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 1j4b_1_A DATA FIRST_RESID 26 DATA SEQUENCE AAATGSRVTV VLGAQWGDEG KGKVVDLLAT DADIVSRCQG GNNAGHTVVV DATA SEQUENCE DGKEYDFHLL PSGIINTKAV SFIGNGVVIH LPGLFEEAEK NEKKGLKDWE DATA SEQUENCE KRLIISDRAH LVFDFHQAVD GLQEVQRQAQ EGKNIGTTKK GIGPTYSSKA DATA SEQUENCE ARTGLRICDL LSDFDEFSAR FKNLAHQHQS MFPTLEIDVE GQLKRLKGFA DATA SEQUENCE ERIRPMVRDG VYFMYEALHG PPKKVLVEGA NAALLDIDFG TYPFVTSSNC DATA SEQUENCE TVGGVCTGLG IPPQNIGDVY GVVKAYTTRV GIGAFPTEQI NEIGDLLQNR DATA SEQUENCE GHEWGVTTGR KRRCGWLDLM ILRYAHMVNG FTALALTKLD ILDVLSEIKV DATA SEQUENCE GISYKLNGKR IPYFPANQEI LQKVEVEYET LPGWKADTTG ARKWEDLPPQ DATA SEQUENCE AQSYVRFVEN HMGVAVKWVG VGKSRESMIQ LF 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.556 177.584 -0.046 0.000 1.274 26 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 26 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 27 A N 0.027 122.827 122.820 -0.033 0.000 2.072 27 A HA 0.450 4.774 4.320 0.008 0.000 0.216 27 A C 1.950 179.520 177.584 -0.023 0.000 1.156 27 A CA 2.257 54.274 52.037 -0.033 0.000 0.701 27 A CB -0.488 18.499 19.000 -0.022 0.000 0.816 27 A HN 2.140 nan 8.150 nan 0.000 0.458 28 A N -1.169 121.646 122.820 -0.007 0.000 1.911 28 A HA 0.090 4.415 4.320 0.008 0.000 0.212 28 A C 2.201 179.809 177.584 0.041 0.000 1.189 28 A CA 1.762 53.815 52.037 0.027 0.000 0.639 28 A CB -0.987 18.031 19.000 0.030 0.000 0.839 28 A HN 0.325 nan 8.150 nan 0.000 0.449 29 T N -0.303 114.248 114.554 -0.006 0.000 2.665 29 T HA 0.273 4.627 4.350 0.008 0.000 0.268 29 T C 1.335 175.911 174.700 -0.207 0.000 1.035 29 T CA 1.955 64.032 62.100 -0.037 0.000 1.151 29 T CB -0.648 68.187 68.868 -0.055 0.000 0.862 29 T HN 1.590 nan 8.240 nan 0.000 0.438 30 G N 0.279 108.932 108.800 -0.245 0.000 2.451 30 G HA2 -0.118 3.847 3.960 0.008 0.000 0.208 30 G HA3 -0.118 3.847 3.960 0.008 0.000 0.208 30 G C -0.376 174.348 174.900 -0.293 0.000 1.248 30 G CA -0.341 44.510 45.100 -0.415 0.000 0.989 30 G HN 0.472 nan 8.290 nan 0.000 0.559 31 S N 0.444 115.953 115.700 -0.318 0.000 2.586 31 S HA 0.631 5.106 4.470 0.008 0.000 0.274 31 S C 0.374 174.866 174.600 -0.179 0.000 1.281 31 S CA -0.394 57.682 58.200 -0.207 0.000 1.035 31 S CB 1.144 64.229 63.200 -0.192 0.000 0.962 31 S HN 0.646 nan 8.310 nan 0.000 0.512 32 R N 1.356 121.784 120.500 -0.120 0.000 2.295 32 R HA 0.419 4.763 4.340 0.008 0.000 0.324 32 R C -0.540 175.716 176.300 -0.073 0.000 0.968 32 R CA -0.589 55.456 56.100 -0.092 0.000 0.837 32 R CB 1.215 31.472 30.300 -0.073 0.000 1.133 32 R HN 0.388 nan 8.270 nan 0.000 0.450 33 V N 2.679 122.555 119.914 -0.063 0.000 3.139 33 V HA -0.003 4.122 4.120 0.008 0.000 0.307 33 V C 0.159 176.230 176.094 -0.038 0.000 1.095 33 V CA 0.822 63.097 62.300 -0.041 0.000 1.160 33 V CB 1.517 33.327 31.823 -0.022 0.000 1.003 33 V HN 0.752 nan 8.190 nan 0.000 0.489 34 T N 4.898 119.439 114.554 -0.022 0.000 2.797 34 T HA 0.617 4.972 4.350 0.008 0.000 0.279 34 T C -0.647 174.046 174.700 -0.013 0.000 0.991 34 T CA -0.315 61.763 62.100 -0.038 0.000 0.979 34 T CB 1.428 70.304 68.868 0.014 0.000 0.943 34 T HN 0.503 nan 8.240 nan 0.000 0.444 35 V N 2.972 122.858 119.914 -0.047 0.000 2.769 35 V HA 0.686 4.811 4.120 0.008 0.000 0.312 35 V C -0.481 175.653 176.094 0.067 0.000 1.061 35 V CA -0.869 61.441 62.300 0.017 0.000 0.931 35 V CB 2.169 34.007 31.823 0.024 0.000 1.010 35 V HN 0.657 nan 8.190 nan 0.000 0.433 36 V N 4.761 124.731 119.914 0.094 0.000 2.483 36 V HA 0.602 4.726 4.120 0.008 0.000 0.297 36 V C -0.566 175.579 176.094 0.085 0.000 1.027 36 V CA -0.310 62.058 62.300 0.113 0.000 0.855 36 V CB 1.551 33.408 31.823 0.058 0.000 0.995 36 V HN 0.671 nan 8.190 nan 0.000 0.424 37 L N 3.306 124.594 121.223 0.109 0.000 2.409 37 L HA 0.773 5.118 4.340 0.008 0.000 0.262 37 L C 0.603 177.525 176.870 0.086 0.000 0.992 37 L CA -0.751 54.165 54.840 0.126 0.000 0.817 37 L CB 2.220 44.420 42.059 0.236 0.000 1.350 37 L HN 0.717 nan 8.230 nan 0.000 0.411 38 G N 0.153 108.999 108.800 0.076 0.000 2.403 38 G HA2 0.439 4.404 3.960 0.008 0.000 0.259 38 G HA3 0.439 4.404 3.960 0.008 0.000 0.259 38 G C 0.523 175.482 174.900 0.099 0.000 1.244 38 G CA 0.280 45.410 45.100 0.049 0.000 0.849 38 G HN 0.834 nan 8.290 nan 0.000 0.532 39 A N 1.996 124.853 122.820 0.061 0.000 2.220 39 A HA 0.286 4.611 4.320 0.008 0.000 0.211 39 A C 1.450 179.049 177.584 0.025 0.000 1.176 39 A CA 0.765 52.878 52.037 0.127 0.000 0.834 39 A CB 0.217 19.258 19.000 0.068 0.000 0.868 39 A HN 0.660 nan 8.150 nan 0.000 0.488 40 Q N -2.342 117.450 119.800 -0.014 0.000 3.081 40 Q HA 0.242 4.586 4.340 0.008 0.000 0.207 40 Q C 0.096 176.033 176.000 -0.105 0.000 1.170 40 Q CA -0.592 55.152 55.803 -0.098 0.000 0.327 40 Q CB 0.275 29.016 28.738 0.004 0.000 5.799 40 Q HN 0.603 nan 8.270 nan 0.000 0.306 41 W N 1.162 122.469 121.300 0.013 0.000 3.194 41 W HA 0.436 5.100 4.660 0.006 0.000 0.408 41 W C 0.091 176.611 176.519 0.003 0.000 1.072 41 W CA 1.024 58.371 57.345 0.003 0.000 1.953 41 W CB 0.104 29.528 29.460 -0.060 0.000 1.091 41 W HN 0.737 nan 8.180 nan 0.000 0.699 42 G N 1.254 110.160 108.800 0.177 0.000 2.631 42 G HA2 -0.225 3.739 3.960 0.008 0.000 0.504 42 G HA3 -0.225 3.739 3.960 0.008 0.000 0.504 42 G C 0.099 175.041 174.900 0.070 0.000 1.306 42 G CA -0.425 44.742 45.100 0.111 0.000 0.897 42 G HN 0.101 nan 8.290 nan 0.000 0.520 43 D N -1.024 119.399 120.400 0.038 0.000 2.955 43 D HA -0.167 4.478 4.640 0.008 0.000 0.226 43 D C 1.220 177.505 176.300 -0.025 0.000 1.178 43 D CA 1.729 55.735 54.000 0.009 0.000 0.808 43 D CB -0.744 40.066 40.800 0.018 0.000 1.099 43 D HN 0.733 nan 8.370 nan 0.000 0.421 44 E N -0.094 120.088 120.200 -0.029 0.000 2.347 44 E HA 0.213 4.568 4.350 0.008 0.000 0.196 44 E C 1.692 178.248 176.600 -0.072 0.000 1.008 44 E CA 0.963 57.326 56.400 -0.062 0.000 0.852 44 E CB -0.005 29.665 29.700 -0.050 0.000 0.783 44 E HN 0.499 nan 8.360 nan 0.000 0.505 45 G N 1.612 110.372 108.800 -0.066 0.000 2.207 45 G HA2 -0.340 3.625 3.960 0.008 0.000 0.216 45 G HA3 -0.340 3.625 3.960 0.008 0.000 0.216 45 G C 0.737 175.568 174.900 -0.115 0.000 1.053 45 G CA 0.409 45.463 45.100 -0.075 0.000 0.764 45 G HN 0.395 nan 8.290 nan 0.000 0.495 46 K N -0.384 119.940 120.400 -0.127 0.000 2.504 46 K HA 0.197 4.521 4.320 0.008 0.000 0.195 46 K C 2.170 178.631 176.600 -0.231 0.000 1.036 46 K CA 1.123 57.315 56.287 -0.158 0.000 0.984 46 K CB -0.071 32.362 32.500 -0.112 0.000 0.788 46 K HN 0.518 nan 8.250 nan 0.000 0.488 47 G N 1.729 110.338 108.800 -0.318 0.000 2.484 47 G HA2 -0.162 3.803 3.960 0.008 0.000 0.218 47 G HA3 -0.162 3.803 3.960 0.008 0.000 0.218 47 G C 1.150 175.891 174.900 -0.266 0.000 1.130 47 G CA 0.180 44.927 45.100 -0.588 0.000 0.784 47 G HN 0.289 nan 8.290 nan 0.000 0.543 48 K N -0.077 120.222 120.400 -0.169 0.000 2.296 48 K HA 0.129 4.453 4.320 0.008 0.000 0.200 48 K C 2.308 178.757 176.600 -0.251 0.000 1.048 48 K CA 0.335 56.543 56.287 -0.131 0.000 0.966 48 K CB 0.211 32.644 32.500 -0.112 0.000 0.754 48 K HN 0.227 nan 8.250 nan 0.000 0.466 49 V N -0.041 119.678 119.914 -0.324 0.000 2.379 49 V HA -0.154 3.971 4.120 0.008 0.000 0.243 49 V C 2.071 177.952 176.094 -0.355 0.000 1.035 49 V CA 1.062 63.057 62.300 -0.508 0.000 1.035 49 V CB -0.251 31.266 31.823 -0.511 0.000 0.673 49 V HN -0.005 nan 8.190 nan 0.000 0.457 50 V N 0.674 120.452 119.914 -0.227 0.000 2.282 50 V HA -0.308 3.816 4.120 0.008 0.000 0.249 50 V C 2.357 178.397 176.094 -0.089 0.000 1.057 50 V CA 2.417 64.637 62.300 -0.133 0.000 1.032 50 V CB -0.800 30.949 31.823 -0.122 0.000 0.645 50 V HN 0.529 nan 8.190 nan 0.000 0.447 51 D N -0.200 120.167 120.400 -0.056 0.000 2.123 51 D HA -0.161 4.483 4.640 0.008 0.000 0.196 51 D C 1.953 178.224 176.300 -0.049 0.000 0.992 51 D CA 1.237 55.243 54.000 0.011 0.000 0.833 51 D CB -0.416 40.433 40.800 0.082 0.000 0.954 51 D HN 0.348 nan 8.370 nan 0.000 0.455 52 L N 0.473 121.614 121.223 -0.137 0.000 2.046 52 L HA -0.105 4.240 4.340 0.008 0.000 0.208 52 L C 2.031 178.832 176.870 -0.115 0.000 1.077 52 L CA 1.515 56.258 54.840 -0.163 0.000 0.747 52 L CB -0.512 41.344 42.059 -0.339 0.000 0.896 52 L HN 0.041 nan 8.230 nan 0.000 0.432 53 L N -0.952 120.192 121.223 -0.132 0.000 2.270 53 L HA 0.028 4.373 4.340 0.008 0.000 0.210 53 L C 2.500 179.367 176.870 -0.005 0.000 1.104 53 L CA 0.699 55.512 54.840 -0.045 0.000 0.804 53 L CB -0.785 41.259 42.059 -0.025 0.000 0.937 53 L HN 0.314 nan 8.230 nan 0.000 0.450 54 A N -0.262 122.549 122.820 -0.014 0.000 2.125 54 A HA -0.150 4.174 4.320 0.008 0.000 0.219 54 A C 2.271 179.860 177.584 0.008 0.000 1.156 54 A CA 1.801 53.838 52.037 0.001 0.000 0.671 54 A CB -0.688 18.310 19.000 -0.003 0.000 0.794 54 A HN 0.336 nan 8.150 nan 0.000 0.459 55 T N 1.235 115.794 114.554 0.008 0.000 2.580 55 T HA -0.159 4.195 4.350 0.008 0.000 0.265 55 T C 1.260 175.971 174.700 0.019 0.000 1.063 55 T CA 1.772 63.881 62.100 0.015 0.000 1.170 55 T CB -0.390 68.487 68.868 0.015 0.000 0.863 55 T HN 0.853 nan 8.240 nan 0.000 0.418 56 D N 0.872 121.285 120.400 0.022 0.000 2.587 56 D HA 0.409 5.054 4.640 0.008 0.000 0.233 56 D C -0.120 176.193 176.300 0.022 0.000 1.213 56 D CA -0.311 53.702 54.000 0.023 0.000 0.827 56 D CB -0.427 40.388 40.800 0.026 0.000 1.006 56 D HN 0.332 nan 8.370 nan 0.000 0.490 57 A N 0.183 123.015 122.820 0.021 0.000 2.306 57 A HA 0.347 4.671 4.320 0.008 0.000 0.314 57 A C 0.732 178.326 177.584 0.017 0.000 1.164 57 A CA -0.646 51.403 52.037 0.020 0.000 0.822 57 A CB 0.954 19.968 19.000 0.023 0.000 1.130 57 A HN 0.004 nan 8.150 nan 0.000 0.496 58 D N 0.875 121.282 120.400 0.011 0.000 2.183 58 D HA 0.097 4.742 4.640 0.008 0.000 0.205 58 D C 0.184 176.502 176.300 0.030 0.000 0.962 58 D CA 1.522 55.528 54.000 0.011 0.000 0.849 58 D CB 0.238 41.031 40.800 -0.011 0.000 0.978 58 D HN 0.548 nan 8.370 nan 0.000 0.488 59 I N 1.043 121.634 120.570 0.034 0.000 2.569 59 I HA 0.231 4.405 4.170 0.008 0.000 0.290 59 I C -0.915 175.245 176.117 0.071 0.000 1.088 59 I CA -0.814 60.530 61.300 0.073 0.000 1.047 59 I CB 3.007 41.054 38.000 0.079 0.000 1.237 59 I HN -0.386 nan 8.210 nan 0.000 0.421 60 V N 4.398 124.363 119.914 0.084 0.000 2.604 60 V HA 0.737 4.862 4.120 0.008 0.000 0.305 60 V C -0.120 176.034 176.094 0.100 0.000 1.043 60 V CA -0.345 61.993 62.300 0.062 0.000 0.888 60 V CB 1.810 33.640 31.823 0.013 0.000 0.995 60 V HN 0.951 nan 8.190 nan 0.000 0.429 61 S N 4.483 120.246 115.700 0.104 0.000 2.688 61 S HA 0.801 5.275 4.470 0.008 0.000 0.275 61 S C -1.101 173.544 174.600 0.074 0.000 1.175 61 S CA -1.246 57.034 58.200 0.134 0.000 0.818 61 S CB 2.416 65.800 63.200 0.306 0.000 1.157 61 S HN 0.615 nan 8.310 nan 0.000 0.482 62 R N -0.567 119.962 120.500 0.049 0.000 2.686 62 R HA 0.607 4.952 4.340 0.008 0.000 0.283 62 R C -0.087 176.232 176.300 0.032 0.000 0.978 62 R CA -0.556 55.559 56.100 0.025 0.000 0.897 62 R CB 1.669 31.960 30.300 -0.013 0.000 1.192 62 R HN 0.973 nan 8.270 nan 0.000 0.457 63 C N -1.187 118.145 119.300 0.054 0.000 3.364 63 C HA 0.341 4.805 4.460 0.008 0.000 0.340 63 C C -0.003 175.027 174.990 0.067 0.000 1.336 63 C CA -0.354 58.706 59.018 0.070 0.000 1.778 63 C CB 0.355 28.153 27.740 0.096 0.000 2.398 63 C HN 0.514 nan 8.230 nan 0.000 0.667 64 Q N 0.437 120.277 119.800 0.066 0.000 2.379 64 Q HA 0.413 4.757 4.340 0.008 0.000 0.278 64 Q C 0.621 176.673 176.000 0.086 0.000 1.068 64 Q CA 0.301 56.161 55.803 0.095 0.000 0.816 64 Q CB 1.751 30.548 28.738 0.098 0.000 1.387 64 Q HN 0.274 nan 8.270 nan 0.000 0.413 65 G N 0.752 109.620 108.800 0.114 0.000 2.464 65 G HA2 0.195 4.160 3.960 0.008 0.000 0.214 65 G HA3 0.195 4.160 3.960 0.008 0.000 0.214 65 G C 0.717 175.675 174.900 0.097 0.000 1.218 65 G CA 1.287 46.436 45.100 0.082 0.000 0.794 65 G HN 1.015 nan 8.290 nan 0.000 0.542 66 G N 0.062 108.943 108.800 0.134 0.000 2.545 66 G HA2 -0.305 3.660 3.960 0.008 0.000 0.240 66 G HA3 -0.305 3.660 3.960 0.008 0.000 0.240 66 G C 0.693 175.659 174.900 0.110 0.000 1.172 66 G CA 0.669 45.838 45.100 0.115 0.000 0.949 66 G HN 0.694 nan 8.290 nan 0.000 0.574 67 N N 1.267 120.025 118.700 0.097 0.000 2.299 67 N HA 0.114 4.858 4.740 0.008 0.000 0.187 67 N C 1.126 176.690 175.510 0.091 0.000 1.099 67 N CA 1.005 54.109 53.050 0.090 0.000 0.867 67 N CB -0.076 38.466 38.487 0.092 0.000 0.974 67 N HN 0.707 nan 8.380 nan 0.000 0.477 68 N N -1.206 117.553 118.700 0.098 0.000 2.800 68 N HA -0.200 4.544 4.740 0.008 0.000 0.250 68 N C -0.548 175.089 175.510 0.212 0.000 1.078 68 N CA 0.695 53.820 53.050 0.125 0.000 0.804 68 N CB -1.475 37.065 38.487 0.088 0.000 1.135 68 N HN 0.416 nan 8.380 nan 0.000 0.565 69 A N -0.404 122.508 122.820 0.154 0.000 2.567 69 A HA 0.477 4.801 4.320 0.008 0.000 0.236 69 A C 1.219 178.835 177.584 0.053 0.000 1.088 69 A CA 0.810 52.932 52.037 0.142 0.000 0.776 69 A CB -0.032 19.020 19.000 0.087 0.000 1.033 69 A HN 0.485 nan 8.150 nan 0.000 0.513 70 G N -1.364 107.364 108.800 -0.119 0.000 2.471 70 G HA2 0.542 4.507 3.960 0.008 0.000 0.332 70 G HA3 0.542 4.507 3.960 0.008 0.000 0.332 70 G C -0.993 173.841 174.900 -0.109 0.000 1.176 70 G CA -0.259 44.532 45.100 -0.514 0.000 0.949 70 G HN 1.140 nan 8.290 nan 0.000 0.488 71 H N -0.974 117.986 119.070 -0.183 0.000 2.759 71 H HA 0.594 5.154 4.556 0.008 0.000 0.354 71 H C -0.825 174.481 175.328 -0.038 0.000 1.074 71 H CA -0.500 55.521 56.048 -0.045 0.000 1.226 71 H CB 1.787 31.571 29.762 0.036 0.000 1.648 71 H HN 0.379 nan 8.280 nan 0.000 0.529 72 T N 5.598 119.944 114.554 -0.346 0.000 2.749 72 T HA 0.465 4.820 4.350 0.008 0.000 0.287 72 T C -0.619 173.772 174.700 -0.516 0.000 0.970 72 T CA -0.552 61.316 62.100 -0.387 0.000 0.980 72 T CB 0.505 69.269 68.868 -0.174 0.000 0.924 72 T HN 0.359 nan 8.240 nan 0.000 0.456 73 V N 4.431 124.125 119.914 -0.366 0.000 2.495 73 V HA 0.624 4.748 4.120 0.008 0.000 0.298 73 V C -0.030 176.068 176.094 0.007 0.000 1.031 73 V CA -0.995 61.228 62.300 -0.128 0.000 0.871 73 V CB 1.749 33.627 31.823 0.092 0.000 0.988 73 V HN 0.777 nan 8.190 nan 0.000 0.432 74 V N 2.794 122.721 119.914 0.021 0.000 2.417 74 V HA 0.893 5.017 4.120 0.008 0.000 0.291 74 V C -0.643 175.492 176.094 0.068 0.000 1.024 74 V CA -0.617 61.692 62.300 0.014 0.000 0.861 74 V CB 1.583 33.391 31.823 -0.026 0.000 0.985 74 V HN 0.547 nan 8.190 nan 0.000 0.436 75 V N 4.005 123.974 119.914 0.091 0.000 2.524 75 V HA 0.506 4.631 4.120 0.008 0.000 0.297 75 V C -0.579 175.558 176.094 0.072 0.000 1.035 75 V CA -0.492 61.877 62.300 0.115 0.000 0.867 75 V CB 1.229 33.178 31.823 0.211 0.000 1.004 75 V HN 1.029 nan 8.190 nan 0.000 0.426 76 D N 4.068 124.495 120.400 0.044 0.000 2.746 76 D HA -0.185 4.460 4.640 0.008 0.000 0.241 76 D C 1.352 177.649 176.300 -0.005 0.000 1.140 76 D CA 1.537 55.553 54.000 0.026 0.000 0.707 76 D CB -1.051 39.775 40.800 0.044 0.000 1.034 76 D HN 1.478 nan 8.370 nan 0.000 0.423 77 G N -0.201 108.587 108.800 -0.019 0.000 2.382 77 G HA2 -0.416 3.549 3.960 0.008 0.000 0.259 77 G HA3 -0.416 3.549 3.960 0.008 0.000 0.259 77 G C 0.446 175.294 174.900 -0.088 0.000 1.009 77 G CA 1.105 46.180 45.100 -0.041 0.000 0.625 77 G HN 0.531 nan 8.290 nan 0.000 0.541 78 K N 1.156 121.483 120.400 -0.122 0.000 2.249 78 K HA 0.466 4.790 4.320 0.008 0.000 0.280 78 K C -0.031 176.340 176.600 -0.382 0.000 1.033 78 K CA -0.194 55.931 56.287 -0.269 0.000 0.946 78 K CB 1.327 33.634 32.500 -0.321 0.000 1.005 78 K HN 0.394 nan 8.250 nan 0.000 0.469 79 E N 3.255 123.185 120.200 -0.451 0.000 2.165 79 E HA 0.174 4.529 4.350 0.008 0.000 0.266 79 E C -1.355 174.909 176.600 -0.560 0.000 0.889 79 E CA -0.653 55.509 56.400 -0.396 0.000 0.756 79 E CB 0.693 30.257 29.700 -0.226 0.000 1.131 79 E HN 0.354 nan 8.360 nan 0.000 0.411 80 Y N 2.065 122.194 120.300 -0.286 0.000 2.419 80 Y HA 0.338 4.892 4.550 0.007 0.000 0.328 80 Y C -0.116 175.346 175.900 -0.730 0.000 1.162 80 Y CA -0.849 56.926 58.100 -0.542 0.000 1.174 80 Y CB 1.503 39.547 38.460 -0.692 0.000 1.228 80 Y HN 0.501 nan 8.280 nan 0.000 0.473 81 D N 1.609 121.637 120.400 -0.621 0.000 2.469 81 D HA 0.382 5.027 4.640 0.008 0.000 0.251 81 D C -1.755 174.237 176.300 -0.513 0.000 1.173 81 D CA -0.302 53.410 54.000 -0.480 0.000 0.882 81 D CB 0.304 40.995 40.800 -0.181 0.000 1.129 81 D HN 0.138 nan 8.370 nan 0.000 0.549 82 F N 2.363 122.249 119.950 -0.107 0.000 2.443 82 F HA 0.449 4.980 4.527 0.007 0.000 0.335 82 F C 1.355 177.021 175.800 -0.223 0.000 1.104 82 F CA -0.613 57.331 58.000 -0.093 0.000 1.013 82 F CB 1.667 40.632 39.000 -0.059 0.000 1.136 82 F HN 0.476 nan 8.300 nan 0.000 0.470 83 H N 1.111 120.290 119.070 0.182 0.000 2.067 83 H HA 0.165 4.725 4.556 0.007 0.000 0.220 83 H C 1.307 176.669 175.328 0.057 0.000 0.883 83 H CA 0.438 56.544 56.048 0.096 0.000 1.042 83 H CB 0.457 30.248 29.762 0.048 0.000 1.305 83 H HN 0.507 nan 8.280 nan 0.000 0.430 84 L N 1.246 122.562 121.223 0.155 0.000 2.286 84 L HA 0.238 4.583 4.340 0.008 0.000 0.203 84 L C 0.482 177.340 176.870 -0.019 0.000 1.068 84 L CA 0.802 55.663 54.840 0.035 0.000 0.811 84 L CB -0.125 41.920 42.059 -0.023 0.000 0.989 84 L HN -0.015 nan 8.230 nan 0.000 0.467 85 L N 1.538 122.746 121.223 -0.025 0.000 2.456 85 L HA 0.179 4.523 4.340 0.008 0.000 0.272 85 L C -1.947 174.814 176.870 -0.180 0.000 1.189 85 L CA -1.725 53.045 54.840 -0.117 0.000 0.846 85 L CB -0.218 41.750 42.059 -0.153 0.000 1.111 85 L HN 0.001 nan 8.230 nan 0.000 0.475 86 P HA 0.062 nan 4.420 nan 0.000 0.268 86 P C 0.116 177.172 177.300 -0.406 0.000 1.205 86 P CA 0.019 63.004 63.100 -0.192 0.000 0.771 86 P CB 0.813 32.446 31.700 -0.111 0.000 0.858 87 S N 2.019 117.553 115.700 -0.277 0.000 2.474 87 S HA -0.069 4.406 4.470 0.008 0.000 0.235 87 S C 1.961 176.387 174.600 -0.290 0.000 0.997 87 S CA 1.267 59.273 58.200 -0.323 0.000 0.949 87 S CB -0.704 62.619 63.200 0.205 0.000 0.766 87 S HN 0.731 nan 8.310 nan 0.000 0.517 88 G N 0.755 109.440 108.800 -0.191 0.000 2.956 88 G HA2 0.051 4.015 3.960 0.008 0.000 0.207 88 G HA3 0.051 4.015 3.960 0.008 0.000 0.207 88 G C 0.954 175.763 174.900 -0.151 0.000 1.162 88 G CA -0.250 44.780 45.100 -0.116 0.000 0.796 88 G HN 0.531 nan 8.290 nan 0.000 0.527 89 I N 0.527 120.919 120.570 -0.296 0.000 3.334 89 I HA -0.001 4.174 4.170 0.008 0.000 0.282 89 I C 1.690 177.697 176.117 -0.183 0.000 1.313 89 I CA 0.057 61.215 61.300 -0.237 0.000 1.396 89 I CB 0.136 37.938 38.000 -0.329 0.000 1.054 89 I HN 0.040 nan 8.210 nan 0.000 0.495 90 I N 0.426 120.895 120.570 -0.168 0.000 2.353 90 I HA -0.139 4.035 4.170 0.008 0.000 0.248 90 I C 1.239 177.338 176.117 -0.029 0.000 1.119 90 I CA 0.762 62.012 61.300 -0.082 0.000 1.417 90 I CB -1.389 36.616 38.000 0.009 0.000 1.078 90 I HN 0.275 nan 8.210 nan 0.000 0.421 91 N N 2.301 120.987 118.700 -0.023 0.000 2.406 91 N HA -0.061 4.684 4.740 0.008 0.000 0.265 91 N C 1.205 176.719 175.510 0.005 0.000 1.203 91 N CA 0.447 53.498 53.050 0.001 0.000 0.945 91 N CB 0.767 39.255 38.487 0.002 0.000 1.165 91 N HN 0.255 nan 8.380 nan 0.000 0.485 92 T N 0.694 115.258 114.554 0.017 0.000 3.118 92 T HA 0.080 4.435 4.350 0.008 0.000 0.260 92 T C 1.034 175.749 174.700 0.025 0.000 1.139 92 T CA 0.702 62.817 62.100 0.025 0.000 1.085 92 T CB 0.115 69.002 68.868 0.033 0.000 0.934 92 T HN 0.176 nan 8.240 nan 0.000 0.518 93 K N 1.010 121.423 120.400 0.023 0.000 2.372 93 K HA 0.635 4.959 4.320 0.008 0.000 0.200 93 K C 0.403 177.018 176.600 0.024 0.000 1.022 93 K CA -0.100 56.200 56.287 0.023 0.000 1.125 93 K CB 0.578 33.091 32.500 0.020 0.000 0.855 93 K HN 0.577 nan 8.250 nan 0.000 0.524 94 A N -0.619 122.217 122.820 0.026 0.000 2.387 94 A HA 0.741 5.066 4.320 0.008 0.000 0.298 94 A C -1.077 176.535 177.584 0.047 0.000 1.165 94 A CA -0.662 51.395 52.037 0.033 0.000 0.814 94 A CB 1.397 20.412 19.000 0.025 0.000 1.357 94 A HN -0.090 nan 8.150 nan 0.000 0.443 95 V N 0.952 120.908 119.914 0.071 0.000 2.459 95 V HA 0.493 4.618 4.120 0.008 0.000 0.295 95 V C 0.008 176.169 176.094 0.111 0.000 1.029 95 V CA -0.402 61.960 62.300 0.103 0.000 0.874 95 V CB 1.639 33.565 31.823 0.171 0.000 0.985 95 V HN 0.809 nan 8.190 nan 0.000 0.438 96 S N 4.832 120.585 115.700 0.088 0.000 2.480 96 S HA 0.684 5.158 4.470 0.008 0.000 0.286 96 S C -0.842 173.842 174.600 0.139 0.000 1.180 96 S CA -0.274 57.973 58.200 0.078 0.000 1.075 96 S CB 0.791 63.994 63.200 0.006 0.000 0.996 96 S HN 0.554 nan 8.310 nan 0.000 0.487 97 F N 4.103 124.035 119.950 -0.030 0.000 2.540 97 F HA 0.595 5.127 4.527 0.008 0.000 0.317 97 F C -1.351 174.426 175.800 -0.039 0.000 1.104 97 F CA -1.177 56.785 58.000 -0.064 0.000 0.913 97 F CB 0.817 39.821 39.000 0.008 0.000 1.170 97 F HN 0.304 nan 8.300 nan 0.000 0.450 98 I N 5.093 125.205 120.570 -0.764 0.000 2.339 98 I HA 0.366 4.541 4.170 0.008 0.000 0.290 98 I C 0.735 176.275 176.117 -0.960 0.000 0.994 98 I CA -0.420 60.520 61.300 -0.601 0.000 1.191 98 I CB 0.723 38.501 38.000 -0.371 0.000 1.343 98 I HN 0.711 nan 8.210 nan 0.000 0.458 99 G N 4.231 112.718 108.800 -0.521 0.000 2.599 99 G HA2 0.127 4.092 3.960 0.008 0.000 0.264 99 G HA3 0.127 4.092 3.960 0.008 0.000 0.264 99 G C 0.832 175.652 174.900 -0.133 0.000 1.200 99 G CA -0.409 44.525 45.100 -0.278 0.000 0.896 99 G HN 0.785 nan 8.290 nan 0.000 0.536 100 N N -0.875 117.827 118.700 0.003 0.000 2.289 100 N HA -0.034 4.711 4.740 0.008 0.000 0.184 100 N C 1.838 177.392 175.510 0.073 0.000 1.016 100 N CA 1.303 54.382 53.050 0.048 0.000 0.872 100 N CB -0.056 38.496 38.487 0.108 0.000 0.973 100 N HN 0.500 nan 8.380 nan 0.000 0.433 101 G N -0.345 108.501 108.800 0.077 0.000 2.956 101 G HA2 0.141 4.106 3.960 0.008 0.000 0.207 101 G HA3 0.141 4.106 3.960 0.008 0.000 0.207 101 G C -0.238 174.717 174.900 0.091 0.000 1.162 101 G CA -0.160 45.003 45.100 0.106 0.000 0.796 101 G HN 0.180 nan 8.290 nan 0.000 0.527 102 V N 1.036 120.962 119.914 0.019 0.000 2.483 102 V HA 0.413 4.538 4.120 0.008 0.000 0.295 102 V C 0.219 176.260 176.094 -0.089 0.000 1.035 102 V CA -1.013 61.272 62.300 -0.026 0.000 0.896 102 V CB 1.806 33.591 31.823 -0.064 0.000 0.986 102 V HN 0.156 nan 8.190 nan 0.000 0.447 103 V N 4.229 124.041 119.914 -0.171 0.000 2.407 103 V HA 0.779 4.903 4.120 0.008 0.000 0.278 103 V C -0.377 175.612 176.094 -0.174 0.000 1.037 103 V CA -0.485 61.669 62.300 -0.244 0.000 0.900 103 V CB 1.033 32.571 31.823 -0.475 0.000 0.983 103 V HN 0.828 nan 8.190 nan 0.000 0.459 104 I N 1.402 121.878 120.570 -0.157 0.000 2.569 104 I HA 0.556 4.730 4.170 0.008 0.000 0.296 104 I C -0.461 175.595 176.117 -0.102 0.000 1.028 104 I CA -0.570 60.650 61.300 -0.132 0.000 1.082 104 I CB 1.896 39.804 38.000 -0.153 0.000 1.264 104 I HN 0.889 nan 8.210 nan 0.000 0.429 105 H N 6.874 125.824 119.070 -0.199 0.000 2.623 105 H HA 0.306 4.867 4.556 0.008 0.000 0.299 105 H C 0.193 175.375 175.328 -0.242 0.000 1.052 105 H CA -0.878 55.058 56.048 -0.187 0.000 1.231 105 H CB 1.281 30.962 29.762 -0.135 0.000 1.389 105 H HN 0.707 nan 8.280 nan 0.000 0.469 106 L N 6.875 127.826 121.223 -0.453 0.000 1.997 106 L HA -0.158 4.187 4.340 0.008 0.000 0.216 106 L C -0.533 175.860 176.870 -0.795 0.000 1.074 106 L CA 1.817 56.221 54.840 -0.726 0.000 0.763 106 L CB -2.186 39.208 42.059 -1.110 0.000 0.890 106 L HN 0.634 nan 8.230 nan 0.000 0.434 107 P HA -0.109 nan 4.420 nan 0.000 0.216 107 P C 1.717 178.897 177.300 -0.200 0.000 1.153 107 P CA 1.759 64.666 63.100 -0.321 0.000 0.848 107 P CB -0.178 31.395 31.700 -0.211 0.000 0.787 108 G N 0.784 109.408 108.800 -0.293 0.000 2.446 108 G HA2 -0.268 3.697 3.960 0.008 0.000 0.217 108 G HA3 -0.268 3.697 3.960 0.008 0.000 0.217 108 G C 1.566 176.406 174.900 -0.100 0.000 1.168 108 G CA 0.856 45.941 45.100 -0.025 0.000 0.771 108 G HN 0.229 nan 8.290 nan 0.000 0.551 109 L N -0.188 120.906 121.223 -0.215 0.000 1.970 109 L HA 0.064 4.409 4.340 0.008 0.000 0.212 109 L C 2.607 179.282 176.870 -0.326 0.000 1.071 109 L CA 1.775 56.419 54.840 -0.326 0.000 0.751 109 L CB -0.856 40.882 42.059 -0.534 0.000 0.889 109 L HN 0.199 nan 8.230 nan 0.000 0.432 110 F N 0.240 120.143 119.950 -0.077 0.000 2.216 110 F HA -0.157 4.375 4.527 0.008 0.000 0.300 110 F C 2.622 178.415 175.800 -0.011 0.000 1.085 110 F CA 1.559 59.566 58.000 0.011 0.000 1.326 110 F CB -0.713 38.379 39.000 0.153 0.000 1.027 110 F HN 0.335 nan 8.300 nan 0.000 0.497 111 E N 0.403 120.688 120.200 0.140 0.000 2.110 111 E HA -0.256 4.099 4.350 0.008 0.000 0.193 111 E C 2.186 178.795 176.600 0.015 0.000 0.988 111 E CA 1.327 57.777 56.400 0.083 0.000 0.804 111 E CB -0.135 29.600 29.700 0.059 0.000 0.745 111 E HN 0.570 nan 8.360 nan 0.000 0.458 112 E N -0.286 119.892 120.200 -0.037 0.000 2.076 112 E HA -0.126 4.228 4.350 0.008 0.000 0.190 112 E C 1.932 178.446 176.600 -0.143 0.000 0.979 112 E CA 0.770 57.136 56.400 -0.057 0.000 0.807 112 E CB -0.071 29.607 29.700 -0.038 0.000 0.761 112 E HN 0.309 nan 8.360 nan 0.000 0.454 113 A N 1.387 124.029 122.820 -0.296 0.000 1.873 113 A HA -0.199 4.125 4.320 0.008 0.000 0.215 113 A C 1.936 179.267 177.584 -0.422 0.000 1.186 113 A CA 1.568 53.194 52.037 -0.685 0.000 0.616 113 A CB -0.501 17.724 19.000 -1.291 0.000 0.823 113 A HN 0.300 nan 8.150 nan 0.000 0.442 114 E N -0.311 119.838 120.200 -0.086 0.000 2.051 114 E HA -0.231 4.124 4.350 0.008 0.000 0.192 114 E C 2.100 178.720 176.600 0.033 0.000 0.991 114 E CA 1.379 57.821 56.400 0.071 0.000 0.799 114 E CB -0.206 29.577 29.700 0.138 0.000 0.748 114 E HN 0.646 nan 8.360 nan 0.000 0.449 115 K N 0.895 121.300 120.400 0.007 0.000 2.034 115 K HA -0.228 4.096 4.320 0.008 0.000 0.214 115 K C 1.867 178.479 176.600 0.021 0.000 1.051 115 K CA 1.667 57.961 56.287 0.011 0.000 0.931 115 K CB -0.037 32.461 32.500 -0.003 0.000 0.715 115 K HN 0.035 nan 8.250 nan 0.000 0.446 116 N N 0.710 119.413 118.700 0.005 0.000 2.331 116 N HA -0.145 4.600 4.740 0.008 0.000 0.180 116 N C 1.631 177.231 175.510 0.150 0.000 1.019 116 N CA 0.822 53.937 53.050 0.109 0.000 0.881 116 N CB 0.009 38.544 38.487 0.079 0.000 0.972 116 N HN 0.400 nan 8.380 nan 0.000 0.435 117 E N 1.332 121.569 120.200 0.062 0.000 2.077 117 E HA -0.123 4.232 4.350 0.008 0.000 0.193 117 E C 0.978 177.678 176.600 0.167 0.000 0.989 117 E CA 1.040 57.540 56.400 0.167 0.000 0.800 117 E CB 0.159 30.010 29.700 0.252 0.000 0.746 117 E HN 0.263 nan 8.360 nan 0.000 0.452 118 K N -0.046 120.426 120.400 0.119 0.000 2.525 118 K HA -0.012 4.313 4.320 0.008 0.000 0.192 118 K C 1.453 178.096 176.600 0.073 0.000 1.029 118 K CA 0.396 56.737 56.287 0.089 0.000 1.029 118 K CB 0.241 32.778 32.500 0.061 0.000 0.814 118 K HN -0.025 nan 8.250 nan 0.000 0.503 119 K N -0.834 119.630 120.400 0.106 0.000 2.355 119 K HA 0.079 4.403 4.320 0.008 0.000 0.198 119 K C 0.829 177.492 176.600 0.106 0.000 1.039 119 K CA 0.460 56.770 56.287 0.040 0.000 1.075 119 K CB 1.229 33.689 32.500 -0.067 0.000 0.870 119 K HN 0.287 nan 8.250 nan 0.000 0.540 120 G N 1.075 110.018 108.800 0.239 0.000 2.485 120 G HA2 -0.175 3.789 3.960 0.008 0.000 0.181 120 G HA3 -0.175 3.789 3.960 0.008 0.000 0.181 120 G C -0.360 174.727 174.900 0.311 0.000 0.999 120 G CA -0.619 44.640 45.100 0.265 0.000 0.721 120 G HN 0.117 nan 8.290 nan 0.000 0.486 121 L N 2.828 124.253 121.223 0.338 0.000 2.415 121 L HA 0.538 4.882 4.340 0.008 0.000 0.269 121 L C 0.304 177.321 176.870 0.245 0.000 1.244 121 L CA -0.292 54.638 54.840 0.150 0.000 1.113 121 L CB -0.226 41.806 42.059 -0.044 0.000 1.352 121 L HN -0.035 nan 8.230 nan 0.000 0.433 122 K N 2.130 122.657 120.400 0.212 0.000 2.098 122 K HA 0.267 4.592 4.320 0.008 0.000 0.258 122 K C 0.203 176.903 176.600 0.166 0.000 0.973 122 K CA -0.383 56.032 56.287 0.214 0.000 0.898 122 K CB 1.167 33.751 32.500 0.140 0.000 1.057 122 K HN 0.420 nan 8.250 nan 0.000 0.447 123 D N 0.463 120.918 120.400 0.091 0.000 3.041 123 D HA -0.185 4.459 4.640 0.008 0.000 0.220 123 D C 1.205 177.481 176.300 -0.040 0.000 1.157 123 D CA 0.848 54.833 54.000 -0.025 0.000 0.876 123 D CB -1.052 39.752 40.800 0.007 0.000 1.107 123 D HN 0.765 nan 8.370 nan 0.000 0.422 124 W N 1.612 122.924 121.300 0.019 0.000 2.363 124 W HA -0.153 4.512 4.660 0.008 0.000 0.296 124 W C 1.590 178.115 176.519 0.010 0.000 1.212 124 W CA 1.363 58.709 57.345 0.003 0.000 1.260 124 W CB -0.876 28.586 29.460 0.005 0.000 1.131 124 W HN 0.142 nan 8.180 nan 0.000 0.530 125 E N 1.831 121.333 120.200 -1.162 0.000 2.401 125 E HA -0.210 4.144 4.350 0.008 0.000 0.199 125 E C 1.247 177.619 176.600 -0.379 0.000 1.023 125 E CA 1.238 57.039 56.400 -0.998 0.000 0.859 125 E CB -0.488 28.521 29.700 -1.151 0.000 0.780 125 E HN 0.168 nan 8.360 nan 0.000 0.523 126 K N 0.672 120.921 120.400 -0.252 0.000 2.361 126 K HA 0.065 4.389 4.320 0.008 0.000 0.196 126 K C 1.552 178.124 176.600 -0.046 0.000 1.039 126 K CA 0.718 56.933 56.287 -0.119 0.000 1.001 126 K CB 0.263 32.712 32.500 -0.086 0.000 0.795 126 K HN 0.324 nan 8.250 nan 0.000 0.495 127 R N -0.469 120.021 120.500 -0.016 0.000 2.572 127 R HA 0.278 4.622 4.340 0.008 0.000 0.370 127 R C -0.471 175.857 176.300 0.047 0.000 1.005 127 R CA -0.383 55.734 56.100 0.028 0.000 1.146 127 R CB -0.025 30.299 30.300 0.041 0.000 1.390 127 R HN -0.100 nan 8.270 nan 0.000 0.553 128 L N 1.461 122.710 121.223 0.043 0.000 2.307 128 L HA 0.560 4.905 4.340 0.008 0.000 0.284 128 L C -1.225 175.646 176.870 0.002 0.000 1.023 128 L CA -0.950 53.925 54.840 0.059 0.000 0.810 128 L CB 1.437 43.597 42.059 0.168 0.000 1.231 128 L HN 0.022 nan 8.230 nan 0.000 0.423 129 I N 6.107 126.662 120.570 -0.024 0.000 2.466 129 I HA 0.449 4.623 4.170 0.008 0.000 0.289 129 I C -0.836 175.191 176.117 -0.150 0.000 1.026 129 I CA -0.251 61.004 61.300 -0.075 0.000 1.078 129 I CB 1.832 39.714 38.000 -0.198 0.000 1.249 129 I HN 0.344 nan 8.210 nan 0.000 0.429 130 I N 4.067 124.543 120.570 -0.156 0.000 2.354 130 I HA 0.308 4.482 4.170 0.008 0.000 0.292 130 I C 0.552 176.555 176.117 -0.191 0.000 0.989 130 I CA -0.614 60.538 61.300 -0.246 0.000 1.188 130 I CB 1.448 39.355 38.000 -0.155 0.000 1.342 130 I HN 0.488 nan 8.210 nan 0.000 0.457 131 S N 4.186 119.702 115.700 -0.307 0.000 2.516 131 S HA 0.008 4.482 4.470 0.008 0.000 0.282 131 S C 1.222 175.805 174.600 -0.029 0.000 1.286 131 S CA -0.467 57.693 58.200 -0.067 0.000 1.066 131 S CB 0.249 63.419 63.200 -0.049 0.000 0.884 131 S HN 0.641 nan 8.310 nan 0.000 0.491 132 D N 4.498 124.916 120.400 0.030 0.000 2.384 132 D HA -0.128 4.517 4.640 0.008 0.000 0.222 132 D C 1.298 177.604 176.300 0.010 0.000 0.976 132 D CA 0.747 54.757 54.000 0.016 0.000 0.915 132 D CB -0.122 40.699 40.800 0.035 0.000 0.896 