8.300 nan 0.000 0.479 623 E N 0.847 120.827 120.200 -0.367 0.000 2.340 623 E HA -0.443 3.913 4.350 0.011 0.000 0.246 623 E C 2.131 178.594 176.600 -0.228 0.000 1.077 623 E CA 2.677 58.772 56.400 -0.508 0.000 1.060 623 E CB -0.403 28.992 29.700 -0.508 0.000 0.935 623 E HN 0.693 nan 8.360 nan 0.000 0.495 624 E N 0.204 120.309 120.200 -0.159 0.000 2.187 624 E HA -0.289 4.067 4.350 0.011 0.000 0.199 624 E C 2.062 178.622 176.600 -0.067 0.000 1.004 624 E CA 1.866 58.208 56.400 -0.097 0.000 0.813 624 E CB -0.223 29.425 29.700 -0.087 0.000 0.736 624 E HN 0.209 nan 8.360 nan 0.000 0.468 625 K N 0.562 120.927 120.400 -0.058 0.000 2.128 625 K HA 0.062 4.389 4.320 0.011 0.000 0.202 625 K C 2.136 178.729 176.600 -0.010 0.000 1.050 625 K CA 0.627 56.900 56.287 -0.024 0.000 0.966 625 K CB 0.022 32.522 32.500 0.000 0.000 0.759 625 K HN 0.099 nan 8.250 nan 0.000 0.454 626 I N 0.948 121.506 120.570 -0.020 0.000 2.335 626 I HA -0.259 3.918 4.170 0.011 0.000 0.251 626 I C 2.492 178.618 176.117 0.014 0.000 1.129 626 I CA 1.035 62.338 61.300 0.004 0.000 1.402 626 I CB -0.104 37.888 38.000 -0.013 0.000 1.069 626 I HN 0.165 nan 8.210 nan 0.000 0.424 627 R N 0.988 121.477 120.500 -0.018 0.000 2.120 627 R HA -0.205 4.142 4.340 0.011 0.000 0.234 627 R C 2.297 178.600 176.300 0.006 0.000 1.123 627 R CA 1.389 57.489 56.100 -0.001 0.000 0.975 627 R CB -0.073 30.214 30.300 -0.022 0.000 0.866 627 R HN 0.232 nan 8.270 nan 0.000 0.446 628 K N -0.017 120.381 120.400 -0.003 0.000 2.001 628 K HA -0.094 4.233 4.320 0.011 0.000 0.208 628 K C 0.915 177.520 176.600 0.008 0.000 1.048 628 K CA 1.349 57.635 56.287 -0.001 0.000 0.932 628 K CB 0.019 32.513 32.500 -0.009 0.000 0.715 628 K HN 0.122 nan 8.250 nan 0.000 0.437 629 M N 2.441 122.050 119.600 0.015 0.000 3.435 629 M HA 0.015 4.502 4.480 0.011 0.000 0.205 629 M C -0.424 175.896 176.300 0.033 0.000 1.324 629 M CA -0.192 55.120 55.300 0.020 0.000 1.455 629 M CB -0.587 32.025 32.600 0.019 0.000 1.240 629 M HN 0.106 nan 8.290 nan 0.000 0.477 630 N N 1.635 120.355 118.700 0.034 0.000 3.054 630 N HA -0.195 4.552 4.740 0.011 0.000 0.305 630 N C -1.282 174.266 175.510 0.063 0.000 1.084 630 N CA 0.574 53.652 53.050 0.046 0.000 0.842 630 N CB -0.302 38.208 38.487 0.038 0.000 0.953 630 N HN 0.454 nan 8.380 nan 0.000 0.625 631 I N 1.449 122.073 120.570 0.089 0.000 2.312 631 I HA 0.089 4.266 4.170 0.011 0.000 0.290 631 I C 0.270 176.486 176.117 0.165 0.000 1.008 631 I CA -0.663 60.709 61.300 0.120 0.000 1.226 631 I CB 1.114 39.201 38.000 0.144 0.000 1.371 631 I HN 0.248 nan 8.210 nan 0.000 0.468 632 D N 6.658 127.139 120.400 0.136 0.000 2.662 632 D HA -0.003 4.643 4.640 0.011 0.000 0.228 632 D C -0.067 176.340 176.300 0.179 0.000 1.090 632 D CA 0.195 54.281 54.000 0.144 0.000 1.118 632 D CB -0.265 40.594 40.800 0.099 0.000 1.129 632 D HN 0.217 nan 8.370 nan 0.000 0.472 633 F N 1.283 121.282 119.950 0.081 0.000 2.553 633 F HA 0.171 4.705 4.527 0.011 0.000 0.356 633 F C -0.111 175.726 175.800 0.061 0.000 1.142 633 F CA -0.322 57.725 58.000 0.079 0.000 1.322 633 F CB 0.510 39.571 39.000 0.101 0.000 1.126 633 F HN 0.127 nan 8.300 nan 0.000 0.599 634 C N 7.473 126.321 119.300 -0.753 0.000 2.705 634 C HA 0.459 4.925 4.460 0.011 0.000 0.369 634 C C -1.655 173.016 174.990 -0.532 0.000 1.069 634 C CA -0.859 57.905 59.018 -0.423 0.000 1.260 634 C CB -0.142 27.500 27.740 -0.164 0.000 1.764 634 C HN 0.697 nan 8.230 nan 0.000 0.469 635 F N 5.100 124.768 119.950 -0.471 0.000 2.499 635 F HA 0.671 5.204 4.527 0.011 0.000 0.333 635 F C -0.224 175.495 175.800 -0.135 0.000 1.138 635 F CA -0.304 57.519 58.000 -0.296 0.000 0.945 635 F CB 0.946 39.845 39.000 -0.167 0.000 1.181 635 F HN 0.608 nan 8.300 nan 0.000 0.435 636 E N 2.815 122.651 120.200 -0.606 0.000 2.263 636 E HA 0.598 4.955 4.350 0.011 0.000 0.264 636 E C -1.174 174.986 176.600 -0.734 0.000 0.923 636 E CA -1.091 54.932 56.400 -0.629 0.000 0.802 636 E CB 2.504 32.023 29.700 -0.302 0.000 1.228 636 E HN 0.587 nan 8.360 nan 0.000 0.417 637 T N 0.037 114.286 114.554 -0.508 0.000 3.047 637 T HA 0.046 4.403 4.350 0.011 0.000 0.340 637 T C -0.718 173.878 174.700 -0.175 0.000 1.421 637 T CA -0.680 61.250 62.100 -0.284 0.000 1.090 637 T CB 1.014 69.744 68.868 -0.230 0.000 1.292 637 T HN 0.579 nan 8.240 nan 0.000 0.480 638 D N 2.582 122.921 120.400 -0.101 0.000 2.355 638 D HA 0.081 4.728 4.640 