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 2jbp_1_A DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGX XAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT XXXXXXXXXX XXXXXAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NXXXXXSPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.884 175.800 0.139 0.000 0.967 46 F CA 0.000 58.068 58.000 0.113 0.000 1.383 46 F CB 0.000 39.037 39.000 0.062 0.000 1.145 47 H N 2.636 121.502 119.070 -0.340 0.000 2.519 47 H HA 0.688 5.244 4.556 -0.000 0.000 0.316 47 H C -0.984 174.155 175.328 -0.316 0.000 1.065 47 H CA -0.296 55.611 56.048 -0.236 0.000 1.264 47 H CB 1.855 31.554 29.762 -0.106 0.000 1.413 47 H HN 0.285 nan 8.280 nan 0.000 0.465 48 V N 5.073 124.815 119.914 -0.287 0.000 2.577 48 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 48 V C -1.231 174.809 176.094 -0.091 0.000 1.042 48 V CA -0.804 61.386 62.300 -0.183 0.000 0.872 48 V CB 1.407 33.114 31.823 -0.194 0.000 0.998 48 V HN 0.545 nan 8.190 nan 0.000 0.423 49 K N 3.460 123.845 120.400 -0.025 0.000 2.123 49 K HA 0.510 4.830 4.320 -0.000 0.000 0.248 49 K C 0.255 176.902 176.600 0.078 0.000 0.969 49 K CA -0.261 56.036 56.287 0.017 0.000 0.882 49 K CB 1.841 34.349 32.500 0.013 0.000 1.080 49 K HN 0.903 nan 8.250 nan 0.000 0.441 50 S N 0.105 115.877 115.700 0.121 0.000 2.579 50 S HA 0.274 4.743 4.470 -0.000 0.000 0.275 50 S C 0.516 175.280 174.600 0.273 0.000 1.345 50 S CA -0.131 58.163 58.200 0.157 0.000 1.031 50 S CB 0.450 63.737 63.200 0.146 0.000 0.892 50 S HN 0.600 nan 8.310 nan 0.000 0.529 51 G N 1.113 110.004 108.800 0.152 0.000 2.557 51 G HA2 0.494 4.454 3.960 -0.000 0.000 0.292 51 G HA3 0.494 4.454 3.960 -0.000 0.000 0.292 51 G C -0.865 173.917 174.900 -0.196 0.000 1.237 51 G CA -0.839 44.328 45.100 0.111 0.000 0.978 51 G HN 0.776 nan 8.290 nan 0.000 0.498 52 L N -0.259 120.630 121.223 -0.558 0.000 2.265 52 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 52 L C 0.031 176.557 176.870 -0.574 0.000 1.058 52 L CA -0.579 53.612 54.840 -1.082 0.000 0.809 52 L CB 1.451 42.704 42.059 -1.343 0.000 1.179 52 L HN 0.422 nan 8.230 nan 0.000 0.429 53 Q N 5.317 124.814 119.800 -0.505 0.000 2.465 53 Q HA 0.350 4.690 4.340 -0.000 0.000 0.237 53 Q C -0.851 174.955 176.000 -0.323 0.000 1.051 53 Q CA -0.416 55.194 55.803 -0.320 0.000 0.874 53 Q CB 0.156 28.754 28.738 -0.234 0.000 1.207 53 Q HN 0.555 nan 8.270 nan 0.000 0.508 54 I N 3.541 123.944 120.570 -0.278 0.000 2.668 54 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 54 I C 0.663 176.638 176.117 -0.236 0.000 1.168 54 I CA 0.424 61.574 61.300 -0.250 0.000 1.424 54 I CB 0.060 37.957 38.000 -0.172 0.000 1.377 54 I HN 0.522 nan 8.210 nan 0.000 0.560 55 K N 6.719 126.918 120.400 -0.336 0.000 2.218 55 K HA 0.182 4.502 4.320 -0.000 0.000 0.276 55 K C 0.741 177.262 176.600 -0.131 0.000 1.022 55 K CA -0.560 55.531 56.287 -0.327 0.000 0.946 55 K CB 1.453 33.508 32.500 -0.742 0.000 1.000 55 K HN 0.371 nan 8.250 nan 0.000 0.468 56 K N 1.264 121.641 120.400 -0.038 0.000 2.380 56 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 56 K C 0.393 177.047 176.600 0.091 0.000 1.070 56 K CA 0.065 56.373 56.287 0.034 0.000 1.040 56 K CB 0.105 32.608 32.500 0.005 0.000 0.903 56 K HN 0.676 nan 8.250 nan 0.000 0.549 57 N N 1.864 120.633 118.700 0.114 0.000 2.453 57 N HA 0.052 4.792 4.740 -0.000 0.000 0.253 57 N C -0.031 175.567 175.510 0.148 0.000 1.252 57 N CA -0.012 53.106 53.050 0.114 0.000 0.917 57 N CB 0.677 39.224 38.487 0.101 0.000 1.117 57 N HN -0.090 nan 8.380 nan 0.000 0.442 58 A N 1.436 124.297 122.820 0.068 0.000 2.587 58 A HA -0.028 4.292 4.320 -0.000 0.000 0.233 58 A C 1.383 178.938 177.584 -0.049 0.000 1.049 58 A CA -0.334 51.712 52.037 0.016 0.000 0.754 58 A CB -0.274 18.729 19.000 0.004 0.000 0.977 58 A HN 0.893 nan 8.150 nan 0.000 0.509 59 I N 2.764 123.217 120.570 -0.196 0.000 2.928 59 I HA -0.109 4.061 4.170 -0.000 0.000 0.266 59 I C 1.727 177.710 176.117 -0.223 0.000 1.234 59 I CA 1.095 62.092 61.300 -0.505 0.000 1.483 59 I CB -0.133 37.435 38.000 -0.721 0.000 1.097 59 I HN 0.817 nan 8.210 nan 0.000 0.455 60 I N -1.934 118.566 120.570 -0.116 0.000 2.546 60 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 60 I C 1.551 177.644 176.117 -0.040 0.000 1.163 60 I CA 0.924 62.193 61.300 -0.050 0.000 1.457 60 I CB -1.078 36.904 38.000 -0.029 0.000 1.092 60 I HN 0.052 nan 8.210 nan 0.000 0.434 61 D N 2.214 122.590 120.400 -0.039 0.000 2.244 61 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 61 D C 1.408 177.668 176.300 -0.068 0.000 1.006 61 D CA 1.788 55.769 54.000 -0.032 0.000 0.888 61 D CB -0.174 40.621 40.800 -0.008 0.000 0.912 61 D HN 0.553 nan 8.370 nan 0.000 0.452 62 D N -2.384 117.945 120.400 -0.119 0.000 2.469 62 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 62 D C -0.153 175.861 176.300 -0.476 0.000 1.087 62 D CA 0.155 53.983 54.000 -0.288 0.000 0.876 62 D CB 0.604 41.206 40.800 -0.330 0.000 1.160 62 D HN 0.219 nan 8.370 nan 0.000 0.497 63 Y N 0.247 120.515 120.300 -0.053 0.000 2.512 63 Y HA 0.362 4.911 4.550 -0.000 0.000 0.348 63 Y C 0.036 175.946 175.900 0.017 0.000 0.990 63 Y CA -1.374 56.722 58.100 -0.006 0.000 1.033 63 Y CB 1.649 40.080 38.460 -0.050 0.000 1.259 63 Y HN -0.436 nan 8.280 nan 0.000 0.461 64 K N 1.722 122.272 120.400 0.251 0.000 2.316 64 K HA 0.536 4.856 4.320 -0.000 0.000 0.289 64 K C -1.595 175.134 176.600 0.216 0.000 1.070 64 K CA -0.185 56.226 56.287 0.206 0.000 0.928 64 K CB 0.386 33.033 32.500 0.244 0.000 1.039 64 K HN 0.506 nan 8.250 nan 0.000 0.480 65 V N 5.295 125.281 119.914 0.119 0.000 2.350 65 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 65 V C 0.534 176.676 176.094 0.079 0.000 1.028 65 V CA -0.663 61.677 62.300 0.066 0.000 0.860 65 V CB 0.768 32.582 31.823 -0.015 0.000 0.990 65 V HN 1.021 nan 8.190 nan 0.000 0.453 66 T N 1.445 116.061 114.554 0.103 0.000 2.849 66 T HA 0.320 4.670 4.350 -0.000 0.000 0.276 66 T C 0.992 175.723 174.700 0.051 0.000 0.971 66 T CA 0.152 62.316 62.100 0.107 0.000 0.949 66 T CB 1.654 70.629 68.868 0.178 0.000 1.093 66 T HN 0.722 nan 8.240 nan 0.000 0.545 67 S N -1.159 114.574 115.700 0.054 0.000 2.559 67 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 67 S C 0.644 175.266 174.600 0.037 0.000 1.000 67 S CA -0.473 57.748 58.200 0.036 0.000 0.948 67 S CB -0.528 62.695 63.200 0.038 0.000 0.870 67 S HN 0.904 nan 8.310 nan 0.000 0.497 68 Q N 2.156 121.985 119.800 0.048 0.000 2.247 68 Q HA 0.209 4.549 4.340 -0.000 0.000 0.288 68 Q C -0.932 175.082 176.000 0.023 0.000 1.079 68 Q CA -0.019 55.810 55.803 0.043 0.000 0.932 68 Q CB 0.489 29.263 28.738 0.060 0.000 1.133 68 Q HN 0.293 nan 8.270 nan 0.000 0.377 69 V N 6.911 126.840 119.914 0.024 0.000 2.432 69 V HA 0.065 4.185 4.120 -0.000 0.000 0.275 69 V C 0.915 177.021 176.094 0.020 0.000 1.043 69 V CA -0.189 62.123 62.300 0.019 0.000 0.925 69 V CB 1.275 33.112 31.823 0.024 0.000 0.985 69 V HN 0.934 nan 8.190 nan 0.000 0.466 70 L N 3.392 124.624 121.223 0.015 0.000 2.609 70 L HA 0.508 4.848 4.340 -0.000 0.000 0.230 70 L C 0.873 177.759 176.870 0.026 0.000 1.087 70 L CA 0.699 55.549 54.840 0.016 0.000 0.874 70 L CB 0.797 42.858 42.059 0.003 0.000 1.114 70 L HN 0.865 nan 8.230 nan 0.000 0.488 71 G N -0.090 108.727 108.800 0.028 0.000 2.355 71 G HA2 0.430 4.390 3.960 -0.000 0.000 0.296 71 G HA3 0.430 4.390 3.960 -0.000 0.000 0.296 71 G C -2.100 172.823 174.900 0.038 0.000 1.507 71 G CA -0.611 44.510 45.100 0.035 0.000 0.823 71 G HN -0.139 nan 8.290 nan 0.000 0.569 72 L N 0.444 121.691 121.223 0.041 0.000 2.362 72 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 72 L C 0.906 177.812 176.870 0.060 0.000 1.002 72 L CA -0.240 54.628 54.840 0.046 0.000 0.818 72 L CB 2.311 44.394 42.059 0.040 0.000 1.298 72 L HN 0.918 nan 8.230 nan 0.000 0.420 73 G N 0.764 109.607 108.800 0.072 0.000 2.667 73 G HA2 0.448 4.408 3.960 -0.000 0.000 0.310 73 G HA3 0.448 4.408 3.960 -0.000 0.000 0.310 73 G C 0.576 175.546 174.900 0.116 0.000 1.259 73 G CA -0.424 44.735 45.100 0.098 0.000 1.019 73 G HN 0.693 nan 8.290 nan 0.000 0.496 74 I N -1.429 119.243 120.570 0.171 0.000 2.394 74 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 74 I C 0.978 177.139 176.117 0.073 0.000 1.136 74 I CA 1.692 63.114 61.300 0.203 0.000 1.425 74 I CB -0.156 38.082 38.000 0.397 0.000 1.079 74 I HN 0.586 nan 8.210 nan 0.000 0.425 75 N N -0.512 118.219 118.700 0.052 0.000 2.598 75 N HA 0.493 5.233 4.740 -0.000 0.000 0.295 75 N C 0.009 175.542 175.510 0.038 0.000 1.729 75 N CA -0.033 53.031 53.050 0.024 0.000 0.877 75 N CB 0.775 39.252 38.487 -0.016 0.000 1.405 75 N HN 0.451 nan 8.380 nan 0.000 0.491 76 G N 0.887 109.716 108.800 0.050 0.000 2.377 76 G HA2 0.199 4.159 3.960 -0.000 0.000 0.297 76 G HA3 0.199 4.159 3.960 -0.000 0.000 0.297 76 G C -1.484 173.444 174.900 0.047 0.000 1.547 76 G CA -0.939 44.188 45.100 0.045 0.000 0.833 76 G HN 0.199 nan 8.290 nan 0.000 0.583 77 K N -1.067 119.355 120.400 0.037 0.000 2.520 77 K HA 0.840 5.160 4.320 -0.000 0.000 0.256 77 K C -0.698 175.918 176.600 0.027 0.000 1.033 77 K CA -0.958 55.349 56.287 0.034 0.000 1.007 77 K CB 1.507 34.025 32.500 0.029 0.000 1.330 77 K HN 0.326 nan 8.250 nan 0.000 0.507 78 V N 1.824 121.750 119.914 0.021 0.000 2.488 78 V HA 0.271 4.391 4.120 -0.000 0.000 