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 2aqb_1_D DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 R N 0.988 121.489 120.500 0.002 0.000 2.474 3 R HA 0.712 5.054 4.340 0.003 0.000 0.295 3 R C -0.818 175.475 176.300 -0.011 0.000 0.980 3 R CA -0.759 55.340 56.100 -0.000 0.000 0.934 3 R CB 1.788 32.088 30.300 0.001 0.000 1.101 3 R HN 0.575 nan 8.270 nan 0.000 0.469 4 A N 2.478 125.288 122.820 -0.016 0.000 2.318 4 A HA 0.630 4.952 4.320 0.003 0.000 0.324 4 A C -0.373 177.192 177.584 -0.032 0.000 1.170 4 A CA -0.675 51.341 52.037 -0.034 0.000 0.810 4 A CB 1.035 20.007 19.000 -0.047 0.000 1.198 4 A HN 0.532 nan 8.150 nan 0.000 0.484 5 V N 0.256 120.147 119.914 -0.038 0.000 3.074 5 V HA 0.716 4.837 4.120 0.003 0.000 0.314 5 V C -0.391 175.683 176.094 -0.033 0.000 1.117 5 V CA -0.954 61.329 62.300 -0.029 0.000 1.014 5 V CB 1.709 33.517 31.823 -0.026 0.000 1.057 5 V HN 0.679 nan 8.190 nan 0.000 0.438 6 I N 2.645 123.213 120.570 -0.004 0.000 2.312 6 I HA 0.400 4.571 4.170 0.003 0.000 0.290 6 I C 0.943 177.137 176.117 0.128 0.000 1.008 6 I CA 0.015 61.326 61.300 0.018 0.000 1.226 6 I CB 1.855 39.848 38.000 -0.012 0.000 1.371 6 I HN 0.994 nan 8.210 nan 0.000 0.468 7 T N 0.720 115.337 114.554 0.105 0.000 3.084 7 T HA 0.431 4.783 4.350 0.003 0.000 0.270 7 T C 0.394 175.241 174.700 0.246 0.000 1.008 7 T CA -0.429 61.757 62.100 0.142 0.000 0.900 7 T CB 0.538 69.430 68.868 0.041 0.000 1.084 7 T HN 0.763 nan 8.240 nan 0.000 0.538 8 G N 1.406 110.361 108.800 0.258 0.000 2.655 8 G HA2 0.532 4.494 3.960 0.003 0.000 0.296 8 G HA3 0.532 4.494 3.960 0.003 0.000 0.296 8 G C -1.953 172.981 174.900 0.057 0.000 1.485 8 G CA -0.919 44.319 45.100 0.231 0.000 0.869 8 G HN 0.647 nan 8.290 nan 0.000 0.540 9 L N -0.791 120.441 121.223 0.015 0.000 2.415 9 L HA 1.081 5.422 4.340 0.003 0.000 0.256 9 L C 0.007 176.847 176.870 -0.050 0.000 1.010 9 L CA -0.918 53.863 54.840 -0.098 0.000 0.826 9 L CB 1.965 43.862 42.059 -0.270 0.000 1.405 9 L HN 1.303 nan 8.230 nan 0.000 0.410 10 G N 0.699 109.457 108.800 -0.069 0.000 2.742 10 G HA2 0.729 4.691 3.960 0.003 0.000 0.296 10 G HA3 0.729 4.691 3.960 0.003 0.000 0.296 10 G C -2.152 172.715 174.900 -0.054 0.000 1.436 10 G CA -0.577 44.493 45.100 -0.050 0.000 0.928 10 G HN 0.977 nan 8.290 nan 0.000 0.520 11 I N 0.994 121.545 120.570 -0.031 0.000 2.722 11 I HA 0.579 4.751 4.170 0.003 0.000 0.292 11 I C -1.449 174.657 176.117 -0.019 0.000 1.267 11 I CA -0.907 60.373 61.300 -0.033 0.000 1.036 11 I CB 2.284 40.266 38.000 -0.030 0.000 1.281 11 I HN 0.337 nan 8.210 nan 0.000 0.423 12 V N 6.289 126.179 119.914 -0.040 0.000 2.349 12 V HA 0.558 4.679 4.120 0.003 0.000 0.284 12 V C -0.294 175.706 176.094 -0.157 0.000 1.014 12 V CA -0.232 62.019 62.300 -0.082 0.000 0.826 12 V CB 1.357 33.139 31.823 -0.067 0.000 1.009 12 V HN 0.726 nan 8.190 nan 0.000 0.431 13 S N 2.479 118.112 115.700 -0.111 0.000 2.632 13 S HA 0.448 4.919 4.470 0.003 0.000 0.289 13 S C 1.304 175.846 174.600 -0.096 0.000 1.115 13 S CA 0.163 58.318 58.200 -0.075 0.000 0.889 13 S CB 2.183 65.419 63.200 0.059 0.000 1.116 13 S HN 0.919 nan 8.310 nan 0.000 0.486 14 S N 1.885 117.537 115.700 -0.080 0.000 2.419 14 S HA -0.107 4.364 4.470 0.003 0.000 0.233 14 S C 1.443 176.016 174.600 -0.045 0.000 1.016 14 S CA 1.402 59.557 58.200 -0.075 0.000 0.974 14 S CB -0.931 62.237 63.200 -0.053 0.000 0.786 14 S HN 0.842 nan 8.310 nan 0.000 0.492 15 I N -2.174 118.376 120.570 -0.035 0.000 3.904 15 I HA 0.662 4.834 4.170 0.003 0.000 0.333 15 I C 0.597 176.694 176.117 -0.033 0.000 1.361 15 I CA -0.295 60.978 61.300 -0.046 0.000 1.116 15 I CB 0.109 38.052 38.000 -0.094 0.000 1.028 15 I HN 0.315 nan 8.210 nan 0.000 0.398 16 G N 0.982 109.768 108.800 -0.023 0.000 2.386 16 G HA2 0.033 3.995 3.960 0.003 0.000 0.302 16 G HA3 0.033 3.995 3.960 0.003 0.000 0.302 16 G C -0.815 174.076 174.900 -0.015 0.000 1.629 16 G CA -0.663 44.428 45.100 -0.015 0.000 0.917 16 G HN -0.004 nan 8.290 nan 0.000 0.676 17 N N 0.617 119.309 118.700 -0.013 0.000 2.280 17 N HA 0.096 4.837 4.740 0.003 0.000 0.192 17 N C 0.528 176.041 175.510 0.004 0.000 1.109 17 N CA 0.588 53.632 53.050 -0.010 0.000 0.855 17 N CB 0.099 38.584 38.487 -0.004 0.000 0.974 17 N HN 0.833 nan 8.380 nan 0.000 0.482 18 N N -1.233 117.472 118.700 0.008 0.000 3.179 18 N HA -0.024 4.718 4.740 0.003 0.000 0.250 18 N C 0.282 175.805 175.510 0.021 0.000 1.507 18 N CA -0.469 52.590 53.050 0.015 0.000 0.883 18 N CB 0.887 39.383 38.487 0.016 0.000 1.435 18 N HN -0.174 nan 8.380 nan 0.000 0.532 19 Q N -0.333 119.484 119.800 0.029 0.000 2.167 19 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 19 Q C 1.171 177.184 176.000 0.022 0.000 0.970 19 Q CA 1.572 57.400 55.803 0.043 0.000 0.855 19 Q CB -0.138 28.639 28.738 0.065 0.000 0.911 19 Q HN 0.505 nan 8.270 nan 0.000 0.438 20 Q N 1.208 121.012 119.800 0.008 0.000 2.050 20 Q HA -0.119 4.222 4.340 0.003 0.000 0.202 20 Q C 1.754 177.732 176.000 -0.037 0.000 0.980 20 Q CA 2.009 57.798 55.803 -0.022 0.000 0.840 20 Q CB 0.021 28.751 28.738 -0.013 0.000 0.898 20 Q HN 0.591 nan 8.270 nan 0.000 0.424 21 E N -0.844 119.344 120.200 -0.020 0.000 2.077 21 E HA -0.138 4.213 4.350 0.003 0.000 0.193 21 E C 1.970 178.553 176.600 -0.029 0.000 0.989 21 E CA 1.246 57.631 56.400 -0.026 0.000 0.800 21 E CB 0.002 29.692 29.700 -0.015 0.000 0.746 21 E HN 0.109 nan 8.360 nan 0.000 0.452 22 V N 1.886 121.798 119.914 -0.004 0.000 2.295 22 V HA -0.266 3.856 4.120 0.003 0.000 0.246 22 V C 2.349 178.434 176.094 -0.014 0.000 1.049 22 V CA 1.399 63.705 62.300 0.010 0.000 1.024 22 V CB -0.434 31.450 31.823 0.102 0.000 0.648 22 V HN 0.341 nan 8.190 nan 0.000 0.447 23 L N -0.036 121.174 121.223 -0.022 0.000 1.990 23 L HA -0.263 4.079 4.340 0.003 0.000 0.213 23 L C 2.616 179.391 176.870 -0.158 0.000 1.072 23 L CA 2.299 57.091 54.840 -0.080 0.000 0.755 23 L CB -0.645 41.299 42.059 -0.192 0.000 0.889 23 L HN 0.396 nan 8.230 nan 0.000 0.432 24 A N -1.214 121.520 122.820 -0.142 0.000 1.908 24 A HA -0.216 4.105 4.320 0.003 0.000 0.218 24 A C 2.371 179.882 177.584 -0.123 0.000 1.181 24 A CA 2.103 54.053 52.037 -0.145 0.000 0.627 24 A CB -0.690 18.247 19.000 -0.104 0.000 0.818 24 A HN 0.528 nan 8.150 nan 0.000 0.445 25 S N -0.221 115.424 115.700 -0.093 0.000 2.368 25 S HA -0.096 4.376 4.470 0.003 0.000 0.225 25 S C 1.827 176.374 174.600 -0.089 0.000 1.030 25 S CA 1.506 59.655 58.200 -0.085 0.000 0.999 25 S CB -0.458 62.692 63.200 -0.083 0.000 0.844 25 S HN 0.513 nan 8.310 nan 0.000 0.459 26 L N 0.913 122.090 121.223 -0.078 0.000 2.046 26 L HA -0.080 4.262 4.340 0.003 0.000 0.208 26 L C 2.715 179.606 176.870 0.035 0.000 1.077 26 L CA 1.200 56.040 54.840 0.001 0.000 0.747 26 L CB -0.435 41.716 42.059 0.153 0.000 0.896 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 R N -0.403 120.001 120.500 -0.161 0.000 2.092 27 R HA -0.107 4.235 4.340 0.003 0.000 0.231 27 R C 1.940 178.155 176.300 -0.142 0.000 1.119 27 R CA 0.777 56.699 56.100 -0.296 0.000 0.970 27 R CB -0.141 29.848 30.300 -0.520 0.000 0.864 27 R HN 0.269 nan 8.270 nan 0.000 0.440 28 E N -0.233 119.900 120.200 -0.111 0.000 2.481 28 E HA -0.003 4.348 4.350 0.003 0.000 0.195 28 E C 0.817 177.389 176.600 -0.047 0.000 1.047 28 E CA 0.469 56.824 56.400 -0.075 0.000 0.867 28 E CB 0.294 29.952 29.700 -0.070 0.000 0.858 28 E HN 0.511 nan 8.360 nan 0.000 0.513 29 G N 2.372 111.148 108.800 -0.039 0.000 2.198 29 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 29 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 29 G C 0.332 175.211 174.900 -0.036 0.000 1.025 29 G CA 0.670 45.753 45.100 -0.029 0.000 0.769 29 G HN 0.256 nan 8.290 nan 0.000 0.507 30 R N 0.559 121.031 120.500 -0.047 0.000 2.316 30 R HA 0.435 4.777 4.340 0.003 0.000 0.314 30 R C 0.898 177.174 176.300 -0.040 0.000 1.069 30 R CA 0.358 56.434 56.100 -0.040 0.000 0.959 30 R CB 0.362 30.636 30.300 -0.043 0.000 0.987 30 R HN 0.245 nan 8.270 nan 0.000 0.446 31 S N 2.239 117.926 115.700 -0.023 0.000 2.549 31 S HA 0.156 4.627 4.470 0.003 0.000 0.283 31 S C 1.003 175.601 174.600 -0.003 0.000 1.320 31 S CA -0.069 58.123 58.200 -0.013 0.000 1.058 31 S CB 1.057 64.260 63.200 0.004 0.000 0.882 31 S HN 0.794 nan 8.310 nan 0.000 0.498 32 G N 4.172 112.971 108.800 -0.001 0.000 3.233 32 G HA2 0.239 4.200 3.960 0.003 0.000 0.234 32 G HA3 0.239 4.200 3.960 0.003 0.000 0.234 32 G C 0.112 175.042 174.900 0.050 0.000 1.137 32 G CA -0.247 44.859 45.100 0.010 0.000 0.763 32 G HN 0.612 nan 8.290 nan 0.000 0.549 33 I N 2.511 123.124 120.570 0.073 0.000 2.365 33 I HA 0.397 4.568 4.170 0.003 0.000 0.291 33 I C 0.517 176.732 176.117 0.163 0.000 1.004 33 I CA -0.378 61.001 61.300 0.131 0.000 1.311 33 I CB 0.638 38.705 38.000 0.112 0.000 1.401 33 I HN 0.057 nan 8.210 nan 0.000 0.491 34 T N 2.497 117.202 114.554 0.252 0.000 2.887 34 T HA 0.540 4.892 4.350 0.003 0.000 0.292 34 T C -0.505 174.343 174.700 0.248 0.000 1.087 34 T CA -0.752 61.503 62.100 0.259 0.000 1.009 34 T CB 1.837 70.874 68.868 0.282 0.000 1.203 34 T HN 0.255 nan 8.240 nan 0.000 0.518 35 F N 1.556 121.547 119.950 0.069 0.000 2.484 35 F HA 0.526 5.055 4.527 0.003 0.000 0.360 35 F C 0.474 176.166 175.800 -0.180 0.000 1.101 35 F CA -0.056 57.927 58.000 -0.029 0.000 1.251 35 F CB 0.802 39.797 39.000 -0.008 0.000 1.132 35 F HN 0.663 nan 8.300 nan 0.000 0.570 36 S N 4.966 119.834 115.700 -1.388 0.000 2.594 36 S HA 0.174 4.646 4.470 0.003 0.000 0.322 36 S C 0.550 174.215 174.600 -1.558 0.000 1.085 36 S CA -0.702 56.540 58.200 -1.597 0.000 1.116 36 S CB 1.276 63.087 63.200 -2.315 0.000 0.979 36 S HN 0.913 nan 8.310 nan 0.000 0.465 37 Q N 3.331 122.494 119.800 -1.062 0.000 2.124 37 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 37 Q C 1.779 177.525 176.000 -0.423 0.000 0.977 37 Q CA 2.232 57.711 55.803 -0.540 0.000 0.850 37 Q CB -0.150 28.517 28.738 -0.118 0.000 0.901 37 Q HN 0.909 nan 8.270 nan 0.000 0.429 38 E N -0.479 119.470 120.200 -0.418 0.000 2.038 38 E HA -0.210 4.142 4.350 0.003 0.000 0.195 38 E C 1.844 178.278 176.600 -0.276 0.000 1.000 38 E CA 1.420 57.676 56.400 -0.240 0.000 0.803 38 E CB -0.216 29.467 29.700 -0.030 0.000 0.750 38 E HN 0.449 nan 8.360 nan 0.000 0.448 39 L N 0.642 121.599 121.223 -0.444 0.000 2.046 39 L HA -0.194 4.147 4.340 0.003 0.000 0.208 39 L C 2.886 179.596 176.870 -0.266 0.000 1.077 39 L CA 1.529 56.214 54.840 -0.258 0.000 0.747 39 L CB -0.539 41.351 42.059 -0.282 0.000 0.896 39 L HN 0.176 nan 8.230 nan 0.000 0.432 40 K N 0.320 120.436 120.400 -0.473 0.000 2.026 40 K HA -0.216 4.106 4.320 0.003 0.000 0.208 40 K C 1.672 178.060 176.600 -0.353 0.000 1.048 40 K CA 1.936 57.859 56.287 -0.607 0.000 0.929 40 K CB -0.022 32.057 32.500 -0.701 0.000 0.713 40 K HN 0.194 nan 8.250 nan 0.000 0.439 41 D N 0.234 120.457 120.400 -0.295 0.000 2.182 41 D HA -0.140 4.502 4.640 0.003 0.000 0.201 41 D C 1.901 178.025 176.300 -0.294 0.000 0.986 41 D CA 1.555 55.409 54.000 -0.243 0.000 0.847 41 D CB -0.194 40.478 40.800 -0.212 0.000 0.942 41 D HN 0.367 nan 8.370 nan 0.000 0.467 42 S N -0.986 114.501 115.700 -0.355 0.000 2.481 42 S HA 0.119 4.591 4.470 0.003 0.000 0.231 42 S C 1.768 176.204 174.600 -0.273 0.000 0.996 42 S CA 1.016 58.927 58.200 -0.482 0.000 0.942 42 S CB 0.154 63.032 63.200 -0.537 0.000 0.768 42 S HN 0.340 nan 8.310 nan 0.000 0.520 43 G N 0.475 109.175 108.800 -0.167 0.000 2.163 43 G HA2 -0.218 3.744 3.960 0.003 0.000 0.213 43 G HA3 -0.218 3.744 3.960 0.003 0.000 0.213 43 G C 0.009 174.913 174.900 0.006 0.000 0.991 43 G CA 0.064 45.118 45.100 -0.077 0.000 0.653 43 G HN 0.486 nan 8.290 nan 0.000 0.518 44 M N -0.363 119.257 119.600 0.034 0.000 2.232 44 M HA 0.370 4.852 4.480 0.003 0.000 0.321 44 M C 1.867 178.289 176.300 0.203 0.000 1.101 44 M CA 0.197 55.563 55.300 0.110 0.000 1.181 44 M CB 0.480 33.155 32.600 0.125 0.000 1.432 44 M HN 0.188 nan 8.290 nan 0.000 0.457 45 R N -0.302 120.258 120.500 0.100 0.000 2.189 45 R HA 0.100 4.442 4.340 0.003 0.000 0.203 45 R C 0.425 176.592 176.300 -0.221 0.000 1.012 45 R CA 0.184 56.268 56.100 -0.027 0.000 1.015 45 R CB 0.237 30.516 30.300 -0.035 0.000 0.938 45 R HN 0.542 nan 8.270 nan 0.000 0.472 46 S N 0.500 116.169 115.700 -0.052 0.000 2.439 46 S HA 0.120 4.591 4.470 0.003 0.000 0.282 46 S C -0.054 174.592 174.600 0.077 0.000 1.170 46 S CA -0.547 57.620 58.200 -0.055 0.000 1.054 46 S CB 0.272 63.468 63.200 -0.008 0.000 0.956 46 S HN 0.343 nan 8.310 nan 0.000 0.490 47 H N 2.831 121.878 119.070 -0.037 0.000 2.512 47 H HA 0.323 4.881 4.556 0.003 0.000 0.276 47 H C -0.043 175.142 175.328 -0.240 0.000 1.126 47 H CA -0.585 55.370 56.048 -0.156 0.000 1.060 47 H CB 0.533 30.302 29.762 0.012 0.000 1.646 47 H HN 0.449 nan 8.280 nan 0.000 0.571 48 V N -1.508 118.399 119.914 -0.012 0.000 2.823 48 V HA 0.597 4.719 4.120 0.003 0.000 0.312 48 V C -1.316 174.866 176.094 0.147 0.000 1.072 48 V CA -0.958 61.362 62.300 0.033 0.000 0.937 48 V CB 2.001 33.900 31.823 0.128 0.000 1.013 48 V HN 0.384 nan 8.190 nan 0.000 0.430 49 W N 1.675 122.998 121.300 0.039 0.000 3.213 49 W HA 0.815 5.477 4.660 0.003 0.000 0.318 49 W C -0.207 176.336 176.519 0.039 0.000 1.248 49 W CA -1.755 55.613 57.345 0.039 0.000 1.187 49 W CB 0.996 30.474 29.460 0.029 0.000 1.403 49 W HN 1.013 nan 8.180 nan 0.000 0.556 50 G N 3.894 112.817 108.800 0.204 0.000 2.977 50 G HA2 0.260 4.221 3.960 0.003 0.000 0.306 50 G HA3 0.260 4.221 3.960 0.003 0.000 0.306 50 G C -0.149 174.644 174.900 -0.179 0.000 0.885 50 G CA -0.600 44.520 45.100 0.034 0.000 1.649 50 G HN 0.566 nan 8.290 nan 0.000 0.514 51 N N 0.892 119.402 118.700 -0.317 0.000 2.530 51 N HA 0.143 4.884 4.740 0.003 0.000 0.277 51 N C -0.241 175.097 175.510 -0.286 0.000 1.168 51 N CA -0.550 52.185 53.050 -0.526 0.000 0.979 51 N CB 1.873 39.953 38.487 -0.679 0.000 1.141 51 N HN -0.050 nan 8.380 nan 0.000 0.459 52 V N 1.617 121.342 119.914 -0.314 0.000 2.455 52 V HA 0.065 4.187 4.120 0.003 0.000 0.273 52 V C 0.667 176.682 176.094 -0.131 0.000 1.045 52 V CA -0.295 61.851 62.300 -0.257 0.000 0.976 52 V CB 0.031 31.588 31.823 -0.444 0.000 0.993 52 V HN 0.617 nan 8.190 nan 0.000 0.475 53 K N 