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 3gg8_1_B DATA FIRST_RESID 42 DATA SEQUENCE SQILEPRSEE DWTAHRTRIV CTMGPACWNV DTLVKMIDAG MNVCRLNFSH DATA SEQUENCE GDHETHARTV QNIQEAMKQR PEARLAILLD TKGPEIRTGF LKDHKPITXX DATA SEQUENCE XXXTLKIVTD YNLIGDETTI ACSYGALPQS VXPGNTILIA DGSLSVKVVE DATA SEQUENCE VGSDYVITQA QNTATIGERK NMNLPNVXXQ LPVIGEKDKH DILNFGIPMG DATA SEQUENCE CNFIAASFVQ SADDVRYIRG LLGPRGRHIR IIPKIENVEG LVNFDEILAE DATA SEQUENCE ADGIMIARGX XXXXIPPEKV FLAQKMMIAK CNVVGKPVIT ATQMLESMIK DATA SEQUENCE NPRPTRAEAA DVANAVLDGT DCVMLSGETA NGEFPVITVE TMARICYEAE DATA SEQUENCE TCVXYPALYR AMCXXXXXXI STQEAVARAA VETAECVNAA IILALTETGQ DATA SEQUENCE TARLIAKYRP MQPILALSAS ESTIKHLQVI RGVTTMQVPS FQGTDHVIRN DATA SEQUENCE AIVVAKEREL VTEGESIVAV HGMXXXXXXX SNLLKVLTVE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.613 174.600 0.022 0.000 1.055 42 S CA 0.000 58.210 58.200 0.016 0.000 1.107 42 S CB 0.000 63.209 63.200 0.015 0.000 0.593 43 Q N 0.996 120.813 119.800 0.028 0.000 2.518 43 Q HA 0.540 4.880 4.340 -0.000 0.000 0.217 43 Q C 1.487 177.514 176.000 0.045 0.000 0.974 43 Q CA 0.873 56.699 55.803 0.037 0.000 0.971 43 Q CB -1.312 27.452 28.738 0.043 0.000 0.988 43 Q HN 0.844 nan 8.270 nan 0.000 0.536 44 I N -0.493 120.098 120.570 0.035 0.000 2.226 44 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 44 I C 2.650 178.790 176.117 0.038 0.000 1.100 44 I CA 1.513 62.835 61.300 0.036 0.000 1.374 44 I CB 0.047 38.060 38.000 0.022 0.000 1.057 44 I HN 0.535 nan 8.210 nan 0.000 0.413 45 L N -0.299 120.942 121.223 0.030 0.000 2.610 45 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 45 L C 0.992 177.882 176.870 0.033 0.000 1.149 45 L CA 0.774 55.629 54.840 0.026 0.000 0.872 45 L CB -1.233 40.837 42.059 0.018 0.000 0.992 45 L HN 0.030 nan 8.230 nan 0.000 0.447 46 E N 2.255 122.483 120.200 0.046 0.000 2.299 46 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 46 E C -2.146 174.490 176.600 0.060 0.000 1.043 46 E CA -1.780 54.652 56.400 0.053 0.000 0.895 46 E CB 0.564 30.304 29.700 0.066 0.000 1.011 46 E HN 0.511 nan 8.360 nan 0.000 0.432 47 P HA 0.093 nan 4.420 nan 0.000 0.269 47 P C -0.215 177.133 177.300 0.080 0.000 1.209 47 P CA -0.209 62.925 63.100 0.056 0.000 0.776 47 P CB 0.729 32.455 31.700 0.043 0.000 0.876 48 R N 1.412 121.979 120.500 0.112 0.000 2.229 48 R HA 0.277 4.617 4.340 -0.000 0.000 0.328 48 R C 0.503 176.913 176.300 0.182 0.000 1.009 48 R CA -0.307 55.887 56.100 0.156 0.000 0.864 48 R CB 0.589 31.034 30.300 0.241 0.000 1.085 48 R HN 0.584 nan 8.270 nan 0.000 0.453 49 S N 1.107 116.835 115.700 0.047 0.000 2.584 49 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 49 S C 1.613 176.061 174.600 -0.253 0.000 1.346 49 S CA 0.031 58.208 58.200 -0.039 0.000 1.018 49 S CB 0.878 64.036 63.200 -0.069 0.000 0.899 49 S HN 0.648 nan 8.310 nan 0.000 0.542 50 E N 1.170 121.155 120.200 -0.360 0.000 2.110 50 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 50 E C 2.285 178.388 176.600 -0.829 0.000 0.988 50 E CA 1.934 57.806 56.400 -0.880 0.000 0.804 50 E CB -1.987 27.394 29.700 -0.533 0.000 0.745 50 E HN 0.992 nan 8.360 nan 0.000 0.458 51 E N 1.684 121.621 120.200 -0.439 0.000 2.097 51 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 51 E C 1.977 178.390 176.600 -0.311 0.000 1.000 51 E CA 1.620 57.837 56.400 -0.305 0.000 0.804 51 E CB -0.827 28.766 29.700 -0.177 0.000 0.740 51 E HN 0.677 nan 8.360 nan 0.000 0.454 52 D N -0.129 120.061 120.400 -0.351 0.000 2.075 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 52 D C 2.134 178.039 176.300 -0.659 0.000 0.985 52 D CA 1.632 55.384 54.000 -0.413 0.000 0.834 52 D CB -0.822 39.750 40.800 -0.380 0.000 0.987 52 D HN 0.884 nan 8.370 nan 0.000 0.452 53 W N 1.861 122.801 121.300 -0.601 0.000 2.465 53 W HA -0.069 4.591 4.660 0.000 0.000 0.268 53 W C 1.387 177.909 176.519 0.004 0.000 1.242 53 W CA 1.501 58.564 57.345 -0.470 0.000 1.248 53 W CB -1.450 27.838 29.460 -0.287 0.000 1.118 53 W HN -0.036 nan 8.180 nan 0.000 0.587 54 T N -0.750 113.694 114.554 -0.184 0.000 3.035 54 T HA 0.178 4.528 4.350 -0.000 0.000 0.268 54 T C 1.883 176.653 174.700 0.116 0.000 1.109 54 T CA 1.133 63.262 62.100 0.048 0.000 1.119 54 T CB -0.467 68.246 68.868 -0.258 0.000 0.900 54 T HN 0.156 nan 8.240 nan 0.000 0.503 55 A N 2.433 125.291 122.820 0.065 0.000 2.259 55 A HA 0.121 4.441 4.320 -0.000 0.000 0.208 55 A C 1.025 178.712 177.584 0.172 0.000 1.201 55 A CA -0.440 51.642 52.037 0.076 0.000 0.824 55 A CB -1.069 17.982 19.000 0.085 0.000 0.838 55 A HN 0.867 nan 8.150 nan 0.000 0.485 56 H N -0.795 118.464 119.070 0.315 0.000 3.016 56 H HA 0.141 4.697 4.556 -0.000 0.000 0.345 56 H C 0.365 175.807 175.328 0.189 0.000 1.066 56 H CA 0.171 56.416 56.048 0.329 0.000 1.390 56 H CB 0.604 30.562 29.762 0.326 0.000 1.344 56 H HN 0.180 nan 8.280 nan 0.000 0.605 57 R N 1.825 122.405 120.500 0.134 0.000 2.156 57 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 57 R C 0.470 176.825 176.300 0.091 0.000 1.040 57 R CA 0.328 56.462 56.100 0.056 0.000 1.013 57 R CB -0.501 29.859 30.300 0.100 0.000 0.931 57 R HN 0.565 nan 8.270 nan 0.000 0.465 58 T N 3.377 118.053 114.554 0.203 0.000 2.940 58 T HA 0.117 4.467 4.350 -0.000 0.000 0.309 58 T C 0.539 175.382 174.700 0.237 0.000 1.056 58 T CA -0.033 62.185 62.100 0.197 0.000 1.137 58 T CB 0.741 69.718 68.868 0.181 0.000 0.976 58 T HN -0.080 nan 8.240 nan 0.000 0.547 59 R N 1.938 122.524 120.500 0.144 0.000 2.500 59 R HA 0.554 4.894 4.340 -0.000 0.000 0.277 59 R C -0.241 176.138 176.300 0.131 0.000 1.026 59 R CA -0.841 55.338 56.100 0.132 0.000 1.058 59 R CB 0.457 30.799 30.300 0.070 0.000 1.078 59 R HN 0.587 nan 8.270 nan 0.000 0.509 60 I N 1.568 122.222 120.570 0.140 0.000 2.410 60 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 60 I C -0.432 175.730 176.117 0.074 0.000 1.009 60 I CA -0.998 60.364 61.300 0.103 0.000 1.111 60 I CB 2.046 40.117 38.000 0.118 0.000 1.262 60 I HN 0.035 nan 8.210 nan 0.000 0.443 61 V N 5.371 125.312 119.914 0.046 0.000 2.407 61 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 61 V C -0.169 175.955 176.094 0.050 0.000 1.037 61 V CA -0.429 61.894 62.300 0.037 0.000 0.900 61 V CB 1.347 33.173 31.823 0.005 0.000 0.983 61 V HN 0.783 nan 8.190 nan 0.000 0.459 62 C N 3.445 122.785 119.300 0.066 0.000 2.351 62 C HA 0.537 4.997 4.460 -0.000 0.000 0.326 62 C C 0.821 175.865 174.990 0.090 0.000 1.272 62 C CA -0.492 58.570 59.018 0.073 0.000 1.650 62 C CB 1.218 29.005 27.740 0.078 0.000 2.257 62 C HN 0.892 nan 8.230 nan 0.000 0.505 63 T N 5.893 120.501 114.554 0.091 0.000 2.761 63 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 63 T C 0.395 175.174 174.700 0.132 0.000 0.934 63 T CA -0.197 61.974 62.100 0.118 0.000 1.091 63 T CB 0.247 69.189 68.868 0.123 0.000 0.896 63 T HN 0.456 nan 8.240 nan 0.000 0.515 64 M N 3.372 123.073 119.600 0.168 0.000 2.228 64 M HA 0.444 4.924 4.480 -0.000 0.000 0.351 64 M C 0.833 177.262 176.300 0.216 0.000 1.233 64 M CA 0.085 55.507 55.300 0.203 0.000 1.129 64 M CB 0.203 32.947 32.600 0.240 0.000 1.604 64 M HN 0.862 nan 8.290 nan 0.000 0.457 65 G N 3.450 112.375 108.800 0.209 0.000 2.608 65 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 65 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 65 G C -2.617 172.283 174.900 -0.001 0.000 1.425 65 G CA -0.712 44.484 45.100 0.161 0.000 0.787 65 G HN 0.354 nan 8.290 nan 0.000 0.484 66 P HA -0.098 nan 4.420 nan 0.000 0.219 66 P C 1.719 178.629 177.300 -0.649 0.000 1.146 66 P CA 1.745 64.535 63.100 -0.516 0.000 0.808 66 P CB 0.193 31.791 31.700 -0.169 0.000 0.779 67 A N -0.610 121.988 122.820 -0.371 0.000 2.119 67 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 67 A C 2.152 179.564 177.584 -0.287 0.000 1.153 67 A CA 1.566 53.419 52.037 -0.307 0.000 0.692 67 A CB -1.190 17.681 19.000 -0.216 0.000 0.799 67 A HN 0.485 nan 8.150 nan 0.000 0.458 68 C N -4.352 114.776 119.300 -0.286 0.000 4.154 68 C HA 0.249 4.709 4.460 -0.000 0.000 0.359 68 C C 1.928 176.895 174.990 -0.038 0.000 1.702 68 C CA 0.057 58.990 59.018 -0.141 0.000 1.900 68 C CB -1.381 26.337 27.740 -0.035 0.000 3.051 68 C HN 0.815 nan 8.230 nan 0.000 0.670 69 W N 3.612 124.916 121.300 0.007 0.000 2.611 69 W HA 0.083 4.743 4.660 -0.000 0.000 0.251 69 W C 0.409 176.941 176.519 0.021 0.000 1.265 69 W CA 0.138 57.495 57.345 0.020 0.000 1.295 69 W CB -1.018 28.451 29.460 0.016 0.000 1.129 69 W HN 0.692 nan 8.180 nan 0.000 0.630 70 N N 0.572 119.451 118.700 0.299 0.000 2.530 70 N HA 0.136 4.876 4.740 -0.000 0.000 0.273 70 N C 0.867 176.486 175.510 0.180 0.000 1.173 70 N CA -0.344 52.901 53.050 0.325 0.000 0.967 70 N CB 1.974 40.525 38.487 0.106 0.000 1.109 70 N HN -0.199 nan 8.380 nan 0.000 0.453 71 V N 1.400 121.420 119.914 0.176 0.000 2.313 71 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 71 V C 2.072 178.214 176.094 0.081 0.000 1.070 71 V CA 2.450 64.820 62.300 0.118 0.000 1.057 71 V CB -1.020 30.862 31.823 0.098 0.000 0.653 71 V HN 0.914 nan 8.190 nan 0.000 0.450 72 D N 0.499 120.936 120.400 0.062 0.000 2.084 72 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 72 D C 2.233 178.553 176.300 0.034 0.000 0.990 72 D CA 2.171 56.195 54.000 0.040 0.000 0.826 72 D CB -0.280 40.534 40.800 0.024 0.000 0.971 72 D HN 0.571 nan 8.370 nan 0.000 0.453 73 T N -1.451 113.116 114.554 0.022 0.000 2.951 73 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 73 T C 2.343 177.068 174.700 0.042 0.000 1.073 73 T CA 0.568 62.678 62.100 0.016 0.000 1.134 73 T CB -0.609 68.245 68.868 -0.023 0.000 0.884 73 T HN 0.168 nan 8.240 nan 0.000 0.479 74 L N 0.695 121.956 121.223 0.063 0.000 2.083 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 74 L C 2.856 179.770 176.870 0.074 0.000 1.083 74 L CA 0.805 55.695 54.840 0.082 0.000 0.752 74 L CB -0.582 41.542 42.059 0.108 0.000 0.899 74 L HN 0.184 nan 8.230 nan 0.000 0.433 75 V N 0.281 120.234 119.914 0.065 0.000 2.307 75 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 75 V C 3.063 179.192 176.094 0.058 0.000 1.045 75 V CA 2.321 64.656 62.300 0.059 0.000 1.024 75 V CB -0.875 30.978 31.823 0.050 0.000 0.651 75 V HN 0.537 nan 8.190 nan 0.000 0.449 76 K N -0.618 119.815 120.400 0.055 0.000 2.147 76 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 76 K C 1.904 178.549 176.600 0.075 0.000 1.049 76 K CA 2.025 58.348 56.287 0.060 0.000 0.936 76 K CB -0.669 31.862 32.500 0.052 0.000 0.722 76 K HN 0.518 nan 8.250 nan 0.000 0.446 77 M N -0.337 119.307 119.600 0.073 0.000 2.200 77 M HA 0.066 4.546 4.480 -0.000 0.000 0.265 77 M C 2.314 178.671 176.300 0.096 0.000 1.066 77 M CA 1.304 56.654 55.300 0.084 0.000 1.127 77 M CB -0.309 32.337 32.600 0.076 0.000 1.379 77 M HN 0.306 nan 8.290 nan 0.000 0.420 78 I N 0.449 121.072 120.570 0.087 0.000 2.118 78 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 78 I C 1.744 177.915 176.117 0.090 0.000 1.070 78 I CA 1.417 62.769 61.300 0.086 0.000 1.327 78 I CB -0.608 37.435 38.000 0.071 0.000 1.034 78 I HN 0.244 nan 8.210 nan 0.000 0.405 79 D N 0.722 121.170 120.400 0.080 0.000 2.221 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 79 D C 2.054 178.424 176.300 0.117 0.000 0.982 79 D CA 1.469 55.514 54.000 0.075 0.000 0.857 79 D CB -0.103 40.733 40.800 0.060 0.000 0.934 79 D HN 0.423 nan 8.370 nan 0.000 0.475 80 A N -0.993 121.923 122.820 0.159 0.000 2.030 80 A HA 0.458 4.778 4.320 -0.000 0.000 0.215 80 A C 1.772 179.531 177.584 0.292 0.000 1.164 80 A CA 1.263 53.452 52.037 0.253 0.000 0.697 80 A CB 0.363 19.479 19.000 0.194 0.000 0.827 80 A HN 0.273 nan 8.150 nan 0.000 0.457 81 G N -1.802 107.134 108.800 0.227 0.000 2.834 81 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 81 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 81 G C 0.132 175.162 174.900 0.216 0.000 0.974 81 G CA -0.012 45.261 45.100 0.287 0.000 0.826 81 G HN 0.373 nan 8.290 nan 0.000 0.584 82 M N 1.117 120.807 119.600 0.151 0.000 2.252 82 M HA 0.332 4.812 4.480 -0.000 0.000 0.348 82 M C 0.946 177.317 176.300 0.117 0.000 1.334 82 M CA 0.994 56.367 55.300 0.123 0.000 1.071 82 M CB 0.189 32.851 32.600 0.104 0.000 1.763 82 M HN 0.240 nan 8.290 nan 0.000 0.452 83 N N 2.352 121.117 118.700 0.109 0.000 2.445 83 N HA 0.198 4.938 4.740 -0.000 0.000 0.204 83 N C -1.123 174.442 175.510 0.091 0.000 1.098 83 N CA -0.247 52.861 53.050 0.097 0.000 0.859 83 N CB 1.074 39.617 38.487 0.093 0.000 1.249 83 N HN 0.381 nan 8.380 nan 0.000 0.462 84 V N 1.081 121.045 119.914 0.082 0.000 2.709 84 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 84 V C -0.822 175.326 176.094 0.090 0.000 1.062 84 V CA -0.986 61.362 62.300 0.080 0.000 0.901 84 V CB 1.984 33.820 31.823 0.021 0.000 1.003 84 V HN 0.139 nan 8.190 nan 0.000 0.425 85 C N 4.593 123.962 119.300 0.115 0.000 2.255 85 C HA 0.563 5.023 4.460 -0.000 0.000 0.326 85 C C 0.551 175.624 174.990 0.138 0.000 1.258 85 C CA -0.721 58.374 59.018 0.129 0.000 1.676 85 C CB 0.050 27.878 27.740 0.147 0.000 2.314 85 C HN 0.923 nan 8.230 nan 0.000 0.509 86 R N 3.561 124.138 120.500 0.128 0.000 2.254 86 R HA 0.563 4.902 4.340 -0.000 0.000 0.318 86 R C -1.084 175.321 176.300 0.175 0.000 1.031 86 R CA -0.380 55.801 56.100 0.134 0.000 0.905 86 R CB 0.414 30.778 30.300 0.106 0.000 1.050 86 R HN 0.787 nan 8.270 nan 0.000 0.456 87 L N 4.359 125.698 121.223 0.193 0.000 2.255 87 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 87 L C -0.090 176.899 176.870 0.198 0.000 1.046 87 L CA -0.848 54.119 54.840 0.211 0.000 0.816 87 L CB 1.114 43.306 42.059 0.221 0.000 1.197 87 L HN 0.575 nan 8.230 nan 0.000 0.427 88 N N 2.568 121.395 118.700 0.212 0.000 2.437 88 N HA 0.167 4.907 4.740 -0.000 0.000 0.243 88 N C 0.120 175.705 175.510 0.124 0.000 1.041 88 N CA -0.176 52.992 53.050 0.198 0.000 0.940 88 N CB 0.511 39.141 38.487 0.237 0.000 1.133 88 N HN 0.332 nan 8.380 nan 0.000 0.506 89 F N 1.222 121.113 119.950 -0.097 0.000 2.804 89 F HA 0.113 4.640 4.527 -0.000 0.000 0.303 89 F C 2.041 177.816 175.800 -0.042 0.000 1.154 89 F CA 0.110 58.041 58.000 -0.115 0.000 1.401 89 F CB 0.082 38.956 39.000 -0.210 0.000 1.106 89 F HN 0.457 nan 8.300 nan 0.000 0.568 90 S N -1.505 114.194 115.700 -0.003 0.000 2.447 90 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 90 S C 0.517 174.913 174.600 -0.339 0.000 1.006 90 S CA 0.860 58.929 58.200 -0.218 0.000 0.957 90 S CB -0.325 62.651 63.200 -0.373 0.000 0.773 90 S HN 0.295 nan 8.310 nan 0.000 0.507 91 H N -0.545 118.607 119.070 0.135 0.000 2.731 91 H HA 0.544 5.100 4.556 -0.000 0.000 0.368 91 H C 0.776 176.154 175.328 0.084 0.000 1.168 91 H CA -0.129 56.004 56.048 0.141 0.000 1.181 91 H CB 0.833 30.720 29.762 0.208 0.000 1.743 91 H HN 0.317 nan 8.280 nan 0.000 0.547 92 G N 1.429 110.325 108.800 0.161 0.000 2.915 92 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.337 92 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.337 92 G C -0.601 174.289 174.900 -0.016 0.000 1.477 92 G CA 0.115 45.193 45.100 -0.037 0.000 0.916 92 G HN 0.853 nan 8.290 nan 0.000 0.550 93 D N -2.271 118.107 120.400 -0.037 0.000 2.569 93 D HA 0.541 5.181 4.640 -0.000 0.000 0.266 93 D C 1.294 177.715 176.300 0.202 0.000 1.164 93 D CA -0.346 53.722 54.000 0.113 0.000 1.071 93 D CB 0.359 41.212 40.800 0.090 0.000 1.183 93 D HN 0.556 nan 8.370 nan 0.000 0.613 94 H N -1.135 118.021 119.070 0.145 0.000 2.387 94 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 94 H C 1.526 177.017 175.328 0.270 0.000 1.090 94 H CA 1.262 57.476 56.048 0.277 0.000 1.332 94 H CB 0.409 30.418 29.762 0.412 0.000 1.386 94 H HN 0.624 nan 8.280 nan 0.000 0.516 95 E N 0.675 121.031 120.200 0.260 0.000 2.051 95 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 95 E C 1.932 178.544 176.600 0.020 0.000 0.991 95 E CA 1.559 58.038 56.400 0.132 0.000 0.799 95 E CB 0.156 29.900 29.700 0.073 0.000 0.748 95 E HN 0.256 nan 8.360 nan 0.000 0.449 96 T N 0.376 114.881 114.554 -0.081 0.000 2.684 96 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 96 T C 1.598 176.103 174.700 -0.325 0.000 1.036 96 T CA 1.444 63.380 62.100 -0.273 0.000 1.148 96 T CB -0.373 68.273 68.868 -0.370 0.000 0.863 96 T HN 0.321 nan 8.240 nan 0.000 0.436 97 H N 0.460 119.433 119.070 -0.162 0.000 