0.293 78 V C -0.805 175.286 176.094 -0.005 0.000 1.027 78 V CA -0.785 61.522 62.300 0.012 0.000 0.862 78 V CB 0.953 32.793 31.823 0.028 0.000 1.008 78 V HN 0.533 nan 8.190 nan 0.000 0.428 79 L N 2.826 124.033 121.223 -0.027 0.000 2.375 79 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 79 L C 0.140 176.968 176.870 -0.071 0.000 1.058 79 L CA -0.732 54.086 54.840 -0.037 0.000 0.803 79 L CB 1.309 43.343 42.059 -0.041 0.000 1.212 79 L HN 0.598 nan 8.230 nan 0.000 0.451 80 Q N 2.452 122.201 119.800 -0.085 0.000 2.327 80 Q HA 0.584 4.924 4.340 -0.000 0.000 0.254 80 Q C -0.863 174.981 176.000 -0.260 0.000 0.952 80 Q CA -0.053 55.637 55.803 -0.188 0.000 0.884 80 Q CB 1.139 29.777 28.738 -0.167 0.000 1.224 80 Q HN 0.518 nan 8.270 nan 0.000 0.422 81 I N -0.820 119.502 120.570 -0.413 0.000 3.006 81 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 81 I C -1.502 174.314 176.117 -0.500 0.000 1.250 81 I CA -1.250 59.860 61.300 -0.316 0.000 0.996 81 I CB 1.868 39.776 38.000 -0.155 0.000 1.261 81 I HN 0.505 nan 8.210 nan 0.000 0.442 82 F N 1.371 121.447 119.950 0.210 0.000 2.532 82 F HA 0.410 4.937 4.527 -0.000 0.000 0.321 82 F C 0.333 176.366 175.800 0.389 0.000 1.089 82 F CA -0.605 57.561 58.000 0.276 0.000 0.926 82 F CB 1.702 40.794 39.000 0.153 0.000 1.168 82 F HN 0.574 nan 8.300 nan 0.000 0.459 83 N N 2.743 121.819 118.700 0.627 0.000 2.427 83 N HA 0.020 4.760 4.740 -0.000 0.000 0.269 83 N C 0.816 176.433 175.510 0.178 0.000 1.235 83 N CA -0.125 53.124 53.050 0.333 0.000 0.934 83 N CB 0.609 39.300 38.487 0.340 0.000 1.121 83 N HN 0.651 nan 8.380 nan 0.000 0.480 84 K N 2.288 122.721 120.400 0.055 0.000 2.152 84 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 84 K C 1.662 178.277 176.600 0.025 0.000 1.048 84 K CA 1.008 57.324 56.287 0.048 0.000 0.933 84 K CB 0.043 32.545 32.500 0.003 0.000 0.721 84 K HN 0.533 nan 8.250 nan 0.000 0.447 85 R N -0.203 120.294 120.500 -0.004 0.000 2.313 85 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 85 R C 0.477 176.798 176.300 0.035 0.000 0.958 85 R CA 0.913 57.014 56.100 0.002 0.000 1.047 85 R CB 0.403 30.687 30.300 -0.026 0.000 0.955 85 R HN 0.004 nan 8.270 nan 0.000 0.481 86 T N -1.536 113.063 114.554 0.074 0.000 3.177 86 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 86 T C -0.140 174.636 174.700 0.127 0.000 0.858 86 T CA -0.257 61.905 62.100 0.103 0.000 0.846 86 T CB 0.472 69.427 68.868 0.145 0.000 1.256 86 T HN 0.055 nan 8.240 nan 0.000 0.601 87 Q N 0.663 120.556 119.800 0.155 0.000 2.204 87 Q HA -0.179 4.161 4.340 -0.000 0.000 0.158 87 Q C 0.194 176.350 176.000 0.260 0.000 0.604 87 Q CA 1.633 57.532 55.803 0.160 0.000 1.414 87 Q CB -1.219 27.558 28.738 0.065 0.000 1.448 87 Q HN 0.788 nan 8.270 nan 0.000 0.905 88 E N 1.647 121.984 120.200 0.228 0.000 2.437 88 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 88 E C 0.042 176.728 176.600 0.144 0.000 1.030 88 E CA 0.324 56.814 56.400 0.150 0.000 0.934 88 E CB 0.491 30.251 29.700 0.100 0.000 0.943 88 E HN 0.179 nan 8.360 nan 0.000 0.444 89 K N 2.687 122.997 120.400 -0.150 0.000 2.118 89 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 89 K C -0.836 175.371 176.600 -0.655 0.000 0.961 89 K CA -0.564 55.538 56.287 -0.309 0.000 0.876 89 K CB 1.192 33.537 32.500 -0.259 0.000 1.077 89 K HN 0.267 nan 8.250 nan 0.000 0.440 90 F N -0.514 119.295 119.950 -0.234 0.000 2.662 90 F HA 0.502 5.029 4.527 -0.000 0.000 0.312 90 F C -0.870 174.793 175.800 -0.229 0.000 1.113 90 F CA -1.090 56.801 58.000 -0.182 0.000 0.951 90 F CB 2.248 41.135 39.000 -0.188 0.000 1.344 90 F HN 0.708 nan 8.300 nan 0.000 0.462 91 A N 1.724 124.581 122.820 0.061 0.000 2.317 91 A HA 0.822 5.142 4.320 -0.000 0.000 0.327 91 A C -1.824 175.731 177.584 -0.050 0.000 1.178 91 A CA -0.583 51.442 52.037 -0.020 0.000 0.817 91 A CB 1.360 20.367 19.000 0.012 0.000 1.189 91 A HN 0.762 nan 8.150 nan 0.000 0.489 92 L N 1.845 123.020 121.223 -0.081 0.000 2.381 92 L HA 0.668 5.008 4.340 -0.000 0.000 0.274 92 L C -0.421 176.418 176.870 -0.051 0.000 0.988 92 L CA -0.375 54.404 54.840 -0.101 0.000 0.824 92 L CB 1.589 43.548 42.059 -0.167 0.000 1.263 92 L HN 0.694 nan 8.230 nan 0.000 0.410 93 K N 6.069 126.454 120.400 -0.026 0.000 2.323 93 K HA 0.605 4.925 4.320 -0.000 0.000 0.259 93 K C -1.409 175.188 176.600 -0.004 0.000 0.947 93 K CA -0.625 55.665 56.287 0.006 0.000 0.819 93 K CB 1.300 33.830 32.500 0.049 0.000 1.109 93 K HN 0.726 nan 8.250 nan 0.000 0.429 94 M N 5.827 125.424 119.600 -0.005 0.000 2.268 94 M HA 0.434 4.914 4.480 -0.000 0.000 0.344 94 M C -0.970 175.342 176.300 0.020 0.000 1.106 94 M CA -0.872 54.422 55.300 -0.009 0.000 