5.573 125.925 120.400 -0.080 0.000 2.535 53 K HA 0.501 4.823 4.320 0.003 0.000 0.242 53 K C -0.847 175.748 176.600 -0.008 0.000 1.210 53 K CA -0.182 56.091 56.287 -0.024 0.000 1.178 53 K CB 0.337 32.833 32.500 -0.006 0.000 1.778 53 K HN 0.428 nan 8.250 nan 0.000 0.372 54 L N 0.566 121.792 121.223 0.005 0.000 2.464 54 L HA 0.337 4.678 4.340 0.003 0.000 0.266 54 L C -1.594 175.305 176.870 0.049 0.000 0.965 54 L CA -0.622 54.234 54.840 0.027 0.000 0.833 54 L CB 1.936 44.013 42.059 0.031 0.000 1.296 54 L HN 0.121 nan 8.230 nan 0.000 0.405 55 D N 1.986 122.412 120.400 0.042 0.000 2.374 55 D HA 0.190 4.832 4.640 0.003 0.000 0.240 55 D C 1.036 177.362 176.300 0.043 0.000 1.229 55 D CA 0.514 54.538 54.000 0.041 0.000 0.895 55 D CB 1.103 41.922 40.800 0.030 0.000 1.046 55 D HN 0.686 nan 8.370 nan 0.000 0.498 56 T N -0.122 114.463 114.554 0.051 0.000 3.148 56 T HA 0.010 4.361 4.350 0.003 0.000 0.253 56 T C 0.793 175.498 174.700 0.008 0.000 1.134 56 T CA -0.271 61.856 62.100 0.046 0.000 1.051 56 T CB -0.422 68.482 68.868 0.061 0.000 0.959 56 T HN 0.246 nan 8.240 nan 0.000 0.525 57 T N 2.473 117.029 114.554 0.003 0.000 2.871 57 T HA 0.407 4.759 4.350 0.003 0.000 0.296 57 T C 1.532 176.223 174.700 -0.015 0.000 0.998 57 T CA 0.717 62.809 62.100 -0.014 0.000 1.162 57 T CB 0.092 68.955 68.868 -0.008 0.000 0.947 57 T HN 0.725 nan 8.240 nan 0.000 0.536 58 G N 2.405 111.185 108.800 -0.034 0.000 2.184 58 G HA2 -0.242 3.719 3.960 0.003 0.000 0.264 58 G HA3 -0.242 3.719 3.960 0.003 0.000 0.264 58 G C 0.734 175.621 174.900 -0.022 0.000 0.975 58 G CA 0.015 45.096 45.100 -0.032 0.000 0.642 58 G HN 0.620 nan 8.290 nan 0.000 0.536 59 L N -0.032 121.182 121.223 -0.015 0.000 2.492 59 L HA 0.480 4.821 4.340 0.003 0.000 0.223 59 L C 1.273 178.146 176.870 0.006 0.000 1.132 59 L CA 0.924 55.774 54.840 0.017 0.000 0.850 59 L CB 0.082 42.170 42.059 0.048 0.000 0.966 59 L HN 0.453 nan 8.230 nan 0.000 0.454 60 I N -1.355 119.166 120.570 -0.082 0.000 2.582 60 I HA 0.210 4.382 4.170 0.003 0.000 0.292 60 I C -0.605 175.400 176.117 -0.186 0.000 1.066 60 I CA -1.156 60.026 61.300 -0.197 0.000 1.053 60 I CB 1.846 39.585 38.000 -0.435 0.000 1.241 60 I HN -0.232 nan 8.210 nan 0.000 0.421 61 D N 4.232 124.527 120.400 -0.175 0.000 2.525 61 D HA -0.034 4.607 4.640 0.003 0.000 0.235 61 D C 1.219 177.414 176.300 -0.175 0.000 1.137 61 D CA 0.281 54.198 54.000 -0.139 0.000 0.868 61 D CB 0.987 41.724 40.800 -0.105 0.000 1.180 61 D HN 0.508 nan 8.370 nan 0.000 0.465 62 R N 2.723 123.134 120.500 -0.148 0.000 2.103 62 R HA -0.194 4.147 4.340 0.003 0.000 0.242 62 R C 1.234 177.403 176.300 -0.219 0.000 1.142 62 R CA 1.243 57.235 56.100 -0.180 0.000 0.960 62 R CB 0.168 30.383 30.300 -0.141 0.000 0.858 62 R HN 0.257 nan 8.270 nan 0.000 0.439 63 K N 0.354 120.663 120.400 -0.152 0.000 2.288 63 K HA -0.062 4.260 4.320 0.003 0.000 0.201 63 K C 1.973 178.545 176.600 -0.046 0.000 1.048 63 K CA 1.232 57.453 56.287 -0.110 0.000 0.956 63 K CB 0.156 32.640 32.500 -0.026 0.000 0.746 63 K HN 0.341 nan 8.250 nan 0.000 0.461 64 V N -1.863 117.992 119.914 -0.099 0.000 2.922 64 V HA 0.051 4.173 4.120 0.003 0.000 0.242 64 V C 1.886 177.889 176.094 -0.152 0.000 1.094 64 V CA 0.520 62.787 62.300 -0.054 0.000 1.106 64 V CB 0.145 31.867 31.823 -0.168 0.000 0.799 64 V HN -0.038 nan 8.190 nan 0.000 0.474 65 V N 2.834 122.572 119.914 -0.292 0.000 2.809 65 V HA -0.134 3.988 4.120 0.003 0.000 0.256 65 V C 2.952 178.821 176.094 -0.374 0.000 1.080 65 V CA 2.211 64.316 62.300 -0.324 0.000 1.102 65 V CB -0.717 30.918 31.823 -0.312 0.000 0.705 65 V HN 0.833 nan 8.190 nan 0.000 0.475 66 R N -1.046 119.137 120.500 -0.528 0.000 2.241 66 R HA -0.139 4.203 4.340 0.003 0.000 0.224 66 R C 1.701 177.421 176.300 -0.967 0.000 1.101 66 R CA 1.996 57.567 56.100 -0.881 0.000 0.995 66 R CB -0.654 28.890 30.300 -1.260 0.000 0.870 66 R HN 0.491 nan 8.270 nan 0.000 0.463 67 F N 0.772 120.479 119.950 -0.406 0.000 2.776 67 F HA 0.353 4.882 4.527 0.003 0.000 0.300 67 F C 0.916 176.564 175.800 -0.252 0.000 1.116 67 F CA -0.007 57.850 58.000 -0.239 0.000 1.375 67 F CB 0.179 39.104 39.000 -0.124 0.000 1.109 67 F HN -0.113 nan 8.300 nan 0.000 0.585 68 M N 0.045 119.538 119.600 -0.178 0.000 2.363 68 M HA 0.304 4.786 4.480 0.003 0.000 0.343 68 M C 0.491 176.610 176.300 -0.301 0.000 1.165 68 M CA -0.609 54.579 55.300 -0.187 0.000 1.046 68 M CB 1.673 34.163 32.600 -0.184 0.000 1.648 68 M HN 0.012 nan 8.290 nan 0.000 0.452 69 S N 0.332 115.899 115.700 -0.223 0.000 2.713 69 S HA 0.288 4.759 4.470 0.003 0.000 0.277 69 S C 0.397 174.921 174.600 -0.127 0.000 1.168 69 S CA -0.692 57.428 58.200 -0.134 0.000 0.994 69 S CB 0.939 64.146 63.200 0.011 0.000 1.054 69 S HN 0.664 nan 8.310 nan 0.000 0.555 70 D N 1.060 121.388 120.400 -0.121 0.000 2.123 70 D HA -0.039 4.602 4.640 0.003 0.000 0.196 70 D C 2.225 178.205 176.300 -0.532 0.000 0.992 70 D CA 1.833 55.575 54.000 -0.430 0.000 0.833 70 D CB -0.953 39.602 40.800 -0.409 0.000 0.954 70 D HN 0.672 nan 8.370 nan 0.000 0.455 71 A N 0.485 123.197 122.820 -0.179 0.000 1.892 71 A HA -0.224 4.098 4.320 0.003 0.000 0.218 71 A C 2.441 180.025 177.584 0.000 0.000 1.188 71 A CA 2.288 54.316 52.037 -0.015 0.000 0.631 71 A CB -0.735 18.294 19.000 0.047 0.000 0.822 71 A HN 0.209 nan 8.150 nan 0.000 0.447 72 S N -0.311 115.373 115.700 -0.026 0.000 2.383 72 S HA -0.091 4.381 4.470 0.003 0.000 0.227 72 S C 1.805 176.427 174.600 0.037 0.000 1.026 72 S CA 1.380 59.593 58.200 0.022 0.000 0.981 72 S CB -0.507 62.692 63.200 -0.001 0.000 0.818 72 S HN 0.532 nan 8.310 nan 0.000 0.472 73 I N 0.463 120.976 120.570 -0.095 0.000 2.127 73 I HA -0.233 3.938 4.170 0.003 0.000 0.241 73 I C 2.127 178.305 176.117 0.102 0.000 1.075 73 I CA 1.415 62.666 61.300 -0.081 0.000 1.334 73 I CB -0.485 37.369 38.000 -0.242 0.000 1.040 73 I HN 0.251 nan 8.210 nan 0.000 0.405 74 Y N 0.838 121.180 120.300 0.069 0.000 2.181 74 Y HA -0.205 4.347 4.550 0.003 0.000 0.288 74 Y C 2.656 178.599 175.900 0.071 0.000 1.146 74 Y CA 0.772 58.905 58.100 0.056 0.000 1.164 74 Y CB -1.403 37.069 38.460 0.021 0.000 0.982 74 Y HN 0.139 nan 8.280 nan 0.000 0.515 75 A N -0.406 122.553 122.820 0.231 0.000 1.898 75 A HA -0.196 4.125 4.320 0.003 0.000 0.216 75 A C 2.205 179.884 177.584 0.159 0.000 1.181 75 A CA 1.355 53.481 52.037 0.148 0.000 0.620 75 A CB -1.357 17.713 19.000 0.117 0.000 0.819 75 A HN 0.417 nan 8.150 nan 0.000 0.442 76 F N 0.645 120.651 119.950 0.094 0.000 2.069 76 F HA -0.181 4.347 4.527 0.003 0.000 0.298 76 F C 1.967 177.859 175.800 0.153 0.000 1.113 76 F CA 1.937 60.036 58.000 0.166 0.000 1.214 76 F CB -0.261 38.808 39.000 0.114 0.000 0.978 76 F HN 0.146 nan 8.300 nan 0.000 0.474 77 L N -0.706 120.730 121.223 0.355 0.000 2.046 77 L HA -0.247 4.095 4.340 0.003 0.000 0.208 77 L C 2.535 179.441 176.870 0.061 0.000 1.077 77 L CA 1.475 56.449 54.840 0.224 0.000 0.747 77 L CB -0.976 41.223 42.059 0.232 0.000 0.896 77 L HN 0.086 nan 8.230 nan 0.000 0.432 78 S N -0.279 115.449 115.700 0.046 0.000 2.370 78 S HA -0.269 4.203 4.470 0.003 0.000 0.226 78 S C 1.922 176.450 174.600 -0.119 0.000 1.033 78 S CA 1.886 60.071 58.200 -0.025 0.000 1.011 78 S CB -0.294 62.898 63.200 -0.014 0.000 0.852 78 S HN 0.371 nan 8.310 nan 0.000 0.457 79 M N 1.430 120.900 119.600 -0.217 0.000 2.132 79 M HA -0.108 4.374 4.480 0.003 0.000 0.263 79 M C 2.036 178.012 176.300 -0.539 0.000 1.065 79 M CA 1.483 56.491 55.300 -0.486 0.000 1.122 79 M CB -0.188 31.941 32.600 -0.784 0.000 1.365 79 M HN 0.220 nan 8.290 nan 0.000 0.411 80 E N -0.078 119.904 120.200 -0.363 0.000 2.070 80 E HA -0.294 4.058 4.350 0.003 0.000 0.197 80 E C 2.045 178.572 176.600 -0.121 0.000 1.004 80 E CA 1.998 58.290 56.400 -0.180 0.000 0.805 80 E CB -0.192 29.477 29.700 -0.050 0.000 0.744 80 E HN 0.687 nan 8.360 nan 0.000 0.451 81 Q N -0.207 119.541 119.800 -0.086 0.000 2.084 81 Q HA -0.157 4.184 4.340 0.003 0.000 0.202 81 Q C 2.211 178.181 176.000 -0.049 0.000 0.978 81 Q CA 1.340 57.117 55.803 -0.042 0.000 0.844 81 Q CB -0.164 28.561 28.738 -0.022 0.000 0.898 81 Q HN 0.238 nan 8.270 nan 0.000 0.426 82 A N 0.836 123.600 122.820 -0.093 0.000 1.902 82 A HA -0.167 4.155 4.320 0.003 0.000 0.217 82 A C 2.038 179.602 177.584 -0.033 0.000 1.181 82 A CA 1.110 53.116 52.037 -0.050 0.000 0.623 82 A CB -0.598 18.370 19.000 -0.053 0.000 0.818 82 A HN 0.298 nan 8.150 nan 0.000 0.443 83 I N -0.311 120.171 120.570 -0.146 0.000 2.226 83 I HA -0.282 3.890 4.170 0.003 0.000 0.245 83 I C 2.939 179.035 176.117 -0.036 0.000 1.100 83 I CA 1.096 62.307 61.300 -0.149 0.000 1.374 83 I CB -0.242 37.528 38.000 -0.385 0.000 1.057 83 I HN 0.363 nan 8.210 nan 0.000 0.413 84 A N 0.130 122.936 122.820 -0.023 0.000 1.898 84 A HA -0.263 4.058 4.320 0.003 0.000 0.216 84 A C 2.010 179.613 177.584 0.032 0.000 1.181 84 A CA 2.071 54.118 52.037 0.017 0.000 0.620 84 A CB -0.664 18.346 19.000 0.017 0.000 0.819 84 A HN 0.408 nan 8.150 nan 0.000 0.442 85 D N 0.071 120.495 120.400 0.041 0.000 2.123 85 D HA -0.068 4.574 4.640 0.003 0.000 0.196 85 D C 1.920 178.279 176.300 0.098 0.000 0.992 85 D CA 1.648 55.696 54.000 0.080 0.000 0.833 85 D CB -0.197 40.676 40.800 0.122 0.000 0.954 85 D HN 0.332 nan 8.370 nan 0.000 0.455 86 A N -0.697 122.178 122.820 0.091 0.000 2.119 86 A HA 0.310 4.632 4.320 0.003 0.000 0.217 86 A C 1.845 179.471 177.584 0.070 0.000 1.153 86 A CA 1.305 53.397 52.037 0.091 0.000 0.692 86 A CB -0.668 18.373 19.000 0.068 0.000 0.799 86 A HN 0.534 nan 8.150 nan 0.000 0.458 87 G N -1.526 107.309 108.800 0.060 0.000 2.198 87 G HA2 -0.157 3.805 3.960 0.003 0.000 0.257 87 G HA3 -0.157 3.805 3.960 0.003 0.000 0.257 87 G C -0.281 174.667 174.900 0.081 0.000 1.042 87 G CA 0.201 45.336 45.100 0.058 0.000 0.791 87 G HN 0.332 nan 8.290 nan 0.000 0.502 88 L N 1.817 123.101 121.223 0.101 0.000 2.265 88 L HA 0.607 4.948 4.340 0.003 0.000 0.288 88 L C 1.155 178.185 176.870 0.266 0.000 1.058 88 L CA -0.426 54.518 54.840 0.175 0.000 0.809 88 L CB 1.075 43.227 42.059 0.155 0.000 1.179 88 L HN 0.554 nan 8.230 nan 0.000 0.429 89 S N 4.226 120.071 115.700 0.241 0.000 2.585 89 S HA 0.512 4.983 4.470 0.003 0.000 0.277 89 S C -1.865 172.833 174.600 0.165 0.000 1.241 89 S CA -1.160 57.157 58.200 0.194 0.000 1.041 89 S CB 1.299 64.556 63.200 0.095 0.000 0.987 89 S HN 0.456 nan 8.310 nan 0.000 0.512 90 P HA -0.186 nan 4.420 nan 0.000 0.216 90 P C 1.426 178.532 177.300 -0.324 0.000 1.150 90 P CA 1.350 64.218 63.100 -0.386 0.000 0.843 90 P CB -0.042 31.542 31.700 -0.193 0.000 0.787 91 E N -0.216 119.908 120.200 -0.127 0.000 2.204 91 E HA -0.141 4.210 4.350 0.003 0.000 0.195 91 E C 1.876 178.445 176.600 -0.053 0.000 0.990 91 E CA 1.529 57.878 56.400 -0.086 0.000 0.821 91 E CB -1.096 28.581 29.700 -0.038 0.000 0.750 91 E HN 0.219 nan 8.360 nan 0.000 0.477 92 A N 1.290 124.111 122.820 0.003 0.000 1.898 92 A HA -0.093 4.229 4.320 0.003 0.000 0.214 92 A C 2.022 179.679 177.584 0.122 0.000 1.183 92 A CA 1.264 53.352 52.037 0.085 0.000 0.622 92 A CB -0.649 18.441 19.000 0.150 0.000 0.824 92 A HN 0.462 nan 8.150 nan 0.000 0.444 93 Y N -0.989 119.354 120.300 0.071 0.000 2.507 93 Y HA 0.424 4.976 4.550 0.003 0.000 0.263 93 Y C 0.851 176.785 175.900 0.057 0.000 1.093 93 Y CA -0.449 57.705 58.100 0.091 0.000 1.285 93 Y CB -0.234 38.342 38.460 0.193 0.000 1.115 93 Y HN 0.222 nan 8.280 nan 0.000 0.533 94 Q N 1.627 121.144 119.800 -0.470 0.000 2.260 94 Q HA 0.174 4.516 4.340 0.003 0.000 0.242 94 Q C -0.332 175.487 176.000 -0.302 0.000 0.932 94 Q CA -0.499 55.079 55.803 -0.374 0.000 0.891 94 Q CB 0.537 28.998 28.738 -0.463 0.000 1.222 94 Q HN 0.356 nan 8.270 nan 0.000 0.453 95 N N 1.712 120.117 118.700 -0.492 0.000 2.716 95 N HA -0.205 4.536 4.740 0.003 0.000 0.250 95 N C -1.306 173.970 175.510 -0.391 0.000 1.033 95 N CA 0.838 53.357 53.050 -0.885 0.000 0.727 95 N CB -1.179 37.046 38.487 -0.436 0.000 0.950 95 N HN 0.510 nan 8.380 nan 0.000 0.541 96 N N -0.289 118.291 118.700 -0.200 0.000 2.491 96 N HA 0.370 5.111 4.740 0.003 0.000 0.274 96 N C -2.062 173.504 175.510 0.093 0.000 1.023 96 N CA -2.020 51.030 53.050 0.000 0.000 0.902 96 N CB 1.600 40.095 38.487 0.014 0.000 1.267 96 N HN -0.184 nan 8.380 nan 0.000 0.503 97 P HA 0.009 nan 4.420 nan 0.000 0.225 97 P C 0.637 177.970 177.300 0.056 0.000 1.148 97 P CA 0.836 64.004 63.100 0.113 0.000 0.779 97 P CB 0.380 32.131 31.700 0.086 0.000 0.780 98 R N -0.860 119.658 120.500 0.029 0.000 2.334 98 R HA 0.199 4.541 4.340 0.003 0.000 0.220 98 R C -0.061 176.204 176.300 -0.058 0.000 0.917 98 R CA 0.109 56.196 56.100 -0.021 0.000 1.073 98 R CB -0.016 30.261 30.300 -0.038 0.000 1.056 98 R HN 0.144 nan 8.270 nan 0.000 0.506 99 V N 0.346 120.256 119.914 -0.006 0.000 2.444 99 V HA 0.616 4.737 4.120 0.003 0.000 0.294 99 V C 0.389 176.509 176.094 0.044 0.000 1.022 99 V CA -0.779 61.518 62.300 -0.006 0.000 0.850 99 V CB 1.751 33.625 31.823 0.085 0.000 0.992 99 V HN 0.289 nan 8.190 nan 0.000 0.426 100 G N 3.678 112.473 108.800 -0.009 0.000 2.816 100 G HA2 0.801 4.762 3.960 0.003 0.000 0.288 100 G HA3 0.801 4.762 3.960 0.003 0.000 0.288 100 G C -1.681 173.239 174.900 0.033 0.000 1.334 100 G CA -0.649 44.449 45.100 -0.003 0.000 0.978 100 G HN 0.577 nan 8.290 nan 0.000 0.493 101 L N 0.429 121.630 121.223 -0.037 0.000 2.516 101 L HA 0.610 4.952 4.340 0.003 0.000 0.267 101 L C -1.569 175.204 176.870 -0.162 0.000 0.957 101 L CA -0.610 54.219 54.840 -0.019 0.000 0.860 101 L CB 1.523 43.603 42.059 0.036 0.000 1.265 101 L HN 0.498 nan 8.230 nan 0.000 0.403 102 I N 5.063 125.550 120.570 -0.139 0.000 2.476 102 I HA 0.656 4.828 4.170 0.003 0.000 0.281 102 I C -0.331 175.760 176.117 -0.043 0.000 1.040 102 I CA -0.264 60.940 61.300 -0.160 0.000 1.094 102 I CB 1.791 39.684 38.000 -0.178 0.000 1.219 102 I HN 0.690 nan 8.210 nan 0.000 0.450 103 A N 4.267 127.085 122.820 -0.003 0.000 2.547 103 A HA 0.948 5.270 4.320 0.003 0.000 0.297 103 A C -0.646 176.971 177.584 0.055 0.000 1.056 103 A CA -0.421 51.630 52.037 0.023 0.000 0.688 103 A CB 1.809 20.818 19.000 0.015 0.000 1.282 103 A HN 0.752 nan 8.150 nan 0.000 0.400 104 G N -0.150 108.687 108.800 0.062 