2.462 97 H HA 0.255 4.811 4.556 -0.000 0.000 0.292 97 H C 2.536 178.007 175.328 0.239 0.000 1.049 97 H CA 1.033 56.986 56.048 -0.158 0.000 1.334 97 H CB -0.364 28.980 29.762 -0.697 0.000 1.404 97 H HN 0.387 nan 8.280 nan 0.000 0.544 98 A N 1.352 124.447 122.820 0.458 0.000 1.930 98 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 98 A C 2.748 180.388 177.584 0.093 0.000 1.175 98 A CA 2.034 54.259 52.037 0.314 0.000 0.627 98 A CB -0.756 18.384 19.000 0.233 0.000 0.815 98 A HN 0.486 nan 8.150 nan 0.000 0.443 99 R N -0.689 119.792 120.500 -0.031 0.000 2.096 99 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 99 R C 2.254 178.440 176.300 -0.191 0.000 1.127 99 R CA 2.417 58.413 56.100 -0.172 0.000 0.968 99 R CB -2.156 27.931 30.300 -0.354 0.000 0.861 99 R HN 0.583 nan 8.270 nan 0.000 0.440 100 T N 0.443 114.892 114.554 -0.175 0.000 2.674 100 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 100 T C 2.184 176.934 174.700 0.083 0.000 1.039 100 T CA 1.604 63.671 62.100 -0.056 0.000 1.150 100 T CB -0.427 68.457 68.868 0.027 0.000 0.864 100 T HN 0.203 nan 8.240 nan 0.000 0.427 101 V N 2.900 122.901 119.914 0.145 0.000 2.282 101 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 101 V C 2.826 178.967 176.094 0.078 0.000 1.057 101 V CA 2.343 64.728 62.300 0.140 0.000 1.032 101 V CB -1.035 30.885 31.823 0.162 0.000 0.645 101 V HN 0.688 nan 8.190 nan 0.000 0.447 102 Q N 0.029 119.858 119.800 0.048 0.000 2.167 102 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 102 Q C 1.835 177.860 176.000 0.042 0.000 0.970 102 Q CA 1.949 57.770 55.803 0.030 0.000 0.855 102 Q CB -0.529 28.215 28.738 0.010 0.000 0.911 102 Q HN 0.568 nan 8.270 nan 0.000 0.438 103 N N 1.135 119.865 118.700 0.051 0.000 2.223 103 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 103 N C 1.663 177.232 175.510 0.099 0.000 1.016 103 N CA 1.144 54.246 53.050 0.087 0.000 0.863 103 N CB -0.131 38.435 38.487 0.132 0.000 0.983 103 N HN 0.329 nan 8.380 nan 0.000 0.429 104 I N 0.969 121.599 120.570 0.100 0.000 2.252 104 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 104 I C 2.088 178.251 176.117 0.078 0.000 1.102 104 I CA 1.065 62.425 61.300 0.101 0.000 1.385 104 I CB -0.217 37.851 38.000 0.114 0.000 1.064 104 I HN 0.158 nan 8.210 nan 0.000 0.414 105 Q N 0.308 120.146 119.800 0.065 0.000 2.096 105 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 105 Q C 2.152 178.178 176.000 0.045 0.000 0.982 105 Q CA 1.246 57.078 55.803 0.048 0.000 0.850 105 Q CB -0.114 28.645 28.738 0.035 0.000 0.901 105 Q HN 0.400 nan 8.270 nan 0.000 0.422 106 E N 0.656 120.885 120.200 0.049 0.000 2.072 106 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 106 E C 2.023 178.654 176.600 0.051 0.000 0.985 106 E CA 1.194 57.622 56.400 0.047 0.000 0.801 106 E CB -0.361 29.370 29.700 0.052 0.000 0.750 106 E HN 0.369 nan 8.360 nan 0.000 0.452 107 A N 0.970 123.828 122.820 0.063 0.000 1.908 107 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 107 A C 2.282 179.898 177.584 0.054 0.000 1.181 107 A CA 1.847 53.922 52.037 0.063 0.000 0.627 107 A CB -0.557 18.490 19.000 0.078 0.000 0.818 107 A HN 0.204 nan 8.150 nan 0.000 0.445 108 M N -1.076 118.556 119.600 0.053 0.000 2.374 108 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 108 M C 1.897 178.219 176.300 0.035 0.000 1.067 108 M CA 1.248 56.575 55.300 0.045 0.000 1.103 108 M CB -0.180 32.448 32.600 0.046 0.000 1.402 108 M HN 0.322 nan 8.290 nan 0.000 0.444 109 K N -0.041 120.380 120.400 0.034 0.000 2.217 109 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 109 K C 1.803 178.419 176.600 0.026 0.000 1.051 109 K CA 0.943 57.246 56.287 0.027 0.000 0.952 109 K CB 0.049 32.565 32.500 0.025 0.000 0.736 109 K HN 0.450 nan 8.250 nan 0.000 0.453 110 Q N -0.220 119.599 119.800 0.030 0.000 2.354 110 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 110 Q C 0.163 176.179 176.000 0.027 0.000 0.933 110 Q CA 0.538 56.358 55.803 0.028 0.000 0.901 110 Q CB 0.613 29.371 28.738 0.032 0.000 1.007 110 Q HN -0.049 nan 8.270 nan 0.000 0.495 111 R N 0.880 121.398 120.500 0.030 0.000 2.651 111 R HA 0.183 4.523 4.340 -0.000 0.000 0.282 111 R C -2.162 174.154 176.300 0.026 0.000 1.565 111 R CA -1.639 54.478 56.100 0.028 0.000 1.661 111 R CB 0.700 31.021 30.300 0.035 0.000 1.189 111 R HN 0.100 nan 8.270 nan 0.000 0.621 112 P HA -0.144 nan 4.420 nan 0.000 0.219 112 P C 0.814 178.124 177.300 0.018 0.000 1.146 112 P CA 0.990 64.101 63.100 0.019 0.000 0.808 112 P CB 0.548 32.256 31.700 0.014 0.000 0.779 113 E N -0.426 119.785 120.200 0.017 0.000 2.418 113 E HA 0.086 4.436 4.350 -0.000 0.000 0.197 113 E C 0.661 177.274 176.600 0.022 0.000 1.026 113 E CA -0.161 56.249 56.400 0.016 0.000 0.862 113 E CB -0.096 29.611 29.700 0.012 0.000 0.799 113 E HN 0.197 nan 8.360 nan 0.000 0.518 114 A N 0.638 123.475 122.820 0.028 0.000 2.316 114 A HA 0.459 4.779 4.320 -0.000 0.000 0.284 114 A C 0.064 177.672 177.584 0.040 0.000 1.115 114 A CA -0.368 51.691 52.037 0.038 0.000 0.812 114 A CB 0.686 19.713 19.000 0.045 0.000 1.064 114 A HN 0.020 nan 8.150 nan 0.000 0.489 115 R N 2.152 122.680 120.500 0.048 0.000 2.674 115 R HA 0.232 4.572 4.340 -0.000 0.000 0.270 115 R C -1.194 175.147 176.300 0.069 0.000 1.492 115 R CA -0.216 55.914 56.100 0.050 0.000 1.624 115 R CB 0.026 30.350 30.300 0.040 0.000 1.307 115 R HN 0.744 nan 8.270 nan 0.000 0.683 116 L N 1.351 122.620 121.223 0.076 0.000 2.559 116 L HA 0.139 4.479 4.340 -0.000 0.000 0.274 116 L C 1.048 177.987 176.870 0.115 0.000 1.205 116 L CA 0.150 55.047 54.840 0.096 0.000 0.907 116 L CB 0.444 42.561 42.059 0.096 0.000 1.153 116 L HN 0.245 nan 8.230 nan 0.000 0.490 117 A N 5.801 128.710 122.820 0.149 0.000 2.304 117 A HA 0.718 5.038 4.320 -0.000 0.000 0.271 117 A C -0.292 177.419 177.584 0.211 0.000 1.091 117 A CA -0.389 51.777 52.037 0.215 0.000 0.812 117 A CB 0.451 19.657 19.000 0.344 0.000 1.056 117 A HN 0.666 nan 8.150 nan 0.000 0.489 118 I N 1.426 122.142 120.570 0.245 0.000 2.447 118 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 118 I C -0.763 175.514 176.117 0.268 0.000 1.023 118 I CA -0.231 61.201 61.300 0.220 0.000 1.083 118 I CB 1.628 39.740 38.000 0.185 0.000 1.245 118 I HN 0.612 nan 8.210 nan 0.000 0.434 119 L N 7.385 128.746 121.223 0.230 0.000 2.296 119 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 119 L C -1.199 175.767 176.870 0.160 0.000 1.023 119 L CA -0.589 54.383 54.840 0.221 0.000 0.812 119 L CB 1.714 43.848 42.059 0.125 0.000 1.223 119 L HN 0.578 nan 8.230 nan 0.000 0.421 120 L N 5.242 126.534 121.223 0.115 0.000 2.257 120 L HA 0.392 4.732 4.340 -0.000 0.000 0.290 120 L C -0.786 176.092 176.870 0.015 0.000 1.044 120 L CA -0.234 54.620 54.840 0.024 0.000 0.810 120 L CB 0.770 42.743 42.059 -0.144 0.000 1.193 120 L HN 0.634 nan 8.230 nan 0.000 0.425 121 D N 4.302 124.742 120.400 0.066 0.000 2.427 121 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 121 D C -0.095 176.247 176.300 0.069 0.000 1.076 121 D CA -0.245 53.794 54.000 0.064 0.000 0.849 121 D CB 1.319 42.171 40.800 0.086 0.000 1.052 121 D HN 0.608 nan 8.370 nan 0.000 0.515 122 T N 0.975 115.544 114.554 0.025 0.000 2.855 122 T HA 0.051 4.401 4.350 -0.000 0.000 0.314 122 T C 1.304 176.054 174.700 0.084 0.000 1.077 122 T CA -0.341 61.779 62.100 0.034 0.000 1.095 122 T CB 1.837 70.718 68.868 0.022 0.000 0.987 122 T HN 0.433 nan 8.240 nan 0.000 0.546 123 K N 1.578 122.037 120.400 0.098 0.000 2.031 123 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 123 K C 1.404 178.061 176.600 0.095 0.000 1.049 123 K CA 1.106 57.439 56.287 0.078 0.000 0.939 123 K CB -1.089 31.451 32.500 0.066 0.000 0.717 123 K HN 1.108 nan 8.250 nan 0.000 0.438 124 G N 0.219 109.074 108.800 0.091 0.000 2.601 124 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.261 124 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.261 124 G C -2.097 172.821 174.900 0.030 0.000 1.289 124 G CA 0.005 45.163 45.100 0.097 0.000 0.920 124 G HN 0.314 nan 8.290 nan 0.000 0.571 125 P HA 0.207 nan 4.420 nan 0.000 0.255 125 P C 0.459 177.536 177.300 -0.372 0.000 1.427 125 P CA 0.652 63.614 63.100 -0.229 0.000 0.863 125 P CB -0.487 31.029 31.700 -0.307 0.000 1.444 126 E N 0.898 120.989 120.200 -0.181 0.000 2.413 126 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 126 E C -0.560 175.948 176.600 -0.153 0.000 1.015 126 E CA -0.176 56.156 56.400 -0.113 0.000 0.916 126 E CB 0.306 30.077 29.700 0.118 0.000 0.947 126 E HN 0.155 nan 8.360 nan 0.000 0.440 127 I N 3.124 123.612 120.570 -0.138 0.000 2.542 127 I HA 0.333 4.503 4.170 -0.000 0.000 0.278 127 I C -0.217 175.900 176.117 -0.000 0.000 1.069 127 I CA -0.543 60.707 61.300 -0.084 0.000 1.100 127 I CB 0.952 38.847 38.000 -0.176 0.000 1.204 127 I HN 0.452 nan 8.210 nan 0.000 0.470 128 R N 2.401 122.923 120.500 0.037 0.000 2.854 128 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 128 R C -0.073 176.308 176.300 0.134 0.000 0.996 128 R CA -0.816 55.328 56.100 0.073 0.000 0.961 128 R CB 2.517 32.859 30.300 0.069 0.000 1.182 128 R HN 0.550 nan 8.270 nan 0.000 0.479 129 T N -1.284 113.335 114.554 0.108 0.000 2.828 129 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 129 T C 0.825 175.579 174.700 0.091 0.000 1.019 129 T CA -0.588 61.572 62.100 0.100 0.000 1.031 129 T CB 1.212 70.101 68.868 0.035 0.000 1.001 129 T HN 0.625 nan 8.240 nan 0.000 0.531 130 G N -0.298 108.468 108.800 -0.058 0.000 2.531 130 G HA2 0.553 4.513 3.960 -0.000 0.000 0.281 130 G HA3 0.553 4.513 3.960 -0.000 0.000 0.281 130 G C -0.859 173.759 174.900 -0.469 0.000 1.382 130 G CA -1.159 43.646 45.100 -0.492 0.000 1.045 130 G HN 0.613 nan 8.290 nan 0.000 0.533 131 F N -0.509 119.273 119.950 -0.279 0.000 2.389 131 F HA 0.489 5.016 4.527 -0.000 0.000 0.337 131 F C 0.720 176.407 175.800 -0.189 0.000 1.112 131 F CA -0.247 57.637 58.000 -0.193 0.000 1.192 131 F CB 1.120 39.977 39.000 -0.239 0.000 1.185 131 F HN -0.007 nan 8.300 nan 0.000 0.552 132 L N 1.513 122.751 121.223 0.025 0.000 2.365 132 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 132 L C 0.095 176.908 176.870 -0.095 0.000 1.033 132 L CA -1.308 53.513 54.840 -0.032 0.000 0.802 132 L CB 1.126 43.182 42.059 -0.004 0.000 1.267 132 L HN 0.470 nan 8.230 nan 0.000 0.457 133 K N 1.078 121.437 120.400 -0.067 0.000 2.472 133 K HA -0.066 4.254 4.320 -0.000 0.000 0.280 133 K C -0.233 176.329 176.600 -0.063 0.000 1.028 133 K CA 0.351 56.595 56.287 -0.072 0.000 1.045 133 K CB 0.081 32.556 32.500 -0.041 0.000 0.902 133 K HN 0.576 nan 8.250 nan 0.000 0.478 134 D N 3.520 123.872 120.400 -0.080 0.000 2.955 134 D HA -0.254 4.386 4.640 -0.000 0.000 0.226 134 D C -0.316 176.033 176.300 0.082 0.000 1.178 134 D CA 1.190 55.185 54.000 -0.009 0.000 0.808 134 D CB -1.011 39.796 40.800 0.012 0.000 1.099 134 D HN 0.885 nan 8.370 nan 0.000 0.421 135 H N -2.450 116.630 119.070 0.016 0.000 3.010 135 H HA -0.182 4.374 4.556 -0.000 0.000 0.272 135 H C 0.444 175.798 175.328 0.042 0.000 1.151 135 H CA 1.613 57.688 56.048 0.045 0.000 1.159 135 H CB -1.319 28.463 29.762 0.033 0.000 1.295 135 H HN 0.428 nan 8.280 nan 0.000 0.344 136 K N 1.732 122.188 120.400 0.094 0.000 2.205 136 K HA 0.264 4.584 4.320 -0.000 0.000 0.279 136 K C -2.199 174.431 176.600 0.051 0.000 1.027 136 K CA -1.462 54.865 56.287 0.067 0.000 0.932 136 K CB 0.846 33.370 32.500 0.041 0.000 1.032 136 K HN -0.032 nan 8.250 nan 0.000 0.466 137 P HA 0.078 nan 4.420 nan 0.000 0.271 137 P C -0.595 176.720 177.300 0.025 0.000 1.218 137 P CA -0.292 62.830 63.100 0.038 0.000 0.780 137 P CB 0.394 32.117 31.700 0.038 0.000 0.901 138 I N -1.108 119.473 120.570 0.019 0.000 2.607 138 I HA 0.751 4.921 4.170 -0.000 0.000 0.305 138 I C 0.211 176.336 176.117 0.013 0.000 0.995 138 I CA -0.629 60.679 61.300 0.013 0.000 1.148 138 I CB 2.037 40.042 38.000 0.008 0.000 1.323 138 I HN 0.297 nan 8.210 nan 0.000 0.461 146 L N 1.573 122.809 121.223 0.022 0.000 2.455 146 L HA 1.008 5.348 4.340 -0.000 0.000 0.264 146 L C -0.334 176.557 176.870 0.036 0.000 0.968 146 L CA -1.282 53.572 54.840 0.023 0.000 0.827 146 L CB 1.614 43.687 42.059 0.023 0.000 1.317 146 L HN 0.865 nan 8.230 nan 0.000 0.407 147 K N 3.158 123.578 120.400 0.033 0.000 2.235 147 K HA 0.835 5.155 4.320 -0.000 0.000 0.266 147 K C -1.189 175.448 176.600 0.061 0.000 0.980 147 K CA -0.432 55.888 56.287 0.054 0.000 0.849 147 K CB 1.080 33.594 32.500 0.023 0.000 1.098 147 K HN 0.719 nan 8.250 nan 0.000 0.445 148 I N 5.568 126.192 120.570 0.090 0.000 2.354 148 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 148 I C -0.072 176.117 176.117 0.121 0.000 0.989 148 I CA -1.187 60.167 61.300 0.089 0.000 1.188 148 I CB 1.632 39.681 38.000 0.081 0.000 1.342 148 I HN 0.377 nan 8.210 nan 0.000 0.457 149 V N 1.563 121.543 119.914 0.109 0.000 2.769 149 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 149 V C 0.601 176.769 176.094 0.124 0.000 1.058 149 V CA -0.338 62.039 62.300 0.127 0.000 0.952 149 V CB 1.464 33.345 31.823 0.098 0.000 1.019 149 V HN 0.756 nan 8.190 nan 0.000 0.445 150 T N 0.972 115.594 114.554 0.113 0.000 2.985 150 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 150 T C 0.633 175.412 174.700 0.131 0.000 1.076 150 T CA 1.548 63.705 62.100 0.094 0.000 1.135 150 T CB -0.362 68.530 68.868 0.039 0.000 0.890 150 T HN 0.967 nan 8.240 nan 0.000 0.480 151 D N 0.452 120.925 120.400 0.122 0.000 2.346 151 D HA -0.018 4.622 4.640 -0.000 0.000 0.260 151 D C 0.079 176.482 176.300 0.173 0.000 1.252 151 D CA -0.137 53.940 54.000 0.128 0.000 0.895 151 D CB 0.207 41.057 40.800 0.083 0.000 1.097 151 D HN 0.211 nan 8.370 nan 0.000 0.489 152 Y N 3.792 124.137 120.300 0.074 0.000 2.529 152 Y HA 0.089 4.639 4.550 -0.000 0.000 0.290 152 Y C 1.409 177.386 175.900 0.127 0.000 1.177 152 Y CA 0.336 58.498 58.100 0.103 0.000 1.305 152 Y CB 0.123 38.658 38.460 0.125 0.000 1.047 152 Y HN 0.461 nan 8.280 nan 0.000 0.522 153 N N 0.317 119.085 118.700 0.114 0.000 2.457 153 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 153 N C 0.312 175.817 175.510 -0.008 0.000 1.050 153 N CA 0.252 53.333 53.050 0.053 0.000 0.906 153 N CB -0.094 38.426 38.487 0.056 0.000 0.968 153 N HN 0.261 nan 8.380 nan 0.000 0.445 154 L N 2.206 123.415 121.223 -0.024 0.000 2.584 154 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 154 L C -0.043 176.787 176.870 -0.065 0.000 1.195 154 L CA 0.352 55.168 54.840 -0.039 0.000 0.920 154 L CB 0.125 42.167 42.059 -0.029 0.000 1.173 154 L HN -0.007 nan 8.230 nan 0.000 0.489 155 I N 6.591 127.128 120.570 -0.054 0.000 2.294 155 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 155 I C 1.232 177.318 176.117 -0.052 0.000 1.098 155 I CA -0.207 61.057 61.300 -0.060 0.000 1.277 155 I CB 0.024 37.977 38.000 -0.079 0.000 1.434 155 I HN 0.764 nan 8.210 nan 0.000 0.498 156 G N 4.903 113.673 108.800 -0.051 0.000 2.636 156 G HA2 0.348 4.308 3.960 -0.000 0.000 0.246 156 G HA3 0.348 4.308 3.960 -0.000 0.000 0.246 156 G C -0.524 174.357 174.900 -0.031 0.000 1.216 156 G CA -0.130 44.947 45.100 -0.039 0.000 0.854 156 G HN 0.747 nan 8.290 nan 0.000 0.572 157 D N -2.545 117.841 120.400 -0.022 0.000 2.895 157 D HA 0.171 4.811 4.640 -0.000 0.000 0.320 157 D C 0.879 177.173 176.300 -0.009 0.000 1.249 157 D CA -0.680 53.310 54.000 -0.016 0.000 0.997 157 D CB 0.181 40.971 40.800 -0.018 0.000 1.430 157 D HN 0.323 nan 8.370 nan 0.000 0.558 158 E N -0.864 119.332 120.200 -0.006 0.000 2.160 158 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 158 E C 1.875 178.474 176.600 -0.001 0.000 0.991 158 E CA 2.035 58.434 56.400 -0.002 0.000 0.810 158 E CB -0.602 29.097 29.700 -0.001 0.000 0.742 158 E HN 0.766 nan 8.360 nan 0.000 0.466 159 T N 0.433 114.983 114.554 -0.006 0.000 2.732 159 T HA -0.072 4.278 4.350 -0.000 0.000 0.261 159 T C 1.377 176.075 174.700 -0.004 0.000 1.040 159 T CA 1.675 63.771 62.100 -0.006 0.000 1.145 159 T CB 0.008 68.868 68.868 -0.013 0.000 0.866 159 T HN 0.195 nan 8.240 nan 0.000 0.427 160 T N 0.123 114.673 114.554 -0.006 0.000 2.952 160 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 160 T C -1.028 173.671 174.700 -0.002 0.000 1.064 160 T CA -0.618 61.481 62.100 -0.001 0.000 1.008 160 T CB 0.919 69.780 68.868 -0.011 