1.010 94 M CB 1.301 33.880 32.600 -0.036 0.000 1.649 94 M HN 0.398 nan 8.290 nan 0.000 0.443 95 L N 1.600 122.839 121.223 0.027 0.000 2.409 95 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 95 L C -0.443 176.450 176.870 0.039 0.000 0.992 95 L CA -0.846 54.014 54.840 0.034 0.000 0.817 95 L CB 2.108 44.187 42.059 0.033 0.000 1.350 95 L HN 0.653 nan 8.230 nan 0.000 0.411 96 Q N 2.393 122.217 119.800 0.039 0.000 2.293 96 Q HA 0.045 4.385 4.340 -0.000 0.000 0.263 96 Q C -0.394 175.622 176.000 0.027 0.000 1.002 96 Q CA -0.329 55.498 55.803 0.041 0.000 0.910 96 Q CB 0.934 29.693 28.738 0.036 0.000 1.185 96 Q HN 0.563 nan 8.270 nan 0.000 0.401 97 D N 3.267 123.684 120.400 0.027 0.000 2.488 97 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 97 D C -0.275 176.031 176.300 0.010 0.000 1.138 97 D CA 0.480 54.491 54.000 0.017 0.000 0.873 97 D CB 0.358 41.168 40.800 0.016 0.000 1.183 97 D HN 0.753 nan 8.370 nan 0.000 0.458 98 C N 2.132 121.435 119.300 0.005 0.000 3.158 98 C HA 0.467 4.927 4.460 -0.000 0.000 0.354 98 C C -2.368 172.621 174.990 -0.002 0.000 2.958 98 C CA -0.350 58.668 59.018 0.000 0.000 1.154 98 C CB 0.602 28.341 27.740 -0.002 0.000 3.290 98 C HN 0.438 nan 8.230 nan 0.000 0.400 99 P HA 0.215 nan 4.420 nan 0.000 0.249 99 P C 1.257 178.553 177.300 -0.006 0.000 1.177 99 P CA 1.120 64.217 63.100 -0.005 0.000 0.879 99 P CB 0.057 31.753 31.700 -0.006 0.000 1.083 100 K N 0.556 120.947 120.400 -0.015 0.000 2.113 100 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 100 K C 1.884 178.478 176.600 -0.010 0.000 1.047 100 K CA 1.822 58.094 56.287 -0.025 0.000 0.928 100 K CB -0.688 31.783 32.500 -0.048 0.000 0.716 100 K HN 0.104 nan 8.250 nan 0.000 0.446 101 A N 0.848 123.668 122.820 -0.001 0.000 1.935 101 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 101 A C 2.036 179.632 177.584 0.020 0.000 1.178 101 A CA 0.410 52.456 52.037 0.014 0.000 0.640 101 A CB -0.120 18.888 19.000 0.014 0.000 0.825 101 A HN 0.102 nan 8.150 nan 0.000 0.447 102 R N 0.023 120.530 120.500 0.011 0.000 2.117 102 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 102 R C 2.279 178.593 176.300 0.023 0.000 1.143 102 R CA 1.764 57.870 56.100 0.010 0.000 0.968 102 R CB -0.636 29.665 30.300 0.002 0.000 0.863 102 R HN 0.698 nan 8.270 nan 0.000 0.444 103 R N 1.164 121.680 120.500 0.027 0.000 2.070 103 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 103 R C 2.141 178.485 176.300 0.073 0.000 1.137 103 R CA 1.932 58.058 56.100 0.043 0.000 0.945 103 R CB -0.293 30.027 30.300 0.033 0.000 0.845 103 R HN 0.278 nan 8.270 nan 0.000 0.430 104 E N -0.176 120.072 120.200 0.080 0.000 2.033 104 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 104 E C 1.899 178.576 176.600 0.128 0.000 1.011 104 E CA 2.193 58.675 56.400 0.136 0.000 0.815 104 E CB -0.071 29.709 29.700 0.135 0.000 0.755 104 E HN 0.259 nan 8.360 nan 0.000 0.451 105 V N 1.547 121.514 119.914 0.088 0.000 2.252 105 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 105 V C 2.528 178.680 176.094 0.097 0.000 1.056 105 V CA 2.155 64.495 62.300 0.066 0.000 1.022 105 V CB -0.662 31.174 31.823 0.021 0.000 0.641 105 V HN 0.347 nan 8.190 nan 0.000 0.445 106 E N 0.074 120.323 120.200 0.081 0.000 2.021 106 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 106 E C 2.198 178.877 176.600 0.131 0.000 1.015 106 E CA 1.888 58.350 56.400 0.103 0.000 0.824 106 E CB -0.468 29.272 29.700 0.067 0.000 0.762 106 E HN 0.550 nan 8.360 nan 0.000 0.454 107 L N -0.505 120.775 121.223 0.095 0.000 2.046 107 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 107 L C 2.725 179.547 176.870 -0.079 0.000 1.077 107 L CA 1.555 56.439 54.840 0.072 0.000 0.747 107 L CB -0.559 41.590 42.059 0.150 0.000 0.896 107 L HN 0.329 nan 8.230 nan 0.000 0.432 108 H N -0.949 117.895 119.070 -0.377 0.000 2.357 108 H HA -0.263 4.293 4.556 -0.000 0.000 0.301 108 H C 2.225 177.309 175.328 -0.407 0.000 1.082 108 H CA 1.453 56.976 56.048 -0.874 0.000 1.342 108 H CB -0.065 29.292 29.762 -0.676 0.000 1.389 108 H HN 0.452 nan 8.280 nan 0.000 0.511 109 W N 2.154 123.364 121.300 -0.149 0.000 2.338 109 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 109 W C 2.190 178.684 176.519 -0.042 0.000 1.212 109 W CA 1.514 58.786 57.345 -0.122 0.000 1.264 109 W CB -0.285 29.114 29.460 -0.102 0.000 1.142 109 W HN 0.207 nan 8.180 nan 0.000 0.512 110 R N 0.627 121.051 120.500 -0.127 0.000 2.152 110 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 110 R C 2.214 178.464 176.300 -0.083 0.000 1.117 110 R CA 1.819 57.853 56.100 -0.111 0.000 0.981 110 R CB -0.520 29.801 30.300 0.035 0.000 0.870 110 R HN 0.098 nan 8.270 