0.000 2.866 104 G HA2 0.831 4.793 3.960 0.003 0.000 0.289 104 G HA3 0.831 4.793 3.960 0.003 0.000 0.289 104 G C -0.521 174.422 174.900 0.071 0.000 1.396 104 G CA 0.139 45.284 45.100 0.076 0.000 0.848 104 G HN 1.851 nan 8.290 nan 0.000 0.515 105 S N -1.897 113.850 115.700 0.077 0.000 2.599 105 S HA 0.657 5.128 4.470 0.003 0.000 0.287 105 S C 1.084 175.736 174.600 0.086 0.000 1.105 105 S CA 0.231 58.477 58.200 0.077 0.000 0.899 105 S CB 1.561 64.808 63.200 0.079 0.000 1.100 105 S HN 1.437 nan 8.310 nan 0.000 0.482 106 G N 0.218 109.070 108.800 0.088 0.000 2.403 106 G HA2 0.256 4.217 3.960 0.003 0.000 0.216 106 G HA3 0.256 4.217 3.960 0.003 0.000 0.216 106 G C 0.915 175.894 174.900 0.131 0.000 1.154 106 G CA 0.524 45.690 45.100 0.111 0.000 0.784 106 G HN 1.202 nan 8.290 nan 0.000 0.538 107 G N -1.282 107.594 108.800 0.127 0.000 3.274 107 G HA2 0.464 4.425 3.960 0.003 0.000 0.250 107 G HA3 0.464 4.425 3.960 0.003 0.000 0.250 107 G C 1.055 176.014 174.900 0.099 0.000 1.024 107 G CA 0.832 46.008 45.100 0.127 0.000 0.840 107 G HN 1.123 nan 8.290 nan 0.000 0.522 108 G N 0.415 109.269 108.800 0.090 0.000 2.574 108 G HA2 -0.201 3.760 3.960 0.003 0.000 0.301 108 G HA3 -0.201 3.760 3.960 0.003 0.000 0.301 108 G C 0.372 175.325 174.900 0.088 0.000 1.166 108 G CA 0.693 45.842 45.100 0.082 0.000 0.971 108 G HN 1.398 nan 8.290 nan 0.000 0.542 109 S N 1.531 117.291 115.700 0.099 0.000 2.383 109 S HA 0.643 5.114 4.470 0.003 0.000 0.196 109 S C -1.228 173.430 174.600 0.098 0.000 1.364 109 S CA 0.011 58.284 58.200 0.123 0.000 1.212 109 S CB 1.727 65.054 63.200 0.213 0.000 1.171 109 S HN 0.300 nan 8.310 nan 0.000 0.456 110 P HA -0.144 nan 4.420 nan 0.000 0.216 110 P C 1.514 178.767 177.300 -0.077 0.000 1.150 110 P CA 0.810 63.901 63.100 -0.015 0.000 0.843 110 P CB 0.124 31.799 31.700 -0.042 0.000 0.787 111 R N -0.951 119.479 120.500 -0.116 0.000 2.083 111 R HA -0.140 4.202 4.340 0.003 0.000 0.237 111 R C 1.952 178.119 176.300 -0.221 0.000 1.137 111 R CA 1.755 57.705 56.100 -0.249 0.000 0.951 111 R CB -0.970 29.131 30.300 -0.330 0.000 0.851 111 R HN 0.113 nan 8.270 nan 0.000 0.434 112 F N 0.250 120.215 119.950 0.025 0.000 2.367 112 F HA -0.009 4.520 4.527 0.003 0.000 0.298 112 F C 2.567 178.457 175.800 0.150 0.000 1.094 112 F CA 0.736 58.799 58.000 0.105 0.000 1.409 112 F CB -0.154 38.875 39.000 0.047 0.000 1.064 112 F HN 0.148 nan 8.300 nan 0.000 0.528 113 Q N 0.728 120.662 119.800 0.223 0.000 2.084 113 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 113 Q C 2.124 178.179 176.000 0.093 0.000 0.978 113 Q CA 1.862 57.749 55.803 0.140 0.000 0.844 113 Q CB -0.644 28.146 28.738 0.085 0.000 0.898 113 Q HN 0.264 nan 8.270 nan 0.000 0.426 114 V N 0.525 120.466 119.914 0.046 0.000 2.358 114 V HA -0.179 3.943 4.120 0.003 0.000 0.246 114 V C 2.017 178.139 176.094 0.047 0.000 1.047 114 V CA 1.699 64.006 62.300 0.012 0.000 1.035 114 V CB -0.826 30.953 31.823 -0.073 0.000 0.658 114 V HN 0.448 nan 8.190 nan 0.000 0.452 115 F N 2.226 122.147 119.950 -0.049 0.000 2.095 115 F HA -0.109 4.419 4.527 0.003 0.000 0.298 115 F C 2.163 177.991 175.800 0.046 0.000 1.104 115 F CA 1.876 59.865 58.000 -0.018 0.000 1.232 115 F CB -0.878 38.083 39.000 -0.064 0.000 0.987 115 F HN 0.134 nan 8.300 nan 0.000 0.475 116 G N -0.170 108.648 108.800 0.030 0.000 2.446 116 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 116 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 116 G C 1.822 176.647 174.900 -0.125 0.000 1.168 116 G CA 1.011 46.075 45.100 -0.059 0.000 0.771 116 G HN 0.660 nan 8.290 nan 0.000 0.551 117 A N 1.043 123.828 122.820 -0.060 0.000 1.877 117 A HA -0.055 4.266 4.320 0.003 0.000 0.216 117 A C 2.118 179.651 177.584 -0.086 0.000 1.186 117 A CA 2.159 54.166 52.037 -0.051 0.000 0.620 117 A CB -0.503 18.489 19.000 -0.013 0.000 0.822 117 A HN 0.280 nan 8.150 nan 0.000 0.443 118 D N 0.047 120.381 120.400 -0.109 0.000 2.123 118 D HA -0.060 4.582 4.640 0.003 0.000 0.196 118 D C 2.200 178.397 176.300 -0.173 0.000 0.992 118 D CA 1.576 55.511 54.000 -0.109 0.000 0.833 118 D CB -0.399 40.354 40.800 -0.079 0.000 0.954 118 D HN 0.430 nan 8.370 nan 0.000 0.455 119 A N 0.417 123.039 122.820 -0.330 0.000 1.898 119 A HA -0.129 4.193 4.320 0.003 0.000 0.216 119 A C 2.124 179.602 177.584 -0.178 0.000 1.181 119 A CA 1.468 53.304 52.037 -0.334 0.000 0.620 119 A CB -0.498 18.132 19.000 -0.616 0.000 0.819 119 A HN 0.139 nan 8.150 nan 0.000 0.442 120 M N -0.113 119.397 119.600 -0.150 0.000 2.149 120 M HA -0.094 4.387 4.480 0.003 0.000 0.261 120 M C 1.872 178.138 176.300 -0.058 0.000 1.064 120 M CA 1.554 56.805 55.300 -0.082 0.000 1.102 120 M CB -0.471 32.093 32.600 -0.060 0.000 1.369 120 M HN 0.363 nan 8.290 nan 0.000 0.408 121 R N -0.180 120.284 120.500 -0.059 0.000 2.276 121 R HA 0.182 4.524 4.340 0.003 0.000 0.203 121 R C 1.218 177.498 176.300 -0.034 0.000 1.017 121 R CA 0.511 56.589 56.100 -0.037 0.000 1.010 121 R CB -0.577 29.705 30.300 -0.030 0.000 0.900 121 R HN 0.478 nan 8.270 nan 0.000 0.469 122 G N 0.926 109.699 108.800 -0.046 0.000 2.621 122 G HA2 0.101 4.063 3.960 0.003 0.000 0.271 122 G HA3 0.101 4.063 3.960 0.003 0.000 0.271 122 G C -1.523 173.362 174.900 -0.025 0.000 1.236 122 G CA -1.055 44.025 45.100 -0.034 0.000 0.958 122 G HN -0.042 nan 8.290 nan 0.000 0.512 123 P HA -0.050 nan 4.420 nan 0.000 0.220 123 P C 1.433 178.727 177.300 -0.011 0.000 1.148 123 P CA 0.854 63.947 63.100 -0.011 0.000 0.803 123 P CB 0.255 31.952 31.700 -0.006 0.000 0.782 124 R N -0.865 119.627 120.500 -0.013 0.000 2.275 124 R HA 0.159 4.501 4.340 0.003 0.000 0.199 124 R C 1.739 178.029 176.300 -0.016 0.000 0.989 124 R CA 0.579 56.673 56.100 -0.010 0.000 1.016 124 R CB -0.561 29.737 30.300 -0.003 0.000 0.918 124 R HN 0.181 nan 8.270 nan 0.000 0.473 125 G N 1.826 110.610 108.800 -0.026 0.000 2.660 125 G HA2 -0.395 3.566 3.960 0.003 0.000 0.321 125 G HA3 -0.395 3.566 3.960 0.003 0.000 0.321 125 G C 0.694 175.576 174.900 -0.030 0.000 1.246 125 G CA 0.413 45.495 45.100 -0.030 0.000 1.000 125 G HN 0.157 nan 8.290 nan 0.000 0.550 126 L N 1.225 122.437 121.223 -0.019 0.000 2.081 126 L HA -0.063 4.279 4.340 0.003 0.000 0.212 126 L C 2.844 179.711 176.870 -0.006 0.000 1.080 126 L CA 2.942 57.774 54.840 -0.013 0.000 0.754 126 L CB -0.968 41.085 42.059 -0.010 0.000 0.893 126 L HN 0.679 nan 8.230 nan 0.000 0.433 127 K N -1.234 119.164 120.400 -0.003 0.000 2.097 127 K HA -0.092 4.230 4.320 0.003 0.000 0.206 127 K C 2.064 178.678 176.600 0.024 0.000 1.049 127 K CA 1.281 57.573 56.287 0.008 0.000 0.933 127 K CB -0.296 32.208 32.500 0.007 0.000 0.717 127 K HN 0.350 nan 8.250 nan 0.000 0.442 128 A N 0.642 123.467 122.820 0.008 0.000 1.968 128 A HA -0.058 4.264 4.320 0.003 0.000 0.217 128 A C 2.267 179.866 177.584 0.024 0.000 1.169 128 A CA 0.975 53.019 52.037 0.011 0.000 0.638 128 A CB -0.335 18.636 19.000 -0.048 0.000 0.812 128 A HN 0.055 nan 8.150 nan 0.000 0.446 129 V N -0.560 119.353 119.914 -0.002 0.000 2.323 129 V HA 0.216 4.338 4.120 0.003 0.000 0.244 129 V C 1.674 177.889 176.094 0.202 0.000 1.041 129 V CA 1.115 63.445 62.300 0.050 0.000 1.025 129 V CB -1.894 29.936 31.823 0.011 0.000 0.656 129 V HN 1.177 nan 8.190 nan 0.000 0.451 130 G N 0.656 109.518 108.800 0.104 0.000 2.829 130 G HA2 -0.145 3.817 3.960 0.003 0.000 0.628 130 G HA3 -0.145 3.817 3.960 0.003 0.000 0.628 130 G C -1.748 173.138 174.900 -0.024 0.000 1.412 130 G CA -0.078 45.056 45.100 0.058 0.000 0.864 130 G HN 0.340 nan 8.290 nan 0.000 0.544 131 P HA 0.266 nan 4.420 nan 0.000 0.262 131 P C 0.325 177.409 177.300 -0.359 0.000 1.304 131 P CA 0.664 63.570 63.100 -0.323 0.000 0.859 131 P CB 0.075 31.487 31.700 -0.480 0.000 1.310 132 Y N -1.525 118.781 120.300 0.009 0.000 2.467 132 Y HA 0.122 4.674 4.550 0.003 0.000 0.250 132 Y C 2.161 178.046 175.900 -0.025 0.000 1.155 132 Y CA -0.142 57.940 58.100 -0.032 0.000 1.249 132 Y CB -0.306 38.043 38.460 -0.185 0.000 1.146 132 Y HN -0.277 nan 8.280 nan 0.000 0.524 133 V N -1.187 118.813 119.914 0.145 0.000 2.548 133 V HA -0.212 3.910 4.120 0.003 0.000 0.249 133 V C 2.097 178.255 176.094 0.106 0.000 1.055 133 V CA 1.468 63.854 62.300 0.143 0.000 1.065 133 V CB -0.642 31.324 31.823 0.238 0.000 0.681 133 V HN 0.209 nan 8.190 nan 0.000 0.462 134 V N 1.180 121.154 119.914 0.100 0.000 2.287 134 V HA -0.287 3.834 4.120 0.003 0.000 0.248 134 V C 2.786 178.924 176.094 0.074 0.000 1.053 134 V CA 2.700 65.048 62.300 0.081 0.000 1.027 134 V CB -1.360 30.503 31.823 0.067 0.000 0.646 134 V HN 0.813 nan 8.190 nan 0.000 0.447 135 T N -2.072 112.541 114.554 0.098 0.000 2.995 135 T HA -0.125 4.226 4.350 0.003 0.000 0.269 135 T C 1.720 176.437 174.700 0.028 0.000 1.091 135 T CA 1.080 63.226 62.100 0.078 0.000 1.128 135 T CB -0.221 68.733 68.868 0.143 0.000 0.891 135 T HN 0.486 nan 8.240 nan 0.000 0.492 136 K N 1.279 121.663 120.400 -0.027 0.000 2.076 136 K HA 0.284 4.606 4.320 0.003 0.000 0.204 136 K C 2.716 179.322 176.600 0.009 0.000 1.051 136 K CA 1.085 57.293 56.287 -0.131 0.000 0.949 136 K CB -0.240 31.968 32.500 -0.486 0.000 0.726 136 K HN 0.417 nan 8.250 nan 0.000 0.443 137 A N 2.089 124.949 122.820 0.066 0.000 2.021 137 A HA 0.049 4.371 4.320 0.003 0.000 0.216 137 A C 1.329 178.961 177.584 0.080 0.000 1.163 137 A CA 0.027 52.130 52.037 0.109 0.000 0.676 137 A CB -0.449 18.631 19.000 0.135 0.000 0.818 137 A HN 0.352 nan 8.150 nan 0.000 0.453 138 M N -1.570 118.068 119.600 0.063 0.000 2.252 138 M HA 0.483 4.965 4.480 0.003 0.000 0.333 138 M C 0.915 177.249 176.300 0.056 0.000 1.111 138 M CA 0.439 55.773 55.300 0.055 0.000 1.140 138 M CB 0.592 33.220 32.600 0.046 0.000 1.538 138 M HN 0.051 nan 8.290 nan 0.000 0.448 139 A N 2.020 124.874 122.820 0.056 0.000 2.019 139 A HA -0.089 4.232 4.320 0.003 0.000 0.219 139 A C 2.036 179.659 177.584 0.065 0.000 1.164 139 A CA 1.787 53.861 52.037 0.061 0.000 0.644 139 A CB -0.920 18.115 19.000 0.058 0.000 0.805 139 A HN 1.013 nan 8.150 nan 0.000 0.449 140 S N -0.777 114.960 115.700 0.061 0.000 2.671 140 S HA 0.269 4.741 4.470 0.003 0.000 0.220 140 S C 1.655 176.290 174.600 0.058 0.000 0.951 140 S CA 0.580 58.821 58.200 0.068 0.000 0.932 140 S CB -0.401 62.841 63.200 0.069 0.000 0.777 140 S HN 0.571 nan 8.310 nan 0.000 0.508 141 G N 2.199 111.030 108.800 0.051 0.000 2.513 141 G HA2 -0.210 3.752 3.960 0.003 0.000 0.219 141 G HA3 -0.210 3.752 3.960 0.003 0.000 0.219 141 G C 1.308 176.235 174.900 0.045 0.000 1.160 141 G CA 1.262 46.386 45.100 0.040 0.000 0.767 141 G HN 0.489 nan 8.290 nan 0.000 0.571 142 V N 1.765 121.713 119.914 0.056 0.000 2.343 142 V HA -0.218 3.903 4.120 0.003 0.000 0.247 142 V C 3.278 179.416 176.094 0.073 0.000 1.051 142 V CA 2.499 64.839 62.300 0.067 0.000 1.036 142 V CB -0.571 31.292 31.823 0.068 0.000 0.654 142 V HN 0.642 nan 8.190 nan 0.000 0.451 143 S N 0.944 116.683 115.700 0.065 0.000 2.357 143 S HA -0.072 4.400 4.470 0.003 0.000 0.221 143 S C 2.151 176.787 174.600 0.060 0.000 1.031 143 S CA 1.139 59.374 58.200 0.059 0.000 0.982 143 S CB -0.576 62.657 63.200 0.055 0.000 0.853 143 S HN 0.547 nan 8.310 nan 0.000 0.458 144 A N 0.941 123.789 122.820 0.048 0.000 1.883 144 A HA -0.082 4.240 4.320 0.003 0.000 0.217 144 A C 2.405 179.996 177.584 0.012 0.000 1.186 144 A CA 1.605 53.654 52.037 0.020 0.000 0.624 144 A CB -1.519 17.481 19.000 0.000 0.000 0.822 144 A HN 0.703 nan 8.150 nan 0.000 0.444 145 C N -0.642 118.678 119.300 0.033 0.000 2.472 145 C HA 0.170 4.632 4.460 0.003 0.000 0.278 145 C C 2.292 177.360 174.990 0.130 0.000 1.447 145 C CA 0.565 59.609 59.018 0.042 0.000 1.773 145 C CB -1.290 26.474 27.740 0.040 0.000 1.793 145 C HN 0.570 nan 8.230 nan 0.000 0.544 146 L N -0.281 121.053 121.223 0.185 0.000 2.467 146 L HA 0.159 4.501 4.340 0.003 0.000 0.213 146 L C 2.785 179.839 176.870 0.308 0.000 1.053 146 L CA 1.004 56.047 54.840 0.340 0.000 0.847 146 L CB -1.155 41.083 42.059 0.297 0.000 1.075 146 L HN 0.169 nan 8.230 nan 0.000 0.479 147 A N 0.467 123.390 122.820 0.172 0.000 1.972 147 A HA -0.153 4.169 4.320 0.003 0.000 0.219 147 A C 2.313 179.982 177.584 0.141 0.000 1.169 147 A CA 2.272 54.399 52.037 0.149 0.000 0.635 147 A CB -0.707 18.348 19.000 0.091 0.000 0.810 147 A HN 0.347 nan 8.150 nan 0.000 0.446 148 T N 0.465 115.071 114.554 0.086 0.000 2.639 148 T HA -0.063 4.289 4.350 0.003 0.000 0.261 148 T C -0.070 174.655 174.700 0.042 0.000 1.053 148 T CA 1.645 63.769 62.100 0.040 0.000 1.158 148 T CB -1.069 67.773 68.868 -0.043 0.000 0.863 148 T HN 0.484 nan 8.240 nan 0.000 0.413 149 P HA -0.005 nan 4.420 nan 0.000 0.219 149 P C 0.885 178.121 177.300 -0.107 0.000 1.150 149 P CA 1.081 64.142 63.100 -0.064 0.000 0.814 149 P CB -0.253 31.392 31.700 -0.092 0.000 0.787 150 F N 0.547 120.551 119.950 0.091 0.000 2.802 150 F HA 0.144 4.673 4.527 0.003 0.000 0.300 150 F C 1.087 176.944 175.800 0.095 0.000 1.168 150 F CA 0.330 58.380 58.000 0.083 0.000 1.433 150 F CB -0.678 38.300 39.000 -0.036 0.000 1.115 150 F HN -0.124 nan 8.300 nan 0.000 0.582 151 K N 0.494 121.003 120.400 0.181 0.000 3.125 151 K HA -0.183 4.139 4.320 0.003 0.000 0.268 151 K C -0.540 176.115 176.600 0.093 0.000 1.078 151 K CA -0.012 56.328 56.287 0.088 0.000 0.775 151 K CB -1.935 30.549 32.500 -0.028 0.000 1.253 151 K HN 0.095 nan 8.250 nan 0.000 0.486 152 I N 1.141 121.829 120.570 0.196 0.000 2.496 152 I HA 0.008 4.180 4.170 0.003 0.000 0.285 152 I C 1.818 178.113 176.117 0.297 0.000 1.080 152 I CA 0.522 61.949 61.300 0.212 0.000 1.404 152 I CB 0.527 38.644 38.000 0.195 0.000 1.403 152 I HN 0.276 nan 8.210 nan 0.000 0.539 153 H N 3.269 122.383 119.070 0.074 0.000 2.885 153 H HA 0.159 4.717 4.556 0.003 0.000 0.260 153 H C 1.399 176.746 175.328 0.032 0.000 0.985 153 H CA 0.071 56.145 56.048 0.045 0.000 1.210 153 H CB 1.336 31.120 29.762 0.036 0.000 1.466 153 H HN 0.769 nan 8.280 nan 0.000 0.493 154 G N 1.120 110.007 108.800 0.145 0.000 2.735 154 G HA2 0.189 4.151 3.960 0.003 0.000 0.192 154 G HA3 0.189 4.151 3.960 0.003 0.000 0.192 154 G C 0.151 175.068 174.900 0.029 0.000 1.547 154 G CA 0.096 45.236 45.100 0.065 0.000 1.080 154 G HN 0.131 nan 8.290 nan 0.000 0.569 