0.000 1.078 160 T HN 0.718 nan 8.240 nan 0.000 0.459 161 I N 1.508 122.083 120.570 0.009 0.000 3.002 161 I HA 0.985 5.155 4.170 -0.000 0.000 0.310 161 I C -0.169 175.959 176.117 0.019 0.000 1.087 161 I CA -1.553 59.748 61.300 0.002 0.000 1.017 161 I CB 1.804 39.807 38.000 0.005 0.000 1.226 161 I HN 0.792 nan 8.210 nan 0.000 0.443 162 A N 2.309 125.126 122.820 -0.004 0.000 2.269 162 A HA 0.760 5.080 4.320 -0.000 0.000 0.319 162 A C -0.795 176.884 177.584 0.158 0.000 1.110 162 A CA -0.501 51.566 52.037 0.050 0.000 0.847 162 A CB 1.252 20.214 19.000 -0.062 0.000 1.161 162 A HN 0.945 nan 8.150 nan 0.000 0.497 163 C N 0.546 120.014 119.300 0.280 0.000 2.482 163 C HA 0.562 5.022 4.460 -0.000 0.000 0.317 163 C C 1.755 176.918 174.990 0.287 0.000 1.197 163 C CA 0.126 59.312 59.018 0.279 0.000 1.432 163 C CB 0.774 28.618 27.740 0.172 0.000 2.062 163 C HN 1.186 nan 8.230 nan 0.000 0.471 164 S N 3.418 119.178 115.700 0.100 0.000 2.447 164 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 164 S C 0.452 175.025 174.600 -0.045 0.000 1.006 164 S CA 0.789 58.808 58.200 -0.301 0.000 0.957 164 S CB -0.392 62.580 63.200 -0.379 0.000 0.773 164 S HN 0.888 nan 8.310 nan 0.000 0.507 165 Y N 3.391 123.647 120.300 -0.074 0.000 2.539 165 Y HA 0.566 5.116 4.550 -0.000 0.000 0.352 165 Y C 1.315 177.202 175.900 -0.020 0.000 1.004 165 Y CA -1.398 56.671 58.100 -0.052 0.000 1.278 165 Y CB 0.207 38.641 38.460 -0.044 0.000 1.136 165 Y HN 0.112 nan 8.280 nan 0.000 0.528 166 G N 3.619 112.286 108.800 -0.222 0.000 2.509 166 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 166 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 166 G C 1.061 175.741 174.900 -0.367 0.000 1.124 166 G CA 0.555 45.522 45.100 -0.222 0.000 0.776 166 G HN 0.749 nan 8.290 nan 0.000 0.547 167 A N -0.078 122.266 122.820 -0.793 0.000 2.460 167 A HA 0.500 4.820 4.320 -0.000 0.000 0.258 167 A C 1.788 179.036 177.584 -0.560 0.000 1.300 167 A CA -0.166 51.468 52.037 -0.672 0.000 0.913 167 A CB -0.041 18.573 19.000 -0.642 0.000 1.031 167 A HN 0.281 nan 8.150 nan 0.000 0.512 168 L N 0.847 121.816 121.223 -0.423 0.000 2.043 168 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 168 L C -0.841 176.003 176.870 -0.043 0.000 1.075 168 L CA 2.623 57.432 54.840 -0.052 0.000 0.752 168 L CB -0.938 41.154 42.059 0.054 0.000 0.891 168 L HN 0.194 nan 8.230 nan 0.000 0.432 169 P HA -0.164 nan 4.420 nan 0.000 0.216 169 P C 1.128 178.379 177.300 -0.082 0.000 1.150 169 P CA 1.307 64.349 63.100 -0.098 0.000 0.837 169 P CB -0.013 31.605 31.700 -0.137 0.000 0.786 170 Q N -1.433 118.316 119.800 -0.084 0.000 2.444 170 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 170 Q C 1.082 177.070 176.000 -0.021 0.000 0.948 170 Q CA 0.686 56.454 55.803 -0.059 0.000 0.946 170 Q CB -0.371 28.324 28.738 -0.071 0.000 1.027 170 Q HN 0.110 nan 8.270 nan 0.000 0.513 171 S N -1.056 114.647 115.700 0.006 0.000 2.663 171 S HA 0.553 5.023 4.470 -0.000 0.000 0.243 171 S C 0.194 174.817 174.600 0.038 0.000 1.009 171 S CA 0.270 58.504 58.200 0.056 0.000 0.988 171 S CB 0.429 63.733 63.200 0.173 0.000 0.896 171 S HN 0.279 nan 8.310 nan 0.000 0.502 175 G N -0.479 108.321 108.800 0.000 0.000 4.189 175 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 175 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 175 G C 0.015 174.917 174.900 0.003 0.000 1.071 175 G CA -0.292 44.810 45.100 0.003 0.000 0.854 175 G HN 0.131 nan 8.290 nan 0.000 0.426 176 N N 0.665 119.367 118.700 0.003 0.000 2.354 176 N HA 0.290 5.030 4.740 -0.000 0.000 0.246 176 N C -0.589 174.925 175.510 0.007 0.000 1.285 176 N CA 0.495 53.547 53.050 0.004 0.000 0.925 176 N CB 1.111 39.601 38.487 0.004 0.000 1.174 176 N HN 0.068 nan 8.380 nan 0.000 0.478 177 T N 0.331 114.889 114.554 0.006 0.000 2.855 177 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 177 T C -0.600 174.105 174.700 0.009 0.000 1.007 177 T CA -0.626 61.479 62.100 0.008 0.000 1.009 177 T CB 0.334 69.206 68.868 0.006 0.000 0.983 177 T HN 0.279 nan 8.240 nan 0.000 0.455 178 I N 3.965 124.542 120.570 0.012 0.000 2.478 178 I HA 0.540 4.710 4.170 -0.000 0.000 0.287 178 I C 0.163 176.288 176.117 0.014 0.000 1.042 178 I CA -0.946 60.363 61.300 0.014 0.000 1.067 178 I CB 1.608 39.622 38.000 0.023 0.000 1.233 178 I HN 0.608 nan 8.210 nan 0.000 0.431 179 L N 7.168 128.397 121.223 0.010 0.000 2.292 179 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 179 L C -0.598 176.282 176.870 0.016 0.000 1.065 179 L CA -0.326 54.521 54.840 0.012 0.000 0.806 179 L CB 0.893 42.957 42.059 0.008 0.000 1.175 179 L HN 0.583 nan 8.230 nan 0.000 0.431 180 I N 3.049 123.631 120.570 0.020 0.000 2.509 180 I HA 0.713 4.883 4.170 -0.000 0.000 0.293 180 I C 0.861 176.993 176.117 0.025 0.000 1.020 180 I CA -0.290 61.025 61.300 0.025 0.000 1.088 180 I CB 1.856 39.872 38.000 0.027 0.000 1.267 180 I HN 1.221 nan 8.210 nan 0.000 0.430 181 A N 4.147 126.985 122.820 0.030 0.000 2.632 181 A HA -0.182 4.138 4.320 -0.000 0.000 0.294 181 A C 0.344 177.945 177.584 0.028 0.000 1.447 181 A CA 0.672 52.728 52.037 0.031 0.000 0.728 181 A CB -1.944 17.073 19.000 0.027 0.000 1.102 181 A HN 1.004 nan 8.150 nan 0.000 0.422 182 D N -1.980 118.440 120.400 0.032 0.000 2.708 182 D HA 0.062 4.702 4.640 -0.000 0.000 0.236 182 D C 1.506 177.819 176.300 0.022 0.000 1.146 182 D CA 2.833 56.851 54.000 0.029 0.000 0.662 182 D CB -1.288 39.529 40.800 0.028 0.000 1.059 182 D HN 2.470 nan 8.370 nan 0.000 0.428 183 G N -1.421 107.391 108.800 0.020 0.000 2.198 183 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 183 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 183 G C 1.157 176.066 174.900 0.015 0.000 1.042 183 G CA 0.557 45.666 45.100 0.015 0.000 0.791 183 G HN 0.481 nan 8.290 nan 0.000 0.502 184 S N -1.456 114.254 115.700 0.017 0.000 2.371 184 S HA 0.474 4.944 4.470 -0.000 0.000 0.219 184 S C 1.566 176.175 174.600 0.015 0.000 1.040 184 S CA 1.221 59.431 58.200 0.016 0.000 0.958 184 S CB -0.062 63.148 63.200 0.017 0.000 0.860 184 S HN 1.664 nan 8.310 nan 0.000 0.487 185 L N 1.043 122.276 121.223 0.016 0.000 2.325 185 L HA 0.861 5.201 4.340 -0.000 0.000 0.279 185 L C 0.080 176.960 176.870 0.015 0.000 1.054 185 L CA -0.563 54.287 54.840 0.016 0.000 0.804 185 L CB 1.008 43.077 42.059 0.018 0.000 1.200 185 L HN 0.204 nan 8.230 nan 0.000 0.436 186 S N 0.946 116.655 115.700 0.014 0.000 2.561 186 S HA 0.849 5.319 4.470 -0.000 0.000 0.303 186 S C -0.645 173.963 174.600 0.014 0.000 1.110 186 S CA 0.094 58.302 58.200 0.013 0.000 1.034 186 S CB 1.194 64.400 63.200 0.011 0.000 1.010 186 S HN 2.072 nan 8.310 nan 0.000 0.482 187 V N 0.830 120.754 119.914 0.016 0.000 2.864 187 V HA 1.043 5.163 4.120 -0.000 0.000 0.314 187 V C -0.290 175.814 176.094 0.017 0.000 1.073 187 V CA -0.990 61.321 62.300 0.018 0.000 0.956 187 V CB 1.070 32.907 31.823 0.023 0.000 1.023 187 V HN 0.952 nan 8.190 nan 0.000 0.435 188 K N 2.000 122.410 120.400 0.017 0.000 2.323 188 K HA 0.764 5.084 4.320 -0.000 0.000 0.259 188 K C -0.684 175.928 176.600 0.019 0.000 0.947 188 K CA -0.497 55.799 56.287 0.015 0.000 0.819 188 K CB 1.497 34.004 32.500 0.013 0.000 1.109 188 K HN 1.093 nan 8.250 nan 0.000 0.429 189 V N 3.821 123.745 119.914 0.017 0.000 2.450 189 V HA -0.020 4.100 4.120 -0.000 0.000 0.281 189 V C 1.458 177.562 176.094 0.018 0.000 1.019 189 V CA -0.030 62.281 62.300 0.019 0.000 1.062 189 V CB 0.722 32.551 31.823 0.011 0.000 0.979 189 V HN 0.699 nan 8.190 nan 0.000 0.477 190 V N 3.689 123.619 119.914 0.026 0.000 2.575 190 V HA 0.137 4.257 4.120 -0.000 0.000 0.242 190 V C 0.799 176.908 176.094 0.026 0.000 1.045 190 V CA 0.972 63.288 62.300 0.026 0.000 1.065 190 V CB 0.009 31.852 31.823 0.033 0.000 0.717 190 V HN 0.920 nan 8.190 nan 0.000 0.467 191 E N 0.032 120.253 120.200 0.034 0.000 2.331 191 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 191 E C -1.584 175.002 176.600 -0.023 0.000 0.895 191 E CA -0.507 55.910 56.400 0.027 0.000 0.753 191 E CB 2.698 32.448 29.700 0.084 0.000 1.216 191 E HN 0.098 nan 8.360 nan 0.000 0.434 192 V N 1.482 121.344 119.914 -0.086 0.000 2.350 192 V HA 0.843 4.963 4.120 -0.000 0.000 0.285 192 V C 0.362 176.257 176.094 -0.332 0.000 1.014 192 V CA -0.236 61.950 62.300 -0.188 0.000 0.831 192 V CB 0.813 32.563 31.823 -0.121 0.000 1.000 192 V HN 0.663 nan 8.190 nan 0.000 0.433 193 G N 2.470 110.818 108.800 -0.754 0.000 2.641 193 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 193 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 193 G C 0.760 175.347 174.900 -0.521 0.000 1.402 193 G CA 0.278 44.813 45.100 -0.942 0.000 1.046 193 G HN 0.794 nan 8.290 nan 0.000 0.565 194 S N -0.313 115.188 115.700 -0.333 0.000 2.335 194 S HA -0.096 4.374 4.470 -0.000 0.000 0.217 194 S C 1.255 175.787 174.600 -0.114 0.000 1.032 194 S CA 2.022 60.144 58.200 -0.129 0.000 0.985 194 S CB -0.247 62.949 63.200 -0.007 0.000 0.896 194 S HN 0.619 nan 8.310 nan 0.000 0.445 195 D N -0.345 120.036 120.400 -0.032 0.000 2.720 195 D HA 0.225 4.865 4.640 -0.000 0.000 0.285 195 D C -0.301 176.075 176.300 0.127 0.000 1.359 195 D CA -0.560 53.459 54.000 0.032 0.000 0.818 195 D CB -0.571 40.272 40.800 0.073 0.000 1.108 195 D HN 0.625 nan 8.370 nan 0.000 0.474 196 Y N -2.537 117.763 120.300 -0.000 0.000 2.638 196 Y HA 0.738 5.288 4.550 -0.000 0.000 0.335 196 Y C -1.931 173.973 175.900 0.007 0.000 1.155 196 Y CA -1.524 56.580 58.100 0.007 0.000 1.046 196 Y CB 1.105 39.569 38.460 0.008 0.000 1.303 196 Y HN -0.196 nan 8.280 nan 0.000 0.460 197 V N 3.008 123.020 119.914 0.163 0.000 2.789 197 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 197 V C -0.766 175.448 176.094 0.200 0.000 1.073 197 V CA -0.774 61.585 62.300 0.097 0.000 0.921 197 V CB 1.988 33.832 31.823 0.034 0.000 1.009 197 V HN 0.675 nan 8.190 nan 0.000 0.426 198 I N 3.688 124.361 120.570 0.172 0.000 2.359 198 I HA 0.606 4.776 4.170 -0.000 0.000 0.294 198 I C 0.462 176.623 176.117 0.072 0.000 0.987 198 I CA 0.272 61.647 61.300 0.125 0.000 1.225 198 I CB 1.974 40.049 38.000 0.125 0.000 1.366 198 I HN 0.841 nan 8.210 nan 0.000 0.466 199 T N 1.743 116.331 114.554 0.056 0.000 2.916 199 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 199 T C -0.547 174.172 174.700 0.031 0.000 1.055 199 T CA -0.767 61.357 62.100 0.039 0.000 1.009 199 T CB 1.662 70.552 68.868 0.037 0.000 1.118 199 T HN 0.643 nan 8.240 nan 0.000 0.497 200 Q N 0.481 120.296 119.800 0.025 0.000 2.322 200 Q HA 0.780 5.120 4.340 -0.000 0.000 0.265 200 Q C 0.157 176.167 176.000 0.017 0.000 0.985 200 Q CA -0.816 54.999 55.803 0.019 0.000 0.849 200 Q CB 1.193 29.942 28.738 0.017 0.000 1.274 200 Q HN 1.593 nan 8.270 nan 0.000 0.449 201 A N 2.070 124.899 122.820 0.016 0.000 2.500 201 A HA 0.479 4.799 4.320 -0.000 0.000 0.285 201 A C 1.187 178.779 177.584 0.012 0.000 1.183 201 A CA 0.615 52.660 52.037 0.014 0.000 0.851 201 A CB -0.785 18.223 19.000 0.013 0.000 1.091 201 A HN 1.542 nan 8.150 nan 0.000 0.521 202 Q N 2.044 121.851 119.800 0.012 0.000 2.387 202 Q HA 0.146 4.486 4.340 -0.000 0.000 0.211 202 Q C 0.325 176.331 176.000 0.009 0.000 0.952 202 Q CA 0.791 56.600 55.803 0.010 0.000 0.957 202 Q CB -0.489 28.255 28.738 0.010 0.000 1.002 202 Q HN 0.916 nan 8.270 nan 0.000 0.502 203 N N -1.143 117.563 118.700 0.010 0.000 2.635 203 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 203 N C -1.640 173.876 175.510 0.010 0.000 1.078 203 N CA -0.033 53.023 53.050 0.009 0.000 1.012 203 N CB 1.687 40.179 38.487 0.010 0.000 1.677 203 N HN 0.136 nan 8.380 nan 0.000 0.514 204 T N 2.051 116.611 114.554 0.009 0.000 2.738 204 T HA 0.663 5.013 4.350 -0.000 0.000 0.294 204 T C -0.451 174.254 174.700 0.009 0.000 0.914 204 T CA 0.014 62.120 62.100 0.008 0.000 1.052 204 T CB -0.423 68.450 68.868 0.007 0.000 0.897 204 T HN 0.580 nan 8.240 nan 0.000 0.522 205 A N 3.770 126.597 122.820 0.010 0.000 2.594 205 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 205 A C -0.188 177.403 177.584 0.012 0.000 1.105 205 A CA -0.870 51.173 52.037 0.011 0.000 0.694 205 A CB 1.850 20.858 19.000 0.012 0.000 1.291 205 A HN 0.676 nan 8.150 nan 0.000 0.410 206 T N 1.101 115.663 114.554 0.013 0.000 2.771 206 T HA 0.637 4.987 4.350 -0.000 0.000 0.281 206 T C -0.487 174.223 174.700 0.017 0.000 0.982 206 T CA -0.309 61.800 62.100 0.015 0.000 0.978 206 T CB -0.466 68.410 68.868 0.014 0.000 0.930 206 T HN 1.082 nan 8.240 nan 0.000 0.447 207 I N 2.272 122.853 120.570 0.019 0.000 2.646 207 I HA 0.933 5.103 4.170 -0.000 0.000 0.299 207 I C 0.486 176.617 176.117 0.024 0.000 1.036 207 I CA -1.138 60.175 61.300 0.021 0.000 1.074 207 I CB 1.945 39.957 38.000 0.021 0.000 1.258 207 I HN 0.662 nan 8.210 nan 0.000 0.430 208 G N 3.449 112.266 108.800 0.028 0.000 2.606 208 G HA2 0.559 4.519 3.960 -0.000 0.000 0.262 208 G HA3 0.559 4.519 3.960 -0.000 0.000 0.262 208 G C -0.941 173.976 174.900 0.027 0.000 1.394 208 G CA -0.643 44.478 45.100 0.036 0.000 1.044 208 G HN 0.880 nan 8.290 nan 0.000 0.553 209 E N -0.885 119.336 120.200 0.036 0.000 2.212 209 E HA 0.501 4.851 4.350 -0.000 0.000 0.270 209 E C -0.370 176.215 176.600 -0.025 0.000 0.956 209 E CA -0.963 55.432 56.400 -0.007 0.000 0.825 209 E CB 1.414 31.130 29.700 0.025 0.000 1.167 209 E HN 0.279 nan 8.360 nan 0.000 0.400 210 R N 0.551 120.991 120.500 -0.101 0.000 3.641 210 R HA -0.106 4.234 4.340 -0.000 0.000 0.286 210 R C -0.813 175.505 176.300 0.029 0.000 1.153 210 R CA 0.693 56.769 56.100 -0.041 0.000 0.775 210 R CB -1.608 28.678 30.300 -0.023 0.000 1.215 210 R HN 0.611 nan 8.270 nan 0.000 0.474 211 K N 1.333 121.752 120.400 0.031 0.000 2.130 211 K HA 0.271 4.591 4.320 -0.000 0.000 0.268 211 K C 0.612 177.245 176.600 0.055 0.000 0.983 211 K CA -0.929 55.385 56.287 0.044 0.000 0.893 211 K CB 0.899 33.420 32.500 0.036 0.000 1.066 211 K HN -0.046 nan 8.250 nan 0.000 0.450 212 N N 1.730 120.469 118.700 0.066 0.000 2.395 212 N HA 0.069 4.809 4.740 -0.000 0.000 0.246 212 N C -0.245 175.292 175.510 0.046 0.000 1.246 212 N CA 0.562 53.656 53.050 0.074 0.000 0.879 212 N CB 0.340 38.891 38.487 0.107 0.000 1.098 212 N HN 0.345 nan 8.380 nan 0.000 0.444 213 M N 1.027 120.643 119.600 0.026 0.000 2.204 213 M HA 0.290 4.770 4.480 -0.000 0.000 0.293 213 M C 0.152 176.439 176.300 -0.022 0.000 0.994 213 M CA -0.546 54.761 55.300 0.012 0.000 0.925 213 M CB 1.510 34.125 32.600 0.025 0.000 1.577 213 M HN 0.564 nan 8.290 nan 0.000 0.439 214 N N 4.211 122.902 118.700 -0.016 0.000 2.473 214 N HA 0.849 5.589 4.740 -0.000 0.000 0.291 214 N C -1.089 174.405 175.510 -0.027 0.000 1.083 214 N CA -0.618 52.411 53.050 -0.035 0.000 0.951 214 N CB 1.092 39.567 38.487 -0.021 0.000 1.164 214 N HN 0.721 nan 8.380 nan 0.000 0.480 215 L N 1.495 122.692 121.223 -0.043 0.000 2.417 215 L HA 0.403 4.743 4.340 -0.000 0.000 0.259 215 L C -2.410 174.443 176.870 -0.028 0.000 1.023 215 L CA -1.494 53.331 54.840 -0.025 0.000 0.901 215 L CB 1.145 43.194 42.059 -0.016 0.000 1.227 215 L HN 0.449 nan 8.230 nan 0.000 0.454 216 P HA 0.095 nan 4.420 nan 0.000 0.271 216 P C 0.784 178.076 177.300 -0.014 0.000 1.238 216 P CA 0.388 63.478 63.100 -0.017 0.000 0.794 216 P CB 0.354 32.047 31.700 -0.011 0.000 0.959 217 N N -2.953 115.739 118.700 -0.014 0.000 2.702 217 N HA 0.018 4.758 4.740 -0.000 0.000 0.255 217 N C -0.088 175.416 175.510 -0.009 0.000 0.983 217 N CA 1.010 54.054 53.050 -0.011 0.000 0.768 217 N CB -2.309 36.174 38.487 -0.007 0.000 0.918 217 N HN 0.653 nan 8.380 nan 0.000 0.540 222 L N 4.723 125.871 121.223 -0.125 0.000 2.325 222 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 222 L C -1.802 175.006 176.870 -0.104 0.000 1.054 222 L CA -1.789 52.979 54.840 -0.120 0.000 0.804 222 L CB 0.772 42.716 42.059 -0.191 0.000 1.200 222 L HN 0.570 nan 8.230 nan 0.000 0.436 223 P HA 0.103 nan 4.420 nan 0.000 0.274 223 P C 0.777 178.045 177.300 -0.053 0.000 1.231 223 P CA -0.500 62.557 63.100 -0.072 0.000 0.790 223 P CB 1.586 33.246 31.700 -0.068 0.000 0.951 224 V N 1.709 121.599 119.914 -0.040 0.000 2.295 224 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 224 V C 1.360 177.481 176.094 0.043 0.000 1.049 224 V CA 1.500 63.808 62.300 0.014 0.000 1.024 224 V CB -0.521 31.320 31.823 0.030 0.000 0.648 224 V HN 