nan 0.000 0.451 111 A N -1.265 121.514 122.820 -0.068 0.000 2.348 111 A HA 0.092 4.412 4.320 -0.000 0.000 0.224 111 A C 1.637 179.259 177.584 0.063 0.000 1.227 111 A CA 0.400 52.522 52.037 0.141 0.000 0.885 111 A CB 0.013 19.100 19.000 0.146 0.000 0.933 111 A HN 0.291 nan 8.150 nan 0.000 0.506 112 S N -0.331 115.270 115.700 -0.165 0.000 2.481 112 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 112 S C 1.840 176.313 174.600 -0.213 0.000 0.996 112 S CA 1.217 59.310 58.200 -0.179 0.000 0.942 112 S CB -0.365 62.597 63.200 -0.397 0.000 0.768 112 S HN 0.681 nan 8.310 nan 0.000 0.520 113 Q N 0.161 119.808 119.800 -0.254 0.000 2.096 113 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 113 Q C 1.374 177.180 176.000 -0.324 0.000 0.982 113 Q CA 0.958 56.597 55.803 -0.273 0.000 0.850 113 Q CB -0.555 28.033 28.738 -0.249 0.000 0.901 113 Q HN 0.640 nan 8.270 nan 0.000 0.422 114 C N 1.938 120.973 119.300 -0.442 0.000 2.611 114 C HA 0.012 4.472 4.460 -0.000 0.000 0.416 114 C C -1.131 173.745 174.990 -0.191 0.000 1.366 114 C CA -1.389 57.367 59.018 -0.437 0.000 1.761 114 C CB 0.395 27.929 27.740 -0.342 0.000 2.619 114 C HN 0.314 nan 8.230 nan 0.000 0.606 115 P HA -0.079 nan 4.420 nan 0.000 0.222 115 P C 0.788 177.912 177.300 -0.293 0.000 1.147 115 P CA 1.579 64.538 63.100 -0.234 0.000 0.790 115 P CB -0.117 31.413 31.700 -0.284 0.000 0.780 116 H N -1.841 117.203 119.070 -0.043 0.000 2.542 116 H HA 0.306 4.862 4.556 -0.000 0.000 0.283 116 H C 0.553 175.882 175.328 0.003 0.000 1.059 116 H CA -0.095 55.939 56.048 -0.023 0.000 1.162 116 H CB 0.504 30.250 29.762 -0.028 0.000 1.539 116 H HN 0.189 nan 8.280 nan 0.000 0.543 117 I N 1.313 121.949 120.570 0.110 0.000 2.433 117 I HA 0.065 4.235 4.170 -0.000 0.000 0.292 117 I C 0.227 176.427 176.117 0.138 0.000 1.001 117 I CA -0.852 60.540 61.300 0.153 0.000 1.119 117 I CB 3.087 41.218 38.000 0.219 0.000 1.289 117 I HN -0.194 nan 8.210 nan 0.000 0.438 118 V N 7.624 127.649 119.914 0.186 0.000 2.540 118 V HA 0.042 4.162 4.120 -0.000 0.000 0.297 118 V C 0.586 176.818 176.094 0.229 0.000 1.024 118 V CA 0.156 62.567 62.300 0.185 0.000 1.105 118 V CB 0.622 32.572 31.823 0.211 0.000 0.938 118 V HN 0.779 nan 8.190 nan 0.000 0.482 119 R N 5.893 126.464 120.500 0.118 0.000 2.438 119 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 119 R C -0.367 175.960 176.300 0.045 0.000 1.077 119 R CA -0.502 55.633 56.100 0.059 0.000 1.034 119 R CB 0.543 30.860 30.300 0.029 0.000 0.993 119 R HN 0.806 nan 8.270 nan 0.000 0.459 120 I N 5.264 125.809 120.570 -0.041 0.000 2.352 120 I HA 0.003 4.173 4.170 -0.000 0.000 0.290 120 I C 1.067 177.238 176.117 0.089 0.000 1.036 120 I CA -0.334 60.944 61.300 -0.035 0.000 1.336 120 I CB 1.783 39.734 38.000 -0.082 0.000 1.407 120 I HN 0.588 nan 8.210 nan 0.000 0.497 121 V N 4.879 124.831 119.914 0.062 0.000 2.426 121 V HA 0.053 4.173 4.120 -0.000 0.000 0.242 121 V C 0.275 176.390 176.094 0.035 0.000 1.036 121 V CA 1.393 63.725 62.300 0.053 0.000 1.044 121 V CB -0.308 31.486 31.823 -0.048 0.000 0.688 121 V HN 0.738 nan 8.190 nan 0.000 0.462 122 D N -2.172 118.224 120.400 -0.008 0.000 2.648 122 D HA 0.476 5.116 4.640 -0.000 0.000 0.244 122 D C -1.541 174.702 176.300 -0.095 0.000 1.244 122 D CA -0.100 53.849 54.000 -0.085 0.000 0.772 122 D CB 3.057 43.811 40.800 -0.078 0.000 1.379 122 D HN -0.129 nan 8.370 nan 0.000 0.428 123 V N 2.097 121.877 119.914 -0.223 0.000 2.525 123 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 123 V C -1.081 174.883 176.094 -0.217 0.000 1.034 123 V CA -0.674 61.545 62.300 -0.136 0.000 0.863 123 V CB 1.247 32.981 31.823 -0.148 0.000 0.999 123 V HN 0.409 nan 8.190 nan 0.000 0.423 124 Y N 2.006 122.266 120.300 -0.067 0.000 2.361 124 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 124 Y C 0.457 176.330 175.900 -0.044 0.000 1.101 124 Y CA -0.687 57.383 58.100 -0.049 0.000 1.137 124 Y CB 1.532 39.974 38.460 -0.029 0.000 1.207 124 Y HN 0.637 nan 8.280 nan 0.000 0.463 125 E N 3.272 123.528 120.200 0.093 0.000 2.129 125 E HA 0.374 4.724 4.350 -0.000 0.000 0.268 125 E C -1.369 175.279 176.600 0.080 0.000 0.900 125 E CA -0.294 56.142 56.400 0.059 0.000 0.755 125 E CB 0.509 30.216 29.700 0.013 0.000 1.117 125 E HN 0.856 nan 8.360 nan 0.000 0.410 126 N N 3.231 121.976 118.700 0.075 0.000 2.629 126 N HA 0.450 5.190 4.740 -0.000 0.000 0.279 126 N C -1.232 174.322 175.510 0.073 0.000 1.344 126 N CA -0.829 52.262 53.050 0.070 0.000 0.789 126 N CB 1.543 40.060 38.487 0.051 0.000 1.508 126 N HN 0.286 nan 8.380 nan 0.000 0.516 127 L N 1.903 123.174 121.223 0.080 0.000 2.282 127 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 