155 V N -0.771 119.130 119.914 -0.022 0.000 2.788 155 V HA 0.389 4.510 4.120 0.003 0.000 0.307 155 V C -0.200 175.796 176.094 -0.164 0.000 1.069 155 V CA -0.203 62.039 62.300 -0.096 0.000 1.173 155 V CB 1.035 32.736 31.823 -0.203 0.000 0.925 155 V HN 0.707 nan 8.190 nan 0.000 0.492 156 N N 3.670 122.270 118.700 -0.168 0.000 2.664 156 N HA 0.509 5.251 4.740 0.003 0.000 0.268 156 N C -1.209 174.293 175.510 -0.013 0.000 1.222 156 N CA -0.591 52.395 53.050 -0.107 0.000 0.805 156 N CB 1.081 39.577 38.487 0.014 0.000 1.399 156 N HN 0.971 nan 8.380 nan 0.000 0.547 157 Y N -1.052 119.269 120.300 0.035 0.000 2.779 157 Y HA 0.668 5.220 4.550 0.003 0.000 0.340 157 Y C -1.231 174.688 175.900 0.032 0.000 1.252 157 Y CA -1.221 56.896 58.100 0.029 0.000 1.072 157 Y CB 0.366 38.839 38.460 0.022 0.000 1.343 157 Y HN 0.074 nan 8.280 nan 0.000 0.450 158 S N 2.122 118.008 115.700 0.311 0.000 2.454 158 S HA 0.669 5.140 4.470 0.003 0.000 0.306 158 S C -0.789 173.949 174.600 0.229 0.000 1.100 158 S CA -0.701 57.623 58.200 0.208 0.000 1.087 158 S CB 0.771 64.049 63.200 0.130 0.000 1.019 158 S HN 0.463 nan 8.310 nan 0.000 0.480 159 I N 2.427 123.117 120.570 0.200 0.000 2.396 159 I HA 0.430 4.602 4.170 0.003 0.000 0.292 159 I C 0.497 176.686 176.117 0.120 0.000 0.999 159 I CA -0.136 61.254 61.300 0.150 0.000 1.310 159 I CB 1.329 39.428 38.000 0.164 0.000 1.404 159 I HN 0.477 nan 8.210 nan 0.000 0.496 160 S N 3.384 119.141 115.700 0.096 0.000 2.521 160 S HA 0.640 5.112 4.470 0.003 0.000 0.295 160 S C -0.238 174.424 174.600 0.104 0.000 1.098 160 S CA -0.414 57.846 58.200 0.100 0.000 0.999 160 S CB 1.085 64.338 63.200 0.087 0.000 1.034 160 S HN 0.712 nan 8.310 nan 0.000 0.483 161 S N 2.372 118.156 115.700 0.140 0.000 2.589 161 S HA 0.600 5.072 4.470 0.003 0.000 0.210 161 S C 0.515 175.212 174.600 0.161 0.000 0.803 161 S CA -0.003 58.295 58.200 0.163 0.000 1.061 161 S CB -0.210 63.142 63.200 0.254 0.000 1.637 161 S HN 1.769 nan 8.310 nan 0.000 0.462 162 A N 0.861 123.767 122.820 0.143 0.000 5.318 162 A HA -0.358 3.963 4.320 0.003 0.000 0.329 162 A C 1.751 179.377 177.584 0.070 0.000 1.789 162 A CA 1.494 53.609 52.037 0.130 0.000 0.711 162 A CB -2.236 16.869 19.000 0.174 0.000 1.398 162 A HN 1.521 nan 8.150 nan 0.000 0.392 163 C N 0.233 119.549 119.300 0.025 0.000 2.449 163 C HA 0.354 4.816 4.460 0.003 0.000 0.283 163 C C 2.691 177.698 174.990 0.028 0.000 1.453 163 C CA 1.140 60.196 59.018 0.063 0.000 1.779 163 C CB -1.866 25.971 27.740 0.161 0.000 1.779 163 C HN 1.357 nan 8.230 nan 0.000 0.546 164 A N 0.728 123.559 122.820 0.018 0.000 2.348 164 A HA 0.107 4.429 4.320 0.003 0.000 0.224 164 A C 2.105 179.703 177.584 0.024 0.000 1.227 164 A CA 1.096 53.106 52.037 -0.046 0.000 0.885 164 A CB -0.635 18.331 19.000 -0.057 0.000 0.933 164 A HN 0.555 nan 8.150 nan 0.000 0.506 165 T N 0.159 114.768 114.554 0.091 0.000 2.635 165 T HA -0.233 4.119 4.350 0.003 0.000 0.267 165 T C 2.057 176.811 174.700 0.089 0.000 1.040 165 T CA 2.828 65.007 62.100 0.131 0.000 1.156 165 T CB -0.706 68.226 68.868 0.107 0.000 0.863 165 T HN 0.705 nan 8.240 nan 0.000 0.430 166 S N 1.100 116.814 115.700 0.023 0.000 2.496 166 S HA 0.410 4.881 4.470 0.003 0.000 0.224 166 S C 2.425 176.994 174.600 -0.051 0.000 0.996 166 S CA 0.623 58.817 58.200 -0.009 0.000 0.927 166 S CB -0.619 62.564 63.200 -0.029 0.000 0.774 166 S HN 0.784 nan 8.310 nan 0.000 0.524 167 A N 1.990 124.758 122.820 -0.087 0.000 1.873 167 A HA -0.058 4.264 4.320 0.003 0.000 0.215 167 A C 1.933 179.447 177.584 -0.117 0.000 1.186 167 A CA 1.562 53.515 52.037 -0.140 0.000 0.616 167 A CB -1.165 17.709 19.000 -0.210 0.000 0.823 167 A HN 0.701 nan 8.150 nan 0.000 0.442 168 H N -1.674 117.418 119.070 0.036 0.000 2.423 168 H HA -0.121 4.436 4.556 0.003 0.000 0.297 168 H C 2.194 177.505 175.328 -0.028 0.000 1.075 168 H CA 1.180 57.271 56.048 0.071 0.000 1.342 168 H CB -0.185 29.651 29.762 0.124 0.000 1.395 168 H HN 0.541 nan 8.280 nan 0.000 0.530 169 C N 0.230 119.580 119.300 0.082 0.000 2.432 169 C HA -0.141 4.321 4.460 0.003 0.000 0.277 169 C C 2.685 177.628 174.990 -0.079 0.000 1.249 169 C CA 0.848 59.879 59.018 0.022 0.000 1.725 169 C CB -0.810 26.940 27.740 0.017 0.000 2.028 169 C HN 0.527 nan 8.230 nan 0.000 0.477 170 I N 1.069 121.560 120.570 -0.131 0.000 2.226 170 I HA -0.125 4.047 4.170 0.003 0.000 0.245 170 I C 2.709 178.627 176.117 -0.332 0.000 1.100 170 I CA 1.827 63.011 61.300 -0.194 0.000 1.374 170 I CB -0.910 36.985 38.000 -0.175 0.000 1.057 170 I HN 0.459 nan 8.210 nan 0.000 0.413 171 G N 0.403 108.846 108.800 -0.595 0.000 2.418 171 G HA2 -0.316 3.646 3.960 0.003 0.000 0.217 171 G HA3 -0.316 3.646 3.960 0.003 0.000 0.217 171 G C 1.396 175.865 174.900 -0.719 0.000 1.158 171 G CA 1.202 45.479 45.100 -1.371 0.000 0.771 171 G HN 0.359 nan 8.290 nan 0.000 0.545 172 N N 0.583 119.098 118.700 -0.309 0.000 2.104 172 N HA -0.042 4.700 4.740 0.003 0.000 0.190 172 N C 2.468 177.943 175.510 -0.059 0.000 1.024 172 N CA 1.524 54.548 53.050 -0.043 0.000 0.853 172 N CB -0.232 38.309 38.487 0.090 0.000 1.008 172 N HN 0.277 nan 8.380 nan 0.000 0.424 173 A N -0.013 122.739 122.820 -0.113 0.000 1.883 173 A HA -0.139 4.183 4.320 0.003 0.000 0.217 173 A C 2.359 179.874 177.584 -0.115 0.000 1.186 173 A CA 1.641 53.607 52.037 -0.119 0.000 0.624 173 A CB -1.038 17.878 19.000 -0.142 0.000 0.822 173 A HN 0.182 nan 8.150 nan 0.000 0.444 174 V N 0.172 119.999 119.914 -0.145 0.000 2.287 174 V HA -0.319 3.803 4.120 0.003 0.000 0.248 174 V C 2.405 178.472 176.094 -0.045 0.000 1.053 174 V CA 2.449 64.688 62.300 -0.102 0.000 1.027 174 V CB -0.954 30.798 31.823 -0.118 0.000 0.646 174 V HN 0.671 nan 8.190 nan 0.000 0.447 175 E N -0.580 119.606 120.200 -0.023 0.000 2.160 175 E HA -0.256 4.096 4.350 0.003 0.000 0.195 175 E C 2.361 178.971 176.600 0.016 0.000 0.991 175 E CA 1.124 57.544 56.400 0.032 0.000 0.810 175 E CB -0.154 29.594 29.700 0.080 0.000 0.742 175 E HN 0.566 nan 8.360 nan 0.000 0.466 176 Q N 0.122 119.919 119.800 -0.005 0.000 2.119 176 Q HA -0.137 4.205 4.340 0.003 0.000 0.201 176 Q C 2.241 178.225 176.000 -0.026 0.000 0.972 176 Q CA 0.999 56.796 55.803 -0.011 0.000 0.847 176 Q CB -0.167 28.552 28.738 -0.032 0.000 0.903 176 Q HN 0.306 nan 8.270 nan 0.000 0.433 177 I N 1.026 121.570 120.570 -0.043 0.000 2.202 177 I HA -0.255 3.916 4.170 0.003 0.000 0.242 177 I C 2.398 178.502 176.117 -0.021 0.000 1.091 177 I CA 1.279 62.551 61.300 -0.046 0.000 1.368 177 I CB -0.370 37.593 38.000 -0.062 0.000 1.058 177 I HN 0.189 nan 8.210 nan 0.000 0.410 178 Q N -0.144 119.652 119.800 -0.006 0.000 2.124 178 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 178 Q C 2.156 178.162 176.000 0.011 0.000 0.977 178 Q CA 1.262 57.071 55.803 0.009 0.000 0.850 178 Q CB -0.247 28.506 28.738 0.025 0.000 0.901 178 Q HN 0.478 nan 8.270 nan 0.000 0.429 179 L N -0.593 120.636 121.223 0.011 0.000 2.552 179 L HA 0.048 4.390 4.340 0.003 0.000 0.227 179 L C 1.191 178.065 176.870 0.007 0.000 1.146 179 L CA 0.447 55.295 54.840 0.013 0.000 0.858 179 L CB -0.273 41.798 42.059 0.020 0.000 0.969 179 L HN 0.426 nan 8.230 nan 0.000 0.451 180 G N 0.192 108.992 108.800 -0.000 0.000 2.153 180 G HA2 -0.326 3.635 3.960 0.003 0.000 0.252 180 G HA3 -0.326 3.635 3.960 0.003 0.000 0.252 180 G C 0.975 175.871 174.900 -0.007 0.000 0.994 180 G CA 0.635 45.733 45.100 -0.004 0.000 0.698 180 G HN 0.403 nan 8.290 nan 0.000 0.521 181 K N -1.022 119.372 120.400 -0.009 0.000 2.262 181 K HA 0.121 4.443 4.320 0.003 0.000 0.200 181 K C 0.888 177.474 176.600 -0.023 0.000 1.049 181 K CA 0.736 57.020 56.287 -0.006 0.000 0.979 181 K CB 0.115 32.618 32.500 0.006 0.000 0.773 181 K HN 0.412 nan 8.250 nan 0.000 0.474 182 Q N -0.197 119.575 119.800 -0.047 0.000 2.379 182 Q HA 0.135 4.477 4.340 0.003 0.000 0.278 182 Q C -0.622 175.300 176.000 -0.130 0.000 1.068 182 Q CA -0.331 55.421 55.803 -0.084 0.000 0.816 182 Q CB 2.042 30.724 28.738 -0.093 0.000 1.387 182 Q HN -0.044 nan 8.270 nan 0.000 0.413 183 D N 0.479 120.757 120.400 -0.203 0.000 2.277 183 D HA 0.231 4.873 4.640 0.003 0.000 0.209 183 D C 0.271 176.339 176.300 -0.387 0.000 0.970 183 D CA 0.911 54.702 54.000 -0.349 0.000 0.874 183 D CB 1.115 41.533 40.800 -0.636 0.000 0.982 183 D HN 0.378 nan 8.370 nan 0.000 0.504 184 I N 0.684 121.046 120.570 -0.347 0.000 2.569 184 I HA 0.241 4.413 4.170 0.003 0.000 0.290 184 I C -1.155 174.743 176.117 -0.364 0.000 1.088 184 I CA -0.748 60.317 61.300 -0.393 0.000 1.047 184 I CB 3.253 40.969 38.000 -0.474 0.000 1.237 184 I HN -0.410 nan 8.210 nan 0.000 0.421 185 V N 6.061 125.743 119.914 -0.388 0.000 2.525 185 V HA 0.382 4.503 4.120 0.003 0.000 0.299 185 V C -0.566 175.298 176.094 -0.383 0.000 1.034 185 V CA -0.634 61.479 62.300 -0.312 0.000 0.863 185 V CB 1.597 33.305 31.823 -0.191 0.000 0.999 185 V HN 0.383 nan 8.190 nan 0.000 0.423 186 F N 3.462 123.309 119.950 -0.173 0.000 2.506 186 F HA 0.590 5.119 4.527 0.003 0.000 0.371 186 F C 0.816 176.515 175.800 -0.168 0.000 1.078 186 F CA 0.130 58.011 58.000 -0.197 0.000 1.195 186 F CB 0.789 39.631 39.000 -0.263 0.000 1.099 186 F HN 0.569 nan 8.300 nan 0.000 0.548 187 A N 2.775 125.588 122.820 -0.011 0.000 2.371 187 A HA 0.926 5.248 4.320 0.003 0.000 0.311 187 A C 0.036 177.593 177.584 -0.046 0.000 1.068 187 A CA 0.118 52.125 52.037 -0.049 0.000 0.744 187 A CB 1.357 20.302 19.000 -0.093 0.000 1.239 187 A HN 1.000 nan 8.150 nan 0.000 0.435 188 G N -0.115 108.663 108.800 -0.037 0.000 2.498 188 G HA2 0.743 4.705 3.960 0.003 0.000 0.181 188 G HA3 0.743 4.705 3.960 0.003 0.000 0.181 188 G C -0.194 174.699 174.900 -0.012 0.000 1.169 188 G CA 0.381 45.458 45.100 -0.039 0.000 0.992 188 G HN 2.304 nan 8.290 nan 0.000 0.490 189 G N -2.108 106.691 108.800 -0.001 0.000 2.328 189 G HA2 0.767 4.729 3.960 0.003 0.000 0.295 189 G HA3 0.767 4.729 3.960 0.003 0.000 0.295 189 G C -0.605 174.323 174.900 0.047 0.000 1.413 189 G CA 0.567 45.682 45.100 0.026 0.000 0.817 189 G HN 1.979 nan 8.290 nan 0.000 0.546 190 G N -1.135 107.709 108.800 0.073 0.000 2.690 190 G HA2 0.700 4.661 3.960 0.003 0.000 0.291 190 G HA3 0.700 4.661 3.960 0.003 0.000 0.291 190 G C -1.831 173.139 174.900 0.116 0.000 1.403 190 G CA -0.396 44.776 45.100 0.120 0.000 0.864 190 G HN 0.669 nan 8.290 nan 0.000 0.480 191 E N -0.228 120.072 120.200 0.166 0.000 2.304 191 E HA 0.338 4.689 4.350 0.003 0.000 0.277 191 E C -0.213 176.507 176.600 0.200 0.000 0.898 191 E CA -0.696 55.784 56.400 0.133 0.000 0.764 191 E CB 1.569 31.312 29.700 0.072 0.000 1.216 191 E HN 0.697 nan 8.360 nan 0.000 0.419 192 E N 3.148 123.427 120.200 0.131 0.000 2.371 192 E HA 0.372 4.724 4.350 0.003 0.000 0.257 192 E C -0.796 175.863 176.600 0.098 0.000 1.134 192 E CA -0.784 55.688 56.400 0.119 0.000 0.919 192 E CB 1.078 30.804 29.700 0.044 0.000 1.025 192 E HN 0.256 nan 8.360 nan 0.000 0.438 193 L N 2.585 123.843 121.223 0.058 0.000 2.343 193 L HA 0.448 4.790 4.340 0.003 0.000 0.278 193 L C -1.306 175.589 176.870 0.041 0.000 0.996 193 L CA -0.372 54.463 54.840 -0.008 0.000 0.831 193 L CB 0.820 42.740 42.059 -0.232 0.000 1.232 193 L HN 0.920 nan 8.230 nan 0.000 0.413 194 C N 2.280 121.671 119.300 0.151 0.000 3.284 194 C HA 0.411 4.873 4.460 0.003 0.000 0.338 194 C C 1.071 176.171 174.990 0.184 0.000 1.237 194 C CA -1.013 58.093 59.018 0.146 0.000 1.276 194 C CB 0.568 28.265 27.740 -0.073 0.000 1.601 194 C HN 1.057 nan 8.230 nan 0.000 0.494 195 W N 1.125 122.541 121.300 0.192 0.000 2.374 195 W HA -0.005 4.656 4.660 0.003 0.000 0.288 195 W C 1.060 177.649 176.519 0.118 0.000 1.218 195 W CA 1.905 59.330 57.345 0.132 0.000 1.245 195 W CB -1.001 28.499 29.460 0.067 0.000 1.126 195 W HN 0.883 nan 8.180 nan 0.000 0.545 196 E N 0.860 120.550 120.200 -0.849 0.000 2.097 196 E HA -0.268 4.083 4.350 0.003 0.000 0.196 196 E C 2.342 178.818 176.600 -0.206 0.000 1.000 196 E CA 2.803 58.697 56.400 -0.843 0.000 0.804 196 E CB -0.671 28.520 29.700 -0.849 0.000 0.740 196 E HN 0.382 nan 8.360 nan 0.000 0.454 197 M N -0.543 119.023 119.600 -0.057 0.000 2.299 197 M HA 0.085 4.567 4.480 0.003 0.000 0.264 197 M C 2.109 178.581 176.300 0.286 0.000 1.095 197 M CA 1.319 56.692 55.300 0.122 0.000 1.165 197 M CB 0.087 32.790 32.600 0.172 0.000 1.349 197 M HN 0.142 nan 8.290 nan 0.000 0.446 198 A N 0.450 123.450 122.820 0.299 0.000 1.908 198 A HA -0.240 4.082 4.320 0.003 0.000 0.218 198 A C 2.370 180.157 177.584 0.338 0.000 1.181 198 A CA 1.858 54.116 52.037 0.369 0.000 0.627 198 A CB -1.838 17.347 19.000 0.309 0.000 0.818 198 A HN 0.885 nan 8.150 nan 0.000 0.445 199 C N -0.395 119.079 119.300 0.290 0.000 2.410 199 C HA -0.104 4.358 4.460 0.003 0.000 0.281 199 C C 2.168 177.257 174.990 0.165 0.000 1.318 199 C CA 1.131 60.293 59.018 0.239 0.000 1.776 199 C CB -1.620 26.301 27.740 0.302 0.000 1.942 199 C HN 0.662 nan 8.230 nan 0.000 0.508 200 E N 0.514 120.790 120.200 0.126 0.000 2.077 200 E HA -0.112 4.240 4.350 0.003 0.000 0.193 200 E C 1.800 178.357 176.600 -0.073 0.000 0.989 200 E CA 1.579 57.963 56.400 -0.027 0.000 0.800 200 E CB -0.342 29.260 29.700 -0.164 0.000 0.746 200 E HN 0.801 nan 8.360 nan 0.000 0.452 201 F N 1.091 121.110 119.950 0.114 0.000 2.206 201 F HA -0.115 4.413 4.527 0.003 0.000 0.298 201 F C 2.226 178.043 175.800 0.028 0.000 1.090 201 F CA 0.859 58.926 58.000 0.112 0.000 1.323 201 F CB -0.159 38.920 39.000 0.131 0.000 1.028 201 F HN -0.046 nan 8.300 nan 0.000 0.492 202 D N 0.516 121.032 120.400 0.193 0.000 2.104 202 D HA -0.175 4.467 4.640 0.003 0.000 0.194 202 D C 2.267 178.611 176.300 0.073 0.000 0.994 202 D CA 1.395 55.453 54.000 0.098 0.000 0.830 202 D CB -0.278 40.581 40.800 0.098 0.000 0.959 202 D HN 0.175 nan 8.370 nan 0.000 0.452 203 A N 0.591 123.452 122.820 0.068 0.000 2.070 203 A HA -0.116 4.206 4.320 0.003 0.000 0.220 203 A C 2.182 179.778 177.584 0.019 0.000 1.159 203 A CA 1.637 53.696 52.037 0.037 0.000 0.656 203 A CB -0.747 18.270 19.000 0.029 0.000 0.800 203 A HN 0.517 nan 8.150 nan 0.000 0.453 204 M N -2.890 116.723 119.600 0.022 0.000 2.494 204 M HA 0.437 4.918 4.480 0.003 0.000 0.232 204 M C 1.065 177.395 176.300 0.049 0.000 1.137 