0.471 nan 8.190 nan 0.000 0.447 225 I N 0.835 121.428 120.570 0.038 0.000 2.405 225 I HA 0.455 4.625 4.170 -0.000 0.000 0.280 225 I C 0.665 176.830 176.117 0.081 0.000 1.027 225 I CA 0.080 61.441 61.300 0.102 0.000 1.161 225 I CB 0.305 38.453 38.000 0.247 0.000 1.300 225 I HN 0.162 nan 8.210 nan 0.000 0.463 226 G N 4.554 113.395 108.800 0.068 0.000 2.535 226 G HA2 0.236 4.196 3.960 -0.000 0.000 0.282 226 G HA3 0.236 4.196 3.960 -0.000 0.000 0.282 226 G C 0.764 175.721 174.900 0.095 0.000 1.350 226 G CA -0.122 45.016 45.100 0.063 0.000 1.039 226 G HN 0.529 nan 8.290 nan 0.000 0.509 227 E N -0.387 119.862 120.200 0.082 0.000 2.106 227 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 227 E C 2.270 178.939 176.600 0.115 0.000 0.984 227 E CA 1.148 57.603 56.400 0.091 0.000 0.806 227 E CB -0.093 29.642 29.700 0.058 0.000 0.750 227 E HN 0.571 nan 8.360 nan 0.000 0.458 228 K N 1.523 121.986 120.400 0.104 0.000 2.057 228 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 228 K C 1.459 178.164 176.600 0.175 0.000 1.049 228 K CA 1.743 58.113 56.287 0.139 0.000 0.931 228 K CB -0.075 32.490 32.500 0.107 0.000 0.714 228 K HN -0.092 nan 8.250 nan 0.000 0.440 229 D N 0.688 121.163 120.400 0.124 0.000 2.117 229 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 229 D C 1.708 178.053 176.300 0.074 0.000 0.982 229 D CA 1.103 55.155 54.000 0.087 0.000 0.828 229 D CB -0.141 40.707 40.800 0.080 0.000 0.967 229 D HN 0.377 nan 8.370 nan 0.000 0.464 230 K N 0.155 120.622 120.400 0.112 0.000 2.032 230 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 230 K C 2.225 178.889 176.600 0.106 0.000 1.048 230 K CA 1.412 57.757 56.287 0.097 0.000 0.927 230 K CB -0.144 32.431 32.500 0.126 0.000 0.712 230 K HN 0.112 nan 8.250 nan 0.000 0.441 231 H N 0.852 119.964 119.070 0.071 0.000 2.353 231 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 231 H C 1.440 176.869 175.328 0.168 0.000 1.090 231 H CA 2.273 58.388 56.048 0.110 0.000 1.327 231 H CB -0.067 29.759 29.762 0.106 0.000 1.383 231 H HN 0.337 nan 8.280 nan 0.000 0.508 232 D N -0.004 120.444 120.400 0.079 0.000 2.117 232 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 232 D C 2.405 178.555 176.300 -0.249 0.000 0.982 232 D CA 1.354 55.282 54.000 -0.118 0.000 0.828 232 D CB -0.217 40.417 40.800 -0.275 0.000 0.967 232 D HN 0.470 nan 8.370 nan 0.000 0.464 233 I N 0.374 120.845 120.570 -0.165 0.000 2.202 233 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 233 I C 2.360 178.412 176.117 -0.108 0.000 1.091 233 I CA 0.799 62.011 61.300 -0.146 0.000 1.368 233 I CB -0.037 37.900 38.000 -0.105 0.000 1.058 233 I HN -0.044 nan 8.210 nan 0.000 0.410 234 L N -0.205 120.970 121.223 -0.079 0.000 2.162 234 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 234 L C 1.598 178.431 176.870 -0.062 0.000 1.086 234 L CA 1.396 56.202 54.840 -0.057 0.000 0.778 234 L CB -0.388 41.658 42.059 -0.021 0.000 0.928 234 L HN 0.231 nan 8.230 nan 0.000 0.446 235 N N -1.787 116.851 118.700 -0.103 0.000 2.282 235 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 235 N C 1.002 176.497 175.510 -0.025 0.000 1.099 235 N CA 0.247 53.250 53.050 -0.077 0.000 0.878 235 N CB 0.516 38.881 38.487 -0.203 0.000 0.993 235 N HN 0.147 nan 8.380 nan 0.000 0.481 236 F N -0.596 119.196 119.950 -0.264 0.000 2.463 236 F HA 0.359 4.886 4.527 0.000 0.000 0.271 236 F C 2.159 177.826 175.800 -0.222 0.000 0.888 236 F CA 0.174 57.989 58.000 -0.308 0.000 1.149 236 F CB -0.432 38.203 39.000 -0.608 0.000 1.071 236 F HN -0.062 nan 8.300 nan 0.000 0.802 237 G N 2.045 110.844 108.800 -0.002 0.000 2.553 237 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 237 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 237 G C 1.643 176.497 174.900 -0.077 0.000 1.195 237 G CA 1.800 46.873 45.100 -0.044 0.000 0.779 237 G HN 0.421 nan 8.290 nan 0.000 0.577 238 I N 1.814 122.337 120.570 -0.078 0.000 2.133 238 I HA -0.090 4.080 4.170 -0.000 0.000 0.238 238 I C 0.159 176.256 176.117 -0.034 0.000 1.074 238 I CA 1.233 62.514 61.300 -0.033 0.000 1.342 238 I CB -1.129 36.862 38.000 -0.015 0.000 1.053 238 I HN 0.211 nan 8.210 nan 0.000 0.404 239 P HA -0.098 nan 4.420 nan 0.000 0.226 239 P C 1.485 178.671 177.300 -0.190 0.000 1.153 239 P CA 1.306 64.334 63.100 -0.120 0.000 0.777 239 P CB 0.012 31.638 31.700 -0.123 0.000 0.794 240 M N -1.563 117.852 119.600 -0.308 0.000 2.495 240 M HA 0.240 4.720 4.480 -0.000 0.000 0.237 240 M C 1.159 177.362 176.300 -0.160 0.000 1.131 240 M CA 0.681 55.751 55.300 -0.383 0.000 1.032 240 M CB -1.065 30.974 32.600 -0.935 0.000 1.513 240 M HN 0.122 nan 8.290 nan 0.000 0.488 241 G N 1.038 109.798 108.800 -0.066 0.000 2.149 241 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 241 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 241 G C 0.089 175.013 174.900 0.040 0.000 1.018 241 G CA -0.176 44.934 45.100 0.017 0.000 0.728 241 G HN 0.479 nan 8.290 nan 0.000 0.508 242 C N 0.065 119.383 119.300 0.030 0.000 2.648 242 C HA 0.293 4.753 4.460 -0.000 0.000 0.419 242 C C 1.847 176.837 174.990 -0.000 0.000 1.352 242 C CA 0.491 59.545 59.018 0.061 0.000 1.816 242 C CB -0.117 27.667 27.740 0.072 0.000 2.598 242 C HN 0.669 nan 8.230 nan 0.000 0.598 243 N N 0.459 119.183 118.700 0.039 0.000 2.409 243 N HA 0.174 4.914 4.740 -0.000 0.000 0.174 243 N C -0.537 174.751 175.510 -0.371 0.000 1.037 243 N CA 0.646 53.636 53.050 -0.100 0.000 0.898 243 N CB 0.177 38.652 38.487 -0.019 0.000 1.010 243 N HN 0.586 nan 8.380 nan 0.000 0.445 244 F N 0.478 120.447 119.950 0.032 0.000 2.551 244 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 244 F C -0.543 175.238 175.800 -0.031 0.000 1.089 244 F CA -1.109 56.887 58.000 -0.007 0.000 0.915 244 F CB 1.698 40.708 39.000 0.017 0.000 1.186 244 F HN -0.236 nan 8.300 nan 0.000 0.456 245 I N 2.688 123.335 120.570 0.128 0.000 2.355 245 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 245 I C -0.110 176.056 176.117 0.082 0.000 0.999 245 I CA -0.819 60.515 61.300 0.056 0.000 1.163 245 I CB 0.984 38.974 38.000 -0.017 0.000 1.316 245 I HN 0.628 nan 8.210 nan 0.000 0.454 246 A N 5.936 128.794 122.820 0.064 0.000 2.316 246 A HA 0.712 5.032 4.320 -0.000 0.000 0.311 246 A C 0.392 177.992 177.584 0.027 0.000 1.339 246 A CA -0.493 51.569 52.037 0.042 0.000 0.960 246 A CB 0.259 19.277 19.000 0.030 0.000 1.152 246 A HN 0.800 nan 8.150 nan 0.000 0.547 247 A N 3.411 126.248 122.820 0.028 0.000 2.279 247 A HA 0.573 4.893 4.320 -0.000 0.000 0.306 247 A C 0.620 178.227 177.584 0.038 0.000 1.300 247 A CA -0.313 51.746 52.037 0.036 0.000 0.925 247 A CB -0.140 18.887 19.000 0.045 0.000 1.152 247 A HN 0.787 nan 8.150 nan 0.000 0.544 248 S N 1.431 117.162 115.700 0.051 0.000 2.560 248 S HA 0.339 4.809 4.470 -0.000 0.000 0.284 248 S C 0.025 174.716 174.600 0.151 0.000 1.327 248 S CA 0.118 58.344 58.200 0.044 0.000 1.055 248 S CB -0.382 62.885 63.200 0.111 0.000 0.868 248 S HN 0.787 nan 8.310 nan 0.000 0.506 249 F N -0.131 119.824 119.950 0.008 0.000 3.074 249 F HA -0.171 4.356 4.527 -0.000 0.000 0.287 249 F C 0.367 176.170 175.800 0.006 0.000 0.932 249 F CA -0.161 57.839 58.000 0.001 0.000 0.995 249 F CB -2.073 36.918 39.000 -0.015 0.000 0.966 249 F HN 0.276 nan 8.300 nan 0.000 0.721 250 V N 1.118 121.100 119.914 0.113 0.000 2.585 250 V HA -0.038 4.082 4.120 -0.000 0.000 0.296 250 V C 1.148 177.295 176.094 0.088 0.000 1.035 250 V CA 0.676 63.029 62.300 0.089 0.000 1.084 250 V CB 1.555 33.413 31.823 0.058 0.000 0.953 250 V HN 0.467 nan 8.190 nan 0.000 0.483 251 Q N 2.421 122.264 119.800 0.071 0.000 2.322 251 Q HA 0.224 4.564 4.340 -0.000 0.000 0.250 251 Q C 0.431 176.455 176.000 0.040 0.000 0.853 251 Q CA 0.423 56.262 55.803 0.060 0.000 0.951 251 Q CB 1.371 30.138 28.738 0.048 0.000 1.114 251 Q HN 0.871 nan 8.270 nan 0.000 0.523 252 S N -1.966 113.752 115.700 0.029 0.000 2.615 252 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 252 S C 0.168 174.773 174.600 0.009 0.000 1.161 252 S CA -0.239 57.970 58.200 0.015 0.000 0.817 252 S CB 1.116 64.321 63.200 0.007 0.000 1.131 252 S HN 0.037 nan 8.310 nan 0.000 0.467 253 A N 0.672 123.490 122.820 -0.004 0.000 2.070 253 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 253 A C 1.484 179.074 177.584 0.009 0.000 1.159 253 A CA 1.900 53.932 52.037 -0.009 0.000 0.656 253 A CB -1.181 17.805 19.000 -0.023 0.000 0.800 253 A HN 0.818 nan 8.150 nan 0.000 0.453 254 D N 0.591 120.999 120.400 0.014 0.000 2.123 254 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 254 D C 1.298 177.634 176.300 0.059 0.000 0.992 254 D CA 1.424 55.441 54.000 0.028 0.000 0.833 254 D CB -0.303 40.500 40.800 0.006 0.000 0.954 254 D HN 0.402 nan 8.370 nan 0.000 0.455 255 D N -0.128 120.300 120.400 0.046 0.000 2.123 255 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 255 D C 2.299 178.665 176.300 0.110 0.000 0.992 255 D CA 0.544 54.592 54.000 0.079 0.000 0.833 255 D CB -0.366 40.467 40.800 0.055 0.000 0.954 255 D HN 0.106 nan 8.370 nan 0.000 0.455 256 V N 1.122 121.071 119.914 0.059 0.000 2.261 256 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 256 V C 2.466 178.583 176.094 0.039 0.000 1.047 256 V CA 1.661 63.982 62.300 0.036 0.000 1.015 256 V CB -0.462 31.362 31.823 0.001 0.000 0.642 256 V HN 0.131 nan 8.190 nan 0.000 0.446 257 R N -1.157 119.370 120.500 0.046 0.000 2.096 257 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 257 R C 2.327 178.667 176.300 0.067 0.000 1.127 257 R CA 1.955 58.079 56.100 0.040 0.000 0.968 257 R CB -0.559 29.765 30.300 0.039 0.000 0.861 257 R HN 0.632 nan 8.270 nan 0.000 0.440 258 Y N 1.550 121.842 120.300 -0.013 0.000 2.145 258 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 258 Y C 1.942 177.834 175.900 -0.012 0.000 1.145 258 Y CA 1.413 59.507 58.100 -0.009 0.000 1.148 258 Y CB -0.189 38.268 38.460 -0.005 0.000 0.981 258 Y HN -0.094 nan 8.280 nan 0.000 0.507 259 I N -0.159 120.392 120.570 -0.032 0.000 2.252 259 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 259 I C 2.643 178.676 176.117 -0.140 0.000 1.102 259 I CA 1.591 62.821 61.300 -0.116 0.000 1.385 259 I CB -0.448 37.545 38.000 -0.011 0.000 1.064 259 I HN 0.092 nan 8.210 nan 0.000 0.414 260 R N 1.161 121.608 120.500 -0.089 0.000 2.096 260 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 260 R C 2.342 178.580 176.300 -0.104 0.000 1.127 260 R CA 1.602 57.651 56.100 -0.085 0.000 0.968 260 R CB -0.521 29.746 30.300 -0.055 0.000 0.861 260 R HN 0.411 nan 8.270 nan 0.000 0.440 261 G N 0.682 109.407 108.800 -0.125 0.000 2.422 261 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 261 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 261 G C 1.410 176.197 174.900 -0.188 0.000 1.146 261 G CA 0.556 45.574 45.100 -0.136 0.000 0.769 261 G HN 0.220 nan 8.290 nan 0.000 0.547 262 L N -0.271 120.772 121.223 -0.300 0.000 2.056 262 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 262 L C 2.924 179.699 176.870 -0.158 0.000 1.078 262 L CA 0.569 55.245 54.840 -0.274 0.000 0.749 262 L CB -0.435 41.410 42.059 -0.358 0.000 0.901 262 L HN 0.201 nan 8.230 nan 0.000 0.433 263 L N -0.548 120.591 121.223 -0.141 0.000 2.017 263 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 263 L C 1.545 178.373 176.870 -0.071 0.000 1.073 263 L CA 0.959 55.737 54.840 -0.103 0.000 0.745 263 L CB -0.994 40.998 42.059 -0.112 0.000 0.894 263 L HN 0.475 nan 8.230 nan 0.000 0.432 264 G N -0.564 108.195 108.800 -0.069 0.000 2.641 264 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 264 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 264 G C -1.919 172.968 174.900 -0.022 0.000 1.315 264 G CA -0.012 45.061 45.100 -0.045 0.000 0.907 264 G HN 0.168 nan 8.290 nan 0.000 0.572 265 P HA 0.011 nan 4.420 nan 0.000 0.217 265 P C 1.967 179.281 177.300 0.024 0.000 1.151 265 P CA 1.339 64.441 63.100 0.003 0.000 0.828 265 P CB -0.051 31.647 31.700 -0.004 0.000 0.788 266 R N -0.526 119.985 120.500 0.018 0.000 2.127 266 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 266 R C 1.641 178.012 176.300 0.120 0.000 1.134 266 R CA 1.612 57.735 56.100 0.039 0.000 0.975 266 R CB -0.883 29.426 30.300 0.016 0.000 0.865 266 R HN 0.212 nan 8.270 nan 0.000 0.447 267 G N -0.783 108.062 108.800 0.075 0.000 3.936 267 G HA2 0.070 4.030 3.960 -0.000 0.000 0.296 267 G HA3 0.070 4.030 3.960 -0.000 0.000 0.296 267 G C 0.800 175.692 174.900 -0.014 0.000 1.121 267 G CA -0.491 44.623 45.100 0.024 0.000 0.899 267 G HN 0.144 nan 8.290 nan 0.000 0.542 268 R N 0.388 120.960 120.500 0.120 0.000 2.152 268 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 268 R C 1.910 178.254 176.300 0.074 0.000 1.117 268 R CA 1.273 57.414 56.100 0.067 0.000 0.981 268 R CB -0.034 30.309 30.300 0.071 0.000 0.870 268 R HN 0.634 nan 8.270 nan 0.000 0.451 269 H N -1.178 117.883 119.070 -0.015 0.000 2.533 269 H HA 0.183 4.739 4.556 -0.000 0.000 0.271 269 H C 0.285 175.648 175.328 0.058 0.000 1.000 269 H CA 0.019 56.087 56.048 0.033 0.000 1.149 269 H CB -0.160 29.599 29.762 -0.006 0.000 1.375 269 H HN 0.082 nan 8.280 nan 0.000 0.582 270 I N 2.480 122.798 120.570 -0.420 0.000 2.377 270 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 270 I C 0.008 175.913 176.117 -0.354 0.000 0.987 270 I CA -0.880 60.172 61.300 -0.414 0.000 1.185 270 I CB 1.488 39.230 38.000 -0.430 0.000 1.341 270 I HN -0.089 nan 8.210 nan 0.000 0.455 271 R N 5.975 126.182 120.500 -0.487 0.000 2.668 271 R HA 0.652 4.992 4.340 -0.000 0.000 0.279 271 R C -0.808 175.411 176.300 -0.135 0.000 0.976 271 R CA -0.914 54.941 56.100 -0.408 0.000 0.978 271 R CB 1.812 31.694 30.300 -0.696 0.000 1.133 271 R HN 0.522 nan 8.270 nan 0.000 0.484 272 I N 3.287 123.829 120.570 -0.046 0.000 2.354 272 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 272 I C 0.056 176.213 176.117 0.066 0.000 0.989 272 I CA -0.508 60.800 61.300 0.014 0.000 1.188 272 I CB 1.346 39.333 38.000 -0.021 0.000 1.342 272 I HN 0.186 nan 8.210 nan 0.000 0.457 273 I N 7.934 128.558 120.570 0.091 0.000 2.460 273 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 273 I C -2.410 173.728 176.117 0.035 0.000 1.057 273 I CA -2.327 59.012 61.300 0.064 0.000 1.179 273 I CB 0.593 38.626 38.000 0.055 0.000 1.329 273 I HN 0.151 nan 8.210 nan 0.000 0.478 274 P HA 0.117 nan 4.420 nan 0.000 0.268 274 P C -0.484 176.830 177.300 0.024 0.000 1.204 274 P CA -0.041 63.075 63.100 0.026 0.000 0.768 274 P CB 0.588 32.301 31.700 0.022 0.000 0.842 275 K N 3.018 123.419 120.400 0.002 0.000 2.234 275 K HA 0.377 4.697 4.320 -0.000 0.000 0.277 275 K C -0.336 176.238 176.600 -0.044 0.000 1.038 275 K CA -0.612 55.654 56.287 -0.035 0.000 0.888 275 K CB 0.491 32.937 32.500 -0.090 0.000 1.091 275 K HN 0.311 nan 8.250 nan 0.000 0.467 276 I N 3.417 123.977 120.570 -0.017 0.000 2.301 276 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 276 I C 0.693 176.752 176.117 -0.096 0.000 1.046 276 I CA 0.556 61.850 61.300 -0.010 0.000 1.282 276 I CB 0.722 38.763 38.000 0.068 0.000 1.409 276 I HN 0.701 nan 8.210 nan 0.000 0.484 277 E N 3.800 123.911 120.200 -0.149 0.000 2.606 277 E HA 0.126 4.476 4.350 -0.000 0.000 0.224 277 E C -0.354 176.191 176.600 -0.090 0.000 0.930 277 E CA -0.085 56.161 56.400 -0.258 0.000 1.125 277 E CB 0.528 29.771 29.700 -0.762 0.000 1.123 277 E HN 0.720 nan 8.360 nan 0.000 0.522 278 N N -1.537 117.173 118.700 0.017 0.000 2.831 278 N HA 0.138 4.878 4.740 -0.000 0.000 0.276 278 N C 0.539 176.078 175.510 0.048 0.000 1.416 278 N CA -0.723 52.380 53.050 0.089 0.000 0.799 278 N CB 0.851 39.459 38.487 0.201 0.000 1.554 278 N HN -0.264 nan 8.380 nan 0.000 0.541 279 V N 0.102 120.042 119.914 0.043 0.000 2.407 279 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 279 V C 2.087 178.200 176.094 0.032 0.000 1.055 279 V CA 1.721 64.035 62.300 0.024 0.000 1.049 279 V CB -0.692 31.140 31.823 0.015 0.000 0.662 279 V HN 0.642 nan 8.190 nan 0.000 0.455 280 E N 0.583 120.809 120.200 0.044 0.000 2.051 280 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 280 E C 2.365 178.999 176.600 0.057 0.000 0.991 280 E CA 1.568 57.994 56.400 0.044 0.000 0.799 280 E CB -0.673 29.052 29.700 0.042 0.000 0.748 280 E HN 0.610 nan 8.360 nan 0.000 0.449 281 G N 1.078 109.921 108.800 0.072 