127 L C -1.425 175.551 176.870 0.176 0.000 1.033 127 L CA -0.515 54.383 54.840 0.097 0.000 0.807 127 L CB 0.639 42.737 42.059 0.065 0.000 1.209 127 L HN 0.564 nan 8.230 nan 0.000 0.423 128 Y N 4.098 124.400 120.300 0.004 0.000 2.488 128 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 128 Y C 0.257 176.159 175.900 0.002 0.000 1.013 128 Y CA -0.984 57.117 58.100 0.002 0.000 1.304 128 Y CB 1.195 39.655 38.460 0.000 0.000 1.098 128 Y HN 0.674 nan 8.280 nan 0.000 0.498 129 A N 3.787 126.453 122.820 -0.257 0.000 2.734 129 A HA 0.074 4.394 4.320 -0.000 0.000 0.294 129 A C 1.672 179.178 177.584 -0.131 0.000 1.455 129 A CA 1.264 53.130 52.037 -0.285 0.000 0.730 129 A CB -2.001 16.695 19.000 -0.508 0.000 1.077 129 A HN 2.415 nan 8.150 nan 0.000 0.448 130 G N -1.380 107.387 108.800 -0.055 0.000 2.216 130 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.269 130 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.269 130 G C 0.382 175.272 174.900 -0.016 0.000 0.981 130 G CA 1.496 46.580 45.100 -0.027 0.000 0.658 130 G HN 1.228 nan 8.290 nan 0.000 0.539 131 R N -0.111 120.380 120.500 -0.015 0.000 2.604 131 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 131 R C 0.105 176.434 176.300 0.048 0.000 0.970 131 R CA -0.805 55.301 56.100 0.011 0.000 0.946 131 R CB 1.120 31.424 30.300 0.005 0.000 1.127 131 R HN 0.100 nan 8.270 nan 0.000 0.473 132 K N 2.118 122.542 120.400 0.041 0.000 2.201 132 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 132 K C -1.170 175.465 176.600 0.058 0.000 1.027 132 K CA -0.300 56.016 56.287 0.048 0.000 0.909 132 K CB 0.887 33.404 32.500 0.029 0.000 1.062 132 K HN 0.561 nan 8.250 nan 0.000 0.465 133 C N 4.094 123.435 119.300 0.068 0.000 2.507 133 C HA 0.450 4.910 4.460 -0.000 0.000 0.319 133 C C -0.938 174.079 174.990 0.045 0.000 1.208 133 C CA -1.047 58.010 59.018 0.064 0.000 1.619 133 C CB 0.960 28.751 27.740 0.084 0.000 2.230 133 C HN 0.641 nan 8.230 nan 0.000 0.492 134 L N 3.785 125.029 121.223 0.035 0.000 2.257 134 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 134 L C -0.333 176.555 176.870 0.030 0.000 1.044 134 L CA 0.099 54.957 54.840 0.030 0.000 0.810 134 L CB 0.734 42.804 42.059 0.019 0.000 1.193 134 L HN 0.501 nan 8.230 nan 0.000 0.425 135 L N 5.763 127.014 121.223 0.048 0.000 2.298 135 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 135 L C -0.294 176.607 176.870 0.052 0.000 1.013 135 L CA -0.479 54.377 54.840 0.027 0.000 0.824 135 L CB 1.464 43.516 42.059 -0.012 0.000 1.221 135 L HN 0.408 nan 8.230 nan 0.000 0.418 136 I N 3.798 124.376 120.570 0.012 0.000 2.336 136 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 136 I C -0.262 175.837 176.117 -0.030 0.000 0.991 136 I CA -0.732 60.568 61.300 -0.000 0.000 1.227 136 I CB 2.095 40.094 38.000 -0.002 0.000 1.366 136 I HN 0.254 nan 8.210 nan 0.000 0.466 137 V N 7.650 127.538 119.914 -0.044 0.000 2.347 137 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 137 V C 0.228 176.284 176.094 -0.063 0.000 1.021 137 V CA -0.442 61.781 62.300 -0.130 0.000 0.847 137 V CB 1.352 33.018 31.823 -0.261 0.000 0.990 137 V HN 0.689 nan 8.190 nan 0.000 0.444 138 M N 2.973 122.577 119.600 0.006 0.000 2.716 138 M HA 0.701 5.181 4.480 -0.000 0.000 0.307 138 M C -0.003 176.430 176.300 0.222 0.000 1.223 138 M CA -0.834 54.519 55.300 0.089 0.000 0.871 138 M CB 1.918 34.572 32.600 0.090 0.000 1.739 138 M HN 0.701 nan 8.290 nan 0.000 0.475 139 E N 0.538 120.876 120.200 0.230 0.000 2.468 139 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 139 E C -1.153 175.506 176.600 0.098 0.000 1.192 139 E CA -0.551 55.984 56.400 0.225 0.000 1.016 139 E CB 0.886 30.663 29.700 0.128 0.000 0.980 139 E HN 0.707 nan 8.360 nan 0.000 0.467 140 C N 3.067 122.346 119.300 -0.034 0.000 2.281 140 C HA 0.389 4.849 4.460 -0.000 0.000 0.323 140 C C -0.096 174.873 174.990 -0.034 0.000 1.270 140 C CA -0.697 58.285 59.018 -0.060 0.000 1.559 140 C CB -1.185 26.454 27.740 -0.169 0.000 2.239 140 C HN 0.645 nan 8.230 nan 0.000 0.488 141 L N 6.643 127.869 121.223 0.004 0.000 2.358 141 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 141 L C 0.758 177.644 176.870 0.027 0.000 1.136 141 L CA -0.021 54.834 54.840 0.024 0.000 0.970 141 L CB 0.243 42.325 42.059 0.038 0.000 1.314 141 L HN 0.777 nan 8.230 nan 0.000 0.427 142 D N -0.077 120.333 120.400 0.017 0.000 2.333 142 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 142 D C 1.945 178.270 176.300 0.042 0.000 0.984 142 D CA 0.368 54.379 54.000 0.019 0.000 0.873 142 D CB 0.168 40.968 40.800 0.001 0.000 0.935 142 D HN 0.402 nan 8.370 nan 0.000 0.521 143 G N -0.198 108.642 108.800 0.066 