204 M CA 0.660 55.967 55.300 0.011 0.000 1.012 204 M CB -0.077 32.501 32.600 -0.037 0.000 1.567 204 M HN 0.548 nan 8.290 nan 0.000 0.486 205 G N 0.873 109.708 108.800 0.059 0.000 2.160 205 G HA2 -0.265 3.697 3.960 0.003 0.000 0.251 205 G HA3 -0.265 3.697 3.960 0.003 0.000 0.251 205 G C 0.750 175.699 174.900 0.081 0.000 1.008 205 G CA 0.352 45.486 45.100 0.058 0.000 0.724 205 G HN 0.756 nan 8.290 nan 0.000 0.514 206 A N -1.005 121.880 122.820 0.108 0.000 2.081 206 A HA 0.643 4.965 4.320 0.003 0.000 0.214 206 A C 1.290 178.794 177.584 -0.133 0.000 1.158 206 A CA 0.756 52.880 52.037 0.143 0.000 0.724 206 A CB 0.151 19.402 19.000 0.418 0.000 0.826 206 A HN 0.630 nan 8.150 nan 0.000 0.463 207 L N -0.177 120.928 121.223 -0.196 0.000 2.360 207 L HA 0.357 4.699 4.340 0.003 0.000 0.271 207 L C 0.654 177.467 176.870 -0.096 0.000 1.057 207 L CA -0.591 54.070 54.840 -0.299 0.000 0.803 207 L CB 1.578 43.495 42.059 -0.238 0.000 1.207 207 L HN 0.154 nan 8.230 nan 0.000 0.445 208 S N -0.079 115.591 115.700 -0.051 0.000 2.531 208 S HA 0.151 4.623 4.470 0.003 0.000 0.279 208 S C 0.758 175.371 174.600 0.022 0.000 1.305 208 S CA 0.059 58.289 58.200 0.050 0.000 1.058 208 S CB 0.492 63.764 63.200 0.120 0.000 0.899 208 S HN 0.812 nan 8.310 nan 0.000 0.493 209 T N 1.814 116.372 114.554 0.007 0.000 2.986 209 T HA 0.318 4.670 4.350 0.003 0.000 0.264 209 T C 0.942 175.570 174.700 -0.121 0.000 0.964 209 T CA -0.449 61.605 62.100 -0.078 0.000 0.895 209 T CB 0.044 68.861 68.868 -0.086 0.000 1.163 209 T HN 0.538 nan 8.240 nan 0.000 0.517 210 K N 0.598 120.913 120.400 -0.141 0.000 2.404 210 K HA 0.204 4.525 4.320 0.003 0.000 0.194 210 K C -0.222 176.053 176.600 -0.541 0.000 1.023 210 K CA 0.364 56.426 56.287 -0.376 0.000 1.094 210 K CB 0.132 32.307 32.500 -0.541 0.000 0.841 210 K HN 0.552 nan 8.250 nan 0.000 0.523 211 Y N 0.165 120.454 120.300 -0.018 0.000 2.715 211 Y HA 0.212 4.763 4.550 0.003 0.000 0.255 211 Y C 1.023 176.933 175.900 0.017 0.000 1.139 211 Y CA -0.562 57.539 58.100 0.002 0.000 1.151 211 Y CB 0.192 38.663 38.460 0.018 0.000 1.201 211 Y HN -0.043 nan 8.280 nan 0.000 0.556 212 N N 0.646 119.401 118.700 0.091 0.000 2.364 212 N HA -0.155 4.587 4.740 0.003 0.000 0.183 212 N C 0.915 176.511 175.510 0.142 0.000 1.022 212 N CA 1.353 54.481 53.050 0.130 0.000 0.883 212 N CB 0.042 38.569 38.487 0.066 0.000 0.965 212 N HN 0.455 nan 8.380 nan 0.000 0.438 213 D N -0.231 120.214 120.400 0.075 0.000 2.224 213 D HA -0.036 4.605 4.640 0.003 0.000 0.205 213 D C 0.588 176.919 176.300 0.051 0.000 0.965 213 D CA 0.967 54.984 54.000 0.028 0.000 0.852 213 D CB 0.017 40.820 40.800 0.005 0.000 0.947 213 D HN 0.324 nan 8.370 nan 0.000 0.494 214 T N -1.877 112.740 114.554 0.105 0.000 3.327 214 T HA 0.366 4.717 4.350 0.003 0.000 0.373 214 T C -2.350 172.423 174.700 0.121 0.000 1.589 214 T CA -1.734 60.428 62.100 0.103 0.000 1.497 214 T CB 1.886 70.821 68.868 0.112 0.000 1.032 214 T HN -0.270 nan 8.240 nan 0.000 0.640 215 P HA -0.110 nan 4.420 nan 0.000 0.216 215 P C 1.379 178.735 177.300 0.093 0.000 1.153 215 P CA 1.142 64.326 63.100 0.140 0.000 0.858 215 P CB 0.162 31.967 31.700 0.175 0.000 0.789 216 E N -0.468 119.773 120.200 0.069 0.000 2.409 216 E HA -0.126 4.226 4.350 0.003 0.000 0.198 216 E C 1.296 177.892 176.600 -0.006 0.000 1.024 216 E CA 0.723 57.144 56.400 0.035 0.000 0.861 216 E CB -0.204 29.514 29.700 0.031 0.000 0.788 216 E HN 0.396 nan 8.360 nan 0.000 0.521 217 K N -0.403 119.982 120.400 -0.025 0.000 2.358 217 K HA 0.219 4.541 4.320 0.003 0.000 0.200 217 K C 1.597 178.015 176.600 -0.303 0.000 1.030 217 K CA 0.181 56.394 56.287 -0.124 0.000 1.097 217 K CB 0.900 33.344 32.500 -0.092 0.000 0.862 217 K HN -0.027 nan 8.250 nan 0.000 0.534 218 A N 1.278 124.000 122.820 -0.164 0.000 1.897 218 A HA -0.034 4.288 4.320 0.003 0.000 0.215 218 A C 1.396 178.891 177.584 -0.147 0.000 1.181 218 A CA 0.968 52.910 52.037 -0.158 0.000 0.620 218 A CB -0.002 19.049 19.000 0.085 0.000 0.821 218 A HN 0.135 nan 8.150 nan 0.000 0.443 219 S N 0.449 116.103 115.700 -0.077 0.000 2.416 219 S HA 0.440 4.912 4.470 0.003 0.000 0.287 219 S C 0.259 174.796 174.600 -0.104 0.000 1.139 219 S CA -0.608 57.559 58.200 -0.054 0.000 1.058 219 S CB -0.150 63.045 63.200 -0.009 0.000 0.967 219 S HN 0.507 nan 8.310 nan 0.000 0.495 220 R N 2.393 122.822 120.500 -0.118 0.000 2.593 220 R HA 0.211 4.553 4.340 0.003 0.000 0.258 220 R C -0.696 175.531 176.300 -0.122 0.000 1.410 220 R CA -0.644 55.382 56.100 -0.123 0.000 1.537 220 R CB -0.873 29.327 30.300 -0.167 0.000 1.362 220 R HN 0.397 nan 8.270 nan 0.000 0.734 221 T N 1.626 116.060 114.554 -0.200 0.000 2.849 221 T HA -0.075 4.277 4.350 0.003 0.000 0.289 221 T C 0.168 174.644 174.700 -0.373 0.000 1.010 221 T CA 1.102 62.948 62.100 -0.422 0.000 1.161 221 T CB -0.188 68.287 68.868 -0.656 0.000 0.989 221 T HN 0.638 nan 8.240 nan 0.000 0.523 222 Y N -1.422 118.878 120.300 0.001 0.000 4.884 222 Y HA -0.253 4.298 4.550 0.003 0.000 0.276 222 Y C 0.808 176.704 175.900 -0.006 0.000 0.915 222 Y CA 0.435 58.535 58.100 0.000 0.000 1.768 222 Y CB -1.553 36.907 38.460 -0.000 0.000 1.172 222 Y HN 0.672 nan 8.280 nan 0.000 0.470 223 D N 1.092 121.543 120.400 0.086 0.000 2.382 223 D HA 0.477 5.119 4.640 0.003 0.000 0.245 223 D C 1.163 177.469 176.300 0.011 0.000 1.120 223 D CA 0.828 54.858 54.000 0.050 0.000 0.890 223 D CB 1.346 42.164 40.800 0.031 0.000 1.201 223 D HN 0.268 nan 8.370 nan 0.000 0.433 224 A N 3.183 125.960 122.820 -0.072 0.000 2.076 224 A HA -0.168 4.154 4.320 0.003 0.000 0.220 224 A C 1.032 178.402 177.584 -0.358 0.000 1.160 224 A CA 1.356 53.245 52.037 -0.248 0.000 0.653 224 A CB -0.508 18.254 19.000 -0.397 0.000 0.801 224 A HN 0.793 nan 8.150 nan 0.000 0.455 225 H N -0.854 118.276 119.070 0.100 0.000 2.475 225 H HA 0.182 4.739 4.556 0.002 0.000 0.276 225 H C 0.438 175.888 175.328 0.203 0.000 1.126 225 H CA -0.486 55.653 56.048 0.151 0.000 1.023 225 H CB 0.167 30.042 29.762 0.188 0.000 1.669 225 H HN 0.566 nan 8.280 nan 0.000 0.573 226 R N 1.567 122.172 120.500 0.176 0.000 2.643 226 R HA 0.023 4.365 4.340 0.003 0.000 0.270 226 R C -0.505 175.906 176.300 0.184 0.000 1.061 226 R CA 0.343 56.530 56.100 0.144 0.000 1.107 226 R CB 0.532 30.865 30.300 0.055 0.000 0.999 226 R HN 0.262 nan 8.270 nan 0.000 0.460 227 D N 0.638 121.157 120.400 0.199 0.000 2.785 227 D HA 0.219 4.860 4.640 0.003 0.000 0.324 227 D C 0.072 176.446 176.300 0.123 0.000 1.523 227 D CA 0.088 54.188 54.000 0.166 0.000 0.789 227 D CB 0.380 41.290 40.800 0.183 0.000 1.171 227 D HN 0.919 nan 8.370 nan 0.000 0.447 228 G N 0.566 109.438 108.800 0.120 0.000 2.440 228 G HA2 0.203 4.164 3.960 0.003 0.000 0.684 228 G HA3 0.203 4.164 3.960 0.003 0.000 0.684 228 G C -0.557 174.414 174.900 0.119 0.000 1.309 228 G CA -0.697 44.467 45.100 0.107 0.000 0.931 228 G HN 0.340 nan 8.290 nan 0.000 0.612 229 F N -0.367 119.634 119.950 0.085 0.000 2.406 229 F HA 0.753 5.282 4.527 0.003 0.000 0.327 229 F C 0.343 176.180 175.800 0.062 0.000 1.153 229 F CA -1.329 56.703 58.000 0.054 0.000 1.218 229 F CB 1.149 40.190 39.000 0.069 0.000 1.215 229 F HN 0.388 nan 8.300 nan 0.000 0.570 230 V N 5.293 125.395 119.914 0.314 0.000 2.350 230 V HA 0.161 4.282 4.120 0.003 0.000 0.276 230 V C 0.438 176.748 176.094 0.360 0.000 1.028 230 V CA -0.824 61.607 62.300 0.217 0.000 0.860 230 V CB 0.860 32.780 31.823 0.162 0.000 0.990 230 V HN 0.697 nan 8.190 nan 0.000 0.453 231 I N 4.613 125.345 120.570 0.270 0.000 2.710 231 I HA 0.397 4.569 4.170 0.003 0.000 0.286 231 I C 0.512 176.753 176.117 0.206 0.000 1.181 231 I CA 0.742 62.211 61.300 0.281 0.000 1.430 231 I CB 1.017 39.118 38.000 0.168 0.000 1.367 231 I HN 0.799 nan 8.210 nan 0.000 0.577 232 A N 5.497 128.384 122.820 0.110 0.000 2.532 232 A HA 0.892 5.214 4.320 0.003 0.000 0.290 232 A C -0.357 177.209 177.584 -0.031 0.000 1.143 232 A CA -0.131 51.922 52.037 0.025 0.000 0.728 232 A CB 1.535 20.552 19.000 0.028 0.000 1.317 232 A HN 0.797 nan 8.150 nan 0.000 0.414 233 G N -1.690 107.050 108.800 -0.100 0.000 2.630 233 G HA2 0.902 4.864 3.960 0.003 0.000 0.296 233 G HA3 0.902 4.864 3.960 0.003 0.000 0.296 233 G C -0.107 174.671 174.900 -0.203 0.000 1.285 233 G CA -0.281 44.774 45.100 -0.075 0.000 0.958 233 G HN 2.206 nan 8.290 nan 0.000 0.479 234 G N -2.064 106.608 108.800 -0.214 0.000 2.369 234 G HA2 0.603 4.565 3.960 0.003 0.000 0.293 234 G HA3 0.603 4.565 3.960 0.003 0.000 0.293 234 G C -0.406 174.453 174.900 -0.069 0.000 1.301 234 G CA 0.222 45.066 45.100 -0.426 0.000 0.913 234 G HN 1.762 nan 8.290 nan 0.000 0.540 235 G N -1.873 106.891 108.800 -0.060 0.000 2.725 235 G HA2 1.075 5.037 3.960 0.003 0.000 0.288 235 G HA3 1.075 5.037 3.960 0.003 0.000 0.288 235 G C -0.282 174.604 174.900 -0.025 0.000 1.399 235 G CA 0.025 45.150 45.100 0.041 0.000 0.859 235 G HN 2.043 nan 8.290 nan 0.000 0.479 236 G N -1.332 107.452 108.800 -0.028 0.000 2.702 236 G HA2 0.621 4.582 3.960 0.003 0.000 0.296 236 G HA3 0.621 4.582 3.960 0.003 0.000 0.296 236 G C -1.778 173.083 174.900 -0.066 0.000 1.463 236 G CA -0.583 44.475 45.100 -0.070 0.000 0.890 236 G HN 0.802 nan 8.290 nan 0.000 0.534 237 M N 1.330 120.882 119.600 -0.080 0.000 2.322 237 M HA 0.649 5.131 4.480 0.003 0.000 0.286 237 M C -0.732 175.523 176.300 -0.074 0.000 1.111 237 M CA -0.776 54.481 55.300 -0.072 0.000 0.941 237 M CB 2.243 34.788 32.600 -0.092 0.000 1.671 237 M HN 1.096 nan 8.290 nan 0.000 0.470 238 V N 1.985 121.860 119.914 -0.066 0.000 2.815 238 V HA 0.896 5.017 4.120 0.003 0.000 0.314 238 V C -0.975 175.084 176.094 -0.058 0.000 1.064 238 V CA -0.919 61.334 62.300 -0.079 0.000 0.952 238 V CB 1.795 33.545 31.823 -0.122 0.000 1.020 238 V HN 0.582 nan 8.190 nan 0.000 0.439 239 V N 3.758 123.625 119.914 -0.078 0.000 2.334 239 V HA 0.334 4.456 4.120 0.003 0.000 0.267 239 V C 0.169 176.147 176.094 -0.194 0.000 1.040 239 V CA -0.345 61.833 62.300 -0.202 0.000 0.866 239 V CB 0.982 32.700 31.823 -0.174 0.000 1.019 239 V HN 0.723 nan 8.190 nan 0.000 0.468 240 V N 5.227 124.995 119.914 -0.244 0.000 2.406 240 V HA 0.429 4.551 4.120 0.003 0.000 0.272 240 V C 0.116 176.082 176.094 -0.214 0.000 1.043 240 V CA -0.224 61.964 62.300 -0.187 0.000 0.915 240 V CB 1.320 33.041 31.823 -0.170 0.000 0.988 240 V HN 0.962 nan 8.190 nan 0.000 0.466 241 E N 2.980 123.090 120.200 -0.150 0.000 2.293 241 E HA 0.322 4.674 4.350 0.003 0.000 0.270 241 E C -0.707 175.842 176.600 -0.085 0.000 0.879 241 E CA -0.729 55.587 56.400 -0.142 0.000 0.756 241 E CB 1.751 31.392 29.700 -0.098 0.000 1.208 241 E HN 0.686 nan 8.360 nan 0.000 0.428 242 E N 3.537 123.685 120.200 -0.087 0.000 2.414 242 E HA -0.045 4.307 4.350 0.003 0.000 0.263 242 E C 0.752 177.362 176.600 0.017 0.000 1.000 242 E CA -0.051 56.329 56.400 -0.033 0.000 0.914 242 E CB 1.100 30.780 29.700 -0.033 0.000 0.948 242 E HN 0.599 nan 8.360 nan 0.000 0.444 243 L N 5.430 126.658 121.223 0.009 0.000 1.989 243 L HA -0.204 4.138 4.340 0.003 0.000 0.211 243 L C 1.899 178.783 176.870 0.023 0.000 1.071 243 L CA 1.898 56.744 54.840 0.010 0.000 0.749 243 L CB -0.375 41.684 42.059 -0.001 0.000 0.890 243 L HN 0.526 nan 8.230 nan 0.000 0.431 244 E N -0.994 119.225 120.200 0.030 0.000 2.077 244 E HA -0.282 4.070 4.350 0.003 0.000 0.193 244 E C 2.178 178.798 176.600 0.033 0.000 0.989 244 E CA 1.580 57.994 56.400 0.024 0.000 0.800 244 E CB -0.615 29.097 29.700 0.021 0.000 0.746 244 E HN 0.724 nan 8.360 nan 0.000 0.452 245 H N 0.806 119.861 119.070 -0.024 0.000 2.319 245 H HA -0.138 4.420 4.556 0.003 0.000 0.297 245 H C 1.934 177.247 175.328 -0.026 0.000 1.097 245 H CA 2.432 58.465 56.048 -0.024 0.000 1.285 245 H CB -0.025 29.718 29.762 -0.031 0.000 1.368 245 H HN 0.179 nan 8.280 nan 0.000 0.495 246 A N 0.258 123.146 122.820 0.113 0.000 1.877 246 A HA -0.136 4.186 4.320 0.003 0.000 0.216 246 A C 2.308 179.884 177.584 -0.014 0.000 1.186 246 A CA 1.552 53.616 52.037 0.046 0.000 0.620 246 A CB -0.808 18.208 19.000 0.027 0.000 0.822 246 A HN 0.395 nan 8.150 nan 0.000 0.443 247 L N -0.255 120.958 121.223 -0.018 0.000 2.042 247 L HA -0.174 4.168 4.340 0.003 0.000 0.210 247 L C 2.956 179.798 176.870 -0.046 0.000 1.076 247 L CA 1.978 56.800 54.840 -0.030 0.000 0.749 247 L CB -1.224 40.821 42.059 -0.023 0.000 0.893 247 L HN 0.428 nan 8.230 nan 0.000 0.432 248 A N -0.052 122.726 122.820 -0.070 0.000 2.019 248 A HA -0.190 4.132 4.320 0.003 0.000 0.219 248 A C 2.122 179.645 177.584 -0.101 0.000 1.164 248 A CA 1.602 53.584 52.037 -0.093 0.000 0.644 248 A CB -0.506 18.415 19.000 -0.132 0.000 0.805 248 A HN 0.610 nan 8.150 nan 0.000 0.449 249 R N -1.630 118.805 120.500 -0.109 0.000 2.427 249 R HA 0.395 4.736 4.340 0.003 0.000 0.262 249 R C 0.911 177.188 176.300 -0.038 0.000 0.943 249 R CA 0.506 56.557 56.100 -0.082 0.000 1.081 249 R CB -0.591 29.650 30.300 -0.099 0.000 1.166 249 R HN 0.641 nan 8.270 nan 0.000 0.534 250 G N 0.877 109.657 108.800 -0.033 0.000 2.273 250 G HA2 -0.333 3.628 3.960 0.003 0.000 0.280 250 G HA3 -0.333 3.628 3.960 0.003 0.000 0.280 250 G C 0.338 175.236 174.900 -0.004 0.000 1.047 250 G CA 0.141 45.231 45.100 -0.018 0.000 0.869 250 G HN 0.718 nan 8.290 nan 0.000 0.502 251 A N 0.174 122.991 122.820 -0.005 0.000 2.483 251 A HA 0.453 4.775 4.320 0.003 0.000 0.238 251 A C 0.716 178.306 177.584 0.010 0.000 1.070 251 A CA 0.252 52.297 52.037 0.012 0.000 0.770 251 A CB 0.157 19.163 19.000 0.009 0.000 1.008 251 A HN 0.951 nan 8.150 nan 0.000 0.497 252 H N 2.215 121.240 119.070 -0.075 0.000 2.864 252 H HA 0.331 4.889 4.556 0.003 0.000 0.281 252 H C -1.081 174.153 175.328 -0.157 0.000 1.093 252 H CA -0.111 55.849 56.048 -0.146 0.000 1.453 252 H CB 0.189 29.826 29.762 -0.209 0.000 1.462 252 H HN 0.442 nan 8.280 nan 0.000 0.480 253 I N 6.714 126.968 120.570 -0.527 0.000 2.304 253 I HA -0.022 4.149 4.170 0.003 0.000 0.291 253 I C 0.261 176.042 176.117 -0.561 0.000 1.018 253 I CA -0.277 60.800 61.300 -0.372 0.000 1.260 253 I CB 0.901 38.792 38.000 -0.182 0.000 1.390 253 I HN 0.645 nan 8.210 nan 0.000 0.475 254 Y N 5.002 125.098 120.300 -0.341 0.000 2.184 254 Y HA 0.314 4.865 4.550 0.003 0.000 0.290 254 Y C 1.246 