0.000 2.432 281 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 281 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 281 G C 1.646 176.617 174.900 0.119 0.000 1.135 281 G CA 0.623 45.777 45.100 0.090 0.000 0.767 281 G HN 0.198 nan 8.290 nan 0.000 0.550 282 L N 0.514 121.779 121.223 0.071 0.000 2.072 282 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 282 L C 2.930 179.844 176.870 0.073 0.000 1.079 282 L CA 1.101 55.967 54.840 0.043 0.000 0.752 282 L CB -0.388 41.653 42.059 -0.029 0.000 0.906 282 L HN 0.061 nan 8.230 nan 0.000 0.436 283 V N 0.398 120.343 119.914 0.052 0.000 2.324 283 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 283 V C 1.570 177.707 176.094 0.072 0.000 1.060 283 V CA 1.962 64.291 62.300 0.048 0.000 1.042 283 V CB -0.701 31.140 31.823 0.029 0.000 0.650 283 V HN 0.550 nan 8.190 nan 0.000 0.450 284 N N -0.956 117.794 118.700 0.083 0.000 2.276 284 N HA 0.077 4.817 4.740 -0.000 0.000 0.212 284 N C 1.150 176.712 175.510 0.087 0.000 1.127 284 N CA 0.011 53.101 53.050 0.067 0.000 0.834 284 N CB 0.130 38.640 38.487 0.039 0.000 1.014 284 N HN 0.508 nan 8.380 nan 0.000 0.491 285 F N 2.174 122.116 119.950 -0.012 0.000 2.126 285 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 285 F C 1.582 177.374 175.800 -0.013 0.000 1.096 285 F CA 1.581 59.573 58.000 -0.014 0.000 1.255 285 F CB 0.141 39.128 39.000 -0.021 0.000 0.997 285 F HN -0.062 nan 8.300 nan 0.000 0.479 286 D N 0.422 120.797 120.400 -0.042 0.000 2.104 286 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 286 D C 2.190 178.384 176.300 -0.176 0.000 0.994 286 D CA 1.847 55.767 54.000 -0.133 0.000 0.830 286 D CB -0.447 40.351 40.800 -0.003 0.000 0.959 286 D HN 0.498 nan 8.370 nan 0.000 0.452 287 E N -0.087 120.051 120.200 -0.105 0.000 2.106 287 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 287 E C 2.352 178.881 176.600 -0.119 0.000 0.984 287 E CA 0.385 56.732 56.400 -0.087 0.000 0.806 287 E CB 0.011 29.685 29.700 -0.043 0.000 0.750 287 E HN 0.319 nan 8.360 nan 0.000 0.458 288 I N 0.740 121.219 120.570 -0.153 0.000 2.202 288 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 288 I C 2.451 178.425 176.117 -0.238 0.000 1.091 288 I CA 0.540 61.746 61.300 -0.156 0.000 1.368 288 I CB -0.130 37.800 38.000 -0.116 0.000 1.058 288 I HN 0.142 nan 8.210 nan 0.000 0.410 289 L N 1.290 122.249 121.223 -0.440 0.000 2.083 289 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 289 L C 2.542 179.274 176.870 -0.229 0.000 1.083 289 L CA 2.023 56.604 54.840 -0.431 0.000 0.752 289 L CB -0.781 40.845 42.059 -0.722 0.000 0.899 289 L HN 0.173 nan 8.230 nan 0.000 0.433 290 A N -0.847 121.859 122.820 -0.190 0.000 1.908 290 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 290 A C 2.184 179.717 177.584 -0.086 0.000 1.181 290 A CA 1.824 53.792 52.037 -0.114 0.000 0.627 290 A CB -0.513 18.433 19.000 -0.089 0.000 0.818 290 A HN 0.550 nan 8.150 nan 0.000 0.445 291 E N -0.093 120.056 120.200 -0.086 0.000 2.170 291 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 291 E C 1.220 177.784 176.600 -0.060 0.000 0.981 291 E CA 0.674 57.038 56.400 -0.061 0.000 0.830 291 E CB -0.451 29.220 29.700 -0.047 0.000 0.775 291 E HN 0.571 nan 8.360 nan 0.000 0.470 292 A N 1.490 124.265 122.820 -0.076 0.000 2.346 292 A HA 0.057 4.377 4.320 -0.000 0.000 0.252 292 A C 0.648 178.203 177.584 -0.047 0.000 1.089 292 A CA -0.096 51.906 52.037 -0.058 0.000 0.797 292 A CB 0.325 19.284 19.000 -0.069 0.000 1.047 292 A HN -0.068 nan 8.150 nan 0.000 0.494 293 D N -0.357 120.028 120.400 -0.025 0.000 2.354 293 D HA 0.308 4.948 4.640 -0.000 0.000 0.209 293 D C 0.752 177.067 176.300 0.025 0.000 1.015 293 D CA 1.490 55.483 54.000 -0.011 0.000 0.867 293 D CB 0.623 41.407 40.800 -0.025 0.000 0.933 293 D HN 0.780 nan 8.370 nan 0.000 0.520 294 G N -0.008 108.805 108.800 0.022 0.000 2.342 294 G HA2 0.413 4.373 3.960 -0.000 0.000 0.297 294 G HA3 0.413 4.373 3.960 -0.000 0.000 0.297 294 G C -1.923 172.990 174.900 0.021 0.000 1.313 294 G CA -0.630 44.485 45.100 0.026 0.000 0.830 294 G HN -0.071 nan 8.290 nan 0.000 0.506 295 I N 0.440 121.032 120.570 0.036 0.000 2.686 295 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 295 I C -0.539 175.603 176.117 0.042 0.000 1.114 295 I CA -0.646 60.695 61.300 0.068 0.000 1.038 295 I CB 2.090 40.200 38.000 0.183 0.000 1.238 295 I HN 0.626 nan 8.210 nan 0.000 0.420 296 M N 6.354 125.973 119.600 0.031 0.000 2.167 296 M HA 0.546 5.026 4.480 -0.000 0.000 0.333 296 M C -1.342 174.957 176.300 -0.002 0.000 1.030 296 M CA -0.579 54.722 55.300 0.001 0.000 0.963 296 M CB 1.430 34.019 32.600 -0.019 0.000 1.589 296 M HN 0.383 nan 8.290 nan 0.000 0.431 297 I N 4.584 125.146 120.570 -0.014 0.000 2.304 297 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 297 I C 0.103 176.192 176.117 -0.047 0.000 1.018 297 I CA -0.370 60.908 61.300 -0.036 0.000 1.260 297 I CB 1.231 39.204 38.000 -0.046 0.000 1.390 297 I HN 0.752 nan 8.210 nan 0.000 0.475 298 A N 5.024 127.801 122.820 -0.071 0.000 2.312 298 A HA 0.866 5.186 4.320 -0.000 0.000 0.310 298 A C 1.079 178.619 177.584 -0.073 0.000 1.139 298 A CA -0.113 51.879 52.037 -0.075 0.000 0.886 298 A CB 0.816 19.748 19.000 -0.113 0.000 1.350 298 A HN 0.713 nan 8.150 nan 0.000 0.479 299 R N -0.447 120.018 120.500 -0.057 0.000 2.057 299 R HA 0.462 4.802 4.340 -0.000 0.000 0.224 299 R C 1.156 177.424 176.300 -0.053 0.000 1.136 299 R CA 1.871 57.946 56.100 -0.041 0.000 0.968 299 R CB -1.047 29.244 30.300 -0.015 0.000 0.863 299 R HN 2.307 nan 8.270 nan 0.000 0.433 307 P HA 0.395 nan 4.420 nan 0.000 0.271 307 P C -2.136 175.182 177.300 0.030 0.000 1.238 307 P CA -0.834 62.277 63.100 0.019 0.000 0.794 307 P CB 0.048 31.763 31.700 0.024 0.000 0.959 308 P HA -0.068 nan 4.420 nan 0.000 0.225 308 P C 1.198 178.578 177.300 0.133 0.000 1.156 308 P CA 0.872 64.013 63.100 0.069 0.000 0.787 308 P CB -0.176 31.555 31.700 0.052 0.000 0.802 309 E N 0.985 121.254 120.200 0.116 0.000 2.455 309 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 309 E C 1.120 177.858 176.600 0.231 0.000 1.045 309 E CA 1.143 57.648 56.400 0.176 0.000 0.872 309 E CB -0.328 29.433 29.700 0.101 0.000 0.792 309 E HN 0.235 nan 8.360 nan 0.000 0.542 310 K N -0.583 119.875 120.400 0.096 0.000 2.562 310 K HA 0.138 4.458 4.320 -0.000 0.000 0.218 310 K C 1.462 177.966 176.600 -0.160 0.000 1.374 310 K CA 0.221 56.454 56.287 -0.090 0.000 0.996 310 K CB 1.079 33.536 32.500 -0.071 0.000 1.127 310 K HN -0.088 nan 8.250 nan 0.000 0.603 311 V N 2.137 122.031 119.914 -0.032 0.000 2.626 311 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 311 V C 1.927 177.992 176.094 -0.048 0.000 1.067 311 V CA 1.734 64.008 62.300 -0.042 0.000 1.081 311 V CB -0.586 31.243 31.823 0.010 0.000 0.686 311 V HN 0.336 nan 8.190 nan 0.000 0.468 312 F N -0.276 119.649 119.950 -0.041 0.000 2.259 312 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 312 F C 1.853 177.622 175.800 -0.052 0.000 1.088 312 F CA 1.262 59.237 58.000 -0.043 0.000 1.358 312 F CB -0.879 38.100 39.000 -0.034 0.000 1.040 312 F HN 0.063 nan 8.300 nan 0.000 0.505 313 L N 0.853 121.444 121.223 -1.053 0.000 2.083 313 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 313 L C 2.976 179.627 176.870 -0.364 0.000 1.083 313 L CA 1.135 55.516 54.840 -0.765 0.000 0.752 313 L CB -1.139 40.489 42.059 -0.719 0.000 0.899 313 L HN 0.386 nan 8.230 nan 0.000 0.433 314 A N -0.534 122.112 122.820 -0.290 0.000 1.873 314 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 314 A C 2.276 179.723 177.584 -0.229 0.000 1.186 314 A CA 1.694 53.587 52.037 -0.240 0.000 0.616 314 A CB -0.560 18.323 19.000 -0.195 0.000 0.823 314 A HN 0.461 nan 8.150 nan 0.000 0.442 315 Q N -0.209 119.497 119.800 -0.157 0.000 2.061 315 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 315 Q C 2.032 177.968 176.000 -0.106 0.000 0.984 315 Q CA 2.047 57.780 55.803 -0.116 0.000 0.846 315 Q CB -0.139 28.572 28.738 -0.045 0.000 0.902 315 Q HN 0.672 nan 8.270 nan 0.000 0.421 316 K N 0.150 120.500 120.400 -0.084 0.000 2.032 316 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 316 K C 2.185 178.728 176.600 -0.095 0.000 1.048 316 K CA 1.761 58.012 56.287 -0.061 0.000 0.927 316 K CB -0.265 32.221 32.500 -0.024 0.000 0.712 316 K HN 0.319 nan 8.250 nan 0.000 0.441 317 M N 0.460 119.972 119.600 -0.147 0.000 2.080 317 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 317 M C 2.011 178.204 176.300 -0.179 0.000 1.068 317 M CA 1.799 57.009 55.300 -0.151 0.000 1.109 317 M CB -0.059 32.431 32.600 -0.183 0.000 1.342 317 M HN 0.197 nan 8.290 nan 0.000 0.405 318 M N -0.201 119.201 119.600 -0.331 0.000 2.175 318 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 318 M C 2.027 178.284 176.300 -0.071 0.000 1.063 318 M CA 1.359 56.374 55.300 -0.475 0.000 1.119 318 M CB -0.406 31.727 32.600 -0.779 0.000 1.377 318 M HN 0.340 nan 8.290 nan 0.000 0.415 319 I N 0.167 120.698 120.570 -0.065 0.000 2.202 319 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 319 I C 2.763 178.889 176.117 0.015 0.000 1.091 319 I CA 1.165 62.462 61.300 -0.004 0.000 1.368 319 I CB -0.603 37.387 38.000 -0.017 0.000 1.058 319 I HN 0.229 nan 8.210 nan 0.000 0.410 320 A N 0.950 123.768 122.820 -0.003 0.000 1.908 320 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 320 A C 2.316 179.917 177.584 0.028 0.000 1.181 320 A CA 1.829 53.867 52.037 0.002 0.000 0.627 320 A CB -0.512 18.482 19.000 -0.010 0.000 0.818 320 A HN 0.334 nan 8.150 nan 0.000 0.445 321 K N -0.927 119.518 120.400 0.075 0.000 2.097 321 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 321 K C 2.058 178.722 176.600 0.106 0.000 1.049 321 K CA 1.378 57.740 56.287 0.125 0.000 0.933 321 K CB -0.435 32.236 32.500 0.285 0.000 0.717 321 K HN 0.587 nan 8.250 nan 0.000 0.442 322 C N 0.940 120.320 119.300 0.133 0.000 2.440 322 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 322 C C 2.236 177.241 174.990 0.024 0.000 1.295 322 C CA 0.622 59.689 59.018 0.081 0.000 1.738 322 C CB -1.218 26.584 27.740 0.103 0.000 1.987 322 C HN 0.536 nan 8.230 nan 0.000 0.492 323 N N 0.714 119.421 118.700 0.012 0.000 2.069 323 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 323 N C 1.608 177.081 175.510 -0.061 0.000 1.031 323 N CA 1.327 54.360 53.050 -0.027 0.000 0.852 323 N CB -0.156 38.313 38.487 -0.031 0.000 1.018 323 N HN 0.284 nan 8.380 nan 0.000 0.423 324 V N 0.498 120.387 119.914 -0.043 0.000 2.469 324 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 324 V C 1.817 177.877 176.094 -0.057 0.000 1.064 324 V CA 1.267 63.533 62.300 -0.056 0.000 1.066 324 V CB -0.053 31.757 31.823 -0.021 0.000 0.667 324 V HN 0.210 nan 8.190 nan 0.000 0.461 325 V N -0.381 119.511 119.914 -0.035 0.000 3.621 325 V HA 0.413 4.533 4.120 -0.000 0.000 0.285 325 V C 1.504 177.581 176.094 -0.027 0.000 1.346 325 V CA 1.019 63.302 62.300 -0.028 0.000 1.104 325 V CB 0.122 31.931 31.823 -0.024 0.000 0.913 325 V HN 0.728 nan 8.190 nan 0.000 0.432 326 G N 1.256 110.034 108.800 -0.037 0.000 2.160 326 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 326 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 326 G C 0.114 175.013 174.900 -0.002 0.000 1.008 326 G CA 0.549 45.633 45.100 -0.027 0.000 0.724 326 G HN 0.529 nan 8.290 nan 0.000 0.514 327 K N 1.254 121.654 120.400 -0.000 0.000 2.159 327 K HA 0.460 4.780 4.320 -0.000 0.000 0.266 327 K C -2.191 174.421 176.600 0.021 0.000 0.975 327 K CA -1.985 54.308 56.287 0.010 0.000 0.865 327 K CB 2.016 34.514 32.500 -0.004 0.000 1.087 327 K HN 0.059 nan 8.250 nan 0.000 0.446 328 P HA -0.013 nan 4.420 nan 0.000 0.268 328 P C -0.795 176.514 177.300 0.015 0.000 1.205 328 P CA -0.224 62.889 63.100 0.022 0.000 0.771 328 P CB 1.010 32.722 31.700 0.021 0.000 0.858 329 V N 5.106 125.029 119.914 0.014 0.000 2.604 329 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 329 V C -0.380 175.713 176.094 -0.002 0.000 1.043 329 V CA -1.088 61.224 62.300 0.019 0.000 0.888 329 V CB 1.407 33.256 31.823 0.042 0.000 0.995 329 V HN 0.320 nan 8.190 nan 0.000 0.429 330 I N 5.324 125.887 120.570 -0.013 0.000 2.362 330 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 330 I C 0.058 176.167 176.117 -0.013 0.000 0.994 330 I CA -0.306 60.980 61.300 -0.023 0.000 1.158 330 I CB 1.977 39.947 38.000 -0.050 0.000 1.315 330 I HN 0.477 nan 8.210 nan 0.000 0.451 331 T N 5.835 120.384 114.554 -0.008 0.000 2.727 331 T HA 0.426 4.775 4.350 -0.000 0.000 0.298 331 T C 0.433 175.128 174.700 -0.008 0.000 0.942 331 T CA -0.343 61.752 62.100 -0.009 0.000 0.997 331 T CB 0.866 69.730 68.868 -0.006 0.000 0.917 331 T HN 0.713 nan 8.240 nan 0.000 0.487 332 A N 3.155 125.967 122.820 -0.012 0.000 3.113 332 A HA 0.426 4.746 4.320 -0.000 0.000 0.307 332 A C 1.026 178.605 177.584 -0.008 0.000 1.025 332 A CA -0.758 51.274 52.037 -0.007 0.000 1.012 332 A CB -0.157 18.837 19.000 -0.012 0.000 1.085 332 A HN 0.705 nan 8.150 nan 0.000 0.519 333 T N -0.596 113.954 114.554 -0.006 0.000 3.315 333 T HA 0.375 4.725 4.350 -0.000 0.000 0.275 333 T C 0.216 174.918 174.700 0.004 0.000 1.598 333 T CA -0.054 62.043 62.100 -0.006 0.000 1.368 333 T CB -0.851 68.012 68.868 -0.008 0.000 1.079 333 T HN 1.103 nan 8.240 nan 0.000 0.703 334 Q N 1.069 120.876 119.800 0.011 0.000 2.443 334 Q HA -0.232 4.108 4.340 -0.000 0.000 0.362 334 Q C 0.255 176.263 176.000 0.013 0.000 1.423 334 Q CA 0.270 56.084 55.803 0.019 0.000 1.037 334 Q CB -1.608 27.143 28.738 0.021 0.000 1.208 334 Q HN 0.471 nan 8.270 nan 0.000 0.334 335 M N 0.629 120.235 119.600 0.011 0.000 2.115 335 M HA 0.076 4.556 4.480 -0.000 0.000 0.261 335 M C 1.231 177.530 176.300 -0.002 0.000 1.079 335 M CA 1.430 56.731 55.300 0.003 0.000 1.143 335 M CB -0.134 32.467 32.600 0.000 0.000 1.332 335 M HN 0.625 nan 8.290 nan 0.000 0.421 336 L N -0.022 121.201 121.223 -0.000 0.000 2.960 336 L HA 0.221 4.561 4.340 -0.000 0.000 0.274 336 L C 1.154 178.027 176.870 0.004 0.000 1.327 336 L CA -0.272 54.564 54.840 -0.006 0.000 0.860 336 L CB 0.425 42.474 42.059 -0.018 0.000 1.239 336 L HN 0.231 nan 8.230 nan 0.000 0.551 337 E N 0.616 120.823 120.200 0.011 0.000 2.160 337 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 337 E C 2.098 178.711 176.600 0.021 0.000 0.991 337 E CA 1.673 58.086 56.400 0.021 0.000 0.810 337 E CB 0.186 29.904 29.700 0.029 0.000 0.742 337 E HN 0.664 nan 8.360 nan 0.000 0.466 338 S N 0.648 116.357 115.700 0.015 0.000 2.442 338 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 338 S C 1.890 176.508 174.600 0.030 0.000 1.007 338 S CA 0.834 59.045 58.200 0.018 0.000 0.965 338 S CB -0.235 62.967 63.200 0.004 0.000 0.773 338 S HN 0.196 nan 8.310 nan 0.000 0.504 339 M N 0.586 120.202 119.600 0.027 0.000 2.659 339 M HA 0.214 4.694 4.480 -0.000 0.000 0.243 339 M C 1.482 177.852 176.300 0.118 0.000 1.111 339 M CA 0.458 55.795 55.300 0.060 0.000 1.070 339 M CB -0.594 32.018 32.600 0.021 0.000 1.525 339 M HN 0.347 nan 8.290 nan 0.000 0.517 340 I N 0.525 121.122 120.570 0.046 0.000 2.286 340 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 340 I C 2.003 178.118 176.117 -0.002 0.000 1.115 340 I CA 1.591 62.875 61.300 -0.027 0.000 1.392 340 I CB -0.198 37.742 38.000 -0.100 0.000 1.065 340 I HN 0.302 nan 8.210 nan 0.000 0.418 341 K N -0.330 120.120 120.400 0.082 0.000 2.399 341 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 341 K C 0.034 176.835 176.600 0.334 0.000 1.117 341 K CA 0.076 56.443 56.287 0.133 0.000 0.965 341 K CB 0.361 32.908 32.500 0.080 0.000 0.983 341 K HN 0.288 nan 8.250 nan 0.000 0.531 342 N N 1.850 120.695 118.700 0.241 0.000 2.362 342 N HA 0.141 4.881 4.740 -0.000 0.000 0.298 342 N C -2.399 172.954 175.510 -0.261 0.000 1.048 342 N CA -1.823 51.264 53.050 0.062 0.000 0.858 342 N CB 1.769 40.247 38.487 -0.016 0.000 1.218 342 N HN -0.163 nan 8.380 nan 0.000 0.488 343 P HA -0.010 nan 4.420 nan 0.000 0.242 343 P C -0.463 176.552 177.300 -0.476 0.000 1.197 343 P CA 0.803 63.232 63.100 -1.119 0.000 0.765 343 P CB 0.468 31.471 31.700 -1.162 0.000 0.936 344 R N 0.020 120.345 120.500 -0.292 0.000 2.668 344 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 344 R C -2.793 173.434 176.300 -0.121 0.000 1.019 344 R CA -2.011 53.977 56.100 -0.186 0.000 0.894 344 R CB 2.599 32.803 30.300 -0.160 0.000 1.228 344 R HN -0.096 nan 8.270 nan 0.000 0.460 345 P HA 0.116 nan 4.420 nan 0.000 0.278 345 P C -0.513 176.752 177.300 -0.058 0.000 1.266 345 P CA -0.334 62.725 63.100 -0.069 0.000 0.807 345 P CB 0.738 32.397 31.700 -0.069 0.000 1.094 346 T N -2.822 111.707 114.554 -0.042 0.000 2.874 346 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 346 T C 1.397 176.075 174.700 -0.037 0.000 0.994 346 T CA -0.674 61.404 62.100 -0.036 0.000 1.015 346 T CB 0.918 69.770 68.868 -0.026 0.000 1.028 346 T HN 0.340 nan 8.240 nan 0.000 0.523 347 R N 0.570 121.050 120.500 -0.034 0.000 2.112 347 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 347 R C 2.485 178.767 176.300 -0.030 0.000 1.137 347 R CA 1.960 58.040 56.100 -0.032 0.000 0.944 347 R CB -1.200 29.083 30.300 -0.028 0.000 0.857 347 R HN 0.874 nan 8.270 nan 0.000 0.435 348 A N 0.812 123.616 122.820 -0.027 0.000 1.902 348 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 348 A C 1.980 179.550 177.584 -0.024 0.000 1.181 348 A CA 1.651 53.673 52.037 -0.025 0.000 0.623 348 A CB -0.412 18.575 19.000 -0.021 0.000 0.818 348 A HN 0.514 nan 8.150 nan 0.000 0.443 349 E N -0.315 119.871 120.200 -0.023 0.000 2.051 349 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 349 E C 2.354 178.938 176.600 -0.028 0.000 0.991 349 E CA 0.993 57.379 56.400 -0.023 0.000 0.799 349 E CB -0.296 29.390 29.700 -0.023 0.000 0.748 349 E HN 0.618 nan 8.360 nan 0.000 0.449 350 A N 1.441 124.241 122.820 -0.034 0.000 1.877 350 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 350 A C 2.400 179.967 177.584 -0.030 0.000 1.186 350 A CA 1.793 53.808 52.037 -0.038 0.000 0.620 350 A CB -0.748 18.225 19.000 -0.044 0.000 0.822 350 A HN 0.305 nan 8.150 nan 0.000 0.443 351 A N -0.315 122.489 122.820 -0.028 0.000 1.933 351 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 351 A C 1.840 179.410 177.584 -0.023 0.000 1.175 351 A CA 2.195 54.217 52.037 -0.026 0.000 0.628 351 A CB -0.668 18.314 19.000 -0.029 0.000 0.814 351 A HN 0.529 nan 8.150 nan 0.000 0.444 352 D N -0.464 119.923 120.400 -0.021 0.000 2.097 352 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 352 D C 1.900 178.193 176.300 -0.011 0.000 0.989 352 D CA 1.547 55.538 54.000 -0.015 0.000 0.827 352 D CB -0.129 40.664 40.800 -0.012 0.000 0.966 352 D HN 0.148 nan 8.370 nan 0.000 0.456 353 V N 0.940 120.845 119.914 -0.014 0.000 2.255 353 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 353 V C 2.611 178.700 176.094 -0.008 0.000 1.051 353 V CA 1.956 64.249 62.300 -0.011 0.000 1.018 353 V CB -1.110 30.703 31.823 -0.018 0.000 0.641 353 V HN 0.318 nan 8.190 nan 0.000 0.445 354 A N 0.482 123.294 122.820 -0.012 0.000 1.917 354 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 354 A C 2.059 179.636 177.584 -0.012 0.000 1.182 354 A CA 2.302 54.333 52.037 -0.010 0.000 0.633 354 A CB -0.749 18.243 19.000 -0.014 0.000 0.819 354 A HN 0.632 nan 8.150 nan 0.000 0.448 355 N N 0.135 118.827 118.700 -0.013 0.000 2.244 355 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 355 N C 1.912 177.420 175.510 -0.003 0.000 1.016 355 N CA 1.280 54.324 53.050 -0.010 0.000 0.866 355 N CB -0.492 37.988 38.487 -0.012 0.000 0.980 355 N HN 0.501 nan 8.380 nan 0.000 0.430 356 A N 1.072 123.892 122.820 -0.001 0.000 1.865 356 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 356 A C 2.542 180.127 177.584 0.002 0.000 1.191 356 A CA 1.474 53.511 52.037 0.001 0.000 0.623 356 A CB -0.883 18.118 19.000 0.002 0.000 0.826 356 A HN 0.092 nan 8.150 nan 0.000 0.444 357 V N 0.096 120.012 119.914 0.004 0.000 2.295 357 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 357 V C 2.592 178.681 176.094 -0.008 0.000 1.049 357 V CA 2.043 64.348 62.300 0.008 0.000 1.024 357 V CB -0.813 31.020 31.823 0.016 0.000 0.648 357 V HN 0.567 nan 8.190 nan 0.000 0.447 358 L N -0.242 120.970 121.223 -0.018 0.000 2.083 358 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 358 L C 2.306 179.159 176.870 -0.027 0.000 1.083 358 L CA 1.508 56.328 54.840 -0.033 0.000 0.752 358 L CB -0.787 41.252 42.059 -0.034 0.000 0.899 358 L HN 0.322 nan 8.230 nan 0.000 0.433 359 D N 0.120 120.512 120.400 -0.013 0.000 2.265 359 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 359 D C 1.596 177.888 176.300 -0.014 0.000 0.977 359 D CA 1.435 55.429 54.000 -0.009 0.000 0.871 359 D CB 0.015 40.814 40.800 -0.002 0.000 0.925 359 D HN 0.475 nan 8.370 nan 0.000 0.485 360 G N -0.384 108.408 108.800 -0.012 0.000 2.148 360 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.157 360 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.157 360 G C 0.438 175.340 174.900 0.003 0.000 1.012 360 G CA 0.152 45.246 45.100 -0.009 0.000 0.677 360 G HN 0.352 nan 8.290 nan 0.000 0.506 361 T N 0.370 114.929 114.554 0.008 0.000 2.940 361 T HA 0.291 4.641 4.350 -0.000 0.000 0.309 361 T C 1.471 176.185 174.700 0.025 0.000 1.056 361 T CA 0.851 62.959 62.100 0.014 0.000 1.137 361 T CB 0.345 69.219 68.868 0.011 0.000 0.976 361 T HN 0.223 nan 8.240 nan 0.000 0.547 362 D N 2.105 122.519 120.400 0.023 0.000 2.137 362 D HA 0.037 4.676 4.640 -0.000 0.000 0.202 362 D C 0.458 176.780 176.300 0.036 0.000 0.970 362 D CA 0.877 54.896 54.000 0.030 0.000 0.837 362 D CB 0.295 41.108 40.800 0.021 0.000 0.981 362 D HN 0.467 nan 8.370 nan 0.000 0.475 363 C N 0.915 120.227 119.300 0.020 0.000 2.634 363 C HA 0.553 5.013 4.460 -0.000 0.000 0.313 363 C C 0.119 175.121 174.990 0.020 0.000 1.198 363 C CA -1.112 57.919 59.018 0.022 0.000 1.605 363 C CB 1.730 29.463 27.740 -0.011 0.000 2.196 363 C HN 0.090 nan 8.230 nan 0.000 0.486 364 V N 1.034 120.967 119.914 0.031 0.000 2.732 364 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 364 V C -0.526 175.579 176.094 0.018 0.000 1.053 364 V CA -0.646 61.666 62.300 0.020 0.000 0.957 364 V CB 1.689 33.523 31.823 0.019 0.000 1.018 364 V HN 0.989 nan 8.190 nan 0.000 0.452 365 M N 4.081 123.688 119.600 0.012 0.000 2.326 365 M HA 0.638 5.118 4.480 -0.000 0.000 0.306 365 M C -1.810 174.504 176.300 0.022 0.000 1.054 365 M CA -0.642 54.668 55.300 0.017 0.000 0.922 365 M CB 1.878 34.485 32.600 0.011 0.000 1.632 365 M HN 0.755 nan 8.290 nan 0.000 0.436 366 L N 3.460 124.702 121.223 0.031 0.000 2.295 366 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 366 L C 0.113 177.014 176.870 0.051 0.000 1.035 366 L CA -0.293 54.568 54.840 0.034 0.000 0.806 366 L CB 1.792 43.870 42.059 0.032 0.000 1.214 366 L HN 0.854 nan 8.230 nan 0.000 0.426 367 S N 1.291 117.025 115.700 0.055 0.000 3.096 367 S HA 0.165 4.635 4.470 -0.000 0.000 0.169 367 S C 1.640 176.290 174.600 0.084 0.000 0.736 367 S CA 0.294 58.542 58.200 0.081 0.000 0.976 367 S CB -0.404 62.847 63.200 0.086 0.000 0.705 367 S HN 0.834 nan 8.310 nan 0.000 0.666 368 G N 1.305 110.160 108.800 0.091 0.000 2.450 368 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 368 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 368 G C 1.031 175.933 174.900 0.003 0.000 1.130 368 G CA 1.215 46.357 45.100 0.071 0.000 0.760 368 G HN 0.557 nan 8.290 nan 0.000 0.557 369 E N 0.149 120.356 120.200 0.012 0.000 2.130 369 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 369 E C 2.753 179.350 176.600 -0.006 0.000 0.998 369 E CA 1.895 58.295 56.400 0.001 0.000 0.806 369 E CB -0.304 29.406 29.700 0.016 0.000 0.738 369 E HN 0.635 nan 8.360 nan 0.000 0.459 370 T N -2.707 111.851 114.554 0.008 0.000 3.034 370 T HA 0.338 4.688 4.350 -0.000 0.000 0.248 370 T C 2.022 176.715 174.700 -0.012 0.000 1.040 370 T CA 0.306 62.409 62.100 0.005 0.000 1.107 370 T CB -0.021 68.867 68.868 0.033 0.000 0.932 370 T HN 0.147 nan 8.240 nan 0.000 0.474 371 A N 3.005 125.831 122.820 0.010 0.000 1.872 371 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 371 A C 1.668 179.210 177.584 -0.070 0.000 1.187 371 A CA 1.401 53.445 52.037 0.012 0.000 0.614 371 A CB -0.579 18.471 19.000 0.082 0.000 0.826 371 A HN 0.683 nan 8.150 nan 0.000 0.442 372 N N -1.217 117.419 118.700 -0.108 0.000 2.299 372 N HA 0.370 5.110 4.740 -0.000 0.000 0.246 372 N C 0.221 175.549 175.510 -0.304 0.000 1.254 372 N CA 0.287 53.212 53.050 -0.209 0.000 0.879 372 N CB 1.099 39.455 38.487 -0.218 0.000 1.214 372 N HN 0.393 nan 8.380 nan 0.000 0.510 373 G N 0.047 108.718 108.800 -0.216 0.000 2.437 373 G HA2 0.188 4.148 3.960 -0.000 0.000 0.319 373 G HA3 0.188 4.148 3.960 -0.000 0.000 0.319 373 G C 0.283 175.026 174.900 -0.262 0.000 1.158 373 G CA -0.417 44.555 45.100 -0.212 0.000 0.899 373 G HN 0.133 nan 8.290 nan 0.000 0.502 374 E N -0.444 119.537 120.200 -0.366 0.000 2.371 374 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 374 E C -0.442 175.585 176.600 -0.955 0.000 1.012 374 E CA 0.717 56.688 56.400 -0.716 0.000 0.860 374 E CB 0.093 29.205 29.700 -0.980 0.000 0.811 374 E HN 0.412 nan 8.360 nan 0.000 0.502 375 F N -0.520 119.386 119.950 -0.073 0.000 2.646 375 F HA 0.274 4.801 4.527 -0.000 0.000 0.336 375 F C -2.163 173.603 175.800 -0.056 0.000 1.437 375 F CA -2.076 55.888 58.000 -0.059 0.000 1.142 375 F CB 1.284 40.251 39.000 -0.054 0.000 1.530 375 F HN -0.100 nan 8.300 nan 0.000 0.591 376 P HA -0.098 nan 4.420 nan 0.000 0.216 376 P C 1.807 179.134 177.300 0.045 0.000 1.153 376 P CA 0.989 64.103 63.100 0.023 0.000 0.844 376 P CB 0.482 32.168 31.700 -0.023 0.000 0.787 377 V N -0.277 119.668 119.914 0.053 0.000 2.379 377 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 377 V C 2.664 178.788 176.094 0.050 0.000 1.044 377 V CA 1.550 63.884 62.300 0.057 0.000 1.036 377 V CB -1.246 30.613 31.823 0.059 0.000 0.664 377 V HN 0.001 nan 8.190 nan 0.000 0.453 378 I N -0.021 120.585 120.570 0.060 0.000 2.286 378 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 378 I C 2.608 178.701 176.117 -0.039 0.000 1.115 378 I CA 1.909 63.211 61.300 0.003 0.000 1.392 378 I CB -1.637 36.360 38.000 -0.004 0.000 1.065 378 I HN 0.558 nan 8.210 nan 0.000 0.418 379 T N 0.396 114.953 114.554 0.006 0.000 2.708 379 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 379 T C 2.098 176.773 174.700 -0.042 0.000 1.037 379 T CA 1.684 63.773 62.100 -0.018 0.000 1.146 379 T CB -0.456 68.423 68.868 0.018 0.000 0.865 379 T HN 0.354 nan 8.240 nan 0.000 0.435 380 V N 1.558 121.465 119.914 -0.012 0.000 2.332 380 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 380 V C 2.546 178.608 176.094 -0.055 0.000 1.055 380 V CA 1.723 64.020 62.300 -0.006 0.000 1.038 380 V CB -0.645 31.204 31.823 0.044 0.000 0.651 380 V HN 0.536 nan 8.190 nan 0.000 0.450 381 E N 0.173 120.327 120.200 -0.077 0.000 2.058 381 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 381 E C 2.381 178.703 176.600 -0.464 0.000 0.997 381 E CA 2.050 58.301 56.400 -0.248 0.000 0.801 381 E CB -0.281 29.290 29.700 -0.215 0.000 0.746 381 E HN 0.799 nan 8.360 nan 0.000 0.450 382 T N -0.975 113.391 114.554 -0.313 0.000 2.985 382 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 382 T C 1.824 176.381 174.700 -0.238 0.000 1.076 382 T CA 0.877 62.792 62.100 -0.309 0.000 1.135 382 T CB -0.016 68.721 68.868 -0.219 0.000 0.890 382 T HN -0.038 nan 8.240 nan 0.000 0.480 383 M N 1.959 121.452 119.600 -0.179 0.000 2.132 383 M HA 0.288 4.768 4.480 -0.000 0.000 0.263 383 M C 2.494 178.676 176.300 -0.196 0.000 1.065 383 M CA 1.612 56.829 55.300 -0.138 0.000 1.122 383 M CB -0.918 31.632 32.600 -0.084 0.000 1.365 383 M HN 0.381 nan 8.290 nan 0.000 0.411 384 A N -0.411 122.244 122.820 -0.275 0.000 1.933 384 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 384 A C 2.324 179.787 177.584 -0.201 0.000 1.175 384 A CA 1.954 53.736 52.037 -0.425 0.000 0.628 384 A CB -0.699 18.191 19.000 -0.183 0.000 0.814 384 A HN 0.557 nan 8.150 nan 0.000 0.444 385 R N -0.583 119.732 120.500 -0.309 0.000 2.066 385 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 385 R C 2.005 178.272 176.300 -0.055 0.000 1.131 385 R CA 1.509 57.442 56.100 -0.278 0.000 0.955 385 R CB -0.357 29.594 30.300 -0.582 0.000 0.851 385 R HN 0.601 nan 8.270 nan 0.000 0.432 386 I N -0.138 120.379 120.570 -0.088 0.000 2.142 386 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 386 I C 2.475 178.610 176.117 0.029 0.000 1.078 386 I CA 1.087 62.370 61.300 -0.029 0.000 1.343 386 I CB -0.453 37.517 38.000 -0.051 0.000 1.046 386 I HN 0.294 nan 8.210 nan 0.000 0.405 387 C N 0.082 119.397 119.300 0.026 0.000 2.385 387 C HA -0.282 4.178 4.460 -0.000 0.000 0.275 387 C C 2.843 177.926 174.990 0.155 0.000 1.207 387 C CA 1.222 60.289 59.018 0.082 0.000 1.760 387 C CB -1.154 26.638 27.740 0.087 0.000 2.051 387 C HN 0.531 nan 8.230 nan 0.000 0.467 388 Y N 1.860 122.226 120.300 0.110 0.000 2.165 388 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 388 Y C 2.493 178.464 175.900 0.117 0.000 1.155 388 Y CA 1.940 60.140 58.100 0.167 0.000 1.164 388 Y CB -0.264 38.334 38.460 0.231 0.000 0.978 388 Y HN 0.351 nan 8.280 nan 0.000 0.513 389 E N 0.094 120.400 120.200 0.177 0.000 2.106 389 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 389 E C 2.393 178.988 176.600 -0.009 0.000 0.984 389 E CA 1.041 57.488 56.400 0.078 0.000 0.806 389 E CB -0.636 29.120 29.700 0.093 0.000 0.750 389 E HN 0.581 nan 8.360 nan 0.000 0.458 390 A N 1.496 124.317 122.820 0.002 0.000 1.898 390 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 390 A C 2.022 179.579 177.584 -0.045 0.000 1.181 390 A CA 1.374 53.401 52.037 -0.018 0.000 0.620 390 A CB -0.413 18.585 19.000 -0.003 0.000 0.819 390 A HN 0.188 nan 8.150 nan 0.000 0.442 391 E N -0.900 119.275 120.200 -0.041 0.000 2.153 391 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 391 E C 1.941 178.506 176.600 -0.059 0.000 0.988 391 E CA 1.301 57.680 56.400 -0.035 0.000 0.811 391 E CB -0.349 29.369 29.700 0.030 0.000 0.746 391 E HN 0.525 nan 8.360 nan 0.000 0.466 392 T N 0.514 114.985 114.554 -0.140 0.000 2.685 392 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 392 T C 1.834 176.505 174.700 -0.048 0.000 1.034 392 T CA 1.547 63.579 62.100 -0.113 0.000 1.149 392 T CB -0.306 68.486 68.868 -0.127 0.000 0.860 392 T HN 0.488 nan 8.240 nan 0.000 0.449 393 C N 0.379 119.637 119.300 -0.070 0.000 2.589 393 C HA 0.862 5.322 4.460 -0.000 0.000 0.307 393 C C 0.829 175.737 174.990 -0.137 0.000 1.328 393 C CA -1.580 57.393 59.018 -0.075 0.000 1.742 393 C CB -1.743 25.967 27.740 -0.051 0.000 2.037 393 C HN 0.423 nan 8.230 nan 0.000 0.592 397 P HA -0.008 nan 4.420 nan 0.000 0.230 397 P C 1.214 178.550 177.300 0.059 0.000 1.158 397 P CA 1.627 64.782 63.100 0.093 0.000 0.769 397 P CB 0.053 31.794 31.700 0.068 0.000 0.807 398 A N -0.343 122.493 122.820 0.026 0.000 1.898 398 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 398 A C 2.067 179.657 177.584 0.009 0.000 1.183 398 A CA 1.003 53.043 52.037 0.004 0.000 0.622 398 A CB -1.313 17.671 19.000 -0.028 0.000 0.824 398 A HN 0.129 nan 8.150 nan 0.000 0.444 399 L N -1.219 120.003 121.223 -0.001 0.000 2.201 399 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 399 L C 2.997 179.910 176.870 0.071 0.000 1.105 399 L CA 1.636 56.483 54.840 0.011 0.000 0.775 399 L CB -0.911 41.138 42.059 -0.016 0.000 0.913 399 L HN 0.630 nan 8.230 nan 0.000 0.440 400 Y N 0.235 120.606 120.300 0.118 0.000 2.184 400 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 400 Y C 2.857 178.845 175.900 0.148 0.000 1.129 400 Y CA 1.942 60.153 58.100 0.185 0.000 1.144 400 Y CB -1.064 37.493 38.460 0.162 0.000 0.995 400 Y HN 0.287 nan 8.280 nan 0.000 0.513 401 R N 0.597 121.151 120.500 0.090 0.000 2.236 401 R HA 0.399 4.739 4.340 -0.000 0.000 0.208 401 R C 2.334 178.666 176.300 0.054 0.000 1.036 401 R CA 1.398 57.538 56.100 0.066 0.000 1.001 401 R CB -1.373 28.954 30.300 0.045 0.000 0.896 401 R HN 1.121 nan 8.270 nan 0.000 0.464 402 A N -0.690 122.158 122.820 0.046 0.000 2.147 402 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 402 A C 2.100 179.698 177.584 0.023 0.000 1.160 402 A CA 1.233 53.285 52.037 0.026 0.000 0.781 402 A CB -0.015 18.989 19.000 0.008 0.000 0.842 402 A HN 0.429 nan 8.150 nan 0.000 0.475 403 M N -0.268 119.356 119.600 0.039 0.000 2.349 403 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 403 M C 0.868 177.200 176.300 0.053 0.000 1.076 403 M CA 0.335 