0.011 0.000 0.218 638 D C 0.340 176.611 176.300 -0.049 0.000 1.004 638 D CA 0.154 54.111 54.000 -0.071 0.000 0.880 638 D CB 0.162 40.932 40.800 -0.050 0.000 0.911 638 D HN 0.336 nan 8.370 nan 0.000 0.528 639 N N 0.434 119.109 118.700 -0.041 0.000 2.336 639 N HA 0.059 4.806 4.740 0.011 0.000 0.290 639 N C 0.094 175.603 175.510 -0.001 0.000 1.058 639 N CA -0.495 52.544 53.050 -0.018 0.000 0.865 639 N CB 2.043 40.525 38.487 -0.007 0.000 1.581 639 N HN 0.032 nan 8.380 nan 0.000 0.480 640 E N 0.390 120.593 120.200 0.006 0.000 2.460 640 E HA 0.067 4.424 4.350 0.011 0.000 0.200 640 E C -0.698 175.925 176.600 0.038 0.000 1.011 640 E CA -0.008 56.411 56.400 0.031 0.000 0.912 640 E CB 0.512 30.226 29.700 0.024 0.000 0.953 640 E HN 0.372 nan 8.360 nan 0.000 0.494 641 D N 1.317 121.729 120.400 0.019 0.000 2.479 641 D HA 0.267 4.914 4.640 0.011 0.000 0.247 641 D C -1.638 174.661 176.300 -0.002 0.000 1.119 641 D CA -0.622 53.385 54.000 0.012 0.000 0.922 641 D CB 0.614 41.416 40.800 0.003 0.000 1.014 641 D HN -0.007 nan 8.370 nan 0.000 0.510 642 L N 4.023 125.244 121.223 -0.002 0.000 2.406 642 L HA 0.504 4.851 4.340 0.011 0.000 0.270 642 L C -0.782 176.038 176.870 -0.084 0.000 0.982 642 L CA -0.390 54.433 54.840 -0.027 0.000 0.843 642 L CB 1.240 43.300 42.059 0.002 0.000 1.225 642 L HN 0.270 nan 8.230 nan 0.000 0.412 643 R N 3.413 123.844 120.500 -0.115 0.000 2.720 643 R HA 0.965 5.312 4.340 0.011 0.000 0.272 643 R C -1.260 174.891 176.300 -0.248 0.000 0.991 643 R CA -1.051 54.930 56.100 -0.199 0.000 1.010 643 R CB 2.281 32.513 30.300 -0.113 0.000 1.141 643 R HN 0.378 nan 8.270 nan 0.000 0.494 644 V N -1.926 117.746 119.914 -0.405 0.000 2.891 644 V HA 0.316 4.443 4.120 0.011 0.000 0.304 644 V C -0.690 175.321 176.094 -0.138 0.000 1.171 644 V CA -1.196 60.938 62.300 -0.276 0.000 0.943 644 V CB 2.012 33.660 31.823 -0.291 0.000 1.037 644 V HN 0.722 nan 8.190 nan 0.000 0.427 645 E N 2.392 122.617 120.200 0.041 0.000 2.180 645 E HA 0.697 5.054 4.350 0.011 0.000 0.283 645 E C 0.089 176.929 176.600 0.401 0.000 1.061 645 E CA 0.286 56.813 56.400 0.211 0.000 0.861 645 E CB 1.506 31.282 29.700 0.126 0.000 1.056 645 E HN 1.195 nan 8.360 nan 0.000 0.407 646 A N 3.402 126.605 122.820 0.638 0.000 2.490 646 A HA 0.129 4.455 4.320 0.011 0.000 0.292 646 A C -1.473 176.332 177.584 0.368 0.000 1.047 646 A CA -0.879 51.606 52.037 0.747 0.000 0.632 646 A CB 1.091 20.301 19.000 0.350 0.000 1.323 646 A HN 0.536 nan 8.150 nan 0.000 0.448 647 D N 0.878 121.311 120.400 0.056 0.000 2.470 647 D HA 0.151 4.797 4.640 0.011 0.000 0.226 647 D C 1.384 177.656 176.300 -0.046 0.000 1.196 647 D CA -0.098 53.841 54.000 -0.102 0.000 0.979 647 D CB 0.140 40.762 40.800 -0.297 0.000 1.059 647 D HN 0.565 nan 8.370 nan 0.000 0.515 648 R N 1.541 121.924 120.500 -0.195 0.000 2.196 648 R HA -0.229 4.118 4.340 0.011 0.000 0.234 648 R C 1.538 177.676 176.300 -0.269 0.000 1.113 648 R CA 2.517 58.311 56.100 -0.510 0.000 0.899 648 R CB -0.504 29.361 30.300 -0.726 0.000 0.863 648 R HN 0.397 nan 8.270 nan 0.000 0.430 649 T N 0.485 114.913 114.554 -0.209 0.000 2.774 649 T HA -0.244 4.113 4.350 0.011 0.000 0.264 649 T C 1.741 176.375 174.700 -0.110 0.000 1.037 649 T CA 1.929 63.942 62.100 -0.145 0.000 1.152 649 T CB -0.199 68.593 68.868 -0.127 0.000 0.842 649 T HN 0.394 nan 8.240 nan 0.000 0.483 650 R N -0.190 120.253 120.500 -0.095 0.000 2.119 650 R HA 0.293 4.640 4.340 0.011 0.000 0.202 650 R C 2.411 178.711 176.300 0.001 0.000 1.114 650 R CA 0.452 56.519 56.100 -0.054 0.000 1.089 650 R CB -0.243 30.007 30.300 -0.084 0.000 1.000 650 R HN 0.393 nan 8.270 nan 0.000 0.487 651 I N 1.713 122.314 120.570 0.051 0.000 2.953 651 I HA -0.217 3.959 4.170 0.011 0.000 0.271 651 I C 2.374 178.482 176.117 -0.015 0.000 1.286 651 I CA 1.109 62.417 61.300 0.014 0.000 1.449 651 I CB -0.337 37.640 38.000 -0.038 0.000 1.086 651 I HN 0.099 nan 8.210 nan 0.000 0.483 652 K N 1.421 121.807 120.400 -0.023 0.000 1.973 652 K HA -0.239 4.088 4.320 0.011 0.000 0.212 652 K C 2.207 178.818 176.600 0.018 0.000 1.047 652 K CA 1.955 58.236 56.287 -0.010 0.000 0.937 652 K CB -0.096 32.374 32.500 -0.050 0.000 0.721 652 K HN 0.420 nan 8.250 nan 0.000 0.440 653 Q N 0.274 120.074 119.800 -0.000 0.000 2.029 653 Q HA -0.221 4.126 4.340 0.011 0.000 0.209 653 Q C 2.087 178.103 176.000 0.026 0.000 0.999 653 Q CA 2.217 58.027 55.803 