177.067 175.900 -0.132 0.000 1.129 254 Y CA 1.024 58.998 58.100 -0.211 0.000 1.144 254 Y CB 0.082 38.503 38.460 -0.065 0.000 0.995 254 Y HN 0.633 nan 8.280 nan 0.000 0.513 255 A N -0.779 122.083 122.820 0.070 0.000 2.597 255 A HA 0.375 4.697 4.320 0.003 0.000 0.292 255 A C -1.440 176.148 177.584 0.007 0.000 1.057 255 A CA -0.835 51.219 52.037 0.028 0.000 0.674 255 A CB 0.779 19.805 19.000 0.044 0.000 1.278 255 A HN 0.077 nan 8.150 nan 0.000 0.416 256 E N 1.148 121.348 120.200 -0.001 0.000 2.216 256 E HA 0.461 4.813 4.350 0.003 0.000 0.279 256 E C -0.694 175.907 176.600 0.001 0.000 0.997 256 E CA -0.704 55.694 56.400 -0.004 0.000 0.817 256 E CB 0.598 30.296 29.700 -0.004 0.000 1.096 256 E HN 0.481 nan 8.360 nan 0.000 0.393 257 I N 6.802 127.369 120.570 -0.005 0.000 2.329 257 I HA -0.026 4.145 4.170 0.003 0.000 0.295 257 I C 1.197 177.328 176.117 0.023 0.000 1.109 257 I CA 0.200 61.502 61.300 0.003 0.000 1.297 257 I CB 0.125 38.114 38.000 -0.018 0.000 1.433 257 I HN 0.459 nan 8.210 nan 0.000 0.509 258 V N 3.196 123.130 119.914 0.034 0.000 3.650 258 V HA 0.510 4.631 4.120 0.003 0.000 0.271 258 V C 0.768 176.900 176.094 0.063 0.000 1.281 258 V CA 0.334 62.659 62.300 0.042 0.000 1.120 258 V CB 0.156 31.999 31.823 0.032 0.000 0.856 258 V HN 0.695 nan 8.190 nan 0.000 0.443 259 G N -0.413 108.434 108.800 0.080 0.000 2.753 259 G HA2 0.535 4.497 3.960 0.003 0.000 0.297 259 G HA3 0.535 4.497 3.960 0.003 0.000 0.297 259 G C -2.242 172.761 174.900 0.171 0.000 1.430 259 G CA -0.554 44.610 45.100 0.106 0.000 1.040 259 G HN 0.307 nan 8.290 nan 0.000 0.530 260 Y N 1.766 122.078 120.300 0.021 0.000 2.315 260 Y HA 0.665 5.217 4.550 0.003 0.000 0.324 260 Y C 0.007 175.925 175.900 0.030 0.000 1.062 260 Y CA -1.223 56.887 58.100 0.018 0.000 1.159 260 Y CB 1.598 40.069 38.460 0.019 0.000 1.145 260 Y HN 0.785 nan 8.280 nan 0.000 0.442 261 G N 3.094 111.763 108.800 -0.219 0.000 2.389 261 G HA2 0.728 4.690 3.960 0.003 0.000 0.328 261 G HA3 0.728 4.690 3.960 0.003 0.000 0.328 261 G C -1.525 173.136 174.900 -0.399 0.000 1.133 261 G CA -0.533 44.389 45.100 -0.296 0.000 0.891 261 G HN 1.172 nan 8.290 nan 0.000 0.485 262 A N 1.349 123.979 122.820 -0.316 0.000 2.497 262 A HA 0.805 5.127 4.320 0.003 0.000 0.280 262 A C -0.093 177.475 177.584 -0.026 0.000 1.065 262 A CA -0.061 51.931 52.037 -0.076 0.000 0.781 262 A CB 1.126 20.065 19.000 -0.102 0.000 1.289 262 A HN 1.578 nan 8.150 nan 0.000 0.415 263 T N -1.447 113.138 114.554 0.051 0.000 2.838 263 T HA 0.866 5.217 4.350 0.003 0.000 0.292 263 T C -0.327 174.396 174.700 0.037 0.000 1.113 263 T CA -0.497 61.612 62.100 0.014 0.000 1.008 263 T CB 1.793 70.654 68.868 -0.012 0.000 1.259 263 T HN 1.387 nan 8.240 nan 0.000 0.520 264 S N -0.884 114.820 115.700 0.007 0.000 2.536 264 S HA 0.458 4.930 4.470 0.003 0.000 0.287 264 S C -0.123 174.473 174.600 -0.007 0.000 1.101 264 S CA -0.622 57.585 58.200 0.011 0.000 0.950 264 S CB 1.557 64.759 63.200 0.004 0.000 1.056 264 S HN 0.700 nan 8.310 nan 0.000 0.481 265 D N 2.823 123.221 120.400 -0.003 0.000 2.137 265 D HA 0.135 4.776 4.640 0.003 0.000 0.202 265 D C 1.456 177.751 176.300 -0.008 0.000 0.970 265 D CA 1.439 55.429 54.000 -0.017 0.000 0.837 265 D CB -0.565 40.228 40.800 -0.012 0.000 0.981 265 D HN 1.026 nan 8.370 nan 0.000 0.475 266 G N 0.253 109.054 108.800 0.003 0.000 2.366 266 G HA2 -0.105 3.857 3.960 0.003 0.000 0.299 266 G HA3 -0.105 3.857 3.960 0.003 0.000 0.299 266 G C 0.643 175.544 174.900 0.002 0.000 1.020 266 G CA 0.919 46.020 45.100 0.002 0.000 1.026 266 G HN 0.611 nan 8.290 nan 0.000 0.512 267 A N -1.060 121.764 122.820 0.007 0.000 1.742 267 A HA 0.633 4.955 4.320 0.003 0.000 0.167 267 A C 0.224 177.816 177.584 0.013 0.000 1.913 267 A CA 0.765 52.806 52.037 0.007 0.000 1.331 267 A CB 0.582 19.583 19.000 0.002 0.000 0.968 267 A HN 0.279 nan 8.150 nan 0.000 0.739 268 D N -0.231 120.182 120.400 0.022 0.000 2.248 268 D HA 0.485 5.127 4.640 0.003 0.000 0.246 268 D C 0.840 177.166 176.300 0.044 0.000 1.027 268 D CA -0.544 53.473 54.000 0.028 0.000 0.853 268 D CB 1.498 42.318 40.800 0.033 0.000 1.243 268 D HN 0.063 nan 8.370 nan 0.000 0.462 269 M N 1.164 120.780 119.600 0.027 0.000 2.175 269 M HA -0.073 4.408 4.480 0.003 0.000 0.264 269 M C 1.462 177.784 176.300 0.036 0.000 1.063 269 M CA 1.364 56.679 55.300 0.025 0.000 1.119 269 M CB -0.118 32.471 32.600 -0.019 0.000 1.377 269 M HN 0.398 nan 8.290 nan 0.000 0.415 270 V N -4.105 115.811 119.914 0.003 0.000 3.398 270 V HA 0.598 4.719 4.120 0.003 0.000 0.298 270 V C 0.385 176.589 176.094 0.184 0.000 1.496 270 V CA -0.187 62.091 62.300 -0.036 0.000 1.044 270 V CB -0.558 31.059 31.823 -0.344 0.000 0.880 270 V HN 0.148 nan 8.190 nan 0.000 0.443 271 A N 2.017 124.928 122.820 0.151 0.000 2.356 271 A HA 0.915 5.236 4.320 0.003 0.000 0.310 271 A C -2.954 174.703 177.584 0.122 0.000 1.075 271 A CA -1.792 50.338 52.037 0.155 0.000 0.746 271 A CB 1.225 20.285 19.000 0.099 0.000 1.221 271 A HN 0.204 nan 8.150 nan 0.000 0.443 272 P HA 0.118 nan 4.420 nan 0.000 0.271 272 P C 0.733 178.032 177.300 -0.001 0.000 1.216 272 P CA 0.043 63.162 63.100 0.032 0.000 0.776 272 P CB 1.419 33.124 31.700 0.009 0.000 0.881 273 S N 1.517 117.194 115.700 -0.038 0.000 2.478 273 S HA 0.159 4.631 4.470 0.003 0.000 0.222 273 S C 1.618 176.184 174.600 -0.056 0.000 1.008 273 S CA 0.853 59.033 58.200 -0.035 0.000 0.928 273 S CB -0.910 62.270 63.200 -0.034 0.000 0.781 273 S HN 0.722 nan 8.310 nan 0.000 0.518 274 G N 1.938 110.674 108.800 -0.107 0.000 2.640 274 G HA2 -0.398 3.564 3.960 0.003 0.000 0.226 274 G HA3 -0.398 3.564 3.960 0.003 0.000 0.226 274 G C 0.938 175.763 174.900 -0.126 0.000 1.222 274 G CA 0.550 45.579 45.100 -0.118 0.000 0.729 274 G HN 0.471 nan 8.290 nan 0.000 0.516 275 E N 1.859 122.006 120.200 -0.090 0.000 2.085 275 E HA -0.084 4.268 4.350 0.003 0.000 0.194 275 E C 2.630 179.174 176.600 -0.093 0.000 0.994 275 E CA 2.241 58.595 56.400 -0.076 0.000 0.801 275 E CB -0.933 28.735 29.700 -0.052 0.000 0.743 275 E HN 0.651 nan 8.360 nan 0.000 0.453 276 G N 0.715 109.447 108.800 -0.112 0.000 2.408 276 G HA2 -0.197 3.764 3.960 0.003 0.000 0.217 276 G HA3 -0.197 3.764 3.960 0.003 0.000 0.217 276 G C 1.731 176.533 174.900 -0.163 0.000 1.150 276 G CA 1.238 46.269 45.100 -0.115 0.000 0.776 276 G HN 0.423 nan 8.290 nan 0.000 0.542 277 A N 0.192 122.832 122.820 -0.301 0.000 1.902 277 A HA 0.085 4.407 4.320 0.003 0.000 0.217 277 A C 2.608 180.112 177.584 -0.135 0.000 1.181 277 A CA 1.775 53.564 52.037 -0.414 0.000 0.623 277 A CB -0.627 17.911 19.000 -0.771 0.000 0.818 277 A HN 0.240 nan 8.150 nan 0.000 0.443 278 V N 0.061 119.906 119.914 -0.115 0.000 2.233 278 V HA -0.308 3.814 4.120 0.003 0.000 0.247 278 V C 2.638 178.691 176.094 -0.068 0.000 1.050 278 V CA 2.377 64.631 62.300 -0.077 0.000 1.010 278 V CB -0.847 30.933 31.823 -0.072 0.000 0.637 278 V HN 0.536 nan 8.190 nan 0.000 0.444 279 R N -1.015 119.445 120.500 -0.065 0.000 2.091 279 R HA -0.229 4.113 4.340 0.003 0.000 0.238 279 R C 2.414 178.689 176.300 -0.043 0.000 1.136 279 R CA 1.838 57.905 56.100 -0.055 0.000 0.959 279 R CB -0.934 29.333 30.300 -0.054 0.000 0.856 279 R HN 0.601 nan 8.270 nan 0.000 0.437 280 C N 0.626 119.913 119.300 -0.022 0.000 2.432 280 C HA -0.075 4.387 4.460 0.003 0.000 0.277 280 C C 2.627 177.631 174.990 0.022 0.000 1.249 280 C CA 0.852 59.880 59.018 0.016 0.000 1.725 280 C CB -0.688 27.118 27.740 0.110 0.000 2.028 280 C HN 0.467 nan 8.230 nan 0.000 0.477 281 M N 0.089 119.712 119.600 0.038 0.000 2.117 281 M HA -0.151 4.330 4.480 0.003 0.000 0.262 281 M C 2.273 178.542 176.300 -0.053 0.000 1.065 281 M CA 1.796 57.104 55.300 0.013 0.000 1.114 281 M CB -0.461 32.145 32.600 0.009 0.000 1.361 281 M HN 0.382 nan 8.290 nan 0.000 0.408 282 K N 0.060 120.415 120.400 -0.075 0.000 2.057 282 K HA -0.157 4.164 4.320 0.003 0.000 0.207 282 K C 2.005 178.600 176.600 -0.010 0.000 1.049 282 K CA 1.472 57.719 56.287 -0.068 0.000 0.931 282 K CB -0.223 32.238 32.500 -0.066 0.000 0.714 282 K HN 0.319 nan 8.250 nan 0.000 0.440 283 M N 0.458 120.044 119.600 -0.023 0.000 2.080 283 M HA -0.206 4.276 4.480 0.003 0.000 0.260 283 M C 2.093 178.399 176.300 0.011 0.000 1.068 283 M CA 1.886 57.170 55.300 -0.027 0.000 1.109 283 M CB -0.123 32.428 32.600 -0.081 0.000 1.342 283 M HN 0.209 nan 8.290 nan 0.000 0.405 284 A N -0.172 122.651 122.820 0.005 0.000 2.067 284 A HA -0.117 4.205 4.320 0.003 0.000 0.219 284 A C 1.897 179.514 177.584 0.055 0.000 1.158 284 A CA 1.207 53.266 52.037 0.037 0.000 0.661 284 A CB -0.463 18.563 19.000 0.043 0.000 0.801 284 A HN 0.573 nan 8.150 nan 0.000 0.452 285 M N -0.709 118.914 119.600 0.039 0.000 2.541 285 M HA 0.042 4.524 4.480 0.003 0.000 0.252 285 M C 0.616 176.938 176.300 0.037 0.000 1.125 285 M CA 0.343 55.660 55.300 0.027 0.000 1.091 285 M CB -0.724 31.858 32.600 -0.031 0.000 1.420 285 M HN 0.468 nan 8.290 nan 0.000 0.486 286 H N 1.116 120.175 119.070 -0.019 0.000 3.046 286 H HA 0.125 4.682 4.556 0.003 0.000 0.303 286 H C 0.942 176.268 175.328 -0.004 0.000 1.002 286 H CA 1.670 57.708 56.048 -0.017 0.000 1.460 286 H CB 0.405 30.154 29.762 -0.022 0.000 1.493 286 H HN 0.616 nan 8.280 nan 0.000 0.559 287 G N 4.203 112.789 108.800 -0.356 0.000 2.155 287 G HA2 -0.266 3.696 3.960 0.003 0.000 0.257 287 G HA3 -0.266 3.696 3.960 0.003 0.000 0.257 287 G C 0.146 175.007 174.900 -0.066 0.000 0.983 287 G CA 0.366 45.356 45.100 -0.184 0.000 0.676 287 G HN 0.574 nan 8.290 nan 0.000 0.528 288 V N 2.300 122.188 119.914 -0.043 0.000 2.353 288 V HA 0.332 4.454 4.120 0.003 0.000 0.264 288 V C 1.123 177.209 176.094 -0.013 0.000 1.049 288 V CA 0.228 62.523 62.300 -0.007 0.000 0.896 288 V CB 1.349 33.185 31.823 0.022 0.000 1.025 288 V HN 0.468 nan 8.190 nan 0.000 0.475 289 D N 2.463 122.856 120.400 -0.012 0.000 2.340 289 D HA -0.020 4.622 4.640 0.003 0.000 0.220 289 D C 0.833 177.135 176.300 0.004 0.000 1.039 289 D CA 0.172 54.164 54.000 -0.012 0.000 0.866 289 D CB 0.095 40.886 40.800 -0.016 0.000 0.913 289 D HN 0.575 nan 8.370 nan 0.000 0.523 290 T N -1.852 112.711 114.554 0.015 0.000 2.918 290 T HA 0.590 4.941 4.350 0.003 0.000 0.286 290 T C -2.660 172.065 174.700 0.042 0.000 1.026 290 T CA -1.760 60.354 62.100 0.024 0.000 1.031 290 T CB 2.174 71.055 68.868 0.021 0.000 1.046 290 T HN -0.177 nan 8.240 nan 0.000 0.479 291 P HA 0.328 nan 4.420 nan 0.000 0.274 291 P C -0.426 176.908 177.300 0.056 0.000 1.237 291 P CA -0.729 62.409 63.100 0.063 0.000 0.793 291 P CB 0.485 32.209 31.700 0.041 0.000 0.977 292 I N 2.859 123.471 120.570 0.070 0.000 2.452 292 I HA 0.012 4.183 4.170 0.003 0.000 0.287 292 I C 1.240 177.327 176.117 -0.049 0.000 1.079 292 I CA 0.431 61.739 61.300 0.014 0.000 1.387 292 I CB -0.124 37.876 38.000 0.000 0.000 1.404 292 I HN 0.323 nan 8.210 nan 0.000 0.522 293 D N 5.164 125.562 120.400 -0.002 0.000 2.327 293 D HA -0.039 4.603 4.640 0.003 0.000 0.205 293 D C -0.043 176.298 176.300 0.069 0.000 0.989 293 D CA 1.025 55.035 54.000 0.016 0.000 0.873 293 D CB 0.543 41.364 40.800 0.035 0.000 0.955 293 D HN 0.526 nan 8.370 nan 0.000 0.515 294 Y N 0.309 120.556 120.300 -0.089 0.000 2.480 294 Y HA 0.431 4.983 4.550 0.003 0.000 0.329 294 Y C -2.189 173.661 175.900 -0.084 0.000 1.127 294 Y CA -1.067 56.977 58.100 -0.094 0.000 1.037 294 Y CB 1.264 39.670 38.460 -0.090 0.000 1.320 294 Y HN -0.234 nan 8.280 nan 0.000 0.446 295 L N 7.095 127.716 121.223 -1.003 0.000 2.372 295 L HA 0.489 4.831 4.340 0.003 0.000 0.274 295 L C -1.155 175.101 176.870 -1.023 0.000 0.988 295 L CA -0.553 53.830 54.840 -0.761 0.000 0.833 295 L CB 0.970 42.796 42.059 -0.388 0.000 1.236 295 L HN 0.805 nan 8.230 nan 0.000 0.410 296 N N 3.489 121.755 118.700 -0.724 0.000 2.415 296 N HA 0.122 4.863 4.740 0.003 0.000 0.246 296 N C -0.400 175.012 175.510 -0.164 0.000 1.078 296 N CA -0.188 52.676 53.050 -0.308 0.000 0.942 296 N CB 1.068 39.547 38.487 -0.014 0.000 1.140 296 N HN 0.706 nan 8.380 nan 0.000 0.501 297 S N 2.774 118.421 115.700 -0.089 0.000 2.603 297 S HA 0.026 4.498 4.470 0.003 0.000 0.268 297 S C 1.327 175.893 174.600 -0.058 0.000 1.317 297 S CA -0.332 57.856 58.200 -0.020 0.000 1.012 297 S CB 1.313 64.588 63.200 0.124 0.000 0.926 297 S HN 0.741 nan 8.310 nan 0.000 0.539 298 H N 2.416 121.376 119.070 -0.184 0.000 2.290 298 H HA 0.077 4.635 4.556 0.003 0.000 0.298 298 H C 1.603 176.808 175.328 -0.206 0.000 1.087 298 H CA 1.761 57.655 56.048 -0.257 0.000 1.291 298 H CB -1.105 28.479 29.762 -0.297 0.000 1.369 298 H HN 1.139 nan 8.280 nan 0.000 0.492 299 G N 0.470 109.143 108.800 -0.210 0.000 2.142 299 G HA2 -0.311 3.651 3.960 0.003 0.000 0.255 299 G HA3 -0.311 3.651 3.960 0.003 0.000 0.255 299 G C 1.029 175.664 174.900 -0.442 0.000 0.803 299 G CA 0.985 45.896 45.100 -0.316 0.000 1.195 299 G HN 0.821 nan 8.290 nan 0.000 0.366 300 T N -2.263 112.007 114.554 -0.473 0.000 3.067 300 T HA 0.355 4.707 4.350 0.003 0.000 0.261 300 T C 1.363 175.988 174.700 -0.126 0.000 1.110 300 T CA 1.119 62.978 62.100 -0.401 0.000 1.113 300 T CB 0.293 68.910 68.868 -0.418 0.000 0.917 300 T HN 1.833 nan 8.240 nan 0.000 0.499 301 S N 0.769 116.386 115.700 -0.138 0.000 3.717 301 S HA -0.113 4.359 4.470 0.003 0.000 0.289 301 S C 0.140 174.765 174.600 0.041 0.000 1.198 301 S CA 0.464 58.621 58.200 -0.071 0.000 0.801 301 S CB -2.095 61.077 63.200 -0.046 0.000 0.942 301 S HN 1.252 nan 8.310 nan 0.000 0.602 302 T N -0.822 113.771 114.554 0.065 0.000 2.859 302 T HA 0.696 5.047 4.350 0.003 0.000 0.281 302 T C -1.376 173.387 174.700 0.105 0.000 1.005 302 T CA -1.650 60.527 62.100 0.127 0.000 1.025 302 T CB 1.680 70.668 68.868 0.201 0.000 0.977 302 T HN -0.065 nan 8.240 nan 0.000 0.458 303 P HA -0.180 nan 4.420 nan 0.000 0.216 303 P C 1.623 178.984 177.300 0.101 0.000 1.167 303 P CA 0.880 64.037 63.100 0.095 0.000 0.914 303 P CB -0.029 31.726 31.700 0.092 0.000 0.793 304 V N -0.813 119.170 119.914 0.115 0.000 2.331 304 V HA -0.045 4.077 4.120 0.003 0.000 0.242 304 V C 2.601 178.774 176.094 0.131 0.000 1.034 304 V CA 2.247 64.614 62.300 0.113 0.000 1.027 304 V CB -1.877 30.013 31.823 0.111 0.000 0.667 304 V HN 0.164 