132 D HN 0.559 nan 8.370 nan 0.000 0.523 133 R N -0.227 120.290 120.500 0.030 0.000 2.334 133 R HA 0.349 4.694 4.340 0.008 0.000 0.220 133 R C 0.320 176.632 176.300 0.021 0.000 0.917 133 R CA 0.032 56.151 56.100 0.033 0.000 1.073 133 R CB 0.383 30.731 30.300 0.081 0.000 1.056 133 R HN 0.129 nan 8.270 nan 0.000 0.506 134 A N 0.656 123.469 122.820 -0.012 0.000 2.401 134 A HA 0.149 4.473 4.320 0.008 0.000 0.259 134 A C -0.535 177.026 177.584 -0.037 0.000 1.103 134 A CA -0.241 51.791 52.037 -0.008 0.000 0.789 134 A CB 0.179 19.138 19.000 -0.069 0.000 1.035 134 A HN 0.276 nan 8.150 nan 0.000 0.491 135 H N 1.114 120.135 119.070 -0.082 0.000 2.615 135 H HA 0.289 4.850 4.556 0.008 0.000 0.363 135 H C -0.485 174.730 175.328 -0.189 0.000 1.148 135 H CA 0.288 56.273 56.048 -0.105 0.000 1.401 135 H CB 0.891 30.575 29.762 -0.130 0.000 1.461 135 H HN 0.501 nan 8.280 nan 0.000 0.588 136 L N 2.593 123.715 121.223 -0.168 0.000 2.289 136 L HA 0.198 4.543 4.340 0.008 0.000 0.285 136 L C -0.060 176.471 176.870 -0.566 0.000 1.049 136 L CA -0.805 53.794 54.840 -0.400 0.000 0.804 136 L CB 1.542 43.251 42.059 -0.583 0.000 1.195 136 L HN 0.226 nan 8.230 nan 0.000 0.428 137 V N 3.999 123.691 119.914 -0.370 0.000 2.353 137 V HA 0.228 4.353 4.120 0.008 0.000 0.264 137 V C 0.054 176.061 176.094 -0.145 0.000 1.049 137 V CA -0.227 61.939 62.300 -0.222 0.000 0.896 137 V CB 0.145 31.859 31.823 -0.182 0.000 1.025 137 V HN 0.335 nan 8.190 nan 0.000 0.475 138 F N 2.370 122.335 119.950 0.025 0.000 2.370 138 F HA 0.341 4.872 4.527 0.008 0.000 0.324 138 F C 1.646 177.249 175.800 -0.327 0.000 1.116 138 F CA -0.913 56.940 58.000 -0.244 0.000 1.123 138 F CB 0.435 38.947 39.000 -0.813 0.000 1.238 138 F HN 0.449 nan 8.300 nan 0.000 0.536 139 D N 1.101 121.610 120.400 0.181 0.000 2.133 139 D HA -0.250 4.395 4.640 0.008 0.000 0.195 139 D C 2.024 178.329 176.300 0.008 0.000 0.997 139 D CA 1.914 56.011 54.000 0.163 0.000 0.840 139 D CB -0.377 40.599 40.800 0.293 0.000 0.947 139 D HN 0.548 nan 8.370 nan 0.000 0.452 140 F N -0.516 119.435 119.950 0.001 0.000 2.502 140 F HA 0.061 4.593 4.527 0.008 0.000 0.298 140 F C 2.074 177.740 175.800 -0.222 0.000 1.111 140 F CA 0.681 58.592 58.000 -0.148 0.000 1.445 140 F CB -1.091 37.763 39.000 -0.244 0.000 1.081 140 F HN 0.066 nan 8.300 nan 0.000 0.558 141 H N 0.174 118.971 119.070 -0.455 0.000 2.395 141 H HA -0.040 4.521 4.556 0.008 0.000 0.299 141 H C 1.982 177.168 175.328 -0.237 0.000 1.070 141 H CA 1.325 57.162 56.048 -0.352 0.000 1.356 141 H CB 0.022 29.558 29.762 -0.377 0.000 1.401 141 H HN 0.398 nan 8.280 nan 0.000 0.524 142 Q N 0.078 119.814 119.800 -0.108 0.000 2.172 142 Q HA -0.044 4.301 4.340 0.008 0.000 0.200 142 Q C 2.497 178.448 176.000 -0.081 0.000 0.964 142 Q CA 0.716 56.442 55.803 -0.128 0.000 0.855 142 Q CB 0.143 28.766 28.738 -0.191 0.000 0.918 142 Q HN 0.438 nan 8.270 nan 0.000 0.444 143 A N 1.254 124.041 122.820 -0.055 0.000 1.835 143 A HA -0.160 4.165 4.320 0.008 0.000 0.215 143 A C 2.383 179.908 177.584 -0.098 0.000 1.199 143 A CA 1.792 53.806 52.037 -0.039 0.000 0.615 143 A CB -1.179 17.829 19.000 0.013 0.000 0.838 143 A HN 0.314 nan 8.150 nan 0.000 0.444 144 V N -1.217 118.595 119.914 -0.170 0.000 2.568 144 V HA -0.254 3.871 4.120 0.008 0.000 0.253 144 V C 1.909 177.844 176.094 -0.265 0.000 1.072 144 V CA 2.950 65.023 62.300 -0.378 0.000 1.084 144 V CB -0.980 30.471 31.823 -0.621 0.000 0.676 144 V HN 0.511 nan 8.190 nan 0.000 0.469 145 D N 1.918 122.229 120.400 -0.148 0.000 2.103 145 D HA 0.018 4.662 4.640 0.008 0.000 0.199 145 D C 1.922 178.183 176.300 -0.065 0.000 0.978 145 D CA 1.646 55.592 54.000 -0.090 0.000 0.829 145 D CB -0.692 40.064 40.800 -0.073 0.000 0.981 145 D HN 0.551 nan 8.370 nan 0.000 0.464 146 G N -0.457 108.307 108.800 -0.061 0.000 3.374 146 G HA2 0.196 4.161 3.960 0.008 0.000 0.252 146 G HA3 0.196 4.161 3.960 0.008 0.000 0.252 146 G C 0.759 175.642 174.900 -0.029 0.000 1.326 146 G CA 0.026 45.105 45.100 -0.035 0.000 1.133 146 G HN 0.294 nan 8.290 nan 0.000 0.528 147 L N -2.065 119.132 121.223 -0.044 0.000 2.860 147 L HA 0.312 4.657 4.340 0.008 0.000 0.251 147 L C 2.223 179.100 176.870 0.012 0.000 1.041 147 L CA 0.759 55.586 54.840 -0.022 0.000 0.985 147 L CB -0.103 41.921 42.059 -0.059 0.000 1.656 147 L HN 0.140 nan 8.230 nan 0.000 0.526 148 Q N -0.249 119.546 119.800 -0.009 0.000 2.123 148 Q HA -0.185 4.159 4.340 0.008 0.000 0.199 148 Q C 1.642 177.672 176.000 0.050 0.000 0.966 148 Q CA 1.428 57.265 55.803 0.057 0.000 0.845 148 Q CB 0.127 28.900 28.738 0.058 0.000 0.907 148 Q HN 0.387 nan 8.270 nan 0.000 0.439 149 E N 0.557 120.772 120.200 0.026 0.000 2.114 149 E HA -0.191 4.164 4.350 0.008 0.000 0.199 149 E C 1.739 178.358 176.600 0.033 0.000 1.008 149 E CA 1.301 57.717 56.400 0.027 0.000 0.810 149 E CB -0.106 29.604 29.700 0.016 0.000 0.739 149 E HN 0.123 nan 8.360 nan 0.000 0.456 150 V N 0.328 120.261 119.914 0.033 0.000 2.221 150 V HA -0.273 3.852 4.120 0.008 0.000 0.240 150 V C 2.536 178.656 176.094 0.044 0.000 1.041 150 V CA 2.211 64.532 62.300 0.035 0.000 0.991 150 V CB -0.900 30.944 31.823 0.034 0.000 0.634 150 V HN 0.385 nan 8.190 nan 0.000 0.450 151 Q N -0.148 119.687 119.800 0.058 0.000 2.248 151 Q HA -0.286 4.058 4.340 0.008 0.000 0.208 151 Q C 2.374 178.409 176.000 0.059 0.000 0.984 151 Q CA 1.914 57.756 55.803 0.065 0.000 0.875 151 Q CB -0.125 28.669 28.738 0.094 0.000 0.910 151 Q HN 0.521 nan 8.270 nan 0.000 0.433 152 R N -0.528 120.008 120.500 0.059 0.000 2.119 152 R HA -0.084 4.260 4.340 0.008 0.000 0.222 152 R C 2.049 178.373 176.300 0.041 0.000 1.088 152 R CA 1.186 57.316 56.100 0.051 0.000 0.984 152 R CB 0.168 30.498 30.300 0.050 0.000 0.884 152 R HN 0.320 nan 8.270 nan 0.000 0.447 153 Q N -0.295 119.528 119.800 0.038 0.000 2.451 153 Q HA 0.229 4.573 4.340 0.008 0.000 0.189 153 Q C 0.127 176.145 176.000 0.030 0.000 0.862 153 Q CA 0.829 56.652 55.803 0.034 0.000 0.786 153 Q CB 0.487 29.245 28.738 0.033 0.000 1.295 153 Q HN 0.180 nan 8.270 nan 0.000 0.580 154 A N 0.248 123.085 122.820 0.027 0.000 6.225 154 A HA -0.355 3.969 4.320 0.008 0.000 0.246 154 A C 0.841 178.438 177.584 0.020 0.000 2.218 154 A CA 1.447 53.498 52.037 0.023 0.000 0.703 154 A CB -1.899 17.116 19.000 0.025 0.000 0.991 154 A HN 0.744 nan 8.150 nan 0.000 0.360 155 Q N -0.557 119.253 119.800 0.018 0.000 2.440 155 Q HA -0.324 4.020 4.340 0.008 0.000 0.228 155 Q C 0.766 176.776 176.000 0.015 0.000 1.100 155 Q CA 2.699 58.512 55.803 0.015 0.000 0.991 155 Q CB -0.403 28.344 28.738 0.015 0.000 1.027 155 Q HN 1.226 nan 8.270 nan 0.000 0.528 156 E N -1.094 119.117 120.200 0.018 0.000 4.071 156 E HA 0.319 4.674 4.350 0.008 0.000 0.230 156 E C 0.084 176.699 176.600 0.025 0.000 1.138 156 E CA 0.504 56.916 56.400 0.019 0.000 1.388 156 E CB -0.026 29.684 29.700 0.016 0.000 1.220 156 E HN 0.300 nan 8.360 nan 0.000 0.404 157 G N 1.661 110.479 108.800 0.029 0.000 2.803 157 G HA2 0.251 4.216 3.960 0.008 0.000 0.177 157 G HA3 0.251 4.216 3.960 0.008 0.000 0.177 157 G C -0.219 174.710 174.900 0.049 0.000 1.629 157 G CA -0.311 44.810 45.100 0.036 0.000 1.077 157 G HN 0.030 nan 8.290 nan 0.000 0.556 158 K N 0.984 121.421 120.400 0.061 0.000 2.762 158 K HA 0.216 4.541 4.320 0.008 0.000 0.180 158 K C -0.694 175.976 176.600 0.117 0.000 1.067 158 K CA -0.421 55.929 56.287 0.105 0.000 0.973 158 K CB 0.462 33.033 32.500 0.119 0.000 1.290 158 K HN 0.508 nan 8.250 nan 0.000 0.604 159 N N 1.907 120.657 118.700 0.084 0.000 2.453 159 N HA -0.080 4.664 4.740 0.008 0.000 0.302 159 N C 0.508 176.082 175.510 0.105 0.000 1.241 159 N CA 0.184 53.276 53.050 0.071 0.000 1.129 159 N CB -0.338 38.172 38.487 0.039 0.000 1.482 159 N HN 0.447 nan 8.380 nan 0.000 0.494 160 I N 0.425 121.086 120.570 0.152 0.000 2.399 160 I HA -0.203 3.971 4.170 0.008 0.000 0.254 160 I C 1.507 177.702 176.117 0.131 0.000 1.146 160 I CA 1.155 62.593 61.300 0.229 0.000 1.412 160 I CB -0.673 37.397 38.000 0.117 0.000 1.076 160 I HN 0.772 nan 8.210 nan 0.000 0.432 161 G N 1.542 110.386 108.800 0.073 0.000 2.325 161 G HA2 -0.199 3.765 3.960 0.008 0.000 0.248 161 G HA3 -0.199 3.765 3.960 0.008 0.000 0.248 161 G C 0.165 175.090 174.900 0.042 0.000 1.108 161 G CA -0.050 45.078 45.100 0.046 0.000 0.881 161 G HN 0.221 nan 8.290 nan 0.000 0.494 162 T N 2.288 116.863 114.554 0.035 0.000 2.833 162 T HA 0.294 4.648 4.350 0.008 0.000 0.254 162 T C 1.247 175.957 174.700 0.017 0.000 0.972 162 T CA 1.013 63.129 62.100 0.026 0.000 1.246 162 T CB -0.043 68.836 68.868 0.018 0.000 0.949 162 T HN 0.543 nan 8.240 nan 0.000 0.567 163 T N 4.844 119.412 114.554 0.023 0.000 2.609 163 T HA -0.062 4.292 4.350 0.008 0.000 0.257 163 T C 1.004 175.699 174.700 -0.008 0.000 1.032 163 T CA 0.138 62.246 62.100 0.014 0.000 1.244 163 T CB -0.106 68.778 68.868 0.026 0.000 1.003 163 T HN 0.388 nan 8.240 nan 0.000 0.507 164 K N 3.468 123.858 120.400 -0.016 0.000 2.972 164 K HA 0.004 4.329 4.320 0.008 0.000 0.257 164 K C 1.323 177.884 176.600 -0.065 0.000 1.118 164 K CA 0.255 56.520 56.287 -0.037 0.000 1.142 164 K CB 0.066 32.548 32.500 -0.030 0.000 1.252 164 K HN 0.295 nan 8.250 nan 0.000 0.266 165 K N -0.567 119.788 120.400 -0.075 0.000 2.374 165 K HA 0.119 4.444 4.320 0.008 0.000 0.202 165 K C 0.910 177.410 176.600 -0.168 0.000 1.040 165 K CA 0.496 56.712 56.287 -0.119 0.000 1.085 165 K CB 1.118 33.570 32.500 -0.080 0.000 0.873 165 K HN 0.497 nan 8.250 nan 0.000 0.539 166 G N 2.375 111.098 108.800 -0.129 0.000 2.153 166 G HA2 -0.251 3.714 3.960 0.008 0.000 0.252 166 G HA3 -0.251 3.714 3.960 0.008 0.000 0.252 166 G C 0.916 175.718 174.900 -0.164 0.000 0.994 166 G CA 0.383 45.399 45.100 -0.140 0.000 0.698 166 G HN 0.200 nan 8.290 nan 0.000 0.521 167 I N 0.919 121.418 120.570 -0.118 0.000 2.179 167 I HA -0.078 4.096 4.170 0.008 0.000 0.242 167 I C 2.921 179.017 176.117 -0.035 0.000 1.088 167 I CA 2.099 63.334 61.300 -0.108 0.000 1.357 167 I CB -1.775 36.230 38.000 0.008 0.000 1.051 167 I HN 0.258 nan 8.210 nan 0.000 0.409 168 G N 1.802 110.625 108.800 0.038 0.000 2.404 168 G HA2 -0.151 3.814 3.960 0.008 0.000 0.215 168 G HA3 -0.151 3.814 3.960 0.008 0.000 0.215 168 G C -0.361 174.555 174.900 0.025 0.000 1.174 168 G CA 0.532 45.689 45.100 0.094 0.000 0.780 168 G HN 0.304 nan 8.290 nan 0.000 0.537 169 P HA -0.116 nan 4.420 nan 0.000 0.216 169 P C 2.132 179.254 177.300 -0.297 0.000 1.153 169 P CA 2.053 65.118 63.100 -0.058 0.000 0.858 169 P CB -0.134 31.545 31.700 -0.035 0.000 0.789 170 T N -2.706 111.477 114.554 -0.619 0.000 2.904 170 T HA -0.153 4.202 4.350 0.008 0.000 0.267 170 T C 1.560 176.034 174.700 -0.376 0.000 1.059 170 T CA 0.917 62.508 62.100 -0.849 0.000 1.137 170 T CB -0.820 67.577 68.868 -0.784 0.000 0.879 170 T HN -0.079 nan 8.240 nan 0.000 0.467 171 Y N 1.467 121.631 120.300 -0.226 0.000 2.421 171 Y HA 0.094 4.649 4.550 0.008 0.000 0.292 171 Y C 2.979 178.812 175.900 -0.113 0.000 1.136 171 Y CA 0.755 58.755 58.100 -0.167 0.000 1.255 171 Y CB -0.311 38.083 38.460 -0.111 0.000 0.991 171 Y HN 0.263 nan 8.280 nan 0.000 0.552 172 S N -1.375 114.377 115.700 0.087 0.000 2.406 172 S HA -0.112 4.362 4.470 0.008 0.000 0.224 172 S C 2.207 176.863 174.600 0.093 0.000 1.030 172 S CA 1.048 59.302 58.200 0.091 0.000 0.958 172 S CB -0.184 63.087 63.200 0.118 0.000 0.811 172 S HN 0.365 nan 8.310 nan 0.000 0.489 173 S N 1.772 117.535 115.700 0.104 0.000 2.368 173 S HA -0.103 4.372 4.470 0.008 0.000 0.225 173 S C 1.826 176.504 174.600 0.129 0.000 1.030 173 S CA 1.129 59.439 58.200 0.183 0.000 0.999 173 S CB -0.220 63.172 63.200 0.320 0.000 0.844 173 S HN 0.481 nan 8.310 nan 0.000 0.459 174 K N 1.536 121.939 120.400 0.006 0.000 2.032 174 K HA -0.125 4.199 4.320 0.008 0.000 0.209 174 K C 2.281 178.889 176.600 0.014 0.000 1.048 174 K CA 1.301 57.518 56.287 -0.118 0.000 0.927 174 K CB -0.407 31.831 32.500 -0.436 0.000 0.712 174 K HN 0.297 nan 8.250 nan 0.000 0.441 175 A N 1.013 123.849 122.820 0.026 0.000 1.883 175 A HA -0.123 4.202 4.320 0.008 0.000 0.217 175 A C 2.257 179.872 177.584 0.052 0.000 1.186 175 A CA 2.006 54.065 52.037 0.036 0.000 0.624 175 A CB -0.867 18.153 19.000 0.034 0.000 0.822 175 A HN 0.495 nan 8.150 nan 0.000 0.444 176 A N -1.628 121.232 122.820 0.068 0.000 2.239 176 A HA 0.176 4.501 4.320 0.008 0.000 0.209 176 A C 1.272 178.905 177.584 0.082 0.000 1.171 176 A CA 1.032 53.110 52.037 0.068 0.000 0.768 176 A CB -0.429 18.613 19.000 0.070 0.000 0.790 176 A HN 0.560 nan 8.150 nan 0.000 0.478 177 R N -2.603 117.960 120.500 0.105 0.000 4.000 177 R HA -0.154 4.191 4.340 0.008 0.000 0.348 177 R C 0.948 177.333 176.300 0.141 0.000 1.204 177 R CA 1.291 57.468 56.100 0.129 0.000 0.987 177 R CB -2.787 27.569 30.300 0.093 0.000 1.446 177 R HN 0.408 nan 8.270 nan 0.000 0.555 178 T N -0.953 113.690 114.554 0.148 0.000 3.145 178 T HA 0.347 4.702 4.350 0.008 0.000 0.255 178 T C 0.794 175.628 174.700 0.224 0.000 1.039 178 T CA 0.378 62.566 62.100 0.147 0.000 0.928 178 T CB 0.169 69.097 68.868 0.100 0.000 1.029 178 T HN 0.480 nan 8.240 nan 0.000 0.554 179 G N 0.666 109.641 108.800 0.292 0.000 2.531 179 G HA2 0.679 4.644 3.960 0.008 0.000 0.313 179 G HA3 0.679 4.644 3.960 0.008 0.000 0.313 179 G C -1.078 174.029 174.900 0.345 0.000 1.238 179 G CA -0.661 44.676 45.100 0.395 0.000 0.994 179 G HN 0.434 nan 8.290 nan 0.000 0.493 180 L N -0.821 120.633 121.223 0.386 0.000 2.323 180 L HA 0.701 5.045 4.340 0.008 0.000 0.265 180 L C 0.172 177.075 176.870 0.054 0.000 1.012 180 L CA -0.951 54.081 54.840 0.321 0.000 0.820 180 L CB 2.377 44.853 42.059 0.696 0.000 1.334 180 L HN 0.498 nan 8.230 nan 0.000 0.427 181 R N 0.265 120.772 120.500 0.012 0.000 2.888 181 R HA 0.440 4.785 4.340 0.008 0.000 0.264 181 R C 0.497 176.798 176.300 0.002 0.000 1.045 181 R CA -0.987 55.041 56.100 -0.120 0.000 0.962 181 R CB 1.489 31.628 30.300 -0.268 0.000 1.210 181 R HN 0.343 nan 8.270 nan 0.000 0.479 182 I N 1.242 121.791 120.570 -0.034 0.000 2.145 182 I HA -0.407 3.768 4.170 0.008 0.000 0.244 182 I C 2.598 178.704 176.117 -0.018 0.000 1.075 182 I CA 1.826 63.113 61.300 -0.023 0.000 1.332 182 I CB -0.528 37.452 38.000 -0.033 0.000 1.033 182 I HN 0.831 nan 8.210 nan 0.000 0.410 183 C N -0.173 119.123 119.300 -0.007 0.000 2.411 183 C HA -0.166 4.299 4.460 0.008 0.000 0.279 183 C C 2.253 177.255 174.990 0.020 0.000 1.288 183 C CA 0.699 59.723 59.018 0.009 0.000 1.764 183 C CB -1.413 26.339 27.740 0.021 0.000 1.974 183 C HN 0.495 nan 8.230 nan 0.000 0.498 184 D N 0.824 121.251 120.400 0.045 0.000 2.162 184 D HA -0.045 4.599 4.640 0.008 0.000 0.203 184 D C 2.229 178.504 176.300 -0.041 0.000 0.967 184 D CA 0.831 54.898 54.000 0.110 0.000 0.840 184 D CB -0.469 40.488 40.800 0.262 0.000 0.972 184 D HN 0.538 nan 8.370 nan 0.000 0.482 185 L N 0.506 121.569 121.223 -0.267 0.000 2.191 185 L HA -0.144 4.201 4.340 0.008 0.000 0.212 185 L C 1.721 178.423 176.870 -0.281 0.000 1.103 185 L CA 0.770 55.167 54.840 -0.739 0.000 0.769 185 L CB 0.074 41.875 42.059 -0.430 0.000 0.908 185 L HN -0.002 nan 8.230 nan 0.000 0.438 186 L N -1.046 120.110 121.223 -0.111 0.000 2.446 186 L HA 0.064 4.408 4.340 0.008 0.000 0.219 186 L C 1.871 178.746 176.870 0.007 0.000 1.116 186 L CA 0.743 55.561 54.840 -0.037 0.000 0.844 186 L CB -0.540 41.509 42.059 -0.016 0.000 0.970 186 L HN 0.110 nan 8.230 nan 0.000 0.457 187 S N -0.939 114.777 115.700 0.028 0.000 2.393 187 S HA 0.013 4.488 4.470 0.008 0.000 0.255 187 S C -0.125 174.541 174.600 0.110 0.000 1.210 187 S CA -0.544 57.694 58.200 0.064 0.000 1.013 187 S CB 0.221 63.466 63.200 0.075 0.000 1.055 187 S HN 0.342 nan 8.310 nan 0.000 0.483 188 D N 0.216 120.688 120.400 0.120 0.000 2.472 188 D HA -0.010 4.634 4.640 0.008 0.000 0.248 188 D C 0.498 176.936 176.300 0.229 0.000 1.174 188 D CA 0.287 54.376 54.000 0.149 0.000 0.883 188 D CB -0.022 40.844 40.800 0.111 0.000 1.149 188 D HN 0.382 nan 8.370 nan 0.000 0.488 189 F N 3.126 123.131 119.950 0.092 0.000 2.325 189 F HA -0.072 4.460 4.527 0.008 0.000 0.299 189 F C 1.611 177.526 175.800 0.191 0.000 1.090 189 F CA 0.955 59.047 58.000 0.154 0.000 1.392 189 F CB 0.156 39.211 39.000 0.091 0.000 1.053 189 F HN 0.453 nan 8.300 nan 0.000 0.521 190 D N 0.005 120.470 120.400 0.108 0.000 2.084 190 D HA -0.160 4.485 4.640 0.008 0.000 0.196 190 D C 2.044 178.327 176.300 -0.028 0.000 0.985 190 D CA 1.244 55.250 54.000 0.009 0.000 0.826 190 D CB -0.392 40.439 40.800 0.051 0.000 0.978 190 D HN 0.224 nan 8.370 nan 0.000 0.456 191 E N 0.277 120.499 120.200 0.036 0.000 2.085 191 E HA -0.153 4.201 4.350 0.008 0.000 0.194 191 E C 1.795 178.415 176.600 0.032 0.000 0.994 191 E CA 0.504 56.927 56.400 0.038 0.000 0.801 191 E CB -0.441 29.303 29.700 0.074 0.000 0.743 191 E HN 0.263 nan 8.360 nan 0.000 0.453 192 F N 0.644 120.540 119.950 -0.089 0.000 2.075 192 F HA -0.189 4.343 4.527 0.008 0.000 0.297 192 F C 2.327 178.014 175.800 -0.188 0.000 1.113 192 F CA 1.725 59.665 58.000 -0.100 0.000 1.218 192 F CB -0.649 38.290 39.000 -0.103 0.000 0.984 192 F HN -0.103 nan 8.300 nan 0.000 0.472 193 S N 0.545 115.934 115.700 -0.519 0.000 2.387 193 S HA -0.222 4.252 4.470 0.008 0.000 0.230 193 S C 2.240 176.654 174.600 -0.311 0.000 1.035 193 S CA 1.201 59.046 58.200 -0.592 0.000 1.014 193 S CB -0.907 61.958 63.200 -0.559 0.000 0.836 193 S HN 0.579 nan 8.310 nan 0.000 0.466 194 A N 1.079 123.775 122.820 -0.207 0.000 1.968 194 A HA 0.021 4.345 4.320 0.008 0.000 0.217 194 A C 2.063 179.574 177.584 -0.121 0.000 1.169 194 A CA 1.163 53.128 52.037 -0.119 0.000 0.638 194 A CB -0.369 18.588 19.000 -0.072 0.000 0.812 194 A HN 0.398 nan 8.150 nan 0.000 0.446 195 R N -1.968 118.441 120.500 -0.151 0.000 2.153 195 R HA -0.001 4.344 4.340 0.008 0.000 0.218 195 R C 1.773 177.975 176.300 -0.163 0.000 1.072 195 R CA 1.072 57.103 56.100 -0.114 0.000 0.990 195 R CB -0.306 29.966 30.300 -0.045 0.000 0.889 195 R HN 0.544 nan 8.270 nan 0.000 0.452 196 F N 1.379 121.030 119.950 -0.499 0.000 2.146 196 F HA -0.110 4.421 4.527 0.008 0.000 0.298 196 F C 1.654 177.266 175.800 -0.314 0.000 1.096 196 F CA 1.524 59.206 58.000 -0.529 0.000 1.275 196 F CB 0.124 38.631 39.000 -0.823 0.000 1.008 196 F HN -0.144 nan 8.300 nan 0.000 0.480 197 K N 0.178 120.521 120.400 -0.096 0.000 2.057 197 K HA -0.168 4.156 4.320 0.008 0.000 0.207 197 K C 1.729 178.241 176.600 -0.146 0.000 1.049 197 K CA 1.566 57.788 56.287 -0.107 0.000 0.931 197 K CB -0.381 32.095 32.500 -0.039 0.000 0.714 197 K HN 0.307 nan 8.250 nan 0.000 0.440 198 N N 1.157 119.780 118.700 -0.128 0.000 2.244 198 N HA -0.153 4.592 4.740 0.008 0.000 0.183 198 N C 1.798 177.242 175.510 -0.110 0.000 1.016 198 N CA 0.848 53.828 53.050 -0.118 0.000 0.866 198 N CB -0.191 38.232 38.487 -0.106 0.000 0.980 198 N HN 0.072 nan 8.380 nan 0.000 0.430 199 L N 1.321 122.458 121.223 -0.143 0.000 2.044 199 L HA 0.078 4.422 4.340 0.008 0.000 0.205 199 L C 2.215 178.986 176.870 -0.165 0.000 1.075 199 L CA 1.332 56.129 54.840 -0.071 0.000 0.747 199 L CB -0.932 41.150 42.059 0.037 0.000 0.903 199 L HN 0.097 nan 8.230 nan 0.000 0.435 200 A N -1.444 121.023 122.820 -0.587 0.000 1.972 200 A HA -0.272 4.052 4.320 0.008 0.000 0.219 200 A C 2.353 179.717 177.584 -0.365 0.000 1.169 200 A CA 1.631 53.102 52.037 -0.945 0.000 0.635 200 A CB -1.037 17.264 19.000 -1.165 0.000 0.810 200 A HN 0.720 nan 8.150 nan 0.000 0.446 201 H N 0.179 119.074 119.070 -0.292 0.000 2.293 201 H HA -0.135 4.426 4.556 0.008 0.000 0.300 201 H C 2.014 177.271 175.328 -0.118 0.000 1.082 201 H CA 2.232 58.180 56.048 -0.168 0.000 1.308 201 H CB -0.440 29.243 29.762 -0.131 0.000 1.375 201 H HN 0.630 nan 8.280 nan 0.000 0.495 202 Q N -0.565 119.340 119.800 0.176 0.000 2.112 202 Q HA -0.194 4.150 4.340 0.008 0.000 0.206 202 Q C 2.409 178.410 176.000 0.001 0.000 0.987 202 Q CA 1.538 57.384 55.803 0.072 0.000 0.858 202 Q CB -0.198 28.499 28.738 -0.068 0.000 0.905 202 Q HN 0.645 nan 8.270 nan 0.000 0.420 203 H N 0.659 119.751 119.070 0.036 0.000 2.321 203 H HA -0.106 4.455 4.556 0.008 0.000 0.300 203 H C 2.014 177.427 175.328 0.141 0.000 1.087 203 H CA 1.451 57.580 56.048 0.134 0.000 1.319 203 H CB 0.024 29.805 29.762 0.032 0.000 1.379 203 H HN 0.383 nan 8.280 nan 0.000 0.501 204 Q N -0.198 119.656 119.800 0.089 0.000 2.364 204 Q HA -0.089 4.255 4.340 0.008 0.000 0.209 204 Q C 2.311 178.301 176.000 -0.016 0.000 0.977 204 Q CA 0.983 56.794 55.803 0.013 0.000 0.885 204 Q CB 0.076 28.736 28.738 -0.130 0.000 0.941 204 Q HN 0.157 nan 8.270 nan 0.000 0.464 205 S N -0.594 115.093 115.700 -0.021 0.000 2.470 205 S HA 0.063 4.538 4.470 0.008 0.000 0.225 205 S C 1.619 176.181 174.600 -0.064 0.000 1.006 205 S CA 0.355 58.533 58.200 -0.036 0.000 0.934 205 S CB 0.190 63.408 63.200 0.032 0.000 0.778 205 S HN 0.294 nan 8.310 nan 0.000 0.517 206 M N -0.199 119.359 119.600 -0.070 0.000 2.516 206 M HA 0.304 4.789 4.480 0.008 0.000 0.259 206 M C -0.873 175.001 176.300 -0.710 0.000 1.146 206 M CA 0.480 55.575 55.300 -0.342 0.000 1.122 206 M CB 0.543 32.952 32.600 -0.320 0.000 1.341 206 M HN 0.196 nan 8.290 nan 0.000 0.478 207 F N 0.283 120.256 119.950 0.038 0.000 2.771 207 F HA 0.323 4.855 4.527 0.007 0.000 0.365 207 F C -1.906 173.901 175.800 0.012 0.000 1.169 207 F CA -1.923 56.100 58.000 0.039 0.000 1.093 207 F CB 0.717 39.760 39.000 0.072 0.000 1.363 207 F HN -0.166 nan 8.300 nan 0.000 0.496 208 P HA -0.126 nan 4.420 nan 0.000 0.218 208 P C 1.114 178.452 177.300 0.062 0.000 1.149 208 P CA 1.373 64.502 63.100 0.048 0.000 0.817 208 P CB -0.032 31.675 31.700 0.012 0.000 0.785 209 T N -2.322 112.289 114.554 0.095 0.000 3.434 209 T HA 0.177 4.531 4.350 0.008 0.000 0.249 209 T C 0.562 175.312 174.700 0.082 0.000 1.050 209 T CA -0.394 61.752 62.100 0.077 0.000 0.952 209 T CB -0.755 68.160 68.868 0.080 0.000 1.046 209 T HN -0.068 nan 8.240 nan 0.000 0.590 210 L N 1.992 123.269 121.223 0.091 0.000 2.295 210 L HA 0.521 4.866 4.340 0.008 0.000 0.281 210 L C -0.782 176.110 176.870 0.037 0.000 1.018 210 L CA -0.267 54.617 54.840 0.073 0.000 0.841 210 L CB 1.132 43.260 42.059 0.116 0.000 1.218 210 L HN 0.164 nan 8.230 nan 0.000 0.424 211 E N 5.142 125.362 120.200 0.033 0.000 2.301 211 E HA 0.354 4.709 4.350 0.008 0.000 0.275 211 E C 0.340 176.961 176.600 0.035 0.000 1.030 211 E CA -0.192 56.223 56.400 0.025 0.000 0.852 211 E CB 2.815 32.532 29.700 0.029 0.000 1.060 211 E HN 0.649 nan 8.360 nan 0.000 0.401 212 I N 0.054 120.639 120.570 0.024 0.000 3.882 212 I HA 0.049 4.223 4.170 0.008 0.000 0.252 212 I C -0.319 175.847 176.117 0.080 0.000 1.087 212 I CA -0.185 61.146 61.300 0.052 0.000 1.764 212 I CB 0.437 38.420 38.000 -0.029 0.000 1.620 212 I HN 0.452 nan 8.210 nan 0.000 0.437 213 D N 0.889 121.322 120.400 0.055 0.000 3.358 213 D HA -0.108 4.537 4.640 0.008 0.000 0.249 213 D C 0.444 176.807 176.300 0.105 0.000 1.025 213 D CA 0.262 54.301 54.000 0.066 0.000 0.981 213 D CB -0.809 40.032 40.800 0.069 0.000 0.973 213 D HN 0.081 nan 8.370 nan 0.000 0.421 214 V N 2.301 122.274 119.914 0.100 0.000 2.214 214 V HA -0.295 3.829 4.120 0.008 0.000 0.247 214 V C 2.500 178.658 176.094 0.107 0.000 1.051 214 V CA 2.156 64.560 62.300 0.172 0.000 1.003 214 V CB -0.446 31.448 31.823 0.119 0.000 0.635 214 V HN 0.524 nan 8.190 nan 0.000 0.447 215 E N 0.615 120.849 120.200 0.057 0.000 2.114 215 E HA -0.234 4.121 4.350 0.008 0.000 0.199 215 E C 2.289 178.905 176.600 0.026 0.000 1.008 215 E CA 1.733 58.151 56.400 0.030 0.000 0.810 215 E CB -0.999 28.718 29.700 0.027 0.000 0.739 215 E HN 0.664 nan 8.360 nan 0.000 0.456 216 G N 0.855 109.680 108.800 0.041 0.000 2.418 216 G HA2 -0.287 3.678 3.960 0.008 0.000 0.217 216 G HA3 -0.287 3.678 3.960 0.008 0.000 0.217 216 G C 1.560 176.486 174.900 0.044 0.000 1.158 216 G CA 0.682 45.806 45.100 0.040 0.000 0.771 216 G HN 0.279 nan 8.290 nan 0.000 0.545 217 Q N -0.344 119.499 119.800 0.072 0.000 2.083 217 Q HA 0.146 4.490 4.340 0.008 0.000 0.198 217 Q C 2.682 178.635 176.000 -0.079 0.000 0.969 217 Q CA 0.545 56.396 55.803 0.080 0.000 0.838 217 Q CB -0.216 28.666 28.738 0.240 0.000 0.900 217 Q HN 0.392 nan 8.270 nan 0.000 0.436 218 L N 0.974 122.058 121.223 -0.233 0.000 2.042 218 L HA -0.230 4.115 4.340 0.008 0.000 0.210 218 L C 2.600 179.504 176.870 0.056 0.000 1.076 218 L CA 1.276 55.956 54.840 -0.266 0.000 0.749 218 L CB -0.338 41.562 42.059 -0.264 0.000 0.893 218 L HN 0.202 nan 8.230 nan 0.000 0.432 219 K N 0.297 120.714 120.400 0.028 0.000 2.026 219 K HA -0.247 4.078 4.320 0.008 0.000 0.208 219 K C 2.324 178.896 176.600 -0.048 0.000 1.048 219 K CA 1.492 57.790 56.287 0.018 0.000 0.929 219 K CB -0.064 32.432 32.500 -0.005 0.000 0.713 219 K HN 0.103 nan 8.250 nan 0.000 0.439 220 R N 0.526 120.992 120.500 -0.056 0.000 2.115 220 R HA -0.058 4.287 4.340 0.008 0.000 0.230 220 R C 2.239 178.426 176.300 -0.189 0.000 1.111 220 R CA 0.946 56.942 56.100 -0.173 0.000 0.976 220 R CB -0.076 30.187 30.300 -0.062 0.000 0.870 220 R HN 0.235 nan 8.270 nan 0.000 0.445 221 L N 0.483 121.776 121.223 0.116 0.000 2.072 221 L HA -0.109 4.235 4.340 0.008 0.000 0.205 221 L C 2.594 179.572 176.870 0.181 0.000 1.079 221 L CA 1.244 56.297 54.840 0.354 0.000 0.752 221 L CB -0.367 41.925 42.059 0.389 0.000 0.906 221 L HN 0.182 nan 8.230 nan 0.000 0.436 222 K N 0.251 120.685 120.400 0.057 0.000 2.281 222 K HA -0.157 4.167 4.320 0.008 0.000 0.203 222 K C 1.895 178.314 176.600 -0.302 0.000 1.046 222 K CA 1.264 57.319 56.287 -0.387 0.000 0.938 222 K CB -0.129 31.991 32.500 -0.634 0.000 0.737 222 K HN 0.368 nan 8.250 nan 0.000 0.458 223 G N 0.076 108.719 108.800 -0.263 0.000 2.408 223 G HA2 -0.165 3.800 3.960 0.008 0.000 0.215 223 G HA3 -0.165 3.800 3.960 0.008 0.000 0.215 223 G C 1.095 175.832 174.900 -0.271 0.000 1.156 223 G CA 0.165 45.069 45.100 -0.327 0.000 0.793 223 G HN 0.204 nan 8.290 nan 0.000 0.535 224 F N 1.928 121.824 119.950 -0.089 0.000 2.234 224 F HA 0.140 4.672 4.527 0.008 0.000 0.299 224 F C 2.954 178.747 175.800 -0.011 0.000 1.087 224 F CA 0.292 58.269 58.000 -0.038 0.000 1.340 224 F CB -0.627 38.437 39.000 0.106 0.000 1.031 224 F HN 0.236 nan 8.300 nan 0.000 0.500 225 A N 0.120 123.011 122.820 0.119 0.000 1.873 225 A HA -0.199 4.125 4.320 0.008 0.000 0.218 225 A C 2.244 179.823 177.584 -0.008 0.000 1.193 225 A CA 1.929 53.977 52.037 0.017 0.000 0.629 225 A CB -0.616 18.315 19.000 -0.115 0.000 0.826 225 A HN 0.254 nan 8.150 nan 0.000 0.447 226 E N -0.773 119.386 120.200 -0.067 0.000 2.152 226 E HA -0.136 4.218 4.350 0.008 0.000 0.192 226 E C 2.117 178.694 176.600 -0.039 0.000 0.983 226 E CA 0.956 57.315 56.400 -0.069 0.000 0.818 226 E CB -0.351 29.282 29.700 -0.111 0.000 0.758 226 E HN 0.681 nan 8.360 nan 0.000 0.467 227 R N 0.366 120.842 120.500 -0.040 0.000 2.115 227 R HA 0.058 4.402 4.340 0.008 0.000 0.230 227 R C 2.171 178.540 176.300 0.115 0.000 1.111 227 R CA 0.703 56.770 56.100 -0.054 0.000 0.976 227 R CB -0.030 30.115 30.300 -0.258 0.000 0.870 227 R HN 0.139 nan 8.270 nan 0.000 0.445 228 I N 0.036 120.739 120.570 0.222 0.000 3.645 228 I HA -0.050 4.124 4.170 0.008 0.000 0.300 228 I C 2.210 178.398 176.117 0.117 0.000 1.260 228 I CA 0.017 61.487 61.300 0.285 0.000 1.365 228 I CB -0.008 38.194 38.000 0.337 0.000 1.077 228 I HN 0.145 nan 8.210 nan 0.000 0.439 229 R N 2.255 122.794 120.500 0.064 0.000 2.113 229 R HA -0.163 4.181 4.340 0.008 0.000 0.244 229 R C -0.654 175.655 176.300 0.015 0.000 1.142 229 R CA 2.219 58.333 56.100 0.024 0.000 0.953 229 R CB -1.328 28.972 30.300 0.000 0.000 0.860 229 R HN 0.274 nan 8.270 nan 0.000 0.438 230 P HA -0.134 nan 4.420 nan 0.000 0.228 230 P C 0.773 178.067 177.300 -0.009 0.000 1.151 230 P CA 1.442 64.538 63.100 -0.008 0.000 0.770 230 P CB 0.036 31.721 31.700 -0.025 0.000 0.786 231 M N -1.478 118.123 119.600 0.001 0.000 2.514 231 M HA 0.086 4.571 4.480 0.008 0.000 0.258 231 M C 0.523 176.815 176.300 -0.013 0.000 1.159 231 M CA 0.153 55.447 55.300 -0.011 0.000 1.116 231 M CB 0.514 33.112 32.600 -0.002 0.000 1.333 231 M HN -0.329 nan 8.290 nan 0.000 0.487 232 V N 1.886 121.801 119.914 0.001 0.000 2.686 232 V HA 0.233 4.357 4.120 0.008 0.000 0.295 232 V C 0.196 176.302 176.094 0.020 0.000 1.055 232 V CA 0.116 62.416 62.300 -0.000 0.000 1.050 232 V CB 0.837 32.663 31.823 0.006 0.000 0.984 232 V HN 0.379 nan 8.190 nan 0.000 0.482 233 R N 1.184 121.710 120.500 0.043 0.000 2.766 233 R HA 0.294 4.639 4.340 0.008 0.000 0.270 233 R C -1.103 175.284 176.300 0.145 0.000 1.035 233 R CA -0.945 55.209 56.100 0.091 0.000 0.911 233 R CB 1.349 31.709 30.300 0.099 0.000 1.243 233 R HN 0.777 nan 8.270 nan 0.000 0.460 234 D N 0.584 121.097 120.400 0.187 0.000 2.346 234 D HA 0.032 4.676 4.640 0.008 0.000 0.260 234 D C 0.740 177.244 176.300 0.340 0.000 1.252 234 D CA 0.327 54.458 54.000 0.218 0.000 0.895 234 D CB 1.399 42.316 40.800 0.195 0.000 1.097 234 D HN 0.694 nan 8.370 nan 0.000 0.489 235 G N 3.114 112.124 108.800 0.349 0.000 2.418 235 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 235 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 235 G C 1.657 176.813 174.900 0.427 0.000 1.158 235 G CA 0.382 45.809 45.100 0.546 0.000 0.771 235 G HN 0.496 nan 8.290 nan 0.000 0.545 236 V N -0.098 120.003 119.914 0.310 0.000 2.261 236 V HA -0.222 3.902 4.120 0.008 0.000 0.246 236 V C 2.301 178.537 176.094 0.237 0.000 1.047 236 V CA 1.958 64.402 62.300 0.240 0.000 1.015 236 V CB -0.725 31.205 31.823 0.180 0.000 0.642 236 V HN 0.501 nan 8.190 nan 0.000 0.446 237 Y N 0.013 120.404 120.300 0.152 0.000 2.242 237 Y HA -0.273 4.282 4.550 0.008 0.000 0.291 237 Y C 2.226 178.208 175.900 0.137 0.000 1.137 237 Y CA 1.770 59.953 58.100 0.138 0.000 1.181 237 Y CB -0.407 38.115 38.460 0.105 0.000 0.989 237 Y HN 0.266 nan 8.280 nan 0.000 0.527 238 F N -0.208 119.815 119.950 0.122 0.000 2.161 238 F HA -0.301 4.230 4.527 0.007 0.000 0.300 238 F C 2.051 177.714 175.800 -0.228 0.000 1.089 238 F CA 1.746 59.714 58.000 -0.053 0.000 1.282 238 F CB -0.240 38.717 39.000 -0.073 0.000 1.010 238 F HN 0.066 nan 8.300 nan 0.000 0.485 239 M N -0.964 118.490 119.600 -0.244 0.000 2.193 239 M HA -0.152 4.333 4.480 0.008 0.000 0.265 239 M C 2.126 178.295 176.300 -0.217 0.000 1.071 239 M CA 1.361 56.481 55.300 -0.300 0.000 1.140 239 M CB -1.453 31.105 32.600 -0.070 0.000 1.369 239 M HN 0.373 nan 8.290 nan 0.000 0.423 240 Y N 1.698 121.877 120.300 -0.201 0.000 2.165 240 Y HA -0.233 4.322 4.550 0.008 0.000 0.286 240 Y C 2.210 178.026 175.900 -0.139 0.000 1.155 240 Y CA 1.802 59.840 58.100 -0.103 0.000 1.164 240 Y CB -0.025 38.339 38.460 -0.160 0.000 0.978 240 Y HN 0.230 nan 8.280 nan 0.000 0.513 241 E N -0.003 119.972 120.200 -0.376 0.000 2.107 241 E HA -0.140 4.214 4.350 0.008 0.000 0.191 241 E C 2.424 178.788 176.600 -0.394 0.000 0.982 241 E CA 0.959 57.102 56.400 -0.428 0.000 0.809 241 E CB -0.546 28.822 29.700 -0.553 0.000 0.756 241 E HN 0.559 nan 8.360 nan 0.000 0.459 242 A N 1.341 123.867 122.820 -0.489 0.000 1.908 242 A HA -0.185 4.139 4.320 0.008 0.000 0.218 242 A C 2.023 179.400 177.584 -0.346 0.000 1.181 242 A CA 1.664 53.427 52.037 -0.457 0.000 0.627 242 A CB -0.460 18.183 19.000 -0.596 0.000 0.818 242 A HN 0.235 nan 8.150 nan 0.000 0.445 243 L N -3.650 117.355 121.223 -0.364 0.000 2.628 243 L HA 0.374 4.718 4.340 0.008 0.000 0.229 243 L C 1.095 177.592 176.870 -0.622 0.000 1.137 243 L CA 0.885 55.478 54.840 -0.411 0.000 0.909 243 L CB -1.111 40.722 42.059 -0.377 0.000 1.137 243 L HN 0.305 nan 8.230 nan 0.000 0.470 244 H N -0.471 118.347 119.070 -0.421 0.000 2.893 244 H HA 0.516 5.076 4.556 0.008 0.000 0.270 244 H C 1.394 176.557 175.328 -0.274 0.000 1.095 244 H CA 0.192 55.991 56.048 -0.414 0.000 1.186 244 H CB 0.796 30.128 29.762 -0.717 0.000 1.562 244 H HN 0.382 nan 8.280 nan 0.000 0.536 245 G N 0.902 109.593 108.800 -0.181 0.000 2.773 245 G HA2 0.242 4.207 3.960 0.008 0.000 0.186 245 G HA3 0.242 4.207 3.960 0.008 0.000 0.186 245 G C -1.811 173.018 174.900 -0.120 0.000 1.411 245 G CA -1.030 43.994 45.100 -0.127 0.000 1.054 245 G HN -0.002 nan 8.290 nan 0.000 0.579 246 P HA 0.226 nan 4.420 nan 0.000 0.272 246 P C -2.530 174.711 177.300 -0.098 0.000 1.223 246 P CA -0.899 62.152 63.100 -0.082 0.000 0.784 246 P CB 0.182 31.846 31.700 -0.060 0.000 0.923 247 P HA -0.006 nan 4.420 nan 0.000 0.255 247 P C -0.322 176.929 177.300 -0.082 0.000 1.161 247 P CA 0.928 63.974 63.100 -0.089 0.000 0.768 247 P CB 0.313 31.974 31.700 -0.066 0.000 0.746 248 K N 2.901 123.242 120.400 -0.099 0.000 2.328 248 K HA 0.400 4.725 4.320 0.008 0.000 0.246 248 K C -0.023 176.536 176.600 -0.070 0.000 0.955 248 K CA -0.939 55.297 56.287 -0.085 0.000 0.817 248 K CB 2.189 34.621 32.500 -0.114 0.000 1.208 248 K HN 0.273 nan 8.250 nan 0.000 0.432 249 K N 1.949 122.323 120.400 -0.043 0.000 2.334 249 K HA 0.317 4.641 4.320 0.008 0.000 0.265 249 K C -0.993 175.597 176.600 -0.016 0.000 1.039 249 K CA -0.572 55.702 56.287 -0.022 0.000 0.920 249 K CB 1.430 33.930 32.500 -0.000 0.000 1.160 249 K HN 0.178 nan 8.250 nan 0.000 0.451 250 V N 4.691 124.592 119.914 -0.022 0.000 2.435 250 V HA 0.376 4.501 4.120 0.008 0.000 0.290 250 V C -0.250 175.854 176.094 0.016 0.000 1.030 250 V CA -0.937 61.359 62.300 -0.006 0.000 0.881 250 V CB 1.653 33.458 31.823 -0.031 0.000 0.983 250 V HN 0.654 nan 8.190 nan 0.000 0.445 251 L N 5.462 126.706 121.223 0.036 0.000 2.346 251 L HA 0.731 5.076 4.340 0.008 0.000 0.276 251 L C -1.147 175.755 176.870 0.054 0.000 1.006 251 L CA -0.543 54.324 54.840 0.044 0.000 0.817 251 L CB 2.134 44.218 42.059 0.041 0.000 1.272 251 L HN 0.464 nan 8.230 nan 0.000 0.421 252 V N 3.726 123.671 119.914 0.052 0.000 2.487 252 V HA 0.349 4.474 4.120 0.008 0.000 0.298 252 V C -0.434 175.688 176.094 0.046 0.000 1.028 252 V CA -0.814 61.522 62.300 0.060 0.000 0.860 252 V CB 1.801 33.663 31.823 0.066 0.000 0.991 252 V HN 0.716 nan 8.190 nan 0.000 0.427 253 E N 3.173 123.395 120.200 0.036 0.000 2.130 253 E HA 0.464 4.819 4.350 0.008 0.000 0.284 253 E C 0.525 177.143 176.600 0.029 0.000 1.018 253 E CA -0.311 56.099 56.400 0.017 0.000 0.817 253 E CB 1.630 31.328 29.700 -0.003 0.000 1.078 253 E HN 0.864 nan 8.360 nan 0.000 0.396 254 G N 2.022 110.843 108.800 0.035 0.000 2.483 254 G HA2 0.232 4.197 3.960 0.008 0.000 0.248 254 G HA3 0.232 4.197 3.960 0.008 0.000 0.248 254 G C 0.930 175.856 174.900 0.043 0.000 1.248 254 G CA 0.081 45.211 45.100 0.050 0.000 0.838 254 G HN 0.598 nan 8.290 nan 0.000 0.566 255 A N 2.871 125.724 122.820 0.056 0.000 1.829 255 A HA -0.100 4.225 4.320 0.008 0.000 0.216 255 A C 1.931 179.550 177.584 0.060 0.000 1.207 255 A CA 2.289 54.362 52.037 0.060 0.000 0.622 255 A CB -0.452 18.593 19.000 0.075 0.000 0.846 255 A HN 0.679 nan 8.150 nan 0.000 0.447 256 N N -2.760 115.984 118.700 0.073 0.000 3.420 256 N HA 0.566 5.311 4.740 0.008 0.000 0.211 256 N C -0.171 175.386 175.510 0.079 0.000 1.201 256 N CA 0.673 53.769 53.050 0.077 0.000 1.134 256 N CB 0.443 38.990 38.487 0.100 0.000 1.366 256 N HN 0.696 nan 8.380 nan 0.000 0.606 257 A N -0.856 122.022 122.820 0.097 0.000 2.601 257 A HA 0.744 5.068 4.320 0.008 0.000 0.291 257 A C 0.026 177.663 177.584 0.088 0.000 1.075 257 A CA -0.081 52.010 52.037 0.089 0.000 0.671 257 A CB 0.279 19.332 19.000 0.090 0.000 1.277 257 A HN 0.320 nan 8.150 nan 0.000 0.417 258 A N 0.013 122.871 122.820 0.063 0.000 1.917 258 A HA -0.040 4.285 4.320 0.008 0.000 0.219 258 A C 1.488 179.113 177.584 0.068 0.000 1.182 258 A CA 1.992 54.055 52.037 0.043 0.000 0.633 258 A CB -0.731 18.256 19.000 -0.023 0.000 0.819 258 A HN 0.908 nan 8.150 nan 0.000 0.448 259 L N -0.821 120.384 121.223 -0.030 0.000 2.627 259 L HA 0.132 4.477 4.340 0.008 0.000 0.233 259 L C 1.062 178.055 176.870 0.206 0.000 1.144 259 L CA 0.123 54.946 54.840 -0.028 0.000 0.892 259 L CB -0.132 41.555 42.059 -0.620 0.000 1.039 259 L HN 0.349 nan 8.230 nan 0.000 0.442 260 L N -1.159 120.190 121.223 0.211 0.000 2.857 260 L HA 0.181 4.526 4.340 0.008 0.000 0.249 260 L C 0.572 177.552 176.870 0.184 0.000 1.172 260 L CA -0.099 54.887 54.840 0.243 0.000 0.980 260 L CB 0.323 42.516 42.059 0.224 0.000 1.299 260 L HN 0.136 nan 8.230 nan 0.000 0.535 261 D N 0.972 121.481 120.400 0.183 0.000 2.390 261 D HA -0.030 4.615 4.640 0.008 0.000 0.249 261 D C 1.240 177.607 176.300 0.112 0.000 1.144 261 D CA -0.145 53.946 54.000 0.152 0.000 0.880 261 D CB 1.780 42.715 40.800 0.226 0.000 1.182 261 D HN 0.013 nan 8.370 nan 0.000 0.451 262 I N 4.469 125.060 120.570 0.036 0.000 2.113 262 I HA -0.311 3.863 4.170 0.008 0.000 0.242 262 I C 1.464 177.535 176.117 -0.076 0.000 1.064 262 I CA 1.834 63.139 61.300 0.008 0.000 1.320 262 I CB -0.108 37.835 38.000 -0.095 0.000 1.028 262 I HN 0.479 nan 8.210 nan 0.000 0.406 263 D N -0.667 119.566 120.400 -0.279 0.000 2.149 263 D HA -0.080 4.564 4.640 0.008 0.000 0.206 263 D C 1.853 177.813 176.300 -0.566 0.000 0.967 263 D CA 1.465 55.105 54.000 -0.599 0.000 0.848 263 D CB -0.076 40.057 40.800 -1.111 0.000 0.998 263 D HN 0.418 nan 8.370 nan 0.000 0.474 264 F N 1.005 121.014 119.950 0.099 0.000 2.721 264 F HA 0.269 4.800 4.527 0.007 0.000 0.301 264 F C 1.718 177.699 175.800 0.301 0.000 1.096 264 F CA -0.464 57.658 58.000 0.202 0.000 1.308 264 F CB -0.293 38.762 39.000 0.092 0.000 1.086 264 F HN -0.215 nan 8.300 nan 0.000 0.587 265 G N 0.113 109.124 108.800 0.351 0.000 2.611 265 G HA2 0.275 4.240 3.960 0.008 0.000 0.273 265 G HA3 0.275 4.240 3.960 0.008 0.000 0.273 265 G C 0.265 175.400 174.900 0.393 0.000 1.305 265 G CA -0.174 45.133 45.100 0.344 0.000 1.010 265 G HN 0.174 nan 8.290 nan 0.000 0.509 266 T N -1.741 113.085 114.554 0.453 0.000 4.475 266 T HA 0.142 4.497 4.350 0.008 0.000 0.254 266 T C 0.146 175.073 174.700 0.378 0.000 1.160 266 T CA -0.485 61.911 62.100 0.493 0.000 1.091 266 T CB -0.832 68.464 68.868 0.713 0.000 1.377 266 T HN 0.328 nan 8.240 nan 0.000 1.057 267 Y N 4.051 124.443 120.300 0.154 0.000 2.805 267 Y HA 0.119 4.673 4.550 0.007 0.000 0.337 267 Y C -1.013 174.803 175.900 -0.138 0.000 1.252 267 Y CA -1.355 56.752 58.100 0.010 0.000 1.515 267 Y CB 0.885 39.341 38.460 -0.007 0.000 1.305 267 Y HN 0.306 nan 8.280 nan 0.000 0.600 268 P HA -0.030 nan 4.420 nan 0.000 0.251 268 P C -0.353 176.555 177.300 -0.654 0.000 1.223 268 P CA 0.479 62.797 63.100 -1.304 0.000 0.796 268 P CB 0.008 30.979 31.700 -1.216 0.000 1.068 269 F N 1.290 121.163 119.950 -0.127 0.000 2.651 269 F HA 0.203 4.735 4.527 0.008 0.000 0.367 269 F C 1.096 176.926 175.800 0.051 0.000 1.225 269 F CA -0.094 57.886 58.000 -0.034 0.000 1.310 269 F CB -0.900 38.095 39.000 -0.009 0.000 1.724 269 F HN -0.190 nan 8.300 nan 0.000 0.662 270 V N -0.471 119.516 119.914 0.122 0.000 3.165 270 V HA 0.553 4.678 4.120 0.008 0.000 0.309 270 V C -0.074 176.085 176.094 0.108 0.000 1.267 270 V CA -0.484 61.911 62.300 0.159 0.000 1.067 270 V CB 2.480 34.414 31.823 0.186 0.000 1.082 270 V HN 0.267 nan 8.190 nan 0.000 0.451 271 T N 0.387 115.011 114.554 0.116 0.000 2.862 271 T HA 0.332 4.687 4.350 0.008 0.000 0.276 271 T C 0.837 175.567 174.700 0.050 0.000 0.974 271 T CA 0.383 62.537 62.100 0.089 0.000 0.966 271 T CB 1.456 70.384 68.868 0.100 0.000 1.072 271 T HN 0.783 nan 8.240 nan 0.000 0.538 272 S N 0.775 116.495 115.700 0.033 0.000 2.593 272 S HA 0.203 4.677 4.470 0.008 0.000 0.217 272 S C 0.446 174.839 174.600 -0.345 0.000 0.966 272 S CA -0.262 57.879 58.200 -0.099 0.000 0.914 272 S CB 0.202 63.419 63.200 0.027 0.000 0.776 272 S HN 0.539 nan 8.310 nan 0.000 0.523 273 S N 1.696 117.313 115.700 -0.140 0.000 2.664 273 S HA 0.357 4.831 4.470 0.008 0.000 0.304 273 S C -0.331 174.236 174.600 -0.054 0.000 1.099 273 S CA -0.879 57.240 58.200 -0.136 0.000 1.003 273 S CB 0.951 64.180 63.200 0.049 0.000 1.092 273 S HN 0.302 nan 8.310 nan 0.000 0.525 274 N N 0.096 118.773 118.700 -0.038 0.000 2.411 274 N HA 0.211 4.955 4.740 0.008 0.000 0.259 274 N C -0.360 175.190 175.510 0.066 0.000 1.103 274 N CA -0.252 52.812 53.050 0.023 0.000 0.954 274 N CB 0.330 38.834 38.487 0.029 0.000 1.085 274 N HN 0.477 nan 8.380 nan 0.000 0.485 275 C N 1.344 120.700 119.300 0.094 0.000 2.780 275 C HA 0.126 4.590 4.460 0.008 0.000 0.287 275 C C 1.239 176.283 174.990 0.090 0.000 1.288 275 C CA -0.373 58.700 59.018 0.092 0.000 1.713 275 C CB -1.916 25.884 27.740 0.100 0.000 1.955 275 C HN 0.733 nan 8.230 nan 0.000 0.613 276 T N -3.340 111.270 114.554 0.092 0.000 2.937 276 T HA 0.376 4.730 4.350 0.008 0.000 0.283 276 T C 1.158 175.870 174.700 0.020 0.000 1.012 276 T CA -0.343 61.780 62.100 0.037 0.000 0.997 276 T CB 1.196 70.063 68.868 -0.002 0.000 1.136 276 T HN -0.148 nan 8.240 nan 0.000 0.551 277 V N 1.399 121.290 119.914 -0.038 0.000 2.453 277 V HA -0.058 4.067 4.120 0.008 0.000 0.252 277 V C 2.539 178.627 176.094 -0.009 0.000 1.068 277 V CA 2.855 65.137 62.300 -0.029 0.000 1.070 277 V CB -1.349 30.423 31.823 -0.084 0.000 0.664 277 V HN 1.109 nan 8.190 nan 0.000 0.461 278 G N -0.634 108.163 108.800 -0.005 0.000 2.442 278 G HA2 -0.191 3.774 3.960 0.008 0.000 0.219 278 G HA3 -0.191 3.774 3.960 0.008 0.000 0.219 278 G C 1.542 176.470 174.900 0.046 0.000 1.141 278 G CA 0.760 45.875 45.100 0.025 0.000 0.763 278 G HN 0.694 nan 8.290 nan 0.000 0.554 279 G N 0.084 108.918 108.800 0.057 0.000 2.498 279 G HA2 -0.032 3.933 3.960 0.008 0.000 0.219 279 G HA3 -0.032 3.933 3.960 0.008 0.000 0.219 279 G C 1.597 176.535 174.900 0.064 0.000 1.119 279 G CA 0.965 46.102 45.100 0.061 0.000 0.766 279 G HN 0.347 nan 8.290 nan 0.000 0.552 280 V N 0.099 120.047 119.914 0.056 0.000 2.453 280 V HA -0.146 3.978 4.120 0.008 0.000 0.247 280 V C 2.911 179.046 176.094 0.069 0.000 1.048 280 V CA 1.510 63.848 62.300 0.063 0.000 1.049 280 V CB -0.397 31.454 31.823 0.048 0.000 0.672 280 V HN 0.484 nan 8.190 nan 0.000 0.457 281 C N 0.666 120.000 119.300 0.055 0.000 2.446 281 C HA -0.113 4.352 4.460 0.008 0.000 0.277 281 C C 3.118 178.151 174.990 0.073 0.000 1.275 281 C CA 1.673 60.726 59.018 0.059 0.000 1.727 281 C CB -1.163 26.602 27.740 0.042 0.000 2.010 281 C HN 0.741 nan 8.230 nan 0.000 0.486 282 T N -1.581 113.014 114.554 0.068 0.000 3.023 282 T HA 0.059 4.414 4.350 0.008 0.000 0.266 282 T C 1.734 176.489 174.700 0.091 0.000 1.093 282 T CA 1.591 63.735 62.100 0.073 0.000 1.129 282 T CB -0.395 68.509 68.868 0.059 0.000 0.899 282 T HN 0.502 nan 8.240 nan 0.000 0.491 283 G N 0.450 109.307 108.800 0.095 0.000 2.777 283 G HA2 0.327 4.292 3.960 0.008 0.000 0.211 283 G HA3 0.327 4.292 3.960 0.008 0.000 0.211 283 G C 1.255 176.237 174.900 0.137 0.000 1.149 283 G CA 0.036 45.200 45.100 0.106 0.000 0.785 283 G HN 0.527 nan 8.290 nan 0.000 0.536 284 L N -1.221 120.094 121.223 0.154 0.000 2.803 284 L HA 0.321 4.666 4.340 0.008 0.000 0.246 284 L C 1.635 178.624 176.870 0.199 0.000 1.100 284 L CA 0.439 55.410 54.840 0.219 0.000 0.919 284 L CB 0.610 42.795 42.059 0.210 0.000 1.285 284 L HN 0.259 nan 8.230 nan 0.000 0.522 285 G N 2.527 111.415 108.800 0.147 0.000 2.171 285 G HA2 -0.241 3.723 3.960 0.008 0.000 0.238 285 G HA3 -0.241 3.723 3.960 0.008 0.000 0.238 285 G C 0.001 174.976 174.900 0.124 0.000 1.039 285 G CA 0.377 45.556 45.100 0.132 0.000 0.759 285 G HN 0.430 nan 8.290 nan 0.000 0.501 286 I N -2.130 118.504 120.570 0.108 0.000 2.509 286 I HA 0.756 4.930 4.170 0.008 0.000 0.293 286 I C -2.058 174.105 176.117 0.077 0.000 1.020 286 I CA -3.179 58.180 61.300 0.100 0.000 1.088 286 I CB 2.317 40.362 38.000 0.076 0.000 1.267 286 I HN -0.073 nan 8.210 nan 0.000 0.430 287 P HA 0.168 nan 4.420 nan 0.000 0.269 287 P C -2.090 175.230 177.300 0.034 0.000 1.215 287 P CA -1.122 62.013 63.100 0.058 0.000 0.780 287 P CB 0.085 31.829 31.700 0.073 0.000 0.898 288 P HA -0.208 nan 4.420 nan 0.000 0.220 288 P C 1.352 178.647 177.300 -0.008 0.000 1.144 288 P CA 1.638 64.738 63.100 -0.000 0.000 0.800 288 P CB -0.079 31.616 31.700 -0.008 0.000 0.772 289 Q N 0.182 119.981 119.800 -0.001 0.000 2.297 289 Q HA -0.077 4.268 4.340 0.008 0.000 0.204 289 Q C 0.950 176.933 176.000 -0.027 0.000 0.962 289 Q CA 1.120 56.916 55.803 -0.012 0.000 0.879 289 Q CB -1.379 27.359 28.738 -0.000 0.000 0.947 289 Q HN 0.385 nan 8.270 nan 0.000 0.462 290 N N 0.431 119.118 118.700 -0.022 0.000 2.362 290 N HA 0.242 4.986 4.740 0.008 0.000 0.204 290 N C -0.538 174.945 175.510 -0.046 0.000 1.166 290 N CA -0.117 52.902 53.050 -0.051 0.000 0.831 290 N CB 0.358 38.820 38.487 -0.043 0.000 1.008 290 N HN 0.200 nan 8.380 nan 0.000 0.472 291 I N 0.149 120.698 120.570 -0.036 0.000 2.355 291 I HA 0.293 4.468 4.170 0.008 0.000 0.288 291 I C 0.991 177.079 176.117 -0.048 0.000 0.999 291 I CA -0.644 60.634 61.300 -0.037 0.000 1.163 291 I CB 1.653 39.636 38.000 -0.027 0.000 1.316 291 I HN 0.053 nan 8.210 nan 0.000 0.454 292 G N 5.196 113.961 108.800 -0.059 0.000 2.992 292 G HA2 0.120 4.085 3.960 0.008 0.000 0.201 292 G HA3 0.120 4.085 3.960 0.008 0.000 0.201 292 G C -0.009 174.835 174.900 -0.092 0.000 2.057 292 G CA -0.206 44.855 45.100 -0.066 0.000 0.800 292 G HN 0.499 nan 8.290 nan 0.000 0.700 293 D N 0.756 121.070 120.400 -0.143 0.000 2.390 293 D HA 0.348 4.992 4.640 0.008 0.000 0.249 293 D C -0.713 175.367 176.300 -0.367 0.000 1.144 293 D CA 0.435 54.263 54.000 -0.287 0.000 0.880 293 D CB 2.388 42.920 40.800 -0.446 0.000 1.182 293 D HN -0.105 nan 8.370 nan 0.000 0.451 294 V N 4.112 123.855 119.914 -0.284 0.000 2.357 294 V HA 0.112 4.237 4.120 0.008 0.000 0.281 294 V C -0.881 175.225 176.094 0.020 0.000 1.015 294 V CA -0.828 61.413 62.300 -0.098 0.000 0.827 294 V CB 0.305 32.168 31.823 0.068 0.000 1.018 294 V HN 0.343 nan 8.190 nan 0.000 0.432 295 Y N 2.058 122.450 120.300 0.153 0.000 2.316 295 Y HA 0.637 5.191 4.550 0.007 0.000 0.331 295 Y C 1.039 176.806 175.900 -0.222 0.000 1.083 295 Y CA -0.755 57.365 58.100 0.034 0.000 1.206 295 Y