0.011 0.000 0.857 653 Q CB -0.769 27.966 28.738 -0.006 0.000 0.926 653 Q HN 0.097 nan 8.270 nan 0.000 0.415 654 V N 1.533 121.448 119.914 0.001 0.000 2.257 654 V HA -0.355 3.771 4.120 0.011 0.000 0.257 654 V C 2.309 178.427 176.094 0.040 0.000 1.077 654 V CA 2.262 64.552 62.300 -0.016 0.000 1.063 654 V CB -0.871 30.868 31.823 -0.140 0.000 0.664 654 V HN 0.323 nan 8.190 nan 0.000 0.450 655 L N -1.199 120.069 121.223 0.075 0.000 1.937 655 L HA -0.160 4.187 4.340 0.011 0.000 0.213 655 L C 2.319 179.253 176.870 0.106 0.000 1.077 655 L CA 2.002 56.918 54.840 0.127 0.000 0.758 655 L CB -0.712 41.438 42.059 0.151 0.000 0.888 655 L HN 0.223 nan 8.230 nan 0.000 0.433 656 I N -0.123 120.560 120.570 0.188 0.000 3.052 656 I HA -0.473 3.704 4.170 0.011 0.000 0.209 656 I C 1.450 177.682 176.117 0.192 0.000 0.835 656 I CA 1.941 63.438 61.300 0.327 0.000 1.156 656 I CB -0.489 37.621 38.000 0.182 0.000 0.899 656 I HN 0.460 nan 8.210 nan 0.000 0.353 657 N N 0.502 119.244 118.700 0.070 0.000 3.040 657 N HA 0.285 5.031 4.740 0.011 0.000 0.305 657 N C 0.317 175.771 175.510 -0.094 0.000 1.611 657 N CA -0.018 53.021 53.050 -0.019 0.000 1.049 657 N CB 0.607 39.084 38.487 -0.016 0.000 1.342 657 N HN 0.300 nan 8.380 nan 0.000 0.497 658 L N -0.750 120.403 121.223 -0.118 0.000 2.541 658 L HA 0.175 4.521 4.340 0.011 0.000 0.187 658 L C 2.118 178.807 176.870 -0.302 0.000 1.098 658 L CA 0.131 54.790 54.840 -0.302 0.000 0.846 658 L CB -0.650 41.353 42.059 -0.094 0.000 1.151 658 L HN -0.077 nan 8.230 nan 0.000 0.492 659 V N 0.531 120.334 119.914 -0.185 0.000 2.236 659 V HA -0.408 3.718 4.120 0.011 0.000 0.255 659 V C 2.598 178.540 176.094 -0.253 0.000 1.068 659 V CA 2.442 64.577 62.300 -0.275 0.000 1.044 659 V CB -0.693 30.802 31.823 -0.546 0.000 0.653 659 V HN 0.453 nan 8.190 nan 0.000 0.448 660 Q N 0.348 120.068 119.800 -0.132 0.000 2.047 660 Q HA -0.252 4.095 4.340 0.011 0.000 0.211 660 Q C 2.012 177.972 176.000 -0.066 0.000 1.005 660 Q CA 2.642 58.449 55.803 0.007 0.000 0.866 660 Q CB -0.513 28.263 28.738 0.063 0.000 0.938 660 Q HN 0.746 nan 8.270 nan 0.000 0.414 661 N N -0.486 118.119 118.700 -0.157 0.000 2.080 661 N HA -0.082 4.664 4.740 0.011 0.000 0.189 661 N C 1.131 176.573 175.510 -0.115 0.000 1.036 661 N CA 1.497 54.442 53.050 -0.174 0.000 0.846 661 N CB -0.762 37.522 38.487 -0.340 0.000 1.015 661 N HN 0.355 nan 8.380 nan 0.000 0.423 662 A N 0.385 123.127 122.820 -0.130 0.000 2.263 662 A HA 0.050 4.377 4.320 0.011 0.000 0.205 662 A C 1.923 179.483 177.584 -0.039 0.000 1.226 662 A CA 0.314 52.354 52.037 0.004 0.000 0.810 662 A CB -0.808 18.256 19.000 0.107 0.000 0.784 662 A HN 0.218 nan 8.150 nan 0.000 0.486 663 I N -0.828 119.710 120.570 -0.054 0.000 2.260 663 I HA -0.137 4.040 4.170 0.011 0.000 0.237 663 I C 2.266 178.374 176.117 -0.014 0.000 1.075 663 I CA 1.351 62.633 61.300 -0.029 0.000 1.376 663 I CB -0.221 37.773 38.000 -0.010 0.000 1.107 663 I HN 0.322 nan 8.210 nan 0.000 0.420 664 E N 1.537 121.729 120.200 -0.013 0.000 2.170 664 E HA 0.034 4.390 4.350 0.011 0.000 0.191 664 E C 2.038 178.628 176.600 -0.017 0.000 0.981 664 E CA 0.879 57.272 56.400 -0.011 0.000 0.830 664 E CB -0.485 29.211 29.700 -0.008 0.000 0.775 664 E HN 0.365 nan 8.360 nan 0.000 0.470 665 A N 0.531 123.341 122.820 -0.017 0.000 2.054 665 A HA -0.272 4.054 4.320 0.011 0.000 0.223 665 A C 2.315 179.871 177.584 -0.046 0.000 1.169 665 A CA 2.330 54.359 52.037 -0.013 0.000 0.655 665 A CB -0.773 18.242 19.000 0.024 0.000 0.812 665 A HN 0.327 nan 8.150 nan 0.000 0.462 666 T N -3.451 111.067 114.554 -0.060 0.000 2.955 666 T HA 0.426 4.783 4.350 0.011 0.000 0.251 666 T C 1.262 175.936 174.700 -0.045 0.000 1.002 666 T CA 1.377 63.426 62.100 -0.084 0.000 0.970 666 T CB -0.484 68.296 68.868 -0.146 0.000 1.091 666 T HN 1.535 nan 8.240 nan 0.000 0.495 667 G N 1.912 110.696 108.800 -0.026 0.000 2.627 667 G HA2 -0.321 3.646 3.960 0.011 0.000 0.312 667 G HA3 -0.321 3.646 3.960 0.011 0.000 0.312 667 G C -0.099 174.799 174.900 -0.003 0.000 1.299 667 G CA 0.574 45.667 45.100 -0.011 0.000 0.989 667 G HN 0.698 nan 8.290 nan 0.000 0.547 668 E N 1.670 121.869 120.200 -0.002 0.000 2.415 668 E HA 0.223 4.579 4.350 0.011 0.000 0.263 668 E C 1.127 177.731 176.600 0.008 0.000 0.995 668 E CA 0.934 57.336 56.400 0.004 0.000 0.915 668 E CB -0.696 29.005 29.700 0.002 0.000 0.951 668 E HN 0.618 nan 8.360 