nan 8.190 nan 0.000 0.457 305 G N 0.234 109.129 108.800 0.159 0.000 2.529 305 G HA2 -0.328 3.634 3.960 0.003 0.000 0.219 305 G HA3 -0.328 3.634 3.960 0.003 0.000 0.219 305 G C 1.196 176.203 174.900 0.179 0.000 1.177 305 G CA 1.409 46.621 45.100 0.186 0.000 0.773 305 G HN 0.493 nan 8.290 nan 0.000 0.573 306 D N -0.168 120.316 120.400 0.141 0.000 2.116 306 D HA -0.100 4.542 4.640 0.003 0.000 0.193 306 D C 2.648 179.111 176.300 0.272 0.000 0.998 306 D CA 0.912 55.015 54.000 0.171 0.000 0.836 306 D CB -0.544 40.309 40.800 0.088 0.000 0.951 306 D HN 0.207 nan 8.370 nan 0.000 0.449 307 V N 0.010 120.040 119.914 0.194 0.000 2.591 307 V HA -0.138 3.984 4.120 0.003 0.000 0.249 307 V C 2.212 178.374 176.094 0.114 0.000 1.053 307 V CA 1.081 63.471 62.300 0.150 0.000 1.068 307 V CB -0.132 31.758 31.823 0.111 0.000 0.689 307 V HN 0.026 nan 8.190 nan 0.000 0.462 308 K N 0.650 121.116 120.400 0.110 0.000 2.097 308 K HA -0.213 4.109 4.320 0.003 0.000 0.206 308 K C 2.091 178.733 176.600 0.071 0.000 1.049 308 K CA 1.889 58.220 56.287 0.074 0.000 0.933 308 K CB -0.262 32.277 32.500 0.064 0.000 0.717 308 K HN 0.599 nan 8.250 nan 0.000 0.442 309 E N -0.042 120.240 120.200 0.138 0.000 2.047 309 E HA -0.166 4.186 4.350 0.003 0.000 0.191 309 E C 1.875 178.570 176.600 0.158 0.000 0.987 309 E CA 1.090 57.603 56.400 0.188 0.000 0.799 309 E CB -0.105 29.806 29.700 0.351 0.000 0.752 309 E HN 0.253 nan 8.360 nan 0.000 0.449 310 L N 0.523 121.831 121.223 0.142 0.000 2.042 310 L HA -0.191 4.151 4.340 0.003 0.000 0.210 310 L C 2.717 179.621 176.870 0.057 0.000 1.076 310 L CA 1.132 56.016 54.840 0.072 0.000 0.749 310 L CB -0.557 41.509 42.059 0.011 0.000 0.893 310 L HN 0.267 nan 8.230 nan 0.000 0.432 311 A N -0.034 122.817 122.820 0.053 0.000 1.933 311 A HA -0.155 4.167 4.320 0.003 0.000 0.218 311 A C 2.535 180.140 177.584 0.034 0.000 1.175 311 A CA 1.677 53.735 52.037 0.036 0.000 0.628 311 A CB -0.614 18.402 19.000 0.027 0.000 0.814 311 A HN 0.412 nan 8.150 nan 0.000 0.444 312 A N -0.050 122.790 122.820 0.034 0.000 1.902 312 A HA -0.076 4.246 4.320 0.003 0.000 0.217 312 A C 2.112 179.732 177.584 0.061 0.000 1.181 312 A CA 1.490 53.539 52.037 0.019 0.000 0.623 312 A CB -0.597 18.392 19.000 -0.018 0.000 0.818 312 A HN 0.491 nan 8.150 nan 0.000 0.443 313 I N -0.754 119.894 120.570 0.130 0.000 2.163 313 I HA -0.306 3.866 4.170 0.003 0.000 0.243 313 I C 2.787 179.059 176.117 0.259 0.000 1.085 313 I CA 1.464 62.915 61.300 0.252 0.000 1.347 313 I CB -0.353 37.786 38.000 0.231 0.000 1.044 313 I HN 0.307 nan 8.210 nan 0.000 0.408 314 R N 0.398 120.981 120.500 0.138 0.000 2.094 314 R HA -0.270 4.072 4.340 0.003 0.000 0.239 314 R C 2.265 178.612 176.300 0.078 0.000 1.137 314 R CA 2.117 58.278 56.100 0.102 0.000 0.943 314 R CB -0.527 29.804 30.300 0.051 0.000 0.850 314 R HN 0.451 nan 8.270 nan 0.000 0.433 315 E N 0.459 120.681 120.200 0.037 0.000 2.077 315 E HA -0.162 4.189 4.350 0.003 0.000 0.193 315 E C 1.946 178.520 176.600 -0.044 0.000 0.989 315 E CA 1.264 57.663 56.400 -0.003 0.000 0.800 315 E CB 0.162 29.852 29.700 -0.016 0.000 0.746 315 E HN 0.101 nan 8.360 nan 0.000 0.452 316 V N 0.021 119.879 119.914 -0.094 0.000 2.307 316 V HA -0.214 3.908 4.120 0.003 0.000 0.245 316 V C 1.832 177.703 176.094 -0.371 0.000 1.045 316 V CA 1.808 63.928 62.300 -0.299 0.000 1.024 316 V CB -0.448 31.073 31.823 -0.504 0.000 0.651 316 V HN 0.308 nan 8.190 nan 0.000 0.449 317 F N -0.426 119.523 119.950 -0.003 0.000 2.619 317 F HA 0.445 4.974 4.527 0.003 0.000 0.293 317 F C 1.841 177.637 175.800 -0.007 0.000 1.119 317 F CA 0.737 58.734 58.000 -0.006 0.000 1.445 317 F CB -0.367 38.627 39.000 -0.009 0.000 1.119 317 F HN 0.296 nan 8.300 nan 0.000 0.573 318 G N 0.811 109.691 108.800 0.133 0.000 2.565 318 G HA2 -0.334 3.628 3.960 0.003 0.000 0.295 318 G HA3 -0.334 3.628 3.960 0.003 0.000 0.295 318 G C 0.480 175.428 174.900 0.079 0.000 1.165 318 G CA 0.477 45.623 45.100 0.077 0.000 0.977 318 G HN 0.256 nan 8.290 nan 0.000 0.546 319 D N 1.599 122.035 120.400 0.059 0.000 2.325 319 D HA 0.160 4.801 4.640 0.003 0.000 0.225 319 D C 1.038 177.365 176.300 0.045 0.000 1.096 319 D CA 0.451 54.476 54.000 0.042 0.000 0.844 319 D CB 0.223 41.038 40.800 0.026 0.000 0.925 319 D HN 0.381 nan 8.370 nan 0.000 0.513 320 K N 0.969 121.417 120.400 0.079 0.000 3.167 320 K HA 0.114 4.436 4.320 0.003 0.000 0.208 320 K C -0.069 176.559 176.600 0.047 0.000 1.159 320 K CA -0.205 56.124 56.287 0.071 0.000 1.018 320 K CB 0.985 33.546 32.500 0.102 0.000 0.927 320 K HN -0.040 nan 8.250 nan 0.000 0.476 321 S N 1.077 116.765 115.700 -0.020 0.000 2.565 321 S HA 0.406 4.878 4.470 0.003 0.000 0.276 321 S C -1.774 172.643 174.600 -0.305 0.000 1.326 321 S CA -1.047 57.036 58.200 -0.196 0.000 1.045 321 S CB 0.607 63.748 63.200 -0.098 0.000 0.918 321 S HN 0.107 nan 8.310 nan 0.000 0.505 322 P HA 0.444 nan 4.420 nan 0.000 0.280 322 P C -0.605 176.559 177.300 -0.228 0.000 1.272 322 P CA -0.751 62.131 63.100 -0.363 0.000 0.819 322 P CB 0.475 31.879 31.700 -0.493 0.000 1.122 323 A N 1.056 123.808 122.820 -0.113 0.000 2.511 323 A HA 0.357 4.679 4.320 0.003 0.000 0.242 323 A C 0.224 177.778 177.584 -0.050 0.000 1.069 323 A CA 0.203 52.226 52.037 -0.024 0.000 0.763 323 A CB -0.910 18.137 19.000 0.079 0.000 1.001 323 A HN 0.456 nan 8.150 nan 0.000 0.498 324 I N 1.747 122.298 120.570 -0.031 0.000 2.545 324 I HA 0.505 4.677 4.170 0.003 0.000 0.292 324 I C 0.101 176.278 176.117 0.100 0.000 1.040 324 I CA -0.210 61.045 61.300 -0.076 0.000 1.068 324 I CB 2.529 40.458 38.000 -0.118 0.000 1.251 324 I HN 0.757 nan 8.210 nan 0.000 0.424 325 S N 3.703 119.503 115.700 0.168 0.000 2.546 325 S HA 0.852 5.324 4.470 0.003 0.000 0.274 325 S C -0.895 173.816 174.600 0.185 0.000 1.121 325 S CA -0.848 57.491 58.200 0.232 0.000 0.887 325 S CB 2.034 65.388 63.200 0.257 0.000 1.094 325 S HN 0.755 nan 8.310 nan 0.000 0.474 326 A N 1.967 124.882 122.820 0.159 0.000 2.341 326 A HA 0.574 4.896 4.320 0.003 0.000 0.326 326 A C 1.155 178.733 177.584 -0.010 0.000 1.402 326 A CA -0.251 51.797 52.037 0.019 0.000 0.957 326 A CB -0.338 18.565 19.000 -0.162 0.000 1.151 326 A HN 1.238 nan 8.150 nan 0.000 0.533 327 T N -0.011 114.551 114.554 0.013 0.000 3.072 327 T HA -0.067 4.285 4.350 0.003 0.000 0.266 327 T C 1.367 176.032 174.700 -0.059 0.000 1.127 327 T CA 1.085 63.168 62.100 -0.029 0.000 1.107 327 T CB -0.262 68.585 68.868 -0.035 0.000 0.910 327 T HN 0.631 nan 8.240 nan 0.000 0.513 328 K N 1.225 121.582 120.400 -0.073 0.000 2.209 328 K HA 0.100 4.421 4.320 0.003 0.000 0.204 328 K C 2.664 179.220 176.600 -0.074 0.000 1.048 328 K CA 0.971 57.205 56.287 -0.089 0.000 0.940 328 K CB -0.410 31.977 32.500 -0.189 0.000 0.729 328 K HN 0.485 nan 8.250 nan 0.000 0.451 329 A N 1.133 123.900 122.820 -0.088 0.000 1.978 329 A HA -0.185 4.137 4.320 0.003 0.000 0.220 329 A C 2.042 179.595 177.584 -0.051 0.000 1.170 329 A CA 1.544 53.537 52.037 -0.073 0.000 0.636 329 A CB -0.336 18.619 19.000 -0.075 0.000 0.810 329 A HN 0.211 nan 8.150 nan 0.000 0.448 330 M N -1.113 118.451 119.600 -0.059 0.000 2.325 330 M HA -0.052 4.430 4.480 0.003 0.000 0.265 330 M C 2.270 178.542 176.300 -0.047 0.000 1.094 330 M CA 1.732 56.996 55.300 -0.061 0.000 1.161 330 M CB -0.153 32.387 32.600 -0.100 0.000 1.358 330 M HN 0.622 nan 8.290 nan 0.000 0.446 331 T N -2.640 111.886 114.554 -0.047 0.000 3.037 331 T HA 0.438 4.789 4.350 0.003 0.000 0.252 331 T C 1.097 175.814 174.700 0.029 0.000 1.073 331 T CA 0.359 62.451 62.100 -0.013 0.000 1.091 331 T CB -0.075 68.806 68.868 0.022 0.000 0.935 331 T HN 0.538 nan 8.240 nan 0.000 0.488 332 G N 1.298 110.120 108.800 0.036 0.000 2.782 332 G HA2 -0.163 3.799 3.960 0.003 0.000 0.228 332 G HA3 -0.163 3.799 3.960 0.003 0.000 0.228 332 G C -0.810 174.143 174.900 0.088 0.000 1.372 332 G CA -0.238 44.914 45.100 0.088 0.000 0.862 332 G HN 0.835 nan 8.290 nan 0.000 0.547 333 H N 0.722 119.785 119.070 -0.012 0.000 2.661 333 H HA 0.600 5.158 4.556 0.003 0.000 0.290 333 H C 1.581 176.820 175.328 -0.148 0.000 1.082 333 H CA -0.061 55.876 56.048 -0.185 0.000 1.234 333 H CB 0.631 30.074 29.762 -0.532 0.000 1.387 333 H HN 0.815 nan 8.280 nan 0.000 0.476 334 S N 4.574 120.348 115.700 0.124 0.000 2.671 334 S HA 0.118 4.590 4.470 0.003 0.000 0.220 334 S C 1.320 175.880 174.600 -0.066 0.000 0.951 334 S CA 0.120 58.321 58.200 0.001 0.000 0.932 334 S CB -0.463 62.739 63.200 0.003 0.000 0.777 334 S HN 0.731 nan 8.310 nan 0.000 0.508 335 L N -0.235 120.863 121.223 -0.208 0.000 4.932 335 L HA -0.336 4.006 4.340 0.003 0.000 0.053 335 L C 2.220 179.056 176.870 -0.057 0.000 3.391 335 L CA 1.455 56.087 54.840 -0.346 0.000 1.344 335 L CB -2.056 39.795 42.059 -0.346 0.000 3.088 335 L HN 0.429 nan 8.230 nan 0.000 0.942 336 G N -1.134 107.654 108.800 -0.020 0.000 2.443 336 G HA2 0.079 4.041 3.960 0.003 0.000 0.219 336 G HA3 0.079 4.041 3.960 0.003 0.000 0.219 336 G C 1.248 176.158 174.900 0.017 0.000 1.131 336 G CA 1.199 46.315 45.100 0.025 0.000 0.775 336 G HN 0.835 nan 8.290 nan 0.000 0.547 337 A N 0.371 123.195 122.820 0.007 0.000 2.218 337 A HA 0.641 4.963 4.320 0.003 0.000 0.209 337 A C 2.523 180.080 177.584 -0.045 0.000 1.168 337 A CA 1.274 53.303 52.037 -0.013 0.000 0.804 337 A CB -0.206 18.791 19.000 -0.005 0.000 0.834 337 A HN 0.500 nan 8.150 nan 0.000 0.482 338 A N 0.074 122.884 122.820 -0.017 0.000 1.902 338 A HA 0.114 4.436 4.320 0.003 0.000 0.217 338 A C 2.334 179.854 177.584 -0.106 0.000 1.181 338 A CA 1.840 53.855 52.037 -0.035 0.000 0.623 338 A CB -1.266 17.757 19.000 0.039 0.000 0.818 338 A HN 0.654 nan 8.150 nan 0.000 0.443 339 G N -0.890 107.853 108.800 -0.095 0.000 2.446 339 G HA2 -0.153 3.808 3.960 0.003 0.000 0.217 339 G HA3 -0.153 3.808 3.960 0.003 0.000 0.217 339 G C 1.648 176.453 174.900 -0.158 0.000 1.168 339 G CA 1.304 46.327 45.100 -0.130 0.000 0.771 339 G HN 0.533 nan 8.290 nan 0.000 0.551 340 V N 0.108 119.933 119.914 -0.149 0.000 2.379 340 V HA -0.111 4.011 4.120 0.003 0.000 0.245 340 V C 2.763 178.699 176.094 -0.263 0.000 1.044 340 V CA 2.409 64.606 62.300 -0.171 0.000 1.036 340 V CB -0.242 31.506 31.823 -0.124 0.000 0.664 340 V HN 0.496 nan 8.190 nan 0.000 0.453 341 Q N -0.409 119.201 119.800 -0.317 0.000 2.084 341 Q HA -0.256 4.086 4.340 0.003 0.000 0.202 341 Q C 2.121 177.483 176.000 -1.063 0.000 0.978 341 Q CA 2.231 57.682 55.803 -0.587 0.000 0.844 341 Q CB -0.119 28.346 28.738 -0.455 0.000 0.898 341 Q HN 0.725 nan 8.270 nan 0.000 0.426 342 E N 0.087 119.899 120.200 -0.647 0.000 2.230 342 E HA -0.045 4.307 4.350 0.003 0.000 0.192 342 E C 1.837 178.302 176.600 -0.224 0.000 0.987 342 E CA 0.541 56.693 56.400 -0.414 0.000 0.841 342 E CB 0.047 29.672 29.700 -0.124 0.000 0.783 342 E HN 0.309 nan 8.360 nan 0.000 0.481 343 A N 1.182 123.865 122.820 -0.229 0.000 1.898 343 A HA -0.147 4.174 4.320 0.003 0.000 0.216 343 A C 2.135 179.621 177.584 -0.164 0.000 1.181 343 A CA 0.918 52.863 52.037 -0.154 0.000 0.620 343 A CB -0.463 18.447 19.000 -0.150 0.000 0.819 343 A HN 0.127 nan 8.150 nan 0.000 0.442 344 I N -1.360 119.056 120.570 -0.256 0.000 2.226 344 I HA -0.277 3.895 4.170 0.003 0.000 0.245 344 I C 2.346 178.416 176.117 -0.079 0.000 1.100 344 I CA 1.282 62.448 61.300 -0.223 0.000 1.374 344 I CB -0.454 37.390 38.000 -0.259 0.000 1.057 344 I HN 0.388 nan 8.210 nan 0.000 0.413 345 Y N 0.812 121.085 120.300 -0.045 0.000 2.128 345 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 345 Y C 2.943 178.811 175.900 -0.054 0.000 1.154 345 Y CA 0.955 59.037 58.100 -0.031 0.000 1.149 345 Y CB -1.495 36.955 38.460 -0.017 0.000 0.976 345 Y HN 0.109 nan 8.280 nan 0.000 0.505 346 S N -0.076 115.697 115.700 0.121 0.000 2.368 346 S HA -0.138 4.334 4.470 0.003 0.000 0.225 346 S C 2.044 176.659 174.600 0.024 0.000 1.030 346 S CA 1.075 59.331 58.200 0.093 0.000 0.999 346 S CB -0.549 62.721 63.200 0.118 0.000 0.844 346 S HN 0.177 nan 8.310 nan 0.000 0.459 347 L N 1.482 122.706 121.223 0.001 0.000 2.046 347 L HA 0.036 4.378 4.340 0.003 0.000 0.208 347 L C 2.095 179.015 176.870 0.082 0.000 1.077 347 L CA 1.419 56.258 54.840 -0.001 0.000 0.747 347 L CB -1.175 40.801 42.059 -0.138 0.000 0.896 347 L HN 0.316 nan 8.230 nan 0.000 0.432 348 L N -1.945 119.339 121.223 0.102 0.000 2.093 348 L HA -0.221 4.121 4.340 0.003 0.000 0.208 348 L C 2.513 179.527 176.870 0.241 0.000 1.085 348 L CA 1.045 56.045 54.840 0.267 0.000 0.755 348 L CB -0.332 41.882 42.059 0.257 0.000 0.904 348 L HN 0.267 nan 8.230 nan 0.000 0.435 349 M N -0.872 118.660 119.600 -0.114 0.000 2.117 349 M HA -0.249 4.232 4.480 0.003 0.000 0.262 349 M C 2.325 178.522 176.300 -0.173 0.000 1.065 349 M CA 1.636 56.623 55.300 -0.521 0.000 1.114 349 M CB -0.265 31.850 32.600 -0.808 0.000 1.361 349 M HN 0.274 nan 8.290 nan 0.000 0.408 350 L N 0.004 121.199 121.223 -0.046 0.000 2.017 350 L HA -0.206 4.136 4.340 0.003 0.000 0.208 350 L C 2.555 179.460 176.870 0.059 0.000 1.073 350 L CA 1.595 56.444 54.840 0.016 0.000 0.745 350 L CB -0.483 41.602 42.059 0.043 0.000 0.894 350 L HN 0.314 nan 8.230 nan 0.000 0.432 351 E N -0.550 119.721 120.200 0.118 0.000 2.077 351 E HA -0.200 4.151 4.350 0.003 0.000 0.193 351 E C 1.833 178.372 176.600 -0.100 0.000 0.989 351 E CA 1.203 57.625 56.400 0.036 0.000 0.800 351 E CB -0.066 29.695 29.700 0.102 0.000 0.746 351 E HN 0.618 nan 8.360 nan 0.000 0.452 352 H N -1.208 117.975 119.070 0.190 0.000 2.586 352 H HA 0.202 4.760 4.556 0.003 0.000 0.273 352 H C 0.520 175.988 175.328 0.234 0.000 0.997 352 H CA 0.608 56.786 56.048 0.216 0.000 1.177 352 H CB 0.822 30.752 29.762 0.280 0.000 1.471 352 H HN 0.184 nan 8.280 nan 0.000 0.538 353 G N 2.041 110.987 108.800 0.244 0.000 2.370 353 G HA2 -0.240 3.721 3.960 0.003 0.000 0.295 353 G HA3 -0.240 3.721 3.960 0.003 0.000 0.295 353 G C -0.265 174.777 174.900 0.237 0.000 1.045 353 G CA 0.642 45.834 45.100 0.154 0.000 1.199 353 G HN 0.510 nan 8.290 nan 0.000 0.513 354 F N -1.477 118.457 119.950 -0.026 0.000 2.693 354 F HA 0.814 5.342 4.527 0.003 0.000 0.309 354 F C -0.859 174.842 175.800 -0.166 0.000 1.129 354 F CA -2.206 55.753 58.000 -0.069 0.000 0.948 354 F CB 