55.638 55.300 0.006 0.000 1.126 403 M CB -0.839 31.722 32.600 -0.064 0.000 1.392 403 M HN 0.426 nan 8.290 nan 0.000 0.440 412 S N 1.196 116.912 115.700 0.025 0.000 2.600 412 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 412 S C 1.158 175.765 174.600 0.012 0.000 1.325 412 S CA 0.646 58.856 58.200 0.017 0.000 1.002 412 S CB 0.840 64.050 63.200 0.016 0.000 0.921 412 S HN 1.586 nan 8.310 nan 0.000 0.554 413 T N 1.605 116.162 114.554 0.005 0.000 2.684 413 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 413 T C 1.954 176.652 174.700 -0.003 0.000 1.036 413 T CA 2.106 64.206 62.100 -0.000 0.000 1.148 413 T CB -0.565 68.302 68.868 -0.002 0.000 0.863 413 T HN 0.698 nan 8.240 nan 0.000 0.436 414 Q N 0.333 120.132 119.800 -0.002 0.000 2.096 414 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 414 Q C 2.385 178.389 176.000 0.008 0.000 0.982 414 Q CA 1.369 57.169 55.803 -0.005 0.000 0.850 414 Q CB -0.105 28.629 28.738 -0.007 0.000 0.901 414 Q HN 0.580 nan 8.270 nan 0.000 0.422 415 E N -0.147 120.069 120.200 0.026 0.000 2.158 415 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 415 E C 1.916 178.513 176.600 -0.005 0.000 0.982 415 E CA 0.567 57.000 56.400 0.054 0.000 0.823 415 E CB 0.030 29.791 29.700 0.102 0.000 0.766 415 E HN 0.343 nan 8.360 nan 0.000 0.468 416 A N 0.477 123.289 122.820 -0.012 0.000 1.940 416 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 416 A C 2.308 179.854 177.584 -0.064 0.000 1.176 416 A CA 1.363 53.377 52.037 -0.039 0.000 0.631 416 A CB -0.487 18.502 19.000 -0.019 0.000 0.814 416 A HN 0.188 nan 8.150 nan 0.000 0.446 417 V N -0.603 119.284 119.914 -0.044 0.000 2.488 417 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 417 V C 2.996 179.053 176.094 -0.061 0.000 1.046 417 V CA 1.480 63.754 62.300 -0.043 0.000 1.053 417 V CB -1.066 30.744 31.823 -0.022 0.000 0.679 417 V HN 0.606 nan 8.190 nan 0.000 0.458 418 A N 0.523 123.309 122.820 -0.057 0.000 1.883 418 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 418 A C 2.399 179.866 177.584 -0.194 0.000 1.186 418 A CA 2.295 54.295 52.037 -0.061 0.000 0.624 418 A CB -0.622 18.390 19.000 0.020 0.000 0.822 418 A HN 0.476 nan 8.150 nan 0.000 0.444 419 R N -0.377 119.901 120.500 -0.370 0.000 2.083 419 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 419 R C 2.278 178.403 176.300 -0.291 0.000 1.137 419 R CA 1.620 57.360 56.100 -0.600 0.000 0.951 419 R CB -0.459 29.477 30.300 -0.606 0.000 0.851 419 R HN 0.440 nan 8.270 nan 0.000 0.434 420 A N 0.610 123.326 122.820 -0.173 0.000 1.933 420 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 420 A C 2.341 179.879 177.584 -0.077 0.000 1.175 420 A CA 1.677 53.654 52.037 -0.101 0.000 0.628 420 A CB -0.695 18.266 19.000 -0.066 0.000 0.814 420 A HN 0.568 nan 8.150 nan 0.000 0.444 421 A N -0.736 122.040 122.820 -0.074 0.000 1.930 421 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 421 A C 2.197 179.757 177.584 -0.040 0.000 1.175 421 A CA 1.658 53.669 52.037 -0.043 0.000 0.627 421 A CB -0.814 18.170 19.000 -0.027 0.000 0.815 421 A HN 0.369 nan 8.150 nan 0.000 0.443 422 V N 0.139 120.017 119.914 -0.061 0.000 2.515 422 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 422 V C 2.382 178.460 176.094 -0.027 0.000 1.058 422 V CA 2.194 64.474 62.300 -0.033 0.000 1.064 422 V CB -0.653 31.154 31.823 -0.026 0.000 0.675 422 V HN 0.631 nan 8.190 nan 0.000 0.461 423 E N -0.445 119.726 120.200 -0.049 0.000 2.076 423 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 423 E C 2.285 178.873 176.600 -0.020 0.000 0.979 423 E CA 1.607 57.989 56.400 -0.030 0.000 0.807 423 E CB -0.199 29.475 29.700 -0.043 0.000 0.761 423 E HN 0.566 nan 8.360 nan 0.000 0.454 424 T N 1.240 115.779 114.554 -0.025 0.000 2.737 424 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 424 T C 2.074 176.766 174.700 -0.013 0.000 1.038 424 T CA 1.160 63.250 62.100 -0.017 0.000 1.144 424 T CB -0.294 68.563 68.868 -0.018 0.000 0.866 424 T HN 0.224 nan 8.240 nan 0.000 0.434 425 A N 1.661 124.473 122.820 -0.014 0.000 1.884 425 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 425 A C 2.226 179.802 177.584 -0.013 0.000 1.197 425 A CA 2.347 54.376 52.037 -0.013 0.000 0.637 425 A CB -0.864 18.127 19.000 -0.014 0.000 0.827 425 A HN 0.655 nan 8.150 nan 0.000 0.450 426 E N -1.051 119.144 120.200 -0.008 0.000 2.058 426 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 426 E C 2.091 178.690 176.600 -0.001 0.000 0.997 426 E CA 1.481 57.880 56.400 -0.002 0.000 0.801 426 E CB -0.362 29.346 29.700 0.012 0.000 0.746 426 E HN 0.595 nan 8.360 nan 0.000 0.450 427 C N -0.143 119.156 119.300 -0.002 0.000 2.425 427 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 427 C C 2.534 177.522 174.990 -0.003 0.000 1.280 427 C CA 0.791 59.808 59.018 -0.001 0.000 1.744 427 C CB -0.544 27.194 27.740 -0.004 0.000 1.989 427 C HN 0.380 nan 8.230 nan 0.000 0.491 428 V N 0.647 120.558 119.914 -0.006 0.000 3.650 428 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 428 V C 0.945 177.034 176.094 -0.007 0.000 1.281 428 V CA 1.040 63.337 62.300 -0.006 0.000 1.120 428 V CB -0.926 30.893 31.823 -0.007 0.000 0.856 428 V HN 0.761 nan 8.190 nan 0.000 0.443 429 N N 0.483 119.179 118.700 -0.008 0.000 2.727 429 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 429 N C 0.249 175.751 175.510 -0.014 0.000 1.040 429 N CA 0.132 53.176 53.050 -0.011 0.000 0.712 429 N CB -0.530 37.952 38.487 -0.007 0.000 0.912 429 N HN 0.531 nan 8.380 nan 0.000 0.545 430 A N 0.377 123.187 122.820 -0.016 0.000 2.498 430 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 430 A C 1.469 179.041 177.584 -0.020 0.000 1.068 430 A CA 0.602 52.630 52.037 -0.016 0.000 0.766 430 A CB 0.488 19.479 19.000 -0.014 0.000 1.003 430 A HN 0.624 nan 8.150 nan 0.000 0.497 431 A N 2.430 125.240 122.820 -0.017 0.000 1.897 431 A HA 0.291 4.611 4.320 -0.000 0.000 0.215 431 A C 0.962 178.534 177.584 -0.020 0.000 1.181 431 A CA 1.659 53.685 52.037 -0.018 0.000 0.620 431 A CB -0.583 18.409 19.000 -0.013 0.000 0.821 431 A HN 1.360 nan 8.150 nan 0.000 0.443 432 I N -4.853 115.708 120.570 -0.016 0.000 3.095 432 I HA 0.611 4.781 4.170 -0.000 0.000 0.310 432 I C -1.246 174.866 176.117 -0.009 0.000 1.196 432 I CA -1.204 60.087 61.300 -0.014 0.000 0.985 432 I CB 2.137 40.132 38.000 -0.009 0.000 1.250 432 I HN -0.078 nan 8.210 nan 0.000 0.446 433 I N 3.541 124.108 120.570 -0.004 0.000 2.362 433 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 433 I C -1.021 175.104 176.117 0.013 0.000 0.994 433 I CA -0.734 60.568 61.300 0.005 0.000 1.158 433 I CB 1.734 39.739 38.000 0.008 0.000 1.315 433 I HN 0.313 nan 8.210 nan 0.000 0.451 434 L N 6.383 127.616 121.223 0.017 0.000 2.265 434 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 434 L C 0.354 177.247 176.870 0.037 0.000 1.058 434 L CA -0.056 54.799 54.840 0.025 0.000 0.809 434 L CB 1.232 43.305 42.059 0.023 0.000 1.179 434 L HN 0.656 nan 8.230 nan 0.000 0.429 435 A N 5.212 128.057 122.820 0.043 0.000 2.394 435 A HA 0.591 4.911 4.320 -0.000 0.000 0.333 435 A C -0.734 176.891 177.584 0.067 0.000 1.397 435 A CA -0.569 51.499 52.037 0.052 0.000 0.884 435 A CB -0.152 18.876 19.000 0.047 0.000 1.147 435 A HN 0.469 nan 8.150 nan 0.000 0.505 436 L N 2.057 123.339 121.223 0.099 0.000 2.369 436 L HA 0.461 4.801 4.340 -0.000 0.000 0.279 436 L C 0.804 177.763 176.870 0.148 0.000 1.108 436 L CA 1.015 55.942 54.840 0.145 0.000 0.852 436 L CB 0.729 42.921 42.059 0.222 0.000 1.169 436 L HN 0.631 nan 8.230 nan 0.000 0.452 437 T N 1.330 115.945 114.554 0.103 0.000 2.916 437 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 437 T C 0.407 175.146 174.700 0.064 0.000 1.119 437 T CA -0.363 61.775 62.100 0.063 0.000 1.008 437 T CB 1.639 70.534 68.868 0.045 0.000 1.129 437 T HN 0.683 nan 8.240 nan 0.000 0.480 438 E N 1.188 121.418 120.200 0.050 0.000 2.332 438 E HA 0.113 4.463 4.350 -0.000 0.000 0.202 438 E C 1.753 178.377 176.600 0.039 0.000 0.877 438 E CA 1.378 57.806 56.400 0.046 0.000 0.979 438 E CB 0.172 29.902 29.700 0.050 0.000 0.969 438 E HN 0.664 nan 8.360 nan 0.000 0.495 439 T N -3.332 111.244 114.554 0.037 0.000 3.040 439 T HA 0.390 4.740 4.350 -0.000 0.000 0.250 439 T C 1.509 176.248 174.700 0.066 0.000 1.058 439 T CA 0.646 62.775 62.100 0.048 0.000 0.988 439 T CB 0.544 69.431 68.868 0.033 0.000 0.993 439 T HN 0.355 nan 8.240 nan 0.000 0.519 440 G N 1.308 110.142 108.800 0.058 0.000 2.234 440 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.235 440 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.235 440 G C 0.870 175.802 174.900 0.054 0.000 0.997 440 G CA 0.728 45.869 45.100 0.069 0.000 0.623 440 G HN 0.649 nan 8.290 nan 0.000 0.514 441 Q N 0.320 120.143 119.800 0.037 0.000 2.096 441 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 441 Q C 2.482 178.500 176.000 0.029 0.000 0.982 441 Q CA 2.626 58.446 55.803 0.029 0.000 0.850 441 Q CB -0.441 28.305 28.738 0.013 0.000 0.901 441 Q HN 0.549 nan 8.270 nan 0.000 0.422 442 T N 0.654 115.217 114.554 0.015 0.000 2.720 442 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 442 T C 1.790 176.516 174.700 0.042 0.000 1.037 442 T CA 1.347 63.457 62.100 0.015 0.000 1.144 442 T CB -0.434 68.427 68.868 -0.011 0.000 0.864 442 T HN 0.508 nan 8.240 nan 0.000 0.444 443 A N 1.713 124.562 122.820 0.048 0.000 1.902 443 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 443 A C 2.401 180.025 177.584 0.067 0.000 1.181 443 A CA 1.325 53.397 52.037 0.058 0.000 0.623 443 A CB -0.480 18.556 19.000 0.059 0.000 0.818 443 A HN 0.391 nan 8.150 nan 0.000 0.443 444 R N -0.850 119.688 120.500 0.065 0.000 2.081 444 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 444 R C 1.938 178.281 176.300 0.071 0.000 1.131 444 R CA 1.175 57.313 56.100 0.062 0.000 0.960 444 R CB -0.384 29.948 30.300 0.054 0.000 0.856 444 R HN 0.355 nan 8.270 nan 0.000 0.436 445 L N 0.663 121.937 121.223 0.085 0.000 2.093 445 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 445 L C 2.262 179.273 176.870 0.236 0.000 1.085 445 L CA 1.594 56.518 54.840 0.139 0.000 0.755 445 L CB -0.743 41.388 42.059 0.120 0.000 0.904 445 L HN 0.213 nan 8.230 nan 0.000 0.435 446 I N -0.246 120.424 120.570 0.166 0.000 2.179 446 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 446 I C 2.641 178.878 176.117 0.200 0.000 1.088 446 I CA 1.238 62.645 61.300 0.179 0.000 1.357 446 I CB -0.366 37.691 38.000 0.095 0.000 1.051 446 I HN 0.159 nan 8.210 nan 0.000 0.409 447 A N 1.250 124.146 122.820 0.127 0.000 1.972 447 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 447 A C 2.312 179.939 177.584 0.072 0.000 1.169 447 A CA 1.832 53.927 52.037 0.096 0.000 0.635 447 A CB -0.611 18.431 19.000 0.071 0.000 0.810 447 A HN 0.536 nan 8.150 nan 0.000 0.446 448 K N -1.613 118.801 120.400 0.024 0.000 2.442 448 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 448 K C 0.815 177.259 176.600 -0.260 0.000 1.042 448 K CA 1.267 57.481 56.287 -0.122 0.000 0.958 448 K CB -0.369 32.015 32.500 -0.194 0.000 0.766 448 K HN 0.493 nan 8.250 nan 0.000 0.474 449 Y N 1.380 121.708 120.300 0.047 0.000 2.490 449 Y HA 0.223 4.773 4.550 -0.000 0.000 0.281 449 Y C -0.108 175.842 175.900 0.082 0.000 1.174 449 Y CA -0.307 57.825 58.100 0.054 0.000 1.295 449 Y CB 0.339 38.825 38.460 0.043 0.000 1.062 449 Y HN -0.040 nan 8.280 nan 0.000 0.522 450 R N -0.191 120.413 120.500 0.172 0.000 3.188 450 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 450 R C -2.898 173.569 176.300 0.278 0.000 0.918 450 R CA 0.223 56.449 56.100 0.210 0.000 0.629 450 R CB -2.126 28.283 30.300 0.183 0.000 1.087 450 R HN 0.290 nan 8.270 nan 0.000 0.462 451 P HA -0.009 nan 4.420 nan 0.000 0.272 451 P C 0.954 178.162 177.300 -0.152 0.000 1.230 451 P CA -0.282 62.859 63.100 0.068 0.000 0.788 451 P CB 0.571 32.291 31.700 0.033 0.000 0.949 452 M N -0.004 119.394 119.600 -0.337 0.000 2.254 452 M HA -0.093 4.386 4.480 -0.000 0.000 0.265 452 M C 1.021 177.076 176.300 -0.408 0.000 1.066 452 M CA 1.237 56.082 55.300 -0.757 0.000 1.123 452 M CB -0.030 32.268 32.600 -0.504 0.000 1.388 452 M HN 0.353 nan 8.290 nan 0.000 0.425 453 Q N 1.058 120.735 119.800 -0.204 0.000 2.259 453 Q HA 0.384 4.724 4.340 -0.000 0.000 0.246 453 Q C -2.613 173.337 176.000 -0.082 0.000 0.920 453 Q CA -2.483 53.248 55.803 -0.120 0.000 0.895 453 Q CB -0.830 27.866 28.738 -0.070 0.000 1.220 453 Q HN 0.046 nan 8.270 nan 0.000 0.439 454 P HA 0.030 nan 4.420 nan 0.000 0.263 454 P C -0.650 176.642 177.300 -0.013 0.000 1.175 454 P CA 0.539 63.621 63.100 -0.030 0.000 0.761 454 P CB 0.291 31.977 31.700 -0.023 0.000 0.794 455 I N 3.514 124.084 120.570 0.001 0.000 2.312 455 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 455 I C 0.014 176.141 176.117 0.016 0.000 1.008 455 I CA -0.743 60.566 61.300 0.015 0.000 1.226 455 I CB 1.011 39.029 38.000 0.030 0.000 1.371 455 I HN 0.148 nan 8.210 nan 0.000 0.468 456 L N 7.501 128.733 121.223 0.016 0.000 2.265 456 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 456 L C 0.048 176.934 176.870 0.027 0.000 1.033 456 L CA -0.171 54.679 54.840 0.018 0.000 0.814 456 L CB 0.917 42.983 42.059 0.012 0.000 1.203 456 L HN 0.668 nan 8.230 nan 0.000 0.423 457 A N 6.746 129.584 122.820 0.031 0.000 2.260 457 A HA 0.696 5.016 4.320 -0.000 0.000 0.308 457 A C -0.862 176.744 177.584 0.036 0.000 1.254 457 A CA -0.500 51.560 52.037 0.039 0.000 0.874 457 A CB 0.113 19.140 19.000 0.045 0.000 1.153 457 A HN 0.733 nan 8.150 nan 0.000 0.527 458 L N 2.251 123.499 121.223 0.041 0.000 2.296 458 L HA 0.711 5.051 4.340 -0.000 0.000 0.286 458 L C 0.282 177.178 176.870 0.043 0.000 1.023 458 L CA -0.280 54.582 54.840 0.037 0.000 0.812 458 L CB 1.711 43.792 42.059 0.036 0.000 1.223 458 L HN 0.598 nan 8.230 nan 0.000 0.421 459 S N 0.857 116.576 115.700 0.032 0.000 2.536 459 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 459 S C 0.462 175.073 174.600 0.017 0.000 1.134 459 S CA 0.026 58.245 58.200 0.030 0.000 0.897 459 S CB 1.967 65.183 63.200 0.027 0.000 1.094 459 S HN 0.682 nan 8.310 nan 0.000 0.473 460 A N 2.412 125.241 122.820 0.016 0.000 2.167 460 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 460 A C 1.137 178.718 177.584 -0.004 0.000 1.151 460 A CA 0.676 52.716 52.037 0.004 0.000 0.735 460 A CB -0.262 18.741 19.000 0.004 0.000 0.802 460 A HN 0.748 nan 8.150 nan 0.000 0.467 461 S N 1.065 116.763 115.700 -0.003 0.000 2.409 461 S HA 0.204 4.674 4.470 -0.000 0.000 0.308 461 S C 1.351 175.928 174.600 -0.038 0.000 1.080 461 S CA -0.146 58.044 58.200 -0.018 0.000 1.081 461 S CB 0.069 63.264 63.200 -0.009 0.000 1.009 461 S HN 0.517 nan 8.310 nan 0.000 0.502 462 E N 4.021 124.194 120.200 -0.045 0.000 2.136 462 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 462 E C 1.818 178.355 176.600 -0.105 0.000 1.019 462 E CA 2.018 58.384 56.400 -0.057 0.000 0.819 462 E CB -1.029 28.640 29.700 -0.052 0.000 0.739 462 E HN 0.760 nan 8.360 nan 0.000 0.458 463 S N 0.300 115.912 115.700 -0.146 0.000 2.414 463 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 463 S C 2.152 176.409 174.600 -0.572 0.000 1.022 463 S CA 1.223 59.231 58.200 -0.319 0.000 0.958 463 S CB -0.465 62.614 63.200 -0.202 0.000 0.797 463 S HN 0.242 nan 8.310 nan 0.000 0.493 464 T N 2.582 116.989 114.554 -0.244 0.000 2.720 464 T HA 0.094 4.444 4.350 -0.000 0.000 0.268 464 T C 1.591 176.258 174.700 -0.055 0.000 1.037 464 T CA 1.591 63.639 62.100 -0.087 0.000 1.144 464 T CB -0.485 68.391 68.868 0.013 0.000 0.864 464 T HN 0.410 nan 8.240 nan 0.000 0.444 465 I N 0.335 120.868 120.570 -0.061 0.000 2.493 465 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 465 I C 2.462 178.583 176.117 0.007 0.000 1.160 465 I CA 1.034 62.328 61.300 -0.009 0.000 1.445 465 I CB -0.087 37.909 38.000 -0.008 0.000 1.086 465 I HN 0.095 nan 8.210 nan 0.000 0.433 466 K N -0.142 120.221 120.400 -0.061 0.000 2.076 466 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 466 K C 1.975 178.682 176.600 0.178 0.000 1.051 466 K CA 1.302 57.598 56.287 0.015 0.000 0.949 466 K CB -0.528 31.938 32.500 -0.057 0.000 0.726 466 K HN 0.488 nan 8.250 nan 0.000 0.443 467 H N 0.569 119.704 119.070 0.108 0.000 2.387 467 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 