nan 0.000 0.449 669 N N 2.186 120.896 118.700 0.016 0.000 2.701 669 N HA -0.236 4.510 4.740 0.011 0.000 0.250 669 N C -0.269 175.253 175.510 0.021 0.000 1.046 669 N CA 0.347 53.411 53.050 0.023 0.000 0.733 669 N CB -0.661 37.838 38.487 0.021 0.000 0.973 669 N HN 0.526 nan 8.380 nan 0.000 0.541 670 G N 0.010 108.819 108.800 0.015 0.000 2.461 670 G HA2 0.612 4.578 3.960 0.011 0.000 0.329 670 G HA3 0.612 4.578 3.960 0.011 0.000 0.329 670 G C -0.454 174.454 174.900 0.012 0.000 1.170 670 G CA -0.530 44.568 45.100 -0.004 0.000 0.935 670 G HN 0.075 nan 8.290 nan 0.000 0.492 671 K N -0.417 119.970 120.400 -0.022 0.000 2.318 671 K HA 0.660 4.987 4.320 0.011 0.000 0.249 671 K C -1.008 175.560 176.600 -0.053 0.000 0.942 671 K CA -0.481 55.817 56.287 0.018 0.000 0.808 671 K CB 2.740 35.293 32.500 0.089 0.000 1.189 671 K HN 0.335 nan 8.250 nan 0.000 0.428 672 I N 1.722 122.307 120.570 0.025 0.000 2.500 672 I HA 0.288 4.465 4.170 0.011 0.000 0.286 672 I C -1.031 175.058 176.117 -0.047 0.000 1.063 672 I CA -0.634 60.666 61.300 -0.000 0.000 1.062 672 I CB 1.965 40.014 38.000 0.082 0.000 1.223 672 I HN 0.375 nan 8.210 nan 0.000 0.435 673 K N 7.312 127.758 120.400 0.076 0.000 2.339 673 K HA 0.670 4.997 4.320 0.011 0.000 0.264 673 K C -0.979 175.637 176.600 0.026 0.000 0.986 673 K CA -0.446 55.858 56.287 0.027 0.000 0.866 673 K CB 1.090 33.711 32.500 0.201 0.000 1.103 673 K HN 0.535 nan 8.250 nan 0.000 0.441 674 I N 2.346 122.892 120.570 -0.040 0.000 2.428 674 I HA 0.418 4.595 4.170 0.011 0.000 0.296 674 I C -0.264 176.007 176.117 0.256 0.000 0.985 674 I CA -0.809 60.551 61.300 0.101 0.000 1.260 674 I CB 1.806 39.834 38.000 0.047 0.000 1.389 674 I HN 0.534 nan 8.210 nan 0.000 0.484 675 T N 0.677 115.335 114.554 0.172 0.000 3.011 675 T HA 0.502 4.858 4.350 0.011 0.000 0.303 675 T C -0.485 174.276 174.700 0.101 0.000 0.997 675 T CA -0.841 61.327 62.100 0.112 0.000 1.007 675 T CB 1.263 70.124 68.868 -0.012 0.000 1.017 675 T HN 0.658 nan 8.240 nan 0.000 0.443 676 S N 2.041 117.840 115.700 0.166 0.000 2.594 676 S HA 0.590 5.067 4.470 0.011 0.000 0.322 676 S C -0.741 173.886 174.600 0.046 0.000 1.085 676 S CA -0.939 57.329 58.200 0.114 0.000 1.116 676 S CB 0.718 64.050 63.200 0.219 0.000 0.979 676 S HN 0.748 nan 8.310 nan 0.000 0.465 677 E N 1.953 122.162 120.200 0.014 0.000 2.129 677 E HA 0.277 4.633 4.350 0.011 0.000 0.268 677 E C -1.143 175.469 176.600 0.019 0.000 0.900 677 E CA -0.591 55.811 56.400 0.003 0.000 0.755 677 E CB 1.279 30.974 29.700 -0.008 0.000 1.117 677 E HN 0.711 nan 8.360 nan 0.000 0.410 678 D N 3.368 123.778 120.400 0.016 0.000 2.425 678 D HA 0.049 4.695 4.640 0.011 0.000 0.247 678 D C -0.663 175.658 176.300 0.035 0.000 1.147 678 D CA 0.270 54.282 54.000 0.021 0.000 0.879 678 D CB 0.518 41.322 40.800 0.006 0.000 1.179 678 D HN 0.172 nan 8.370 nan 0.000 0.456 679 M N 4.624 124.254 119.600 0.050 0.000 2.327 679 M HA 0.096 4.582 4.480 0.011 0.000 0.298 679 M C 0.073 176.441 176.300 0.112 0.000 1.065 679 M CA -0.785 54.565 55.300 0.083 0.000 0.916 679 M CB 1.493 34.142 32.600 0.082 0.000 1.630 679 M HN 0.655 nan 8.290 nan 0.000 0.442 680 Y N 3.008 123.312 120.300 0.007 0.000 2.331 680 Y HA -0.454 4.102 4.550 0.010 0.000 0.254 680 Y C 2.135 178.038 175.900 0.005 0.000 1.346 680 Y CA 3.553 61.655 58.100 0.004 0.000 1.037 680 Y CB -0.193 38.268 38.460 0.002 0.000 0.840 680 Y HN 0.791 nan 8.280 nan 0.000 0.528 681 T N -3.376 111.270 114.554 0.153 0.000 2.959 681 T HA 0.223 4.579 4.350 0.011 0.000 0.254 681 T C 0.084 174.815 174.700 0.052 0.000 1.003 681 T CA 0.070 62.217 62.100 0.078 0.000 0.950 681 T CB 0.235 69.180 68.868 0.127 0.000 1.090 681 T HN 0.377 nan 8.240 nan 0.000 0.503 682 K N 0.905 121.347 120.400 0.069 0.000 2.482 682 K HA 0.743 5.070 4.320 0.011 0.000 0.257 682 K C -1.061 175.585 176.600 0.076 0.000 0.969 682 K CA -1.093 55.238 56.287 0.074 0.000 0.842 682 K CB 2.526 35.080 32.500 0.091 0.000 1.359 682 K HN 0.051 nan 8.250 nan 0.000 0.441 683 V N -1.755 118.215 119.914 0.094 0.000 2.769 683 V HA 0.656 4.783 4.120 0.011 0.000 0.312 683 V C -0.622 175.539 176.094 0.113 0.000 1.058 683 V CA -0.999 61.356 62.300 0.092 0.000 0.952 683 V CB 1.611 33.486 31.823 0.087 0.000 1.019 683 V HN 0.910 nan 8.190 nan 0.000 0.445 684 R N 2.130 122.661 120.500 0.051 0.000 2.468 684 R HA 0.678 5.024 4.340 0.011 0.000 0.302 684 R C -1.938 