1.167 40.139 39.000 -0.047 0.000 1.315 354 F HN 0.069 nan 8.300 nan 0.000 0.447 355 I N 2.922 123.347 120.570 -0.241 0.000 2.362 355 I HA 0.610 4.782 4.170 0.003 0.000 0.289 355 I C 0.161 176.166 176.117 -0.187 0.000 0.994 355 I CA -0.988 60.023 61.300 -0.482 0.000 1.158 355 I CB 1.665 39.485 38.000 -0.300 0.000 1.315 355 I HN 0.942 nan 8.210 nan 0.000 0.451 356 A N 9.159 131.784 122.820 -0.326 0.000 2.462 356 A HA 0.496 4.818 4.320 0.003 0.000 0.243 356 A C -2.346 175.246 177.584 0.013 0.000 1.076 356 A CA -1.008 51.033 52.037 0.007 0.000 0.773 356 A CB -0.378 18.601 19.000 -0.035 0.000 1.010 356 A HN 0.412 nan 8.150 nan 0.000 0.493 357 P HA 0.167 nan 4.420 nan 0.000 0.277 357 P C -0.355 176.974 177.300 0.048 0.000 1.240 357 P CA -0.326 62.802 63.100 0.046 0.000 0.798 357 P CB 1.136 32.858 31.700 0.035 0.000 0.979 358 S N 1.752 117.494 115.700 0.070 0.000 2.415 358 S HA 0.394 4.866 4.470 0.003 0.000 0.313 358 S C 0.560 175.191 174.600 0.051 0.000 1.067 358 S CA -0.739 57.508 58.200 0.078 0.000 1.099 358 S CB -1.380 61.914 63.200 0.156 0.000 0.991 358 S HN 0.323 nan 8.310 nan 0.000 0.491 359 I N 1.933 122.513 120.570 0.016 0.000 3.110 359 I HA 0.524 4.696 4.170 0.003 0.000 0.314 359 I C 0.457 176.569 176.117 -0.008 0.000 1.020 359 I CA -0.600 60.702 61.300 0.003 0.000 1.169 359 I CB 0.388 38.381 38.000 -0.012 0.000 1.437 359 I HN 0.499 nan 8.210 nan 0.000 0.595 360 N N 0.963 119.655 118.700 -0.013 0.000 2.800 360 N HA -0.179 4.563 4.740 0.003 0.000 0.250 360 N C -0.426 175.078 175.510 -0.010 0.000 1.078 360 N CA 1.046 54.077 53.050 -0.030 0.000 0.804 360 N CB -1.565 36.877 38.487 -0.076 0.000 1.135 360 N HN 0.648 nan 8.380 nan 0.000 0.565 361 I N 1.381 121.964 120.570 0.021 0.000 2.227 361 I HA 0.039 4.211 4.170 0.003 0.000 0.297 361 I C 1.432 177.576 176.117 0.045 0.000 1.173 361 I CA 0.012 61.339 61.300 0.046 0.000 1.356 361 I CB 0.126 38.172 38.000 0.077 0.000 1.485 361 I HN 0.027 nan 8.210 nan 0.000 0.604 362 E N 3.339 123.569 120.200 0.051 0.000 2.158 362 E HA -0.032 4.320 4.350 0.003 0.000 0.191 362 E C 0.592 177.237 176.600 0.074 0.000 0.982 362 E CA 0.697 57.134 56.400 0.062 0.000 0.823 362 E CB 0.403 30.147 29.700 0.073 0.000 0.766 362 E HN 0.532 nan 8.360 nan 0.000 0.468 363 E N 1.114 121.364 120.200 0.082 0.000 2.302 363 E HA 0.135 4.487 4.350 0.003 0.000 0.263 363 E C -1.301 175.320 176.600 0.034 0.000 0.897 363 E CA -0.345 56.093 56.400 0.064 0.000 0.809 363 E CB 1.154 30.909 29.700 0.091 0.000 1.270 363 E HN -0.016 nan 8.360 nan 0.000 0.410 364 L N 4.289 125.531 121.223 0.032 0.000 2.410 364 L HA 0.143 4.485 4.340 0.003 0.000 0.273 364 L C 0.235 177.114 176.870 0.016 0.000 1.144 364 L CA 0.472 55.332 54.840 0.033 0.000 0.863 364 L CB 0.750 42.822 42.059 0.022 0.000 1.140 364 L HN 0.776 nan 8.230 nan 0.000 0.463 365 D N 3.643 124.061 120.400 0.030 0.000 2.488 365 D HA -0.105 4.537 4.640 0.003 0.000 0.238 365 D C 1.146 177.450 176.300 0.007 0.000 1.138 365 D CA 0.241 54.251 54.000 0.017 0.000 0.873 365 D CB 1.065 41.899 40.800 0.057 0.000 1.183 365 D HN 0.714 nan 8.370 nan 0.000 0.458 366 E N 2.270 122.471 120.200 0.001 0.000 2.160 366 E HA -0.268 4.084 4.350 0.003 0.000 0.195 366 E C 1.186 177.786 176.600 0.000 0.000 0.991 366 E CA 1.126 57.526 56.400 0.000 0.000 0.810 366 E CB -0.154 29.548 29.700 0.002 0.000 0.742 366 E HN 0.556 nan 8.360 nan 0.000 0.466 367 Q N -0.043 119.762 119.800 0.008 0.000 2.482 367 Q HA 0.130 4.471 4.340 0.003 0.000 0.209 367 Q C 1.412 177.404 176.000 -0.014 0.000 0.961 367 Q CA 0.654 56.461 55.803 0.007 0.000 0.945 367 Q CB 0.386 29.139 28.738 0.026 0.000 1.012 367 Q HN 0.446 nan 8.270 nan 0.000 0.515 368 A N 0.442 123.242 122.820 -0.033 0.000 2.348 368 A HA 0.439 4.761 4.320 0.003 0.000 0.224 368 A C 0.827 178.358 177.584 -0.088 0.000 1.227 368 A CA -0.099 51.877 52.037 -0.103 0.000 0.885 368 A CB 0.218 19.128 19.000 -0.150 0.000 0.933 368 A HN 0.247 nan 8.150 nan 0.000 0.506 369 A N -0.813 121.979 122.820 -0.047 0.000 2.462 369 A HA 0.457 4.778 4.320 0.003 0.000 0.243 369 A C 1.561 179.123 177.584 -0.038 0.000 1.076 369 A CA 0.560 52.576 52.037 -0.035 0.000 0.773 369 A CB -0.522 18.467 19.000 -0.018 0.000 1.010 369 A HN 1.909 nan 8.150 nan 0.000 0.493 370 G N 0.381 109.161 108.800 -0.034 0.000 2.143 370 G HA2 -0.194 3.768 3.960 0.003 0.000 0.248 370 G HA3 -0.194 3.768 3.960 0.003 0.000 0.248 370 G C -0.100 174.774 174.900 -0.042 0.000 0.991 370 G CA 0.634 45.716 45.100 -0.030 0.000 0.689 370 G HN 0.810 nan 8.290 nan 0.000 0.522 371 L N -0.378 120.807 121.223 -0.064 0.000 2.330 371 L HA 0.423 4.765 4.340 0.003 0.000 0.271 371 L C 0.822 177.644 176.870 -0.080 0.000 1.013 371 L CA -0.877 53.913 54.840 -0.084 0.000 0.816 371 L CB 1.719 43.704 42.059 -0.124 0.000 1.287 371 L HN 0.196 nan 8.230 nan 0.000 0.435 372 N N 2.947 121.601 118.700 -0.075 0.000 3.050 372 N HA 0.106 4.848 4.740 0.003 0.000 0.289 372 N C -0.662 174.815 175.510 -0.055 0.000 1.209 372 N CA -0.571 52.447 53.050 -0.053 0.000 1.154 372 N CB 0.242 38.705 38.487 -0.040 0.000 1.444 372 N HN 0.347 nan 8.380 nan 0.000 0.529 373 I N 3.374 123.903 120.570 -0.068 0.000 2.406 373 I HA 0.050 4.222 4.170 0.003 0.000 0.293 373 I C 0.433 176.559 176.117 0.015 0.000 1.101 373 I CA -0.294 60.978 61.300 -0.047 0.000 1.334 373 I CB 0.318 38.263 38.000 -0.092 0.000 1.421 373 I HN 0.043 nan 8.210 nan 0.000 0.513 374 V N 7.392 127.336 119.914 0.050 0.000 2.479 374 V HA 0.073 4.195 4.120 0.003 0.000 0.281 374 V C 1.468 177.598 176.094 0.061 0.000 1.031 374 V CA 0.221 62.554 62.300 0.056 0.000 1.038 374 V CB 0.698 32.564 31.823 0.071 0.000 0.981 374 V HN 0.912 nan 8.190 nan 0.000 0.478 375 T N 0.882 115.462 114.554 0.044 0.000 3.010 375 T HA 0.327 4.679 4.350 0.003 0.000 0.257 375 T C 0.246 174.965 174.700 0.032 0.000 1.020 375 T CA -0.260 61.865 62.100 0.042 0.000 0.938 375 T CB 0.278 69.168 68.868 0.037 0.000 1.049 375 T HN 0.602 nan 8.240 nan 0.000 0.522 376 E N 1.315 121.533 120.200 0.030 0.000 2.288 376 E HA 0.509 4.861 4.350 0.003 0.000 0.268 376 E C -0.964 175.658 176.600 0.036 0.000 0.885 376 E CA -0.720 55.695 56.400 0.026 0.000 0.767 376 E CB 1.428 31.139 29.700 0.018 0.000 1.220 376 E HN -0.019 nan 8.360 nan 0.000 0.427 377 T N 1.892 116.470 114.554 0.039 0.000 2.866 377 T HA 0.170 4.522 4.350 0.003 0.000 0.293 377 T C -0.044 174.694 174.700 0.065 0.000 1.005 377 T CA 0.460 62.603 62.100 0.072 0.000 1.162 377 T CB -0.029 68.860 68.868 0.036 0.000 0.968 377 T HN 0.445 nan 8.240 nan 0.000 0.530 378 T N 3.057 117.667 114.554 0.093 0.000 2.881 378 T HA 0.264 4.616 4.350 0.003 0.000 0.291 378 T C -0.882 173.877 174.700 0.099 0.000 0.990 378 T CA -1.124 61.016 62.100 0.067 0.000 0.976 378 T CB 0.793 69.683 68.868 0.036 0.000 0.970 378 T HN 0.385 nan 8.240 nan 0.000 0.438 379 D N 3.722 124.173 120.400 0.085 0.000 2.425 379 D HA 0.339 4.981 4.640 0.003 0.000 0.247 379 D C 0.288 176.625 176.300 0.062 0.000 1.147 379 D CA 0.373 54.431 54.000 0.096 0.000 0.879 379 D CB 0.753 41.589 40.800 0.061 0.000 1.179 379 D HN 0.576 nan 8.370 nan 0.000 0.456 380 R N 1.494 122.031 120.500 0.062 0.000 2.633 380 R HA 0.061 4.403 4.340 0.003 0.000 0.256 380 R C -1.220 175.096 176.300 0.026 0.000 1.131 380 R CA -0.571 55.547 56.100 0.030 0.000 0.994 380 R CB 1.391 31.697 30.300 0.010 0.000 1.261 380 R HN 0.358 nan 8.270 nan 0.000 0.446 381 E N 5.079 125.292 120.200 0.022 0.000 2.265 381 E HA 0.174 4.525 4.350 0.003 0.000 0.272 381 E C -0.805 175.801 176.600 0.010 0.000 1.067 381 E CA -0.066 56.344 56.400 0.018 0.000 0.900 381 E CB 0.572 30.281 29.700 0.015 0.000 1.017 381 E HN 0.341 nan 8.360 nan 0.000 0.431 382 L N 3.334 124.561 121.223 0.006 0.000 2.322 382 L HA 0.414 4.755 4.340 0.003 0.000 0.269 382 L C 0.770 177.648 176.870 0.013 0.000 1.012 382 L CA -0.644 54.200 54.840 0.008 0.000 0.815 382 L CB 1.978 44.035 42.059 -0.005 0.000 1.295 382 L HN 0.563 nan 8.230 nan 0.000 0.438 383 T N -1.867 112.699 114.554 0.019 0.000 3.115 383 T HA 0.104 4.455 4.350 0.003 0.000 0.256 383 T C 0.195 174.910 174.700 0.025 0.000 0.970 383 T CA 0.261 62.371 62.100 0.018 0.000 1.010 383 T CB 0.725 69.602 68.868 0.014 0.000 1.151 383 T HN 0.603 nan 8.240 nan 0.000 0.479 384 T N 3.055 117.628 114.554 0.033 0.000 2.841 384 T HA 0.684 5.036 4.350 0.003 0.000 0.285 384 T C -0.693 174.038 174.700 0.052 0.000 0.991 384 T CA -0.726 61.398 62.100 0.039 0.000 0.966 384 T CB 2.059 70.950 68.868 0.040 0.000 0.962 384 T HN 0.248 nan 8.240 nan 0.000 0.438 385 V N 1.131 121.079 119.914 0.058 0.000 2.864 385 V HA 0.854 4.976 4.120 0.003 0.000 0.314 385 V C -0.579 175.535 176.094 0.033 0.000 1.073 385 V CA -1.211 61.132 62.300 0.072 0.000 0.956 385 V CB 2.103 34.012 31.823 0.142 0.000 1.023 385 V HN 0.981 nan 8.190 nan 0.000 0.435 386 M N 3.064 122.654 119.600 -0.017 0.000 2.465 386 M HA 0.736 5.218 4.480 0.003 0.000 0.316 386 M C -0.913 175.338 176.300 -0.082 0.000 1.121 386 M CA -0.281 55.007 55.300 -0.020 0.000 0.934 386 M CB 2.164 34.783 32.600 0.031 0.000 1.692 386 M HN 0.969 nan 8.290 nan 0.000 0.444 387 S N 3.384 119.045 115.700 -0.065 0.000 2.672 387 S HA 0.559 5.031 4.470 0.003 0.000 0.291 387 S C -1.459 173.050 174.600 -0.152 0.000 1.145 387 S CA -0.793 57.344 58.200 -0.105 0.000 1.013 387 S CB 0.928 64.078 63.200 -0.083 0.000 1.017 387 S HN 0.841 nan 8.310 nan 0.000 0.487 388 N N 2.148 120.709 118.700 -0.232 0.000 2.443 388 N HA 0.554 5.296 4.740 0.003 0.000 0.295 388 N C -1.294 173.849 175.510 -0.613 0.000 1.076 388 N CA -0.380 52.381 53.050 -0.482 0.000 0.919 388 N CB 1.845 39.984 38.487 -0.580 0.000 1.176 388 N HN 0.480 nan 8.380 nan 0.000 0.487 389 S N 1.635 116.831 115.700 -0.841 0.000 2.776 389 S HA 0.490 4.962 4.470 0.003 0.000 0.284 389 S C -1.363 172.788 174.600 -0.749 0.000 1.160 389 S CA -0.603 57.203 58.200 -0.657 0.000 1.051 389 S CB 0.202 63.202 63.200 -0.334 0.000 1.037 389 S HN 0.283 nan 8.310 nan 0.000 0.485 390 F N 1.563 121.052 119.950 -0.769 0.000 2.460 390 F HA 0.724 5.253 4.527 0.003 0.000 0.341 390 F C 0.788 176.260 175.800 -0.547 0.000 1.130 390 F CA -0.936 56.718 58.000 -0.576 0.000 0.962 390 F CB 1.486 40.197 39.000 -0.482 0.000 1.171 390 F HN 0.608 nan 8.300 nan 0.000 0.436 391 G N 1.465 110.252 108.800 -0.022 0.000 2.509 391 G HA2 0.575 4.537 3.960 0.003 0.000 0.328 391 G HA3 0.575 4.537 3.960 0.003 0.000 0.328 391 G C -0.950 174.031 174.900 0.135 0.000 1.194 391 G CA -0.653 44.444 45.100 -0.004 0.000 0.967 391 G HN 0.203 nan 8.290 nan 0.000 0.488 392 F N 0.146 120.201 119.950 0.176 0.000 2.626 392 F HA 0.350 4.879 4.527 0.003 0.000 0.354 392 F C 1.687 177.554 175.800 0.113 0.000 1.168 392 F CA 0.958 59.050 58.000 0.154 0.000 1.368 392 F CB 0.471 39.577 39.000 0.177 0.000 1.092 392 F HN 0.942 nan 8.300 nan 0.000 0.612 393 G N 0.680 109.658 108.800 0.298 0.000 2.136 393 G HA2 0.051 4.013 3.960 0.003 0.000 0.242 393 G HA3 0.051 4.013 3.960 0.003 0.000 0.242 393 G C 0.848 175.826 174.900 0.131 0.000 0.989 393 G CA 0.379 45.579 45.100 0.166 0.000 0.682 393 G HN 1.908 nan 8.290 nan 0.000 0.522 394 G N -1.059 107.829 108.800 0.146 0.000 2.366 394 G HA2 0.071 4.033 3.960 0.003 0.000 0.299 394 G HA3 0.071 4.033 3.960 0.003 0.000 0.299 394 G C 0.351 175.306 174.900 0.091 0.000 1.020 394 G CA 1.376 46.533 45.100 0.094 0.000 1.026 394 G HN 1.965 nan 8.290 nan 0.000 0.512 395 T N 0.378 115.013 114.554 0.135 0.000 2.758 395 T HA 0.562 4.914 4.350 0.003 0.000 0.285 395 T C -0.042 174.800 174.700 0.237 0.000 0.981 395 T CA -0.729 61.476 62.100 0.175 0.000 0.965 395 T CB 0.298 69.281 68.868 0.192 0.000 0.927 395 T HN 0.326 nan 8.240 nan 0.000 0.448 396 N N 3.144 122.000 118.700 0.261 0.000 2.321 396 N HA 0.712 5.454 4.740 0.003 0.000 0.299 396 N C -1.144 174.494 175.510 0.213 0.000 1.048 396 N CA -0.603 52.639 53.050 0.321 0.000 0.836 396 N CB 2.097 40.740 38.487 0.261 0.000 1.269 396 N HN 0.740 nan 8.380 nan 0.000 0.486 397 A N 0.824 123.649 122.820 0.008 0.000 2.449 397 A HA 0.790 5.112 4.320 0.003 0.000 0.302 397 A C -0.788 176.734 177.584 -0.103 0.000 1.048 397 A CA -0.501 51.444 52.037 -0.154 0.000 0.708 397 A CB 1.370 20.026 19.000 -0.573 0.000 1.274 397 A HN 0.463 nan 8.150 nan 0.000 0.410 398 T N 2.110 116.660 114.554 -0.006 0.000 2.921 398 T HA 0.585 4.937 4.350 0.003 0.000 0.297 398 T C -0.922 173.823 174.700 0.076 0.000 1.013 398 T CA -0.244 61.855 62.100 -0.002 0.000 0.990 398 T CB 0.929 69.822 68.868 0.041 0.000 1.023 398 T HN 0.497 nan 8.240 nan 0.000 0.447 399 L N 2.735 123.976 121.223 0.031 0.000 2.341 399 L HA 0.761 5.102 4.340 0.003 0.000 0.278 399 L C -0.747 176.143 176.870 0.034 0.000 1.005 399 L CA -1.135 53.736 54.840 0.052 0.000 0.818 399 L CB 1.944 44.000 42.059 -0.003 0.000 1.259 399 L HN 0.342 nan 8.230 nan 0.000 0.418 400 V N 4.067 124.013 119.914 0.054 0.000 2.448 400 V HA 0.520 4.642 4.120 0.003 0.000 0.295 400 V C -0.109 176.007 176.094 0.036 0.000 1.025 400 V CA -0.359 61.969 62.300 0.047 0.000 0.859 400 V CB 1.770 33.630 31.823 0.062 0.000 0.988 400 V HN 0.717 nan 8.190 nan 0.000 0.431 401 M N 5.169 124.786 119.600 0.029 0.000 2.321 401 M HA 0.646 5.128 4.480 0.003 0.000 0.315 401 M C -0.555 175.761 176.300 0.028 0.000 1.052 401 M CA -0.363 54.950 55.300 0.022 0.000 0.936 401 M CB 2.515 35.123 32.600 0.013 0.000 1.639 401 M HN 0.567 nan 8.290 nan 0.000 0.433 402 R N 1.607 122.121 120.500 0.022 0.000 2.686 402 R HA 0.473 4.815 4.340 0.003 0.000 0.283 402 R C -1.049 175.258 176.300 0.011 0.000 0.978 402 R CA -0.797 55.315 56.100 0.020 0.000 0.897 402 R CB 1.906 32.217 30.300 0.018 0.000 1.192 402 R HN 0.615 nan 8.270 nan 0.000 0.457 403 K N 2.959 123.363 120.400 0.008 0.000 2.485 403 K HA 0.023 4.345 4.320 0.003 0.000 0.277 403 K C 0.224 176.816 176.600 -0.013 0.000 0.990 403 K CA 0.178 56.462 56.287 -0.006 0.000 0.994 403 K CB 0.487 32.983 32.500 -0.007 0.000 0.906 403 K HN 0.428 nan 8.250 nan 0.000 0.488 404 L N 0.000 121.207 121.223 -0.027 0.000 2.949 404 L HA 0.000 4.342 4.340 0.003 0.000 0.249 404 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 404 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502