0.000 2.615 143 G HA2 0.278 4.238 3.960 -0.000 0.000 0.213 143 G HA3 0.278 4.238 3.960 -0.000 0.000 0.213 143 G C 0.943 175.921 174.900 0.130 0.000 1.135 143 G CA 0.213 45.369 45.100 0.093 0.000 0.772 143 G HN 0.742 nan 8.290 nan 0.000 0.542 144 G N -0.596 108.272 108.800 0.113 0.000 2.707 144 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 144 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 144 G C -0.280 174.696 174.900 0.126 0.000 1.315 144 G CA -0.414 44.752 45.100 0.109 0.000 0.832 144 G HN 0.535 nan 8.290 nan 0.000 0.573 145 E N -0.014 120.245 120.200 0.098 0.000 2.408 145 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 145 E C 1.635 178.287 176.600 0.086 0.000 1.110 145 E CA -0.168 56.269 56.400 0.061 0.000 0.929 145 E CB 1.132 30.878 29.700 0.076 0.000 0.971 145 E HN 0.704 nan 8.360 nan 0.000 0.438 146 L N 1.339 122.526 121.223 -0.060 0.000 1.989 146 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 146 L C 1.876 178.730 176.870 -0.026 0.000 1.071 146 L CA 1.794 56.574 54.840 -0.100 0.000 0.749 146 L CB -0.382 41.424 42.059 -0.422 0.000 0.890 146 L HN 0.639 nan 8.230 nan 0.000 0.431 147 F N -0.956 119.053 119.950 0.099 0.000 2.641 147 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 147 F C 2.206 178.014 175.800 0.012 0.000 1.146 147 F CA 0.557 58.581 58.000 0.040 0.000 1.464 147 F CB -0.097 38.975 39.000 0.121 0.000 1.101 147 F HN 0.156 nan 8.300 nan 0.000 0.585 148 S N -0.463 115.369 115.700 0.220 0.000 2.371 148 S HA -0.024 4.445 4.470 -0.000 0.000 0.219 148 S C 2.020 176.667 174.600 0.079 0.000 1.040 148 S CA 0.076 58.364 58.200 0.145 0.000 0.958 148 S CB -0.061 63.229 63.200 0.149 0.000 0.860 148 S HN 0.212 nan 8.310 nan 0.000 0.487 149 R N 1.298 121.853 120.500 0.091 0.000 2.133 149 R HA -0.085 4.255 4.340 -0.000 0.000 0.247 149 R C 1.973 178.253 176.300 -0.032 0.000 1.151 149 R CA 1.080 57.188 56.100 0.013 0.000 0.971 149 R CB -0.834 29.442 30.300 -0.041 0.000 0.866 149 R HN 0.399 nan 8.270 nan 0.000 0.447 150 I N 0.682 121.233 120.570 -0.032 0.000 2.233 150 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 150 I C 2.403 178.420 176.117 -0.165 0.000 1.093 150 I CA 0.961 62.150 61.300 -0.186 0.000 1.380 150 I CB -0.990 36.826 38.000 -0.308 0.000 1.067 150 I HN 0.246 nan 8.210 nan 0.000 0.413 151 Q N 1.073 120.810 119.800 -0.104 0.000 2.561 151 Q HA -0.159 4.181 4.340 -0.000 0.000 0.217 151 Q C -0.754 175.207 176.000 -0.065 0.000 0.980 151 Q CA 0.789 56.528 55.803 -0.107 0.000 0.927 151 Q CB -0.045 28.637 28.738 -0.093 0.000 0.980 151 Q HN 0.377 nan 8.270 nan 0.000 0.525 152 D N 0.409 120.776 120.400 -0.055 0.000 2.404 152 D HA 0.357 4.997 4.640 -0.000 0.000 0.267 152 D C -0.802 175.473 176.300 -0.042 0.000 1.194 152 D CA -0.265 53.713 54.000 -0.037 0.000 0.910 152 D CB 0.901 41.690 40.800 -0.019 0.000 1.090 152 D HN 0.099 nan 8.370 nan 0.000 0.511 153 R N 0.381 120.856 120.500 -0.040 0.000 3.591 153 R HA 0.837 5.177 4.340 -0.000 0.000 0.246 153 R C -0.072 176.212 176.300 -0.027 0.000 1.222 153 R CA -1.110 54.970 56.100 -0.034 0.000 0.940 153 R CB 0.671 30.951 30.300 -0.034 0.000 1.529 153 R HN 0.249 nan 8.270 nan 0.000 0.441 158 F N 2.455 122.370 119.950 -0.058 0.000 2.450 158 F HA 0.717 5.244 4.527 -0.000 0.000 0.332 158 F C 0.776 176.548 175.800 -0.047 0.000 1.093 158 F CA 0.039 58.012 58.000 -0.045 0.000 1.003 158 F CB 1.862 40.834 39.000 -0.046 0.000 1.151 158 F HN 0.789 nan 8.300 nan 0.000 0.474 159 T N 0.994 115.362 114.554 -0.310 0.000 2.895 159 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 159 T C 0.786 175.249 174.700 -0.396 0.000 1.014 159 T CA -0.634 61.300 62.100 -0.276 0.000 1.037 159 T CB 1.759 70.528 68.868 -0.164 0.000 1.006 159 T HN 0.885 nan 8.240 nan 0.000 0.468 160 E N 1.202 121.272 120.200 -0.216 0.000 2.114 160 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 160 E C 2.138 178.655 176.600 -0.139 0.000 1.008 160 E CA 1.538 57.877 56.400 -0.101 0.000 0.810 160 E CB -0.044 29.674 29.700 0.031 0.000 0.739 160 E HN 0.736 nan 8.360 nan 0.000 0.456 161 R N 0.533 120.920 120.500 -0.189 0.000 2.070 161 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 161 R C 2.154 178.274 176.300 -0.300 0.000 1.137 161 R CA 2.017 57.965 56.100 -0.252 0.000 0.945 161 R CB -0.206 29.980 30.300 -0.190 0.000 0.845 161 R HN 0.230 nan 8.270 nan 0.000 0.430 162 E N 0.115 120.141 120.200 -0.290 0.000 2.147 162 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 162 E C 1.958 178.392 176.600 -0.277 0.000 1.005 162 E CA 1.457 57.701 56.400 -0.259 0.000 0.810 162 E CB -0.219 29.323 29.700 -0.264 0.000 0.736 162 E HN 0.547 nan 8.360 nan 0.000 