174.257 176.300 -0.175 0.000 1.041 684 R CA -0.353 55.732 56.100 -0.024 0.000 0.899 684 R CB 1.876 32.194 30.300 0.031 0.000 1.167 684 R HN 0.766 nan 8.270 nan 0.000 0.483 685 V N 3.215 122.813 119.914 -0.527 0.000 2.427 685 V HA 0.442 4.568 4.120 0.011 0.000 0.286 685 V C -0.357 175.324 176.094 -0.688 0.000 1.034 685 V CA -0.425 61.520 62.300 -0.591 0.000 0.893 685 V CB 1.845 33.347 31.823 -0.535 0.000 0.982 685 V HN 0.767 nan 8.190 nan 0.000 0.452 686 S N 3.571 119.093 115.700 -0.297 0.000 2.557 686 S HA 0.640 5.117 4.470 0.011 0.000 0.291 686 S C -0.677 173.902 174.600 -0.035 0.000 1.116 686 S CA -0.663 57.422 58.200 -0.192 0.000 0.992 686 S CB 1.993 65.096 63.200 -0.161 0.000 1.028 686 S HN 0.373 nan 8.310 nan 0.000 0.484 687 V N 3.217 123.162 119.914 0.051 0.000 2.284 687 V HA 0.317 4.444 4.120 0.011 0.000 0.274 687 V C -0.926 175.259 176.094 0.151 0.000 1.023 687 V CA -0.554 61.829 62.300 0.138 0.000 0.808 687 V CB 0.293 32.226 31.823 0.183 0.000 1.035 687 V HN 0.942 nan 8.190 nan 0.000 0.445 688 W N 8.061 129.318 121.300 -0.071 0.000 2.351 688 W HA 0.533 5.199 4.660 0.010 0.000 0.311 688 W C 0.201 176.683 176.519 -0.061 0.000 1.168 688 W CA -0.152 57.119 57.345 -0.123 0.000 1.200 688 W CB 0.834 30.210 29.460 -0.140 0.000 1.221 688 W HN 0.675 nan 8.180 nan 0.000 0.519 689 N N 3.251 121.326 118.700 -1.042 0.000 2.545 689 N HA 0.571 5.317 4.740 0.011 0.000 0.289 689 N C -1.097 173.366 175.510 -1.746 0.000 1.279 689 N CA -0.596 51.766 53.050 -1.147 0.000 0.824 689 N CB 1.391 39.611 38.487 -0.444 0.000 1.395 689 N HN 0.383 nan 8.380 nan 0.000 0.526 690 S N -2.631 112.426 115.700 -1.071 0.000 2.718 690 S HA 0.880 5.357 4.470 0.011 0.000 0.300 690 S C 0.740 175.168 174.600 -0.286 0.000 1.117 690 S CA 0.212 58.040 58.200 -0.620 0.000 1.002 690 S CB 1.323 64.347 63.200 -0.293 0.000 1.092 690 S HN 1.352 nan 8.310 nan 0.000 0.542 691 G N 0.549 109.272 108.800 -0.130 0.000 2.344 691 G HA2 0.009 3.975 3.960 0.011 0.000 0.215 691 G HA3 0.009 3.975 3.960 0.011 0.000 0.215 691 G C -3.020 171.854 174.900 -0.043 0.000 1.293 691 G CA -0.221 44.838 45.100 -0.069 0.000 1.305 691 G HN 0.903 nan 8.290 nan 0.000 0.484 692 P HA 0.454 nan 4.420 nan 0.000 0.294 692 P C -2.295 174.981 177.300 -0.039 0.000 1.389 692 P CA -1.291 61.792 63.100 -0.028 0.000 0.875 692 P CB 1.482 33.172 31.700 -0.016 0.000 1.018 693 P HA 0.279 nan 4.420 nan 0.000 0.288 693 P C -0.196 177.089 177.300 -0.025 0.000 1.291 693 P CA -0.229 62.847 63.100 -0.040 0.000 0.766 693 P CB 0.756 32.446 31.700 -0.017 0.000 1.242 694 I N -3.834 116.720 120.570 -0.026 0.000 2.647 694 I HA 0.500 4.677 4.170 0.011 0.000 0.295 694 I C -2.438 173.679 176.117 -0.000 0.000 1.078 694 I CA -2.712 58.584 61.300 -0.007 0.000 1.048 694 I CB 1.697 39.696 38.000 -0.000 0.000 1.239 694 I HN 0.159 nan 8.210 nan 0.000 0.421 695 P HA 0.192 nan 4.420 nan 0.000 0.286 695 P C 0.412 177.724 177.300 0.020 0.000 1.293 695 P CA -0.094 63.013 63.100 0.012 0.000 0.770 695 P CB 1.029 32.736 31.700 0.011 0.000 1.206 696 E N -0.113 120.101 120.200 0.023 0.000 2.130 696 E HA -0.238 4.118 4.350 0.011 0.000 0.196 696 E C 1.940 178.561 176.600 0.034 0.000 0.998 696 E CA 1.727 58.146 56.400 0.032 0.000 0.806 696 E CB -0.334 29.381 29.700 0.026 0.000 0.738 696 E HN 0.507 nan 8.360 nan 0.000 0.459 697 E N -0.723 119.490 120.200 0.022 0.000 2.107 697 E HA -0.066 4.291 4.350 0.011 0.000 0.191 697 E C 1.330 177.940 176.600 0.017 0.000 0.982 697 E CA 0.809 57.217 56.400 0.014 0.000 0.809 697 E CB 0.050 29.750 29.700 -0.000 0.000 0.756 697 E HN 0.285 nan 8.360 nan 0.000 0.459 698 L N 0.516 121.750 121.223 0.018 0.000 2.612 698 L HA 0.082 4.429 4.340 0.011 0.000 0.230 698 L C 1.841 178.744 176.870 0.055 0.000 1.140 698 L CA 0.033 54.884 54.840 0.017 0.000 0.896 698 L CB -0.039 42.022 42.059 0.003 0.000 1.065 698 L HN 0.000 nan 8.230 nan 0.000 0.447 699 K N 0.399 120.852 120.400 0.088 0.000 2.103 699 K HA -0.168 4.159 4.320 0.011 0.000 0.207 699 K C 1.533 178.306 176.600 0.287 0.000 1.048 699 K CA 1.298 57.679 56.287 0.157 0.000 0.930 699 K CB 0.196 32.789 32.500 0.157 0.000 0.716 699 K HN 0.364 nan 8.250 nan 0.000 0.444 700 E N -0.660 119.705 120.200 0.275 0.000 2.391 700 E HA 0.028 4.385 4.350 0.011 0.000 0.206 700 E C 1.090 177.901 176.600 0.352 0.000 0.851 700 E CA 0.067 56.753 56.400 0.476 0.000 1.059 700 E CB 0.524 30.362 