CB 1.322 39.849 38.460 0.112 0.000 1.195 295 Y HN 0.622 nan 8.280 nan 0.000 0.497 296 G N 2.368 110.779 108.800 -0.649 0.000 2.319 296 G HA2 0.481 4.445 3.960 0.008 0.000 0.308 296 G HA3 0.481 4.445 3.960 0.008 0.000 0.308 296 G C -1.173 173.397 174.900 -0.551 0.000 1.117 296 G CA -0.580 43.674 45.100 -1.410 0.000 0.903 296 G HN 0.481 nan 8.290 nan 0.000 0.436 297 V N 3.307 123.049 119.914 -0.286 0.000 2.385 297 V HA 0.376 4.501 4.120 0.008 0.000 0.269 297 V C 0.173 176.191 176.094 -0.127 0.000 1.043 297 V CA -0.634 61.572 62.300 -0.156 0.000 0.906 297 V CB 1.050 32.809 31.823 -0.107 0.000 0.995 297 V HN 0.520 nan 8.190 nan 0.000 0.467 298 V N 5.934 125.789 119.914 -0.099 0.000 2.540 298 V HA 0.569 4.693 4.120 0.008 0.000 0.302 298 V C -0.100 175.979 176.094 -0.026 0.000 1.035 298 V CA -0.849 61.420 62.300 -0.052 0.000 0.873 298 V CB 1.789 33.589 31.823 -0.039 0.000 0.992 298 V HN 0.928 nan 8.190 nan 0.000 0.428 299 K N 4.796 125.167 120.400 -0.049 0.000 2.185 299 K HA 0.616 4.940 4.320 0.008 0.000 0.271 299 K C 1.156 177.750 176.600 -0.010 0.000 1.013 299 K CA 0.439 56.657 56.287 -0.114 0.000 0.943 299 K CB 1.553 33.866 32.500 -0.311 0.000 0.998 299 K HN 0.878 nan 8.250 nan 0.000 0.468 300 A N 3.574 126.445 122.820 0.085 0.000 2.225 300 A HA -0.032 4.293 4.320 0.008 0.000 0.215 300 A C -0.243 177.634 177.584 0.487 0.000 1.164 300 A CA 1.083 53.347 52.037 0.377 0.000 0.710 300 A CB -0.740 18.537 19.000 0.462 0.000 0.780 300 A HN 0.698 nan 8.150 nan 0.000 0.473 301 Y N -4.789 115.674 120.300 0.271 0.000 2.689 301 Y HA 0.678 5.233 4.550 0.008 0.000 0.333 301 Y C -0.487 175.576 175.900 0.271 0.000 1.190 301 Y CA -1.371 56.899 58.100 0.283 0.000 1.063 301 Y CB 0.303 38.880 38.460 0.195 0.000 1.294 301 Y HN -0.203 nan 8.280 nan 0.000 0.466 302 T N 1.916 116.730 114.554 0.433 0.000 2.829 302 T HA 0.631 4.986 4.350 0.008 0.000 0.282 302 T C -0.283 174.727 174.700 0.517 0.000 0.990 302 T CA -0.358 62.001 62.100 0.433 0.000 1.028 302 T CB 1.174 70.435 68.868 0.655 0.000 0.951 302 T HN 0.910 nan 8.240 nan 0.000 0.460 303 T N 0.479 115.227 114.554 0.323 0.000 2.887 303 T HA 0.845 5.200 4.350 0.008 0.000 0.292 303 T C -0.821 173.889 174.700 0.016 0.000 1.087 303 T CA -1.148 61.098 62.100 0.245 0.000 1.009 303 T CB 2.360 71.327 68.868 0.164 0.000 1.203 303 T HN 0.740 nan 8.240 nan 0.000 0.518 304 R N 0.070 120.481 120.500 -0.149 0.000 2.664 304 R HA 0.560 4.904 4.340 0.008 0.000 0.260 304 R C -2.037 174.096 176.300 -0.280 0.000 1.062 304 R CA -0.832 55.011 56.100 -0.430 0.000 0.902 304 R CB 1.883 31.430 30.300 -1.256 0.000 1.258 304 R HN 0.938 nan 8.270 nan 0.000 0.465 305 V N 1.759 121.521 119.914 -0.253 0.000 2.555 305 V HA 0.957 5.082 4.120 0.008 0.000 0.302 305 V C 0.238 176.207 176.094 -0.208 0.000 1.038 305 V CA 0.827 63.035 62.300 -0.154 0.000 0.887 305 V CB 0.865 32.654 31.823 -0.057 0.000 0.991 305 V HN 1.306 nan 8.190 nan 0.000 0.434 306 G N 4.484 113.179 108.800 -0.175 0.000 2.796 306 G HA2 -0.090 3.874 3.960 0.008 0.000 0.571 306 G HA3 -0.090 3.874 3.960 0.008 0.000 0.571 306 G C -0.435 174.256 174.900 -0.348 0.000 1.370 306 G CA -0.475 44.498 45.100 -0.212 0.000 0.856 306 G HN 1.238 nan 8.290 nan 0.000 0.538 307 I N 1.518 121.848 120.570 -0.401 0.000 3.141 307 I HA 0.381 4.556 4.170 0.008 0.000 0.295 307 I C 1.528 177.025 176.117 -1.032 0.000 1.252 307 I CA 2.199 63.155 61.300 -0.574 0.000 1.406 307 I CB -0.229 37.469 38.000 -0.504 0.000 1.333 307 I HN 2.346 nan 8.210 nan 0.000 0.594 308 G N 3.087 111.421 108.800 -0.777 0.000 2.375 308 G HA2 0.396 4.360 3.960 0.008 0.000 0.663 308 G HA3 0.396 4.360 3.960 0.008 0.000 0.663 308 G C -0.765 174.036 174.900 -0.165 0.000 1.391 308 G CA -0.421 44.331 45.100 -0.580 0.000 0.949 308 G HN 0.933 nan 8.290 nan 0.000 0.646 309 A N 0.184 123.030 122.820 0.043 0.000 2.483 309 A HA 0.647 4.972 4.320 0.008 0.000 0.238 309 A C -0.351 177.347 177.584 0.190 0.000 1.070 309 A CA 0.372 52.478 52.037 0.115 0.000 0.770 309 A CB 0.436 19.520 19.000 0.140 0.000 1.008 309 A HN 1.924 nan 8.150 nan 0.000 0.497 310 F N 3.881 123.856 119.950 0.042 0.000 3.228 310 F HA 0.415 4.949 4.527 0.012 0.000 0.390 310 F C -2.385 173.514 175.800 0.166 0.000 1.235 310 F CA -2.398 55.664 58.000 0.103 0.000 1.236 310 F CB 1.170 40.140 39.000 -0.050 0.000 1.855 310 F HN 0.357 nan 8.300 nan 0.000 0.647 311 P HA -0.177 nan 4.420 nan 0.000 0.216 311 P C 1.390 178.846 177.300 0.261 0.000 1.157 311 P CA 2.450 65.716 63.100 0.277 0.000 0.880 311 P CB 0.169 32.036 31.700 0.278 0.000 0.791 312 T N -4.280 110.472 114.554 0.330 0.000 3.163 312 T HA 0.117 4.471 4.350 0.008 0.000 0.252 312 T C 0.484 175.081 174.700 -0.172 0.000 1.056 312 T CA -0.445 61.834 62.100 0.298 0.000 0.947 312 T CB -0.712 68.490 68.868 0.556 0.000 1.016 312 T HN 0.132 nan 8.240 nan 0.000 0.554 313 E N 1.814 121.541 120.200 -0.788 0.000 2.502 313 E HA -0.037 4.318 4.350 0.008 0.000 0.261 313 E C -0.472 175.861 176.600 -0.445 0.000 0.974 313 E CA 0.128 55.882 56.400 -1.078 0.000 0.936 313 E CB 0.363 29.458 29.700 -1.009 0.000 0.926 313 E HN 0.245 nan 8.360 nan 0.000 0.459 314 Q N 4.888 124.443 119.800 -0.408 0.000 2.456 314 Q HA 0.256 4.601 4.340 0.008 0.000 0.252 314 Q C -0.587 175.285 176.000 -0.213 0.000 1.042 314 Q CA -0.535 55.084 55.803 -0.306 0.000 0.766 314 Q CB 1.115 29.572 28.738 -0.469 0.000 1.196 314 Q HN 0.539 nan 8.270 nan 0.000 0.504 315 I N 3.468 123.950 120.570 -0.145 0.000 2.206 315 I HA 0.149 4.324 4.170 0.008 0.000 0.292 315 I C 0.041 176.106 176.117 -0.086 0.000 1.156 315 I CA -0.076 61.165 61.300 -0.098 0.000 1.356 315 I CB -1.447 36.513 38.000 -0.067 0.000 1.494 315 I HN 0.475 nan 8.210 nan 0.000 0.601 316 N N 2.263 120.900 118.700 -0.104 0.000 3.496 316 N HA 0.096 4.840 4.740 0.008 0.000 0.331 316 N C 0.366 175.816 175.510 -0.100 0.000 1.532 316 N CA -0.667 52.331 53.050 -0.088 0.000 0.863 316 N CB 0.433 38.871 38.487 -0.083 0.000 1.927 316 N HN 0.046 nan 8.380 nan 0.000 0.529 317 E N -0.271 119.877 120.200 -0.088 0.000 2.118 317 E HA -0.099 4.255 4.350 0.008 0.000 0.195 317 E C 1.266 177.787 176.600 -0.131 0.000 0.992 317 E CA 1.332 57.679 56.400 -0.089 0.000 0.804 317 E CB -0.272 29.387 29.700 -0.068 0.000 0.741 317 E HN 0.452 nan 8.360 nan 0.000 0.458 318 I N 1.743 122.207 120.570 -0.177 0.000 2.142 318 I HA -0.127 4.048 4.170 0.008 0.000 0.240 318 I C 2.589 178.509 176.117 -0.328 0.000 1.078 318 I CA 1.736 62.865 61.300 -0.285 0.000 1.343 318 I CB -1.861 35.884 38.000 -0.424 0.000 1.046 318 I HN 0.304 nan 8.210 nan 0.000 0.405 319 G N 1.020 109.638 108.800 -0.303 0.000 2.476 319 G HA2 -0.271 3.693 3.960 0.008 0.000 0.218 319 G HA3 -0.271 3.693 3.960 0.008 0.000 0.218 319 G C 1.282 176.087 174.900 -0.160 0.000 1.164 319 G CA 1.017 45.970 45.100 -0.245 0.000 0.768 319 G HN 0.332 nan 8.290 nan 0.000 0.560 320 D N 0.080 120.409 120.400 -0.118 0.000 2.149 320 D HA -0.108 4.537 4.640 0.008 0.000 0.198 320 D C 2.360 178.616 176.300 -0.073 0.000 0.990 320 D CA 0.663 54.624 54.000 -0.065 0.000 0.839 320 D CB -0.331 40.438 40.800 -0.051 0.000 0.948 320 D HN 0.285 nan 8.370 nan 0.000 0.460 321 L N 0.406 121.554 121.223 -0.126 0.000 2.027 321 L HA -0.082 4.262 4.340 0.008 0.000 0.206 321 L C 2.234 178.989 176.870 -0.193 0.000 1.074 321 L CA 1.275 56.031 54.840 -0.140 0.000 0.745 321 L CB -0.388 41.570 42.059 -0.168 0.000 0.898 321 L HN -0.013 nan 8.230 nan 0.000 0.433 322 L N -0.953 120.093 121.223 -0.294 0.000 2.131 322 L HA -0.225 4.120 4.340 0.008 0.000 0.210 322 L C 2.598 179.296 176.870 -0.288 0.000 1.092 322 L CA 1.344 55.906 54.840 -0.464 0.000 0.759 322 L CB -0.505 41.186 42.059 -0.613 0.000 0.903 322 L HN 0.466 nan 8.230 nan 0.000 0.435 323 Q N -0.224 119.502 119.800 -0.124 0.000 2.123 323 Q HA -0.140 4.205 4.340 0.008 0.000 0.199 323 Q C 1.997 178.033 176.000 0.059 0.000 0.966 323 Q CA 1.072 56.876 55.803 0.002 0.000 0.845 323 Q CB 0.245 29.022 28.738 0.065 0.000 0.907 323 Q HN 0.498 nan 8.270 nan 0.000 0.439 324 N N 0.315 119.058 118.700 0.073 0.000 2.148 324 N HA -0.078 4.667 4.740 0.008 0.000 0.186 324 N C 1.616 177.204 175.510 0.131 0.000 1.031 324 N CA 1.060 54.218 53.050 0.180 0.000 0.848 324 N CB -0.136 38.424 38.487 0.122 0.000 1.005 324 N HN 0.198 nan 8.380 nan 0.000 0.427 325 R N 0.016 120.503 120.500 -0.021 0.000 2.148 325 R HA 0.019 4.363 4.340 0.008 0.000 0.227 325 R C 1.910 178.101 176.300 -0.181 0.000 1.103 325 R CA 1.129 57.173 56.100 -0.094 0.000 0.983 325 R CB -0.231 29.991 30.300 -0.129 0.000 0.874 325 R HN 0.195 nan 8.270 nan 0.000 0.451 326 G N -1.215 107.493 108.800 -0.154 0.000 2.986 326 G HA2 -0.072 3.893 3.960 0.008 0.000 0.213 326 G HA3 -0.072 3.893 3.960 0.008 0.000 0.213 326 G C -0.323 174.441 174.900 -0.225 0.000 1.156 326 G CA -0.225 44.804 45.100 -0.119 0.000 0.763 326 G HN 0.510 nan 8.290 nan 0.000 0.547 327 H N 0.100 118.857 119.070 -0.522 0.000 2.756 327 H HA -0.099 4.461 4.556 0.007 0.000 0.315 327 H C -0.346 174.109 175.328 -1.455 0.000 1.210 327 H CA 0.055 55.271 56.048 -1.387 0.000 1.150 327 H CB -0.712 28.571 29.762 -0.798 0.000 1.463 327 H HN 0.316 nan 8.280 nan 0.000 0.427 328 E N 0.912 120.702 120.200 -0.684 0.000 1.852 328 E HA 0.071 4.426 4.350 0.008 0.000 0.276 328 E C -0.084 176.457 176.600 -0.098 0.000 1.163 328 E CA 0.262 56.488 56.400 -0.290 0.000 1.117 328 E CB -0.411 29.288 29.700 -0.002 0.000 1.124 328 E HN 0.406 nan 8.360 nan 0.000 0.458 329 W N -0.686 120.659 121.300 0.076 0.000 3.213 329 W HA 0.547 5.211 4.660 0.006 0.000 0.318 329 W C 0.072 176.612 176.519 0.035 0.000 1.248 329 W CA -1.808 55.562 57.345 0.041 0.000 1.187 329 W CB -0.164 29.306 29.460 0.017 0.000 1.403 329 W HN 0.224 nan 8.180 nan 0.000 0.556 330 G N 1.156 110.143 108.800 0.311 0.000 2.224 330 G HA2 0.151 4.116 3.960 0.008 0.000 0.239 330 G HA3 0.151 4.116 3.960 0.008 0.000 0.239 330 G C 0.410 175.466 174.900 0.260 0.000 1.240 330 G CA 0.205 45.430 45.100 0.208 0.000 0.896 330 G HN 1.241 nan 8.290 nan 0.000 0.496 331 V N 2.310 122.335 119.914 0.184 0.000 2.809 331 V HA -0.071 4.054 4.120 0.008 0.000 0.256 331 V C 2.470 178.640 176.094 0.126 0.000 1.080 331 V CA 2.890 65.292 62.300 0.170 0.000 1.102 331 V CB -0.289 31.602 31.823 0.115 0.000 0.705 331 V HN 0.999 nan 8.190 nan 0.000 0.475 332 T N -3.981 110.635 114.554 0.104 0.000 3.026 332 T HA -0.023 4.331 4.350 0.008 0.000 0.245 332 T C 1.791 176.521 174.700 0.050 0.000 1.004 332 T CA 1.011 63.153 62.100 0.070 0.000 1.069 332 T CB -0.117 68.791 68.868 0.067 0.000 1.005 332 T HN 0.562 nan 8.240 nan 0.000 0.472 333 T N -1.306 113.283 114.554 0.058 0.000 2.939 333 T HA 0.447 4.801 4.350 0.008 0.000 0.254 333 T C 2.114 176.825 174.700 0.020 0.000 1.041 333 T CA 1.209 63.330 62.100 0.035 0.000 1.142 333 T CB -0.601 68.291 68.868 0.039 0.000 0.874 333 T HN 1.141 nan 8.240 nan 0.000 0.452 334 G N 1.377 110.208 108.800 0.051 0.000 2.195 334 G HA2 -0.193 3.772 3.960 0.008 0.000 0.224 334 G HA3 -0.193 3.772 3.960 0.008 0.000 0.224 334 G C 0.181 175.104 174.900 0.040 0.000 0.990 334 G CA -0.312 44.784 45.100 -0.007 0.000 0.639 334 G HN 0.588 nan 8.290 nan 0.000 0.514 335 R N 1.273 121.818 120.500 0.075 0.000 2.538 335 R HA 0.212 4.556 4.340 0.008 0.000 0.282 335 R C 0.800 177.196 176.300 0.160 0.000 1.009 335 R CA 0.313 56.461 56.100 0.080 0.000 1.063 335 R CB 0.235 30.570 30.300 0.057 0.000 0.945 335 R HN 0.473 nan 8.270 nan 0.000 0.414 336 K N 3.571 124.057 120.400 0.144 0.000 2.326 336 K HA 0.141 4.466 4.320 0.008 0.000 0.275 336 K C 0.425 177.109 176.600 0.140 0.000 1.018 336 K CA -0.147 56.265 56.287 0.207 0.000 0.962 336 K CB 0.827 33.424 32.500 0.160 0.000 0.953 336 K HN 0.263 nan 8.250 nan 0.000 0.475 337 R N 2.311 122.898 120.500 0.145 0.000 2.457 337 R HA 0.241 4.586 4.340 0.008 0.000 0.284 337 R C -0.115 176.252 176.300 0.111 0.000 1.024 337 R CA -0.749 55.407 56.100 0.093 0.000 1.025 337 R CB 0.950 31.300 30.300 0.082 0.000 1.063 337 R HN 0.446 nan 8.270 nan 0.000 0.493 338 R N 0.927 121.493 120.500 0.111 0.000 2.491 338 R HA 0.186 4.531 4.340 0.008 0.000 0.283 338 R C -0.496 176.024 176.300 0.367 0.000 1.072 338 R CA -0.087 56.143 56.100 0.216 0.000 1.048 338 R CB 0.462 30.936 30.300 0.291 0.000 0.983 338 R HN 0.504 nan 8.270 nan 0.000 0.450 339 C N 1.687 121.135 119.300 0.247 0.000 2.507 339 C HA 0.876 5.341 4.460 0.008 0.000 0.319 339 C C 0.626 175.617 174.990 0.001 0.000 1.208 339 C CA -0.474 58.683 59.018 0.232 0.000 1.619 339 C CB 1.525 29.315 27.740 0.084 0.000 2.230 339 C HN 0.994 nan 8.230 nan 0.000 0.492 340 G N 0.321 109.192 108.800 0.118 0.000 2.687 340 G HA2 0.617 4.581 3.960 0.008 0.000 0.291 340 G HA3 0.617 4.581 3.960 0.008 0.000 0.291 340 G C -1.659 173.306 174.900 0.108 0.000 1.420 340 G CA -0.694 44.321 45.100 -0.142 0.000 0.796 340 G HN 0.734 nan 8.290 nan 0.000 0.485 341 W N -0.575 120.847 121.300 0.202 0.000 2.112 341 W HA 0.454 5.115 4.660 0.002 0.000 0.349 341 W C 0.831 177.566 176.519 0.360 0.000 1.289 341 W CA -0.563 56.941 57.345 0.265 0.000 1.256 341 W CB 0.627 30.235 29.460 0.246 0.000 1.148 341 W HN 0.415 nan 8.180 nan 0.000 0.590 342 L N 2.847 124.465 121.223 0.659 0.000 2.506 342 L HA -0.003 4.341 4.340 0.008 0.000 0.281 342 L C -0.110 177.017 176.870 0.428 0.000 1.228 342 L CA 0.913 56.039 54.840 0.476 0.000 0.850 342 L CB 0.110 42.419 42.059 0.415 0.000 1.110 342 L HN 0.314 nan 8.230 nan 0.000 0.496 343 D N 3.919 124.522 120.400 0.338 0.000 2.505 343 D HA 0.167 4.811 4.640 0.008 0.000 0.250 343 D C 0.637 177.026 176.300 0.149 0.000 1.164 343 D CA -0.311 53.857 54.000 0.280 0.000 0.870 343 D CB 0.978 42.008 40.800 0.383 0.000 1.160 343 D HN 0.637 nan 8.370 nan 0.000 0.549 344 L N 2.727 124.003 121.223 0.090 0.000 2.291 344 L HA -0.076 4.269 4.340 0.008 0.000 0.214 344 L C 2.254 179.109 176.870 -0.024 0.000 1.120 344 L CA 0.449 55.314 54.840 0.042 0.000 0.799 344 L CB -0.143 41.943 42.059 0.045 0.000 0.925 344 L HN 0.452 nan 8.230 nan 0.000 0.446 345 M N -0.106 119.416 119.600 -0.130 0.000 2.132 345 M HA -0.161 4.323 4.480 0.008 0.000 0.263 345 M C 2.474 178.747 176.300 -0.044 0.000 1.065 345 M CA 1.823 56.991 55.300 -0.221 0.000 1.122 345 M CB -0.765 31.292 32.600 -0.904 0.000 1.365 345 M HN 0.330 nan 8.290 nan 0.000 0.411 346 I N -1.231 119.305 120.570 -0.056 0.000 2.353 346 I HA -0.147 4.027 4.170 0.008 0.000 0.248 346 I C 1.930 177.956 176.117 -0.152 0.000 1.119 346 I CA 1.342 62.432 61.300 -0.350 0.000 1.417 346 I CB -0.927 36.836 38.000 -0.395 0.000 1.078 346 I HN 0.031 nan 8.210 nan 0.000 0.421 347 L N 0.823 122.024 121.223 -0.037 0.000 2.042 347 L HA -0.144 4.200 4.340 0.008 0.000 0.210 347 L C 2.776 179.685 176.870 0.066 0.000 1.076 347 L CA 1.869 56.727 54.840 0.031 0.000 0.749 347 L CB -1.022 41.070 42.059 0.054 0.000 0.893 347 L HN 0.261 nan 8.230 nan 0.000 0.432 348 R N -2.615 117.919 120.500 0.055 0.000 2.090 348 R HA -0.182 4.163 4.340 0.008 0.000 0.228 348 R C 2.199 178.535 176.300 0.060 0.000 1.110 348 R CA 1.211 57.361 56.100 0.083 0.000 0.973 348 R CB -0.548 29.793 30.300 0.069 0.000 0.869 348 R HN 0.334 nan 8.270 nan 0.000 0.440 349 Y N 1.035 121.274 120.300 -0.102 0.000 2.128 349 Y HA -0.242 4.313 4.550 0.009 0.000 0.284 349 Y C 2.133 177.912 