467 H C 1.771 177.268 175.328 0.282 0.000 1.099 467 H CA 0.508 56.676 56.048 0.200 0.000 1.315 467 H CB 0.109 29.881 29.762 0.016 0.000 1.380 467 H HN -0.069 nan 8.280 nan 0.000 0.513 468 L N 0.984 122.368 121.223 0.269 0.000 2.362 468 L HA -0.136 4.204 4.340 -0.000 0.000 0.219 468 L C 1.805 178.767 176.870 0.154 0.000 1.134 468 L CA 1.228 56.176 54.840 0.180 0.000 0.807 468 L CB -0.470 41.658 42.059 0.115 0.000 0.927 468 L HN 0.321 nan 8.230 nan 0.000 0.447 469 Q N -1.427 118.479 119.800 0.176 0.000 2.541 469 Q HA 0.008 4.348 4.340 -0.000 0.000 0.215 469 Q C 1.794 177.845 176.000 0.086 0.000 0.977 469 Q CA 0.527 56.404 55.803 0.125 0.000 0.934 469 Q CB 0.047 28.868 28.738 0.139 0.000 0.988 469 Q HN 0.315 nan 8.270 nan 0.000 0.521 470 V N 0.247 120.214 119.914 0.088 0.000 3.528 470 V HA 0.086 4.206 4.120 -0.000 0.000 0.294 470 V C 0.027 176.139 176.094 0.030 0.000 1.404 470 V CA 0.134 62.434 62.300 -0.000 0.000 1.065 470 V CB 0.543 32.280 31.823 -0.142 0.000 0.904 470 V HN 0.075 nan 8.190 nan 0.000 0.435 471 I N 1.574 122.183 120.570 0.065 0.000 2.321 471 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 471 I C 0.555 176.705 176.117 0.056 0.000 0.998 471 I CA -0.356 60.982 61.300 0.062 0.000 1.227 471 I CB 1.059 39.105 38.000 0.076 0.000 1.368 471 I HN 0.201 nan 8.210 nan 0.000 0.466 472 R N 4.144 124.677 120.500 0.054 0.000 2.570 472 R HA 0.332 4.672 4.340 -0.000 0.000 0.277 472 R C 1.100 177.436 176.300 0.061 0.000 1.039 472 R CA 1.232 57.369 56.100 0.061 0.000 1.065 472 R CB 0.338 30.678 30.300 0.067 0.000 0.964 472 R HN 0.952 nan 8.270 nan 0.000 0.428 473 G N 2.331 111.162 108.800 0.052 0.000 2.217 473 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 473 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 473 G C -0.134 174.782 174.900 0.026 0.000 0.990 473 G CA 0.165 45.291 45.100 0.042 0.000 0.627 473 G HN 0.873 nan 8.290 nan 0.000 0.522 474 V N 1.518 121.451 119.914 0.031 0.000 2.435 474 V HA 0.896 5.016 4.120 -0.000 0.000 0.290 474 V C 0.278 176.384 176.094 0.021 0.000 1.030 474 V CA 0.614 62.932 62.300 0.030 0.000 0.881 474 V CB 1.608 33.459 31.823 0.046 0.000 0.983 474 V HN 0.991 nan 8.190 nan 0.000 0.445 475 T N 2.754 117.317 114.554 0.014 0.000 2.945 475 T HA 0.773 5.123 4.350 -0.000 0.000 0.286 475 T C 0.116 174.830 174.700 0.023 0.000 1.025 475 T CA -0.123 61.985 62.100 0.014 0.000 1.039 475 T CB 1.473 70.342 68.868 0.001 0.000 1.068 475 T HN 1.180 nan 8.240 nan 0.000 0.497 476 T N -1.003 113.567 114.554 0.025 0.000 2.932 476 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 476 T C -0.587 174.126 174.700 0.021 0.000 1.039 476 T CA -1.027 61.090 62.100 0.027 0.000 1.024 476 T CB 1.600 70.488 68.868 0.033 0.000 1.090 476 T HN 0.876 nan 8.240 nan 0.000 0.496 477 M N 2.131 121.743 119.600 0.020 0.000 2.271 477 M HA 0.393 4.873 4.480 -0.000 0.000 0.285 477 M C -1.079 175.230 176.300 0.015 0.000 1.059 477 M CA -0.553 54.757 55.300 0.016 0.000 0.940 477 M CB 2.363 34.971 32.600 0.014 0.000 1.636 477 M HN 0.886 nan 8.290 nan 0.000 0.460 478 Q N 3.345 123.152 119.800 0.011 0.000 2.296 478 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 478 Q C -1.864 174.141 176.000 0.007 0.000 0.981 478 Q CA -0.300 55.508 55.803 0.008 0.000 0.905 478 Q CB 1.080 29.820 28.738 0.003 0.000 1.186 478 Q HN 0.688 nan 8.270 nan 0.000 0.399 479 V N 7.481 127.400 119.914 0.008 0.000 2.555 479 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 479 V C -2.117 173.979 176.094 0.003 0.000 1.038 479 V CA -1.887 60.418 62.300 0.008 0.000 0.887 479 V CB 1.802 33.633 31.823 0.014 0.000 0.991 479 V HN 0.897 nan 8.190 nan 0.000 0.434 480 P HA 0.171 nan 4.420 nan 0.000 0.271 480 P C -0.013 177.281 177.300 -0.010 0.000 1.218 480 P CA -0.169 62.927 63.100 -0.007 0.000 0.780 480 P CB 0.631 32.325 31.700 -0.010 0.000 0.901 481 S N 0.544 116.237 115.700 -0.012 0.000 4.027 481 S HA 0.332 4.802 4.470 -0.000 0.000 0.188 481 S C 0.629 175.213 174.600 -0.027 0.000 1.230 481 S CA -0.566 57.626 58.200 -0.014 0.000 0.920 481 S CB -1.729 61.464 63.200 -0.012 0.000 1.577 481 S HN 0.485 nan 8.310 nan 0.000 0.445 482 F N 0.968 120.899 119.950 -0.032 0.000 2.405 482 F HA 0.695 5.222 4.527 -0.000 0.000 0.358 482 F C 0.760 176.517 175.800 -0.071 0.000 1.151 482 F CA -0.818 57.147 58.000 -0.058 0.000 1.161 482 F CB -0.972 37.997 39.000 -0.052 0.000 1.245 482 F HN 0.864 nan 8.300 nan 0.000 0.545 483 Q N 2.714 122.465 119.800 -0.082 0.000 2.684 483 Q HA 0.453 4.793 4.340 -0.000 0.000 0.233 483 Q C 0.458 176.390 176.000 -0.113 0.000 1.352 483 Q CA 0.055 55.810 55.803 -0.080 0.000 0.872 483 Q CB -0.457 28.242 28.738 -0.065 0.000 1.674 483 Q HN 2.521 nan 8.270 nan 0.000 0.558 484 G N 0.007 108.752 108.800 -0.091 0.000 1.984 484 G HA2 0.313 4.273 3.960 -0.000 0.000 0.313 484 G HA3 0.313 4.273 3.960 -0.000 0.000 0.313 484 G C 0.462 175.368 174.900 0.010 0.000 1.632 484 G CA 0.267 45.351 45.100 -0.027 0.000 0.963 484 G HN 0.250 nan 8.290 nan 0.000 0.595 485 T N 1.008 115.535 114.554 -0.046 0.000 2.812 485 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 485 T C 1.997 176.685 174.700 -0.021 0.000 1.042 485 T CA 1.838 63.871 62.100 -0.111 0.000 1.140 485 T CB -0.053 68.671 68.868 -0.239 0.000 0.870 485 T HN 0.480 nan 8.240 nan 0.000 0.445 486 D N 0.301 120.710 120.400 0.014 0.000 2.144 486 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 486 D C 1.967 178.235 176.300 -0.054 0.000 0.978 486 D CA 1.135 55.115 54.000 -0.034 0.000 0.833 486 D CB -0.360 40.391 40.800 -0.082 0.000 0.961 486 D HN 0.499 nan 8.370 nan 0.000 0.470 487 H N 0.483 119.532 119.070 -0.035 0.000 2.319 487 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 487 H C 2.310 177.622 175.328 -0.026 0.000 1.092 487 H CA 1.644 57.675 56.048 -0.028 0.000 1.302 487 H CB -0.678 29.067 29.762 -0.028 0.000 1.373 487 H HN 0.129 nan 8.280 nan 0.000 0.497 488 V N 0.872 120.847 119.914 0.103 0.000 2.392 488 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 488 V C 2.329 178.437 176.094 0.023 0.000 1.059 488 V CA 2.273 64.598 62.300 0.042 0.000 1.051 488 V CB -0.712 31.119 31.823 0.013 0.000 0.658 488 V HN 0.313 nan 8.190 nan 0.000 0.455 489 I N -0.633 119.943 120.570 0.011 0.000 2.233 489 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 489 I C 2.857 178.971 176.117 -0.004 0.000 1.093 489 I CA 1.564 62.865 61.300 0.002 0.000 1.380 489 I CB -0.272 37.725 38.000 -0.005 0.000 1.067 489 I HN 0.423 nan 8.210 nan 0.000 0.413 490 R N 1.232 121.723 120.500 -0.016 0.000 2.094 490 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 490 R C 2.015 178.312 176.300 -0.005 0.000 1.137 490 R CA 2.253 58.340 56.100 -0.022 0.000 0.943 490 R CB -1.358 28.912 30.300 -0.049 0.000 0.850 490 R HN 0.494 nan 8.270 nan 0.000 0.433 491 N N 0.556 119.262 118.700 0.009 0.000 2.104 491 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 491 N C 1.792 177.308 175.510 0.010 0.000 1.024 491 N CA 1.930 54.989 53.050 0.015 0.000 0.853 491 N CB -0.761 37.743 38.487 0.028 0.000 1.008 491 N HN 0.567 nan 8.380 nan 0.000 0.424 492 A N 1.113 123.939 122.820 0.010 0.000 1.930 492 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 492 A C 2.703 180.289 177.584 0.004 0.000 1.176 492 A CA 1.512 53.554 52.037 0.009 0.000 0.632 492 A CB -0.997 18.011 19.000 0.012 0.000 0.819 492 A HN 0.229 nan 8.150 nan 0.000 0.445 493 I N -0.837 119.733 120.570 0.001 0.000 2.208 493 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 493 I C 2.506 178.622 176.117 -0.003 0.000 1.097 493 I CA 2.364 63.663 61.300 -0.002 0.000 1.363 493 I CB -1.619 36.378 38.000 -0.006 0.000 1.051 493 I HN 0.208 nan 8.210 nan 0.000 0.413 494 V N 0.196 120.108 119.914 -0.002 0.000 2.490 494 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 494 V C 2.636 178.729 176.094 -0.001 0.000 1.061 494 V CA 1.991 64.290 62.300 -0.002 0.000 1.064 494 V CB -0.322 31.500 31.823 -0.002 0.000 0.670 494 V HN 0.621 nan 8.190 nan 0.000 0.461 495 V N 0.133 120.047 119.914 0.000 0.000 2.591 495 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 495 V C 2.649 178.742 176.094 -0.001 0.000 1.053 495 V CA 1.392 63.692 62.300 0.001 0.000 1.068 495 V CB -0.968 30.857 31.823 0.003 0.000 0.689 495 V HN 0.513 nan 8.190 nan 0.000 0.462 496 A N 0.113 122.932 122.820 -0.001 0.000 1.933 496 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 496 A C 2.319 179.900 177.584 -0.005 0.000 1.175 496 A CA 1.875 53.910 52.037 -0.003 0.000 0.628 496 A CB -0.393 18.605 19.000 -0.003 0.000 0.814 496 A HN 0.524 nan 8.150 nan 0.000 0.444 497 K N -0.755 119.642 120.400 -0.005 0.000 2.057 497 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 497 K C 2.089 178.685 176.600 -0.007 0.000 1.050 497 K CA 1.453 57.736 56.287 -0.006 0.000 0.935 497 K CB -0.207 32.289 32.500 -0.006 0.000 0.715 497 K HN 0.593 nan 8.250 nan 0.000 0.439 498 E N 0.892 121.089 120.200 -0.005 0.000 2.511 498 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 498 E C 1.682 178.278 176.600 -0.006 0.000 1.066 498 E CA 1.140 57.537 56.400 -0.005 0.000 0.871 498 E CB -0.760 28.938 29.700 -0.003 0.000 0.863 498 E HN 0.477 nan 8.360 nan 0.000 0.520 499 R N -0.001 120.495 120.500 -0.007 0.000 2.476 499 R HA 0.332 4.672 4.340 -0.000 0.000 0.276 499 R C 0.828 177.120 176.300 -0.013 0.000 0.941 499 R CA 0.596 56.690 56.100 -0.010 0.000 1.088 499 R CB -0.655 29.640 30.300 -0.008 0.000 1.216 499 R HN 0.492 nan 8.270 nan 0.000 0.533 500 E N 0.025 120.217 120.200 -0.012 0.000 2.389 500 E HA -0.190 4.160 4.350 -0.000 0.000 0.243 500 E C 0.519 177.110 176.600 -0.015 0.000 1.154 500 E CA 0.681 57.072 56.400 -0.014 0.000 0.723 500 E CB -1.878 27.813 29.700 -0.016 0.000 1.261 500 E HN 0.610 nan 8.360 nan 0.000 0.390 501 L N -0.793 120.422 121.223 -0.013 0.000 2.416 501 L HA 0.137 4.477 4.340 -0.000 0.000 0.216 501 L C 1.100 177.963 176.870 -0.011 0.000 1.098 501 L CA 0.447 55.280 54.840 -0.013 0.000 0.840 501 L CB 0.172 42.224 42.059 -0.011 0.000 0.981 501 L HN 0.168 nan 8.230 nan 0.000 0.462 502 V N -3.665 116.243 119.914 -0.010 0.000 3.078 502 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 502 V C -0.379 175.710 176.094 -0.009 0.000 1.138 502 V CA -0.478 61.816 62.300 -0.009 0.000 1.007 502 V CB 1.705 33.523 31.823 -0.008 0.000 1.045 502 V HN 0.137 nan 8.190 nan 0.000 0.432 503 T N -1.471 113.078 114.554 -0.008 0.000 2.916 503 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 503 T C -0.267 174.428 174.700 -0.008 0.000 1.064 503 T CA -0.539 61.556 62.100 -0.008 0.000 1.011 503 T CB 1.793 70.656 68.868 -0.008 0.000 1.152 503 T HN 1.122 nan 8.240 nan 0.000 0.510 504 E N -0.256 119.940 120.200 -0.007 0.000 2.568 504 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 504 E C 1.411 178.007 176.600 -0.007 0.000 0.961 504 E CA 1.542 57.937 56.400 -0.007 0.000 0.945 504 E CB -0.415 29.281 29.700 -0.007 0.000 0.924 504 E HN 1.142 nan 8.360 nan 0.000 0.467 505 G N 3.680 112.476 108.800 -0.007 0.000 2.258 505 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 505 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 505 G C 0.084 174.980 174.900 -0.007 0.000 1.006 505 G CA 0.214 45.310 45.100 -0.007 0.000 0.620 505 G HN 0.604 nan 8.290 nan 0.000 0.511 506 E N 1.131 121.327 120.200 -0.007 0.000 2.383 506 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 506 E C 0.000 176.595 176.600 -0.008 0.000 1.050 506 E CA 0.128 56.523 56.400 -0.008 0.000 0.896 506 E CB 0.799 30.494 29.700 -0.008 0.000 0.982 506 E HN 0.236 nan 8.360 nan 0.000 0.424 507 S N 1.131 116.826 115.700 -0.008 0.000 2.562 507 S HA 0.370 4.840 4.470 -0.000 0.000 0.275 507 S C -0.256 174.338 174.600 -0.009 0.000 1.281 507 S CA -0.611 57.584 58.200 -0.008 0.000 1.045 507 S CB 0.822 64.017 63.200 -0.008 0.000 0.962 507 S HN 0.248 nan 8.310 nan 0.000 0.503 508 I N 2.433 122.998 120.570 -0.008 0.000 2.545 508 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 508 I C -0.437 175.678 176.117 -0.004 0.000 1.040 508 I CA -0.795 60.501 61.300 -0.006 0.000 1.068 508 I CB 1.624 39.621 38.000 -0.005 0.000 1.251 508 I HN 0.522 nan 8.210 nan 0.000 0.424 509 V N 4.109 124.022 119.914 -0.003 0.000 2.398 509 V HA 0.827 4.947 4.120 -0.000 0.000 0.286 509 V C 0.463 176.562 176.094 0.007 0.000 1.026 509 V CA -0.375 61.925 62.300 -0.000 0.000 0.868 509 V CB 1.509 33.330 31.823 -0.003 0.000 0.982 509 V HN 1.029 nan 8.190 nan 0.000 0.443 510 A N 5.035 127.863 122.820 0.012 0.000 2.330 510 A HA 0.910 5.230 4.320 -0.000 0.000 0.327 510 A C -0.890 176.715 177.584 0.036 0.000 1.155 510 A CA -0.537 51.514 52.037 0.024 0.000 0.803 510 A CB 1.630 20.643 19.000 0.022 0.000 1.208 510 A HN 0.661 nan 8.150 nan 0.000 0.477 511 V N 3.148 123.093 119.914 0.052 0.000 2.709 511 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 511 V C -0.577 175.589 176.094 0.120 0.000 1.062 511 V CA -0.530 61.807 62.300 0.063 0.000 0.901 511 V CB 1.829 33.673 31.823 0.034 0.000 1.003 511 V HN 0.988 nan 8.190 nan 0.000 0.425 512 H N 2.133 121.210 119.070 0.012 0.000 2.782 512 H HA 0.680 5.236 4.556 -0.000 0.000 0.347 512 H C -0.327 175.010 175.328 0.014 0.000 1.038 512 H CA 0.065 56.122 56.048 0.015 0.000 1.255 512 H CB 2.322 32.093 29.762 0.015 0.000 1.623 512 H HN 0.845 nan 8.280 nan 0.000 0.525 513 G N 2.893 111.397 108.800 -0.494 0.000 2.753 513 G HA2 0.589 4.549 3.960 -0.000 0.000 0.285 513 G HA3 0.589 4.549 3.960 -0.000 0.000 0.285 513 G C -1.053 173.589 174.900 -0.430 0.000 1.344 513 G CA -0.705 44.201 45.100 -0.322 0.000 1.050 513 G HN 0.603 nan 8.290 nan 0.000 0.532 523 N N 1.302 120.015 118.700 0.022 0.000 2.362 523 N HA 0.872 5.612 4.740 -0.000 0.000 0.298 523 N C -0.897 174.632 175.510 0.032 0.000 1.048 523 N CA -0.474 52.584 53.050 0.014 0.000 0.858 523 N CB 2.062 40.543 38.487 -0.009 0.000 1.218 523 N HN 0.732 nan 8.380 nan 0.000 0.488 524 L N 2.369 123.622 121.223 0.049 0.000 2.422 524 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 524 L C -1.852 175.047 176.870 0.047 0.000 0.984 524 L CA -0.811 54.065 54.840 0.061 0.000 0.819 524 L CB 1.807 43.931 42.059 0.108 0.000 1.330 524 L HN 0.532 nan 8.230 nan 0.000 0.410 525 L N 4.476 125.716 121.223 0.030 0.000 2.438 525 L HA 0.597 4.937 4.340 -0.000 0.000 0.270 525 L C -1.670 175.209 176.870 0.014 0.000 0.972 525 L CA -0.460 54.391 54.840 0.018 0.000 0.831 525 L CB 1.694 43.755 42.059 0.003 0.000 1.273 525 L HN 0.761 nan 8.230 nan 0.000 0.405 526 K N 4.213 124.621 120.400 0.014 0.000 2.471 526 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 526 K C -1.888 174.713 176.600 0.002 0.000 0.938 526 K CA -0.606 55.685 56.287 0.007 0.000 0.796 526 K CB 2.192 34.696 32.500 0.007 0.000 1.161 526 K HN 0.451 nan 8.250 nan 0.000 0.425 527 V N 6.159 126.072 119.914 -0.002 0.000 2.384 527 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 527 V C -0.614 175.476 176.094 -0.007 0.000 1.020 527 V CA -0.797 61.500 62.300 -0.005 0.000 0.850 527 V CB 0.562 32.381 31.823 -0.006 0.000 0.987 527 V HN 0.692 nan 8.190 nan 0.000 0.436 528 L N 2.624 123.842 121.223 -0.007 0.000 2.277 528 L HA 1.037 5.377 4.340 -0.000 0.000 0.254 528 L C -0.027 176.838 176.870 -0.009 0.000 1.044 528 L CA -0.660 54.175 54.840 -0.010 0.000 0.842 528 L CB 1.971 44.022 42.059 -0.013 0.000 1.422 528 L HN 0.591 nan 8.230 nan 0.000 0.422 529 T N -1.515 113.033 114.554 -0.010 0.000 2.856 529 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 529 T C -0.224 174.470 174.700 -0.010 0.000 1.008 529 T CA -0.740 61.355 62.100 -0.009 0.000 0.997 529 T CB 1.426 70.289 68.868 -0.009 0.000 0.992 529 T HN 0.595 nan 8.240 nan 0.000 0.454 530 V N 3.683 123.591 119.914 -0.010 0.000 2.585 530 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 530 V C 0.838 176.926 176.094 -0.010 0.000 1.035 530 V CA -0.003 62.291 62.300 -0.010 0.000 1.084 530 V CB -0.007 31.811 31.823 -0.009 0.000 0.953 530 V HN 0.940 nan 8.190 nan 0.000 0.483 531 E N 0.000 120.193 120.200 -0.011 0.000 2.725 531 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 531 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 531 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 531 E HN 0.000 nan 8.360 nan 0.000 0.440