29.700 0.230 0.000 1.065 700 E HN 0.082 nan 8.360 nan 0.000 0.512 701 K N 1.472 121.943 120.400 0.118 0.000 2.611 701 K HA 0.019 4.346 4.320 0.011 0.000 0.193 701 K C 1.808 178.360 176.600 -0.081 0.000 1.026 701 K CA 0.419 56.689 56.287 -0.028 0.000 1.063 701 K CB -0.050 32.383 32.500 -0.111 0.000 0.839 701 K HN 0.306 nan 8.250 nan 0.000 0.505 702 I N -5.100 115.465 120.570 -0.008 0.000 4.070 702 I HA 0.107 4.284 4.170 0.011 0.000 0.328 702 I C 1.600 177.697 176.117 -0.034 0.000 1.298 702 I CA -0.063 61.212 61.300 -0.042 0.000 1.173 702 I CB -0.174 37.778 38.000 -0.080 0.000 1.051 702 I HN -0.264 nan 8.210 nan 0.000 0.409 703 F N 2.208 122.172 119.950 0.022 0.000 2.046 703 F HA -0.060 4.475 4.527 0.012 0.000 0.297 703 F C 1.911 177.719 175.800 0.013 0.000 1.123 703 F CA 1.144 59.161 58.000 0.029 0.000 1.199 703 F CB -0.626 38.403 39.000 0.048 0.000 0.972 703 F HN -0.037 nan 8.300 nan 0.000 0.474 704 S N 1.383 117.238 115.700 0.260 0.000 2.566 704 S HA -0.034 4.442 4.470 0.011 0.000 0.280 704 S C -1.320 173.392 174.600 0.187 0.000 1.343 704 S CA -0.892 57.448 58.200 0.232 0.000 1.036 704 S CB 0.304 63.709 63.200 0.341 0.000 0.866 704 S HN -0.054 nan 8.310 nan 0.000 0.526 705 P HA -0.208 nan 4.420 nan 0.000 0.226 705 P C 0.225 177.104 177.300 -0.701 0.000 1.154 705 P CA 1.083 63.971 63.100 -0.353 0.000 0.918 705 P CB -0.370 31.125 31.700 -0.342 0.000 0.790 706 F N -2.055 117.571 119.950 -0.540 0.000 2.207 706 F HA -0.185 4.347 4.527 0.008 0.000 0.410 706 F C 1.152 176.590 175.800 -0.603 0.000 0.844 706 F CA 0.634 58.342 58.000 -0.487 0.000 1.083 706 F CB -1.033 37.870 39.000 -0.161 0.000 0.840 706 F HN -0.148 nan 8.300 nan 0.000 0.551 707 F N 0.312 120.357 119.950 0.157 0.000 2.611 707 F HA 0.670 5.203 4.527 0.011 0.000 0.374 707 F C 0.659 176.516 175.800 0.094 0.000 1.110 707 F CA -0.786 57.263 58.000 0.081 0.000 1.090 707 F CB 0.901 39.920 39.000 0.031 0.000 1.388 707 F HN 0.400 nan 8.300 nan 0.000 0.501 708 T N -1.367 113.340 114.554 0.255 0.000 2.768 708 T HA 0.513 4.869 4.350 0.011 0.000 0.268 708 T C -0.201 174.571 174.700 0.119 0.000 0.969 708 T CA -0.274 61.916 62.100 0.150 0.000 1.008 708 T CB 1.092 70.020 68.868 0.100 0.000 1.371 708 T HN 0.800 nan 8.240 nan 0.000 0.587 717 G N 0.127 108.997 108.800 0.116 0.000 2.441 717 G HA2 0.239 4.205 3.960 0.011 0.000 0.233 717 G HA3 0.239 4.205 3.960 0.011 0.000 0.233 717 G C -0.368 174.497 174.900 -0.058 0.000 1.703 717 G CA 0.095 45.212 45.100 0.027 0.000 1.020 717 G HN 1.008 nan 8.290 nan 0.000 0.600 718 L N 1.400 122.549 121.223 -0.123 0.000 1.982 718 L HA 0.272 4.619 4.340 0.011 0.000 0.206 718 L C 2.163 178.979 176.870 -0.091 0.000 1.078 718 L CA 3.233 58.006 54.840 -0.111 0.000 0.749 718 L CB -0.863 41.102 42.059 -0.156 0.000 0.894 718 L HN 1.179 nan 8.230 nan 0.000 0.436 719 S N -0.279 115.356 115.700 -0.109 0.000 4.150 719 S HA -0.417 4.060 4.470 0.011 0.000 0.551 719 S C 1.355 175.887 174.600 -0.115 0.000 1.874 719 S CA 1.922 60.022 58.200 -0.167 0.000 4.241 719 S CB -1.940 61.103 63.200 -0.261 0.000 0.292 719 S HN 0.524 nan 8.310 nan 0.000 0.469 720 I N 2.272 122.757 120.570 -0.141 0.000 2.191 720 I HA -0.325 3.851 4.170 0.011 0.000 0.248 720 I C 2.551 178.679 176.117 0.018 0.000 1.061 720 I CA 2.209 63.482 61.300 -0.044 0.000 1.329 720 I CB -1.167 36.827 38.000 -0.010 0.000 1.024 720 I HN 0.667 nan 8.210 nan 0.000 0.423 721 C N 0.060 119.370 119.300 0.017 0.000 2.419 721 C HA -0.103 4.364 4.460 0.011 0.000 0.283 721 C C 2.829 177.898 174.990 0.131 0.000 1.373 721 C CA 0.588 59.636 59.018 0.050 0.000 1.781 721 C CB -1.525 26.225 27.740 0.017 0.000 1.886 721 C HN 0.481 nan 8.230 nan 0.000 0.520 722 R N 1.920 122.524 120.500 0.174 0.000 2.092 722 R HA -0.137 4.210 4.340 0.011 0.000 0.226 722 R C 2.171 178.585 176.300 0.189 0.000 1.140 722 R CA 1.579 57.857 56.100 0.296 0.000 0.910 722 R CB -0.202 30.313 30.300 0.358 0.000 0.822 722 R HN 0.393 nan 8.270 nan 0.000 0.433 723 K N 0.718 121.198 120.400 0.134 0.000 2.280 723 K HA -0.112 4.215 4.320 0.011 0.000 0.202 723 K C 2.132 178.791 176.600 0.098 0.000 1.047 723 K CA 0.783 57.141 56.287 0.119 0.000 0.942 723 K CB -0.261 32.325 32.500 0.143 0.000 0.739 723 K HN 0.323 nan 8.250 nan 0.000 0.457 724 I N 1.994 122.615 120.570 0.086 0.000 2.060 724 I HA -0.266 3.911 4.170 0.011 0.000 0.233 724 I C 2.538 178.731 176.117 0.127 