175.900 -0.201 0.000 1.154 349 Y CA 1.435 59.442 58.100 -0.154 0.000 1.149 349 Y CB -0.607 37.676 38.460 -0.295 0.000 0.976 349 Y HN 0.068 nan 8.280 nan 0.000 0.505 350 A N -0.499 122.170 122.820 -0.251 0.000 1.948 350 A HA -0.294 4.031 4.320 0.008 0.000 0.220 350 A C 2.322 179.650 177.584 -0.427 0.000 1.177 350 A CA 2.055 53.903 52.037 -0.315 0.000 0.636 350 A CB -1.382 17.607 19.000 -0.017 0.000 0.815 350 A HN 0.806 nan 8.150 nan 0.000 0.449 351 H N -0.991 117.859 119.070 -0.367 0.000 2.363 351 H HA -0.007 4.554 4.556 0.007 0.000 0.301 351 H C 2.084 177.157 175.328 -0.424 0.000 1.074 351 H CA 1.376 57.162 56.048 -0.437 0.000 1.354 351 H CB -0.085 29.601 29.762 -0.127 0.000 1.397 351 H HN 0.472 nan 8.280 nan 0.000 0.516 352 M N 0.162 119.510 119.600 -0.420 0.000 2.108 352 M HA -0.176 4.308 4.480 0.008 0.000 0.261 352 M C 2.412 178.391 176.300 -0.534 0.000 1.066 352 M CA 1.266 56.303 55.300 -0.439 0.000 1.107 352 M CB -0.115 32.313 32.600 -0.287 0.000 1.356 352 M HN 0.134 nan 8.290 nan 0.000 0.406 353 V N 0.401 119.916 119.914 -0.665 0.000 2.346 353 V HA -0.171 3.953 4.120 0.008 0.000 0.244 353 V C 1.815 177.542 176.094 -0.612 0.000 1.037 353 V CA 1.575 63.426 62.300 -0.749 0.000 1.029 353 V CB -0.664 30.555 31.823 -1.006 0.000 0.663 353 V HN 0.464 nan 8.190 nan 0.000 0.454 354 N N 0.014 118.315 118.700 -0.665 0.000 2.405 354 N HA 0.097 4.841 4.740 0.008 0.000 0.175 354 N C 1.450 176.649 175.510 -0.517 0.000 1.051 354 N CA 0.988 53.665 53.050 -0.622 0.000 0.899 354 N CB 0.313 38.265 38.487 -0.892 0.000 1.000 354 N HN 0.528 nan 8.380 nan 0.000 0.451 355 G N 1.714 110.172 108.800 -0.568 0.000 2.359 355 G HA2 -0.286 3.679 3.960 0.008 0.000 0.298 355 G HA3 -0.286 3.679 3.960 0.008 0.000 0.298 355 G C -0.153 174.748 174.900 0.002 0.000 1.030 355 G CA -0.201 44.678 45.100 -0.368 0.000 1.149 355 G HN 0.303 nan 8.290 nan 0.000 0.512 356 F N -0.283 119.864 119.950 0.329 0.000 2.595 356 F HA 0.247 4.778 4.527 0.007 0.000 0.359 356 F C 2.151 178.029 175.800 0.131 0.000 1.147 356 F CA 0.572 58.672 58.000 0.166 0.000 1.341 356 F CB 0.835 39.881 39.000 0.076 0.000 1.104 356 F HN 0.297 nan 8.300 nan 0.000 0.603 357 T N -0.516 114.201 114.554 0.272 0.000 3.023 357 T HA 0.575 4.929 4.350 0.008 0.000 0.249 357 T C 0.189 175.006 174.700 0.195 0.000 1.050 357 T CA 0.325 62.523 62.100 0.163 0.000 1.088 357 T CB 0.337 69.246 68.868 0.068 0.000 0.946 357 T HN 0.706 nan 8.240 nan 0.000 0.480 358 A N 0.381 123.358 122.820 0.262 0.000 2.608 358 A HA 0.722 5.047 4.320 0.008 0.000 0.292 358 A C -1.648 176.049 177.584 0.188 0.000 1.066 358 A CA -1.037 51.163 52.037 0.272 0.000 0.676 358 A CB 0.886 20.125 19.000 0.398 0.000 1.277 358 A HN 0.327 nan 8.150 nan 0.000 0.413 359 L N 0.152 121.408 121.223 0.056 0.000 2.286 359 L HA 0.897 5.242 4.340 0.008 0.000 0.265 359 L C 0.308 177.203 176.870 0.042 0.000 1.012 359 L CA -0.944 53.871 54.840 -0.042 0.000 0.818 359 L CB 2.141 44.141 42.059 -0.100 0.000 1.337 359 L HN 0.931 nan 8.230 nan 0.000 0.438 360 A N 1.865 124.702 122.820 0.028 0.000 2.363 360 A HA 0.604 4.928 4.320 0.008 0.000 0.296 360 A C -1.219 176.386 177.584 0.034 0.000 1.237 360 A CA -0.352 51.748 52.037 0.104 0.000 0.773 360 A CB 0.897 19.920 19.000 0.038 0.000 1.153 360 A HN 0.486 nan 8.150 nan 0.000 0.473 361 L N 3.837 125.102 121.223 0.070 0.000 2.278 361 L HA 0.598 4.942 4.340 0.008 0.000 0.287 361 L C 0.651 177.572 176.870 0.085 0.000 1.072 361 L CA 0.600 55.486 54.840 0.077 0.000 0.819 361 L CB 0.905 43.033 42.059 0.115 0.000 1.176 361 L HN 0.743 nan 8.230 nan 0.000 0.435 362 T N 0.798 115.385 114.554 0.055 0.000 2.940 362 T HA 0.476 4.830 4.350 0.008 0.000 0.288 362 T C 0.265 175.010 174.700 0.075 0.000 1.033 362 T CA -0.746 61.380 62.100 0.043 0.000 1.033 362 T CB 1.365 70.224 68.868 -0.015 0.000 1.079 362 T HN 0.603 nan 8.240 nan 0.000 0.496 363 K N -0.223 120.229 120.400 0.087 0.000 3.160 363 K HA -0.163 4.161 4.320 0.008 0.000 0.280 363 K C 0.847 177.587 176.600 0.232 0.000 1.154 363 K CA 0.549 56.924 56.287 0.147 0.000 0.822 363 K CB -1.527 31.077 32.500 0.173 0.000 1.239 363 K HN 0.590 nan 8.250 nan 0.000 0.489 364 L N 1.875 123.229 121.223 0.218 0.000 2.187 364 L HA -0.194 4.151 4.340 0.008 0.000 0.213 364 L C 2.177 179.234 176.870 0.312 0.000 1.100 364 L CA 2.487 57.500 54.840 0.287 0.000 0.765 364 L CB -0.229 41.965 42.059 0.225 0.000 0.904 364 L HN 0.342 nan 8.230 nan 0.000 0.437 365 D N -0.643 119.885 120.400 0.213 0.000 2.218 365 D HA -0.233 4.412 4.640 0.008 0.000 0.204 365 D C 2.022 178.390 176.300 0.112 0.000 0.976 365 D CA 1.098 55.207 54.000 0.181 0.000 0.853 365 D CB -0.381 40.482 40.800 0.105 0.000 0.939 365 D HN 0.340 nan 8.370 nan 0.000 0.481 366 I N 1.243 121.872 120.570 0.098 0.000 2.315 366 I HA -0.207 3.968 4.170 0.008 0.000 0.251 366 I C 2.397 178.465 176.117 -0.083 0.000 1.125 366 I CA 0.705 62.000 61.300 -0.008 0.000 1.392 366 I CB -0.995 37.003 38.000 -0.003 0.000 1.065 366 I HN 0.112 nan 8.210 nan 0.000 0.424 367 L N -0.054 121.147 121.223 -0.037 0.000 2.591 367 L HA -0.001 4.343 4.340 0.008 0.000 0.228 367 L C 1.676 178.261 176.870 -0.474 0.000 1.133 367 L CA 0.036 54.736 54.840 -0.233 0.000 0.880 367 L CB -0.524 41.383 42.059 -0.253 0.000 1.033 367 L HN 0.092 nan 8.230 nan 0.000 0.450 368 D N 0.432 120.702 120.400 -0.218 0.000 2.228 368 D HA -0.161 4.483 4.640 0.008 0.000 0.203 368 D C 2.218 178.289 176.300 -0.381 0.000 0.988 368 D CA 1.126 54.959 54.000 -0.279 0.000 0.864 368 D CB 0.109 40.937 40.800 0.048 0.000 0.928 368 D HN 0.156 nan 8.370 nan 0.000 0.469 369 V N 0.603 120.349 119.914 -0.279 0.000 2.788 369 V HA -0.053 4.072 4.120 0.008 0.000 0.251 369 V C 1.339 177.282 176.094 -0.251 0.000 1.068 369 V CA 0.283 62.451 62.300 -0.220 0.000 1.090 369 V CB -0.115 31.618 31.823 -0.150 0.000 0.710 369 V HN 0.130 nan 8.190 nan 0.000 0.467 370 L N -0.096 120.933 121.223 -0.324 0.000 2.461 370 L HA 0.064 4.408 4.340 0.008 0.000 0.272 370 L C 1.713 178.410 176.870 -0.288 0.000 1.197 370 L CA 0.417 55.095 54.840 -0.269 0.000 0.836 370 L CB 0.558 42.469 42.059 -0.246 0.000 1.105 370 L HN 0.060 nan 8.230 nan 0.000 0.477 371 S N 0.884 116.476 115.700 -0.181 0.000 2.425 371 S HA -0.003 4.472 4.470 0.008 0.000 0.225 371 S C 0.233 174.744 174.600 -0.149 0.000 1.024 371 S CA 0.433 58.544 58.200 -0.149 0.000 0.951 371 S CB 0.139 63.282 63.200 -0.096 0.000 0.796 371 S HN 0.776 nan 8.310 nan 0.000 0.498 372 E N 0.605 120.716 120.200 -0.148 0.000 2.321 372 E HA 0.419 4.774 4.350 0.008 0.000 0.281 372 E C -1.317 175.165 176.600 -0.198 0.000 0.910 372 E CA -0.929 55.377 56.400 -0.158 0.000 0.770 372 E CB 1.002 30.625 29.700 -0.129 0.000 1.225 372 E HN 0.092 nan 8.360 nan 0.000 0.417 373 I N 1.517 121.934 120.570 -0.254 0.000 2.412 373 I HA 0.417 4.591 4.170 0.008 0.000 0.296 373 I C 0.020 175.751 176.117 -0.643 0.000 0.987 373 I CA -0.910 60.173 61.300 -0.361 0.000 1.180 373 I CB 1.065 38.947 38.000 -0.196 0.000 1.340 373 I HN 0.568 nan 8.210 nan 0.000 0.455 374 K N 3.932 123.435 120.400 -1.494 0.000 2.159 374 K HA 0.655 4.979 4.320 0.008 0.000 0.266 374 K C -0.811 175.313 176.600 -0.794 0.000 0.975 374 K CA -0.610 54.854 56.287 -1.371 0.000 0.865 374 K CB 2.529 33.712 32.500 -2.194 0.000 1.087 374 K HN 0.536 nan 8.250 nan 0.000 0.446 375 V N 0.420 120.197 119.914 -0.229 0.000 2.623 375 V HA 0.606 4.731 4.120 0.008 0.000 0.304 375 V C -0.300 175.948 176.094 0.256 0.000 1.054 375 V CA -0.537 61.828 62.300 0.109 0.000 0.882 375 V CB 1.603 33.439 31.823 0.022 0.000 1.002 375 V HN 0.804 nan 8.190 nan 0.000 0.424 376 G N 4.731 113.715 108.800 0.307 0.000 2.361 376 G HA2 0.455 4.419 3.960 0.008 0.000 0.260 376 G HA3 0.455 4.419 3.960 0.008 0.000 0.260 376 G C 0.525 175.434 174.900 0.014 0.000 1.261 376 G CA 0.154 45.250 45.100 -0.006 0.000 0.897 376 G HN 1.538 nan 8.290 nan 0.000 0.499 377 I N 0.061 120.614 120.570 -0.029 0.000 4.139 377 I HA 0.342 4.516 4.170 0.008 0.000 0.320 377 I C 0.672 176.751 176.117 -0.063 0.000 1.290 377 I CA -0.073 61.229 61.300 0.003 0.000 1.253 377 I CB 0.383 38.432 38.000 0.083 0.000 1.122 377 I HN 0.438 nan 8.210 nan 0.000 0.421 378 S N -0.812 114.823 115.700 -0.108 0.000 2.625 378 S HA 0.630 5.104 4.470 0.008 0.000 0.271 378 S C -1.506 173.063 174.600 -0.052 0.000 1.161 378 S CA -0.621 57.504 58.200 -0.125 0.000 0.820 378 S CB 1.802 64.981 63.200 -0.034 0.000 1.137 378 S HN 0.112 nan 8.310 nan 0.000 0.470 379 Y N 1.181 121.449 120.300 -0.053 0.000 2.393 379 Y HA 0.660 5.214 4.550 0.007 0.000 0.341 379 Y C -0.006 175.842 175.900 -0.087 0.000 0.988 379 Y CA -1.404 56.649 58.100 -0.080 0.000 1.078 379 Y CB 1.967 40.364 38.460 -0.106 0.000 1.203 379 Y HN 0.912 nan 8.280 nan 0.000 0.453 380 K N 2.593 123.046 120.400 0.089 0.000 2.413 380 K HA 0.483 4.807 4.320 0.008 0.000 0.257 380 K C -0.795 175.797 176.600 -0.012 0.000 0.946 380 K CA -0.638 55.664 56.287 0.025 0.000 0.823 380 K CB 1.956 34.471 32.500 0.025 0.000 1.109 380 K HN 0.491 nan 8.250 nan 0.000 0.427 381 L N 2.449 123.656 121.223 -0.027 0.000 1.995 381 L HA 0.122 4.467 4.340 0.008 0.000 0.206 381 L C 0.216 177.077 176.870 -0.016 0.000 1.098 381 L CA 1.504 56.321 54.840 -0.038 0.000 0.762 381 L CB -0.417 41.622 42.059 -0.033 0.000 0.900 381 L HN 0.824 nan 8.230 nan 0.000 0.441 382 N N -0.261 118.439 118.700 0.001 0.000 2.699 382 N HA 0.331 5.076 4.740 0.008 0.000 0.317 382 N C 0.601 176.118 175.510 0.012 0.000 1.661 382 N CA 0.751 53.805 53.050 0.007 0.000 0.979 382 N CB 0.833 39.327 38.487 0.013 0.000 1.329 382 N HN 0.599 nan 8.380 nan 0.000 0.497 383 G N 1.048 109.855 108.800 0.011 0.000 2.258 383 G HA2 -0.290 3.674 3.960 0.008 0.000 0.233 383 G HA3 -0.290 3.674 3.960 0.008 0.000 0.233 383 G C 0.138 175.049 174.900 0.018 0.000 1.006 383 G CA 0.131 45.240 45.100 0.016 0.000 0.620 383 G HN 0.518 nan 8.290 nan 0.000 0.511 384 K N 0.272 120.682 120.400 0.017 0.000 2.118 384 K HA 0.720 5.045 4.320 0.008 0.000 0.267 384 K C 0.013 176.621 176.600 0.014 0.000 0.991 384 K CA -0.942 55.357 56.287 0.020 0.000 0.916 384 K CB 1.635 34.151 32.500 0.028 0.000 1.041 384 K HN 0.183 nan 8.250 nan 0.000 0.455 385 R N 3.741 124.251 120.500 0.017 0.000 2.220 385 R HA 0.200 4.544 4.340 0.008 0.000 0.340 385 R C -0.153 176.146 176.300 -0.003 0.000 1.076 385 R CA -0.467 55.640 56.100 0.011 0.000 0.920 385 R CB 0.060 30.370 30.300 0.017 0.000 1.062 385 R HN 0.824 nan 8.270 nan 0.000 0.469 386 I N 3.001 123.540 120.570 -0.052 0.000 2.440 386 I HA 0.455 4.630 4.170 0.008 0.000 0.294 386 I C -1.898 174.136 176.117 -0.139 0.000 0.995 386 I CA -2.269 58.942 61.300 -0.149 0.000 1.306 386 I CB 1.853 39.577 38.000 -0.461 0.000 1.407 386 I HN 0.517 nan 8.210 nan 0.000 0.501 387 P HA 0.093 nan 4.420 nan 0.000 0.261 387 P C -0.565 176.804 177.300 0.115 0.000 1.268 387 P CA 0.521 63.650 63.100 0.047 0.000 0.833 387 P CB -0.069 31.698 31.700 0.112 0.000 1.231 388 Y N -1.900 118.471 120.300 0.117 0.000 2.567 388 Y HA 0.658 5.214 4.550 0.009 0.000 0.333 388 Y C -0.511 175.513 175.900 0.208 0.000 1.106 388 Y CA -2.518 55.676 58.100 0.157 0.000 1.157 388 Y CB 0.139 38.675 38.460 0.127 0.000 1.277 388 Y HN -0.310 nan 8.280 nan 0.000 0.490 389 F N 3.699 123.738 119.950 0.148 0.000 2.424 389 F HA 0.561 5.093 4.527 0.008 0.000 0.356 389 F C -2.420 173.417 175.800 0.062 0.000 1.110 389 F CA -3.189 54.806 58.000 -0.008 0.000 1.161 389 F CB 0.709 39.441 39.000 -0.447 0.000 1.115 389 F HN 0.355 nan 8.300 nan 0.000 0.507 390 P HA 0.065 nan 4.420 nan 0.000 0.262 390 P C -0.320 176.880 177.300 -0.167 0.000 1.182 390 P CA 0.352 63.362 63.100 -0.148 0.000 0.761 390 P CB 1.013 32.551 31.700 -0.270 0.000 0.795 391 A N 3.468 126.304 122.820 0.026 0.000 1.975 391 A HA -0.042 4.283 4.320 0.008 0.000 0.215 391 A C 1.100 178.726 177.584 0.070 0.000 1.170 391 A CA 0.752 52.831 52.037 0.069 0.000 0.656 391 A CB -0.414 18.640 19.000 0.089 0.000 0.821 391 A HN 0.656 nan 8.150 nan 0.000 0.449 392 N N -0.637 118.089 118.700 0.044 0.000 2.492 392 N HA 0.086 4.830 4.740 0.008 0.000 0.289 392 N C 0.237 175.775 175.510 0.047 0.000 1.133 392 N CA -0.422 52.663 53.050 0.057 0.000 0.961 392 N CB 0.950 39.464 38.487 0.045 0.000 1.186 392 N HN 0.096 nan 8.380 nan 0.000 0.493 393 Q N 1.564 121.410 119.800 0.076 0.000 2.020 393 Q HA -0.149 4.195 4.340 0.008 0.000 0.202 393 Q C 1.138 177.175 176.000 0.062 0.000 0.982 393 Q CA 1.853 57.718 55.803 0.103 0.000 0.838 393 Q CB -0.293 28.536 28.738 0.152 0.000 0.899 393 Q HN 0.649 nan 8.270 nan 0.000 0.423 394 E N 0.399 120.628 120.200 0.047 0.000 2.070 394 E HA -0.161 4.193 4.350 0.008 0.000 0.197 394 E C 1.959 178.562 176.600 0.006 0.000 1.004 394 E CA 0.913 57.331 56.400 0.030 0.000 0.805 394 E CB -0.296 29.420 29.700 0.027 0.000 0.744 394 E HN 0.264 nan 8.360 nan 0.000 0.451 395 I N -0.017 120.550 120.570 -0.004 0.000 2.202 395 I HA -0.163 4.012 4.170 0.008 0.000 0.242 395 I C 2.289 178.350 176.117 -0.093 0.000 1.091 395 I CA 0.693 61.974 61.300 -0.032 0.000 1.368 395 I CB -0.983 37.010 38.000 -0.012 0.000 1.058 395 I HN 0.171 nan 8.210 nan 0.000 0.410 396 L N 0.887 122.043 121.223 -0.111 0.000 2.079 396 L HA -0.240 4.104 4.340 0.008 0.000 0.210 396 L C 2.523 179.313 176.870 -0.133 0.000 1.081 396 L CA 1.824 56.548 54.840 -0.193 0.000 0.752 396 L CB -0.744 41.227 42.059 -0.146 0.000 0.896 396 L HN 0.209 nan 8.230 nan 0.000 0.433 397 Q N -0.543 119.231 119.800 -0.043 0.000 2.291 397 Q HA -0.171 4.174 4.340 0.008 0.000 0.205 397 Q C 1.988 177.964 176.000 -0.040 0.000 0.970 397 Q CA 1.509 57.304 55.803 -0.013 0.000 0.876 397 Q CB 0.014 28.765 28.738 0.022 0.000 0.935 397 Q HN 0.476 nan 8.270 nan 0.000 0.455 398 K N -0.462 119.901 120.400 -0.061 0.000 2.365 398 K HA 0.059 4.384 4.320 0.008 0.000 0.197 398 K C 0.293 176.839 176.600 -0.091 0.000 1.042 398 K CA 0.482 56.735 56.287 -0.057 0.000 0.987 398 K CB 0.204 32.680 32.500 -0.040 0.000 0.779 398 K HN 0.192 nan 8.250 nan 0.000 0.484 399 V N 0.859 120.669 119.914 -0.173 0.000 2.740 399 V HA 0.068 4.193 4.120 0.008 0.000 0.303 399 V C -0.094 175.910 176.094 -0.150 0.000 1.054 399 V CA -0.369 61.793 62.300 -0.230 0.000 1.106 399 V CB 0.787 32.278 31.823 -0.552 0.000 0.957 399 V HN 0.023 nan 8.190 nan 0.000 0.486 400 E N 3.530 123.685 120.200 -0.076 0.000 2.151 400 E HA 0.446 4.800 4.350 0.008 0.000 0.275 400 E C -0.621 175.984 176.600 0.008 0.000 0.936 400 E CA -0.651 55.741 56.400 -0.014 0.000 0.777 400 E CB 2.034 31.740 29.700 0.011 0.000 1.108 400 E HN 0.679 nan 8.360 nan 0.000 0.401 401 V N 2.659 122.575 119.914 0.004 0.000 2.614 401 V HA 0.037 4.162 4.120 0.008 0.000 0.291 401 V C 0.622 176.580 176.094 -0.228 0.000 1.049 401 V CA -0.069 62.176 62.300 -0.091 0.000 1.038 401 V CB 0.928 32.564 31.823 -0.312 0.000 0.980 401 V HN 0.606 nan 8.190 nan 0.000 0.481 402 E N 3.026 123.104 120.200 -0.204 0.000 2.134 402 E HA 0.402 4.757 4.350 0.008 0.000 0.278 402 E C -1.550 174.907 176.600 -0.239 0.000 0.959 402 E CA -0.471 55.852 56.400 -0.130 0.000 0.783 402 E CB 0.775 30.458 29.700 -0.029 0.000 1.095 402 E HN 0.601 nan 8.360 nan 0.000 0.399 403 Y N 2.078 122.400 120.300 0.038 0.000 2.534 403 Y HA 0.361 4.913 4.550 0.005 0.000 0.329 403 Y C -0.103 175.780 175.900 -0.029 0.000 1.154 403 Y CA -0.863 57.228 58.100 -0.015 0.000 1.192 403 Y CB 1.653 40.065 38.460 -0.080 0.000 1.275 403 Y HN 0.491 nan 8.280 nan 0.000 0.491 404 E N 0.269 120.550 120.200 0.136 0.000 2.216 404 E HA 0.369 4.723 4.350 0.008 0.000 0.260 404 E C -1.531 175.001 176.600 -0.113 0.000 0.880 404 E CA -0.506 55.915 56.400 0.035 0.000 0.765 404 E CB 1.042 30.796 29.700 0.089 0.000 1.174 404 E HN 0.528 nan 8.360 nan 0.000 0.417 405 T N 5.295 119.779 114.554 -0.116 0.000 2.743 405 T HA 0.432 4.786 4.350 0.008 0.000 0.293 405 T C -0.181 174.421 174.700 -0.163 0.000 0.945 405 T CA -0.377 61.603 62.100 -0.199 0.000 1.030 405 T CB 0.085 68.853 68.868 -0.165 0.000 0.912 405 T HN 0.356 nan 8.240 nan 0.000 0.483 406 L N 5.666 126.770 121.223 -0.199 0.000 2.330 406 L HA 0.586 4.931 4.340 0.008 0.000 0.271 406 L C -2.110 174.717 176.870 -0.071 0.000 1.013 406 L CA -2.716 52.055 54.840 -0.114 0.000 0.816 406 L CB 1.767 43.751 42.059 -0.125 0.000 1.287 406 L HN 0.344 nan 8.230 nan 0.000 0.435 407 P HA 0.161 nan 4.420 nan 0.000 0.284 407 P C -0.378 176.936 177.300 0.024 0.000 1.253 407 P CA -0.179 62.916 63.100 -0.008 0.000 0.800 407 P CB 1.337 33.050 31.700 0.022 0.000 0.961 408 G N 1.310 110.057 108.800 -0.088 0.000 2.562 408 G HA2 0.242 4.206 3.960 0.008 0.000 0.275 408 G HA3 0.242 4.206 3.960 0.008 0.000 0.275 408 G C 0.183 175.070 174.900 -0.020 0.000 1.196 408 G CA -0.868 44.088 45.100 -0.240 0.000 0.908 408 G HN 0.685 nan 8.290 nan 0.000 0.524 409 W N -1.606 119.655 121.300 -0.065 0.000 3.077 409 W HA 0.349 5.015 4.660 0.009 0.000 0.266 409 W C 0.848 177.338 176.519 -0.048 0.000 1.300 409 W CA -0.679 56.635 57.345 -0.053 0.000 1.586 409 W CB -0.040 29.386 29.460 -0.057 0.000 1.103 409 W HN 0.431 nan 8.180 nan 0.000 0.652 410 K N 1.185 121.450 120.400 -0.224 0.000 3.356 410 K HA -0.055 4.269 4.320 0.008 0.000 0.270 410 K C -0.078 176.507 176.600 -0.024 0.000 0.901 410 K CA 0.706 56.897 56.287 -0.160 0.000 0.688 410 K CB -1.810 30.630 32.500 -0.100 0.000 1.460 410 K HN 0.434 nan 8.250 nan 0.000 0.458 411 A N 0.700 123.555 122.820 0.057 0.000 2.604 411 A HA 0.391 4.716 4.320 0.008 0.000 0.295 411 A C -1.380 176.302 177.584 0.163 0.000 1.067 411 A CA -0.911 51.200 52.037 0.123 0.000 0.683 411 A CB 1.469 20.564 19.000 0.159 0.000 1.281 411 A HN 0.197 nan 8.150 nan 0.000 0.407 412 D N 1.255 121.712 120.400 0.095 0.000 2.371 412 D HA 0.345 4.989 4.640 0.008 0.000 0.256 412 D C 1.291 177.648 176.300 0.095 0.000 1.193 412 D CA 1.044 55.094 54.000 0.083 0.000 0.881 412 D CB 0.970 41.795 40.800 0.042 0.000 1.143 412 D HN 0.578 nan 8.370 nan 0.000 0.473 413 T N -1.173 113.449 114.554 0.115 0.000 3.044 413 T HA -0.022 4.333 4.350 0.008 0.000 0.260 413 T C 1.657 176.382 174.700 0.042 0.000 1.019 413 T CA 0.418 62.557 62.100 0.065 0.000 0.921 413 T CB -0.275 68.628 68.868 0.058 0.000 1.053 413 T HN 0.380 nan 8.240 nan 0.000 0.533 414 T N -0.468 114.114 114.554 0.047 0.000 2.869 414 T HA -0.004 4.350 4.350 0.008 0.000 0.270 414 T C 2.075 176.789 174.700 0.023 0.000 1.082 414 T CA 1.341 63.461 62.100 0.033 0.000 1.123 414 T CB -0.942 67.942 68.868 0.026 0.000 0.856 414 T HN 0.469 nan 8.240 nan 0.000 0.499 415 G N 0.799 109.610 108.800 0.019 0.000 2.939 415 G HA2 0.494 4.459 3.960 0.008 0.000 0.210 415 G HA3 0.494 4.459 3.960 0.008 0.000 0.210 415 G C 0.615 175.520 174.900 0.007 0.000 1.160 415 G CA 0.027 45.135 45.100 0.013 0.000 0.770 415 G HN 0.862 nan 8.290 nan 0.000 0.543 416 A N 0.409 123.230 122.820 0.002 0.000 2.531 416 A HA 0.548 4.873 4.320 0.008 0.000 0.236 416 A C 1.098 178.688 177.584 0.010 0.000 1.062 416 A CA 0.108 52.139 52.037 -0.009 0.000 0.760 416 A CB 0.347 19.328 19.000 -0.033 0.000 0.995 416 A HN 0.226 nan 8.150 nan 0.000 0.501 417 R N 0.487 120.995 120.500 0.014 0.000 2.519 417 R HA 0.200 4.545 4.340 0.008 0.000 0.375 417 R C -0.775 175.550 176.300 0.042 0.000 0.926 417 R CA 0.202 56.320 56.100 0.030 0.000 1.166 417 R CB 0.406 30.721 30.300 0.025 0.000 1.626 417 R HN 0.808 nan 8.270 nan 0.000 0.529 418 K N -1.043 119.384 120.400 0.044 0.000 2.555 418 K HA 0.175 4.500 4.320 0.008 0.000 0.279 418 K C 0.003 176.668 176.600 0.108 0.000 0.986 418 K CA -0.798 55.537 56.287 0.080 0.000 0.880 418 K CB 1.741 34.279 32.500 0.063 0.000 1.474 418 K HN -0.122 nan 8.250 nan 0.000 0.433 419 W N 1.916 123.201 121.300 -0.025 0.000 2.358 419 W HA -0.178 4.487 4.660 0.007 0.000 0.303 419 W C 0.505 177.004 176.519 -0.033 0.000 1.208 419 W CA 2.017 59.343 57.345 -0.031 0.000 1.274 419 W CB 0.303 29.749 29.460 -0.023 0.000 1.138 419 W HN 0.745 nan 8.180 nan 0.000 0.515 420 E N 0.761 120.937 120.200 -0.040 0.000 2.401 420 E HA -0.179 4.175 4.350 0.008 0.000 0.199 420 E C 1.508 178.002 176.600 -0.176 0.000 1.023 420 E CA 1.506 57.820 56.400 -0.144 0.000 0.859 420 E CB -0.439 29.260 29.700 -0.002 0.000 0.780 420 E HN 0.258 nan 8.360 nan 0.000 0.523 421 D N -0.206 120.106 120.400 -0.147 0.000 2.162 421 D HA -0.018 4.626 4.640 0.008 0.000 0.205 421 D C 0.488 176.669 176.300 -0.199 0.000 0.964 421 D CA 0.225 54.149 54.000 -0.127 0.000 0.847 421 D CB -0.016 40.743 40.800 -0.069 0.000 0.988 421 D HN 0.182 nan 8.370 nan 0.000 0.480 422 L N 3.561 124.607 121.223 -0.297 0.000 2.578 422 L HA 0.032 4.376 4.340 0.008 0.000 0.279 422 L C -1.837 174.792 176.870 -0.402 0.000 1.227 422 L CA -1.014 53.594 54.840 -0.386 0.000 0.900 422 L CB -0.226 41.519 42.059 -0.524 0.000 1.144 422 L HN -0.056 nan 8.230 nan 0.000 0.496 423 P HA 0.069 nan 4.420 nan 0.000 0.272 423 P C -2.080 175.063 177.300 -0.261 0.000 1.230 423 P CA -1.451 61.519 63.100 -0.216 0.000 0.788 423 P CB 0.071 31.725 31.700 -0.077 0.000 0.949 424 P HA -0.217 nan 4.420 nan 0.000 0.217 424 P C 1.225 178.484 177.300 -0.067 0.000 1.151 424 P CA 1.904 64.937 63.100 -0.113 0.000 0.849 424 P CB 0.039 31.716 31.700 -0.039 0.000 0.787 425 Q N -0.563 119.240 119.800 0.005 0.000 2.245 425 Q HA 0.100 4.445 4.340 0.008 0.000 0.201 425 Q C 2.424 178.413 176.000 -0.017 0.000 0.955 425 Q CA 1.458 57.338 55.803 0.127 0.000 0.870 425 Q CB -0.948 27.986 28.738 0.327 0.000 0.945 425 Q HN 0.242 nan 8.270 nan 0.000 0.461 426 A N 0.620 123.135 122.820 -0.508 0.000 1.897 426 A HA -0.214 4.110 4.320 0.008 0.000 0.215 426 A C 1.955 179.263 177.584 -0.460 0.000 1.181 426 A CA 1.212 52.551 52.037 -1.163 0.000 0.620 426 A CB -0.373 17.700 19.000 -1.545 0.000 0.821 426 A HN 0.333 nan 8.150 nan 0.000 0.443 427 Q N -0.178 119.377 119.800 -0.409 0.000 2.135 427 Q HA -0.132 4.213 4.340 0.008 0.000 0.204 427 Q C 2.383 178.462 176.000 0.131 0.000 0.981 427 Q CA 1.706 57.336 55.803 -0.288 0.000 0.856 427 Q CB -0.232 28.157 28.738 -0.581 0.000 0.902 427 Q HN 0.631 nan 8.270 nan 0.000 0.425 428 S N 0.046 115.799 115.700 0.089 0.000 2.368 428 S HA -0.154 4.321 4.470 0.008 0.000 0.224 428 S C 1.592 176.349 174.600 0.263 0.000 1.029 428 S CA 0.831 59.147 58.200 0.194 0.000 0.988 428 S CB -0.342 62.962 63.200 0.174 0.000 0.838 428 S HN 0.411 nan 8.310 nan 0.000 0.462 429 Y N 2.259 122.619 120.300 0.100 0.000 2.207 429 Y HA -0.154 4.400 4.550 0.007 0.000 0.287 429 Y C 2.145 178.167 175.900 0.203 0.000 1.156 429 Y CA 0.893 59.082 58.100 0.148 0.000 1.182 429 Y CB -0.433 38.113 38.460 0.144 0.000 0.979 429 Y HN 0.025 nan 8.280 nan 0.000 0.521 430 V N 0.493 120.538 119.914 0.219 0.000 2.323 430 V HA -0.273 3.852 4.120 0.008 0.000 0.244 430 V C 2.364 178.555 176.094 0.161 0.000 1.041 430 V CA 2.188 64.605 62.300 0.196 0.000 1.025 430 V CB -0.498 31.531 31.823 0.344 0.000 0.656 430 V HN 0.315 nan 8.190 nan 0.000 0.451 431 R N -0.953 119.677 120.500 0.216 0.000 2.120 431 R HA -0.176 4.169 4.340 0.008 0.000 0.234 431 R C 2.245 178.626 176.300 0.136 0.000 1.123 431 R CA 1.799 57.986 56.100 0.144 0.000 0.975 431 R CB -0.613 29.787 30.300 0.166 0.000 0.866 431 R HN 0.502 nan 8.270 nan 0.000 0.446 432 F N 1.299 121.275 119.950 0.042 0.000 2.095 432 F HA -0.247 4.285 4.527 0.008 0.000 0.298 432 F C 2.152 177.977 175.800 0.041 0.000 1.104 432 F CA 1.445 59.474 58.000 0.048 0.000 1.232 432 F CB -0.087 38.858 39.000 -0.092 0.000 0.987 432 F HN -0.276 nan 8.300 nan 0.000 0.475 433 V N 0.111 120.093 119.914 0.113 0.000 2.427 433 V HA -0.249 3.875 4.120 0.008 0.000 0.248 433 V C 2.144 178.241 176.094 0.004 0.000 1.051 433 V CA 2.139 64.458 62.300 0.032 0.000 1.048 433 V CB -0.676 31.134 31.823 -0.022 0.000 0.666 433 V HN 0.338 nan 8.190 nan 0.000 0.456 434 E N 0.422 120.622 120.200 -0.000 0.000 2.047 434 E HA -0.191 4.164 4.350 0.008 0.000 0.191 434 E C 2.122 178.684 176.600 -0.064 0.000 0.987 434 E CA 1.377 57.755 56.400 -0.036 0.000 0.799 434 E CB -0.218 29.457 29.700 -0.043 0.000 0.752 434 E HN 0.594 nan 8.360 nan 0.000 0.449 435 N N 0.777 119.433 118.700 -0.074 0.000 2.039 435 N HA -0.144 4.601 4.740 0.008 0.000 0.193 435 N C 1.685 177.058 175.510 -0.229 0.000 1.044 435 N CA 1.316 54.269 53.050 -0.162 0.000 0.847 435 N CB -0.710 37.645 38.487 -0.219 0.000 1.030 435 N HN 0.282 nan 8.380 nan 0.000 0.422 436 H N -0.457 118.443 119.070 -0.283 0.000 2.545 436 H HA 0.162 4.723 4.556 0.008 0.000 0.282 436 H C 1.687 176.937 175.328 -0.129 0.000 1.020 436 H CA 0.734 56.636 56.048 -0.242 0.000 1.243 436 H CB 0.043 29.598 29.762 -0.345 0.000 1.377 436 H HN 0.212 nan 8.280 nan 0.000 0.581 437 M N -2.044 117.545 119.600 -0.018 0.000 2.615 437 M HA 0.176 4.661 4.480 0.008 0.000 0.262 437 M C 1.347 177.609 176.300 -0.064 0.000 1.198 437 M CA 0.843 56.125 55.300 -0.031 0.000 1.165 437 M CB 1.009 33.577 32.600 -0.054 0.000 1.310 437 M HN 0.486 nan 8.290 nan 0.000 0.494 438 G N 0.901 109.654 108.800 -0.079 0.000 2.176 438 G HA2 -0.191 3.773 3.960 0.008 0.000 0.253 438 G HA3 -0.191 3.773 3.960 0.008 0.000 0.253 438 G C -0.072 174.777 174.900 -0.085 0.000 0.979 438 G CA 0.138 45.200 45.100 -0.065 0.000 0.641 438 G HN 0.346 nan 8.290 nan 0.000 0.530 439 V N 0.665 120.497 119.914 -0.136 0.000 2.555 439 V HA 0.848 4.973 4.120 0.008 0.000 0.302 439 V C 0.738 176.792 176.094 -0.067 0.000 1.038 439 V CA -0.586 61.642 62.300 -0.120 0.000 0.887 439 V CB 1.581 33.280 31.823 -0.207 0.000 0.991 439 V HN 1.139 nan 8.190 nan 0.000 0.434 440 A N 3.752 126.551 122.820 -0.035 0.000 2.371 440 A HA 0.632 4.957 4.320 0.008 0.000 0.257 440 A C -0.167 177.460 177.584 0.072 0.000 1.089 440 A CA -0.293 51.738 52.037 -0.010 0.000 0.794 440 A CB 0.586 19.541 19.000 -0.074 0.000 1.029 440 A HN 0.746 nan 8.150 nan 0.000 0.488 441 V N 2.972 122.916 119.914 0.050 0.000 2.406 441 V HA 0.185 4.309 4.120 0.008 0.000 0.272 441 V C 1.230 177.303 176.094 -0.035 0.000 1.043 441 V CA -0.025 62.285 62.300 0.017 0.000 0.915 441 V CB 1.025 32.856 31.823 0.013 0.000 0.988 441 V HN 1.099 nan 8.190 nan 0.000 0.466 442 K N 3.796 124.026 120.400 -0.285 0.000 2.352 442 K HA 0.125 4.449 4.320 0.008 0.000 0.194 442 K C -0.370 175.625 176.600 -1.007 0.000 1.038 442 K CA 0.263 55.949 56.287 -1.002 0.000 1.023 442 K CB 0.540 32.097 32.500 -1.573 0.000 0.840 442 K HN 0.608 nan 8.250 nan 0.000 0.519 443 W N 0.950 122.103 121.300 -0.244 0.000 2.957 443 W HA 0.337 5.001 4.660 0.007 0.000 0.336 443 W C -1.311 175.159 176.519 -0.081 0.000 1.087 443 W CA -0.880 56.358 57.345 -0.177 0.000 1.235 443 W CB 1.624 30.954 29.460 -0.218 0.000 1.399 443 W HN -0.442 nan 8.180 nan 0.000 0.480 444 V N 2.379 122.401 119.914 0.180 0.000 2.409 444 V HA 0.601 4.725 4.120 0.008 0.000 0.291 444 V C 0.447 176.614 176.094 0.123 0.000 1.020 444 V CA -0.632 61.754 62.300 0.144 0.000 0.848 444 V CB 1.449 33.361 31.823 0.148 0.000 0.990 444 V HN 0.603 nan 8.190 nan 0.000 0.430 445 G N 2.540 111.399 108.800 0.099 0.000 2.332 445 G HA2 0.513 4.478 3.960 0.008 0.000 0.310 445 G HA3 0.513 4.478 3.960 0.008 0.000 0.310 445 G C 0.260 175.202 174.900 0.070 0.000 1.123 445 G CA -0.059 45.081 45.100 0.066 0.000 0.873 445 G HN 1.085 nan 8.290 nan 0.000 0.460 446 V N 0.237 120.184 119.914 0.055 0.000 3.166 446 V HA 0.751 4.876 4.120 0.008 0.000 0.332 446 V C 0.628 176.745 176.094 0.038 0.000 1.434 446 V CA 0.455 62.789 62.300 0.056 0.000 1.121 446 V CB -0.078 31.774 31.823 0.049 0.000 1.062 446 V HN 1.168 nan 8.190 nan 0.000 0.489 447 G N 0.346 109.162 108.800 0.026 0.000 2.490 447 G HA2 0.455 4.420 3.960 0.008 0.000 0.308 447 G HA3 0.455 4.420 3.960 0.008 0.000 0.308 447 G C -0.555 174.347 174.900 0.004 0.000 1.286 447 G CA -0.161 44.946 45.100 0.012 0.000 0.825 447 G HN -0.081 nan 8.290 nan 0.000 0.479 448 K N -0.265 120.137 120.400 0.003 0.000 2.354 448 K HA 0.322 4.646 4.320 0.008 0.000 0.194 448 K C 1.425 178.029 176.600 0.007 0.000 1.045 448 K CA 0.619 56.909 56.287 0.004 0.000 1.026 448 K CB 0.452 32.958 32.500 0.009 0.000 0.866 448 K HN 0.612 nan 8.250 nan 0.000 0.530 449 S N -0.736 114.969 115.700 0.007 0.000 2.672 449 S HA 0.245 4.720 4.470 0.008 0.000 0.276 449 S C 1.130 175.730 174.600 0.000 0.000 1.207 449 S CA -0.772 57.433 58.200 0.008 0.000 1.002 449 S CB 1.867 65.074 63.200 0.011 0.000 0.998 449 S HN 0.203 nan 8.310 nan 0.000 0.542 450 R N 1.159 121.659 120.500 -0.001 0.000 2.091 450 R HA -0.183 4.161 4.340 0.008 0.000 0.238 450 R C 2.155 178.456 176.300 0.003 0.000 1.136 450 R CA 2.093 58.187 56.100 -0.011 0.000 0.959 450 R CB -0.640 29.656 30.300 -0.006 0.000 0.856 450 R HN 0.952 nan 8.270 nan 0.000 0.437 451 E N -0.141 120.067 120.200 0.014 0.000 2.209 451 E HA -0.132 4.222 4.350 0.008 0.000 0.196 451 E C 1.435 178.052 176.600 0.028 0.000 0.993 451 E CA 1.541 57.955 56.400 0.023 0.000 0.819 451 E CB -0.118 29.595 29.700 0.021 0.000 0.745 451 E HN 0.236 nan 8.360 nan 0.000 0.477 452 S N 0.333 116.046 115.700 0.021 0.000 2.555 452 S HA -0.005 4.470 4.470 0.008 0.000 0.230 452 S C 0.742 175.363 174.600 0.035 0.000 0.978 452 S CA 0.414 58.629 58.200 0.026 0.000 0.934 452 S CB -0.068 63.143 63.200 0.018 0.000 0.766 452 S HN 0.213 nan 8.310 nan 0.000 0.533 453 M N 3.181 122.801 119.600 0.033 0.000 2.589 453 M HA 0.292 4.777 4.480 0.008 0.000 0.340 453 M C -0.972 175.415 176.300 0.145 0.000 1.308 453 M CA -0.744 54.588 55.300 0.054 0.000 1.332 453 M CB -0.325 32.246 32.600 -0.050 0.000 1.219 453 M HN -0.093 nan 8.290 nan 0.000 0.467 454 I N 2.532 123.185 120.570 0.138 0.000 2.683 454 I HA 0.035 4.210 4.170 0.008 0.000 0.286 454 I C 0.390 176.591 176.117 0.140 0.000 1.175 454 I CA 0.347 61.725 61.300 0.129 0.000 1.429 454 I CB -0.171 37.893 38.000 0.105 0.000 1.371 454 I HN 0.647 nan 8.210 nan 0.000 0.569 455 Q N 5.553 125.383 119.800 0.050 0.000 2.303 455 Q HA 0.335 4.679 4.340 0.008 0.000 0.257 455 Q C 0.153 176.014 176.000 -0.232 0.000 0.941 455 Q CA -0.501 55.168 55.803 -0.223 0.000 0.931 455 Q CB 1.242 29.861 28.738 -0.198 0.000 1.215 455 Q HN 0.684 nan 8.270 nan 0.000 0.437 456 L N 4.767 125.775 121.223 -0.359 0.000 2.509 456 L HA 0.213 4.557 4.340 0.008 0.000 0.222 456 L C 0.068 176.869 176.870 -0.115 0.000 1.123 456 L CA 0.227 54.948 54.840 -0.199 0.000 0.856 456 L CB -0.233 41.720 42.059 -0.176 0.000 0.985 456 L HN 0.613 nan 8.230 nan 0.000 0.456 457 F N 0.000 119.772 119.950 -0.297 0.000 2.286 457 F HA 0.000 4.531 4.527 0.007 0.000 0.279 457 F CA 0.000 57.855 58.000 -0.242 0.000 1.383 457 F CB 0.000 38.858 39.000 -0.237 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574