0.000 1.054 724 I CA 1.116 62.448 61.300 0.054 0.000 1.318 724 I CB -0.820 37.206 38.000 0.044 0.000 1.054 724 I HN -0.008 nan 8.210 nan 0.000 0.395 725 I N 0.934 121.608 120.570 0.174 0.000 2.076 725 I HA -0.293 3.884 4.170 0.011 0.000 0.237 725 I C 2.623 178.874 176.117 0.223 0.000 1.059 725 I CA 1.685 63.126 61.300 0.235 0.000 1.317 725 I CB -1.254 36.853 38.000 0.179 0.000 1.037 725 I HN 0.369 nan 8.210 nan 0.000 0.398 726 E N 0.216 120.528 120.200 0.187 0.000 2.049 726 E HA -0.256 4.100 4.350 0.011 0.000 0.198 726 E C 1.621 178.290 176.600 0.116 0.000 1.007 726 E CA 1.637 58.124 56.400 0.145 0.000 0.809 726 E CB -0.011 29.756 29.700 0.112 0.000 0.749 726 E HN 0.492 nan 8.360 nan 0.000 0.450 727 D N -0.853 119.610 120.400 0.106 0.000 2.431 727 D HA 0.018 4.665 4.640 0.011 0.000 0.227 727 D C 1.696 178.050 176.300 0.090 0.000 1.030 727 D CA 0.286 54.339 54.000 0.089 0.000 0.897 727 D CB 0.353 41.203 40.800 0.084 0.000 1.058 727 D HN 0.145 nan 8.370 nan 0.000 0.500 728 E N 0.045 120.280 120.200 0.059 0.000 2.005 728 E HA -0.111 4.246 4.350 0.011 0.000 0.191 728 E C 1.825 178.468 176.600 0.073 0.000 0.987 728 E CA 0.917 57.314 56.400 -0.006 0.000 0.814 728 E CB -0.133 29.445 29.700 -0.203 0.000 0.772 728 E HN 0.402 nan 8.360 nan 0.000 0.453 729 H N -0.359 118.853 119.070 0.236 0.000 2.403 729 H HA 0.166 4.729 4.556 0.012 0.000 0.298 729 H C 0.945 176.389 175.328 0.194 0.000 1.059 729 H CA 0.588 56.818 56.048 0.303 0.000 1.363 729 H CB 0.357 30.273 29.762 0.255 0.000 1.410 729 H HN 0.333 nan 8.280 nan 0.000 0.528 730 G N -1.390 107.569 108.800 0.266 0.000 2.462 730 G HA2 0.306 4.273 3.960 0.011 0.000 0.685 730 G HA3 0.306 4.273 3.960 0.011 0.000 0.685 730 G C 0.208 175.219 174.900 0.187 0.000 1.295 730 G CA -0.529 44.677 45.100 0.178 0.000 0.941 730 G HN 1.039 nan 8.290 nan 0.000 0.554 731 G N -0.484 108.398 108.800 0.137 0.000 2.499 731 G HA2 0.442 4.408 3.960 0.011 0.000 0.232 731 G HA3 0.442 4.408 3.960 0.011 0.000 0.232 731 G C -0.214 174.779 174.900 0.155 0.000 1.251 731 G CA 1.034 46.221 45.100 0.145 0.000 0.917 731 G HN 2.272 nan 8.290 nan 0.000 0.580 732 K N -0.823 119.723 120.400 0.242 0.000 2.512 732 K HA 0.756 5.082 4.320 0.011 0.000 0.263 732 K C -0.325 176.635 176.600 0.599 0.000 0.966 732 K CA -0.754 55.721 56.287 0.314 0.000 0.851 732 K CB 2.469 35.029 32.500 0.099 0.000 1.395 732 K HN 1.176 nan 8.250 nan 0.000 0.440 733 I N 0.941 121.933 120.570 0.703 0.000 3.597 733 I HA 0.172 4.349 4.170 0.011 0.000 0.323 733 I C -0.413 176.131 176.117 0.712 0.000 1.535 733 I CA -0.737 60.980 61.300 0.695 0.000 1.028 733 I CB 0.329 38.627 38.000 0.496 0.000 1.354 733 I HN 0.739 nan 8.210 nan 0.000 0.544 734 W N 0.814 122.372 121.300 0.430 0.000 1.741 734 W HA 0.497 5.163 4.660 0.011 0.000 0.363 734 W C -0.080 176.568 176.519 0.214 0.000 1.564 734 W CA 0.292 57.892 57.345 0.424 0.000 1.688 734 W CB -0.058 29.605 29.460 0.337 0.000 1.382 734 W HN 0.052 nan 8.180 nan 0.000 0.725 735 T N -0.096 114.394 114.554 -0.107 0.000 2.843 735 T HA 0.504 4.861 4.350 0.011 0.000 0.302 735 T C -1.576 173.021 174.700 -0.171 0.000 1.232 735 T CA -0.652 61.251 62.100 -0.327 0.000 1.009 735 T CB 1.846 70.579 68.868 -0.224 0.000 1.254 735 T HN 0.699 nan 8.240 nan 0.000 0.504 736 E N 0.467 120.535 120.200 -0.220 0.000 2.433 736 E HA 0.393 4.750 4.350 0.011 0.000 0.278 736 E C -1.148 175.393 176.600 -0.100 0.000 0.976 736 E CA -0.977 55.374 56.400 -0.082 0.000 0.793 736 E CB 1.588 31.278 29.700 -0.017 0.000 1.311 736 E HN 0.853 nan 8.360 nan 0.000 0.460 737 N N 0.818 119.498 118.700 -0.035 0.000 2.513 737 N HA 0.560 5.307 4.740 0.011 0.000 0.274 737 N C -0.857 174.668 175.510 0.027 0.000 1.189 737 N CA -0.615 52.429 53.050 -0.009 0.000 0.975 737 N CB 1.038 39.528 38.487 0.004 0.000 1.157 737 N HN 0.513 nan 8.380 nan 0.000 0.465 738 R N -0.746 119.809 120.500 0.090 0.000 3.197 738 R HA 0.110 4.456 4.340 0.011 0.000 0.261 738 R C -1.530 174.871 176.300 0.168 0.000 1.015 738 R CA -0.855 55.288 56.100 0.071 0.000 0.949 738 R CB 0.288 30.573 30.300 -0.025 0.000 1.256 738 R HN 0.543 nan 8.270 nan 0.000 0.514 739 E N 0.801 121.027 120.200 0.043 0.000 2.360 739 E HA -0.245 4.112 4.350 0.011 0.000 0.238 739 E C -0.918 175.822 176.600 0.232 0.000 1.186 739 E CA 1.320 57.745 56.400 0.042 0.000 0.719 739 E CB -2.099 27.460 29.700 -0.235 0.000 1.236 739 E HN 0.880 nan 8.360 nan 0.000 0.386 740 N N -1.149 117.648 118.700 0.161 0.000 2.688 740 N HA -0.131 4.616 4.740 0.011 0.000 0.258 740 N C 0.272 175.888 175.510 0.175 0.000 1.016 740 N CA 1.701 54.833 53.050 0.138 0.000 0.747 740 N CB -0.954 37.593 38.487 0.100 0.000 0.895 740 N HN 0.882 nan 8.380 nan 0.000 0.543 741 G N -2.793 106.123 108.800 0.193 0.000 2.342 741 G HA2 0.611 4.578 3.960 0.011 0.000 0.297 741 G HA3 0.611 4.578 3.960 0.011 0.000 0.297 741 G C -1.389 173.511 174.900 0.000 0.000 1.313 741 G CA -0.183 44.919 45.100 0.002 0.000 0.830 741 G HN 0.800 nan 8.290 nan 0.000 0.506 742 V N -2.546 117.180 119.914 -0.312 0.000 2.962 742 V HA 0.913 5.040 4.120 0.011 0.000 0.313 742 V C -0.501 175.266 176.094 -0.545 0.000 1.099 742 V CA -1.125 60.977 62.300 -0.330 0.000 0.971 742 V CB 1.260 32.841 31.823 -0.402 0.000 1.028 742 V HN 1.300 nan 8.190 nan 0.000 0.430 743 V N 2.647 122.249 119.914 -0.519 0.000 2.864 743 V HA 0.756 4.883 4.120 0.011 0.000 0.314 743 V C -1.482 174.104 176.094 -0.847 0.000 1.073 743 V CA -0.668 61.334 62.300 -0.498 0.000 0.956 743 V CB 2.118 33.866 31.823 -0.125 0.000 1.023 743 V HN 0.780 nan 8.190 nan 0.000 0.435 744 F N 6.234 126.091 119.950 -0.155 0.000 2.434 744 F HA 0.609 5.142 4.527 0.010 0.000 0.367 744 F C 0.044 175.699 175.800 -0.242 0.000 1.093 744 F CA -0.497 57.393 58.000 -0.182 0.000 1.085 744 F CB 0.895 39.840 39.000 -0.091 0.000 1.322 744 F HN 0.168 nan 8.300 nan 0.000 0.452 745 I N 4.068 124.431 120.570 -0.346 0.000 2.493 745 I HA 0.626 4.802 4.170 0.011 0.000 0.298 745 I C -0.622 175.348 176.117 -0.244 0.000 0.998 745 I CA -1.047 59.920 61.300 -0.555 0.000 1.137 745 I CB 1.657 39.033 38.000 -1.040 0.000 1.310 745 I HN 0.416 nan 8.210 nan 0.000 0.445 746 F N 1.864 121.863 119.950 0.082 0.000 2.626 746 F HA 0.758 5.291 4.527 0.011 0.000 0.311 746 F C -1.032 174.959 175.800 0.318 0.000 1.088 746 F CA -0.813 57.379 58.000 0.320 0.000 0.949 746 F CB 1.681 40.824 39.000 0.239 0.000 1.322 746 F HN 0.330 nan 8.300 nan 0.000 0.461 747 E N 3.196 123.783 120.200 0.645 0.000 2.281 747 E HA 0.510 4.866 4.350 0.011 0.000 0.266 747 E C -1.451 175.346 176.600 0.328 0.000 0.893 747 E CA -0.689 55.963 56.400 0.420 0.000 0.798 747 E CB 3.020 32.905 29.700 0.310 0.000 1.245 747 E HN 0.741 nan 8.360 nan 0.000 0.410 748 I N -0.440 120.296 120.570 0.276 0.000 2.499 748 I HA 0.527 4.704 4.170 0.011 0.000 0.288 748 I C -2.781 173.412 176.117 0.126 0.000 1.048 748 I CA -2.866 58.542 61.300 0.180 0.000 1.062 748 I CB 1.571 39.646 38.000 0.124 0.000 1.238 748 I HN 0.112 nan 8.210 nan 0.000 0.426 749 P HA 0.110 nan 4.420 nan 0.000 0.267 749 P C 0.207 177.533 177.300 0.043 0.000 1.201 749 P CA -0.144 62.993 63.100 0.063 0.000 0.775 749 P CB 0.749 32.478 31.700 0.047 0.000 0.854 750 K N 0.241 120.650 120.400 0.015 0.000 2.020 750 K HA -0.091 4.235 4.320 0.011 0.000 0.212 750 K C 0.751 177.350 176.600 -0.002 0.000 1.050 750 K CA 1.781 58.062 56.287 -0.009 0.000 0.929 750 K CB -0.732 31.746 32.500 -0.037 0.000 0.714 750 K HN 0.633 nan 8.250 nan 0.000 0.443 751 T N -0.606 113.937 114.554 -0.019 0.000 2.770 751 T HA 0.273 4.630 4.350 0.011 0.000 0.297 751 T C -2.429 172.225 174.700 -0.077 0.000 0.997 751 T CA -2.143 59.928 62.100 -0.049 0.000 0.949 751 T CB 1.646 70.479 68.868 -0.058 0.000 0.941 751 T HN -0.156 nan 8.240 nan 0.000 0.457 752 P HA -0.015 nan 4.420 nan 0.000 0.225 752 P C 1.125 178.300 177.300 -0.209 0.000 1.148 752 P CA 0.603 63.595 63.100 -0.179 0.000 0.779 752 P CB 0.102 31.557 31.700 -0.408 0.000 0.780 753 E N -0.197 119.864 120.200 -0.232 0.000 2.393 753 E HA -0.140 4.216 4.350 0.011 0.000 0.201 753 E C 0.479 177.011 176.600 -0.114 0.000 1.025 753 E CA 0.754 57.034 56.400 -0.200 0.000 0.856 753 E CB -0.299 29.293 29.700 -0.181 0.000 0.771 753 E HN 0.323 nan 8.360 nan 0.000 0.526 754 K N 1.330 121.681 120.400 -0.081 0.000 2.231 754 K HA 0.287 4.614 4.320 0.011 0.000 0.275 754 K C -0.245 176.334 176.600 -0.035 0.000 1.105 754 K CA -0.035 56.225 56.287 -0.044 0.000 0.931 754 K CB 0.832 33.320 32.500 -0.020 0.000 1.296 754 K HN -0.047 nan 8.250 nan 0.000 0.446 755 R N 0.000 120.478 120.500 -0.036 0.000 2.786 755 R HA 0.000 4.347 4.340 0.011 0.000 0.208 755 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 755 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 755 R HN 0.000 nan 8.270 nan 0.000 0.535