0.460 163 A N 1.070 123.629 122.820 -0.435 0.000 1.877 163 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 163 A C 2.287 179.814 177.584 -0.095 0.000 1.186 163 A CA 1.809 53.749 52.037 -0.161 0.000 0.620 163 A CB -0.768 18.196 19.000 -0.061 0.000 0.822 163 A HN 0.258 nan 8.150 nan 0.000 0.443 164 S N -0.104 115.325 115.700 -0.452 0.000 2.359 164 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 164 S C 1.891 176.197 174.600 -0.491 0.000 1.039 164 S CA 1.945 59.496 58.200 -1.082 0.000 1.042 164 S CB -0.541 61.756 63.200 -1.504 0.000 0.915 164 S HN 0.656 nan 8.310 nan 0.000 0.439 165 E N 0.639 120.642 120.200 -0.328 0.000 2.058 165 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 165 E C 2.191 178.743 176.600 -0.080 0.000 0.997 165 E CA 1.693 57.987 56.400 -0.176 0.000 0.801 165 E CB -0.429 29.201 29.700 -0.117 0.000 0.746 165 E HN 0.620 nan 8.360 nan 0.000 0.450 166 I N 0.675 121.236 120.570 -0.015 0.000 2.226 166 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 166 I C 2.512 178.641 176.117 0.020 0.000 1.100 166 I CA 0.811 62.136 61.300 0.041 0.000 1.374 166 I CB -0.302 37.778 38.000 0.132 0.000 1.057 166 I HN 0.151 nan 8.210 nan 0.000 0.413 167 M N 0.688 120.329 119.600 0.069 0.000 2.159 167 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 167 M C 2.283 178.670 176.300 0.146 0.000 1.063 167 M CA 1.667 57.070 55.300 0.173 0.000 1.110 167 M CB -1.119 31.709 32.600 0.379 0.000 1.374 167 M HN 0.185 nan 8.290 nan 0.000 0.411 168 K N 0.215 120.633 120.400 0.031 0.000 2.097 168 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 168 K C 1.920 178.472 176.600 -0.080 0.000 1.049 168 K CA 1.799 58.091 56.287 0.008 0.000 0.933 168 K CB 0.132 32.582 32.500 -0.083 0.000 0.717 168 K HN 0.369 nan 8.250 nan 0.000 0.442 169 S N 1.075 116.665 115.700 -0.183 0.000 2.371 169 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 169 S C 1.997 176.334 174.600 -0.438 0.000 1.029 169 S CA 1.045 58.938 58.200 -0.512 0.000 0.978 169 S CB -0.522 62.384 63.200 -0.490 0.000 0.833 169 S HN 0.276 nan 8.310 nan 0.000 0.466 170 I N 2.537 122.974 120.570 -0.222 0.000 2.264 170 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 170 I C 2.812 178.832 176.117 -0.162 0.000 1.111 170 I CA 1.407 62.598 61.300 -0.182 0.000 1.382 170 I CB -1.394 36.520 38.000 -0.144 0.000 1.060 170 I HN 0.459 nan 8.210 nan 0.000 0.418 171 G N 0.643 109.397 108.800 -0.076 0.000 2.422 171 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 171 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 171 G C 1.536 176.417 174.900 -0.032 0.000 1.146 171 G CA 0.413 45.504 45.100 -0.015 0.000 0.769 171 G HN 0.442 nan 8.290 nan 0.000 0.547 172 E N 0.601 120.759 120.200 -0.071 0.000 2.106 172 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 172 E C 2.950 179.558 176.600 0.014 0.000 0.984 172 E CA 0.648 57.030 56.400 -0.031 0.000 0.806 172 E CB -0.165 29.485 29.700 -0.084 0.000 0.750 172 E HN 0.409 nan 8.360 nan 0.000 0.458 173 A N 1.837 124.635 122.820 -0.036 0.000 1.865 173 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 173 A C 2.173 179.762 177.584 0.007 0.000 1.191 173 A CA 1.192 53.256 52.037 0.044 0.000 0.623 173 A CB -0.479 18.521 19.000 0.000 0.000 0.826 173 A HN 0.112 nan 8.150 nan 0.000 0.444 174 I N 0.187 120.680 120.570 -0.128 0.000 2.286 174 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 174 I C 2.684 178.609 176.117 -0.320 0.000 1.115 174 I CA 2.008 63.130 61.300 -0.296 0.000 1.392 174 I CB -1.464 36.297 38.000 -0.398 0.000 1.065 174 I HN 0.687 nan 8.210 nan 0.000 0.418 175 Q N 0.600 120.327 119.800 -0.123 0.000 2.079 175 Q HA -0.271 4.069 4.340 -0.000 0.000 0.200 175 Q C 2.466 178.491 176.000 0.040 0.000 0.974 175 Q CA 1.683 57.471 55.803 -0.024 0.000 0.840 175 Q CB -0.497 28.275 28.738 0.058 0.000 0.898 175 Q HN 0.472 nan 8.270 nan 0.000 0.430 176 Y N 0.773 121.069 120.300 -0.007 0.000 2.181 176 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 176 Y C 1.705 177.638 175.900 0.054 0.000 1.146 176 Y CA 1.585 59.703 58.100 0.030 0.000 1.164 176 Y CB -0.191 38.292 38.460 0.038 0.000 0.982 176 Y HN 0.142 nan 8.280 nan 0.000 0.515 177 L N -0.993 120.195 121.223 -0.060 0.000 2.046 177 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 177 L C 2.372 179.263 176.870 0.035 0.000 1.077 177 L CA 1.817 56.638 54.840 -0.032 0.000 0.747 177 L CB -0.676 41.437 42.059 0.090 0.000 0.896 177 L HN 0.351 nan 8.230 nan 0.000 0.432 178 H N -1.346 117.699 119.070 -0.043 0.000 2.462 178 H HA -0.094 4.462 4.556 -0.000 0.000 0.292 178 H C 2.455 177.750 175.328 -0.055 0.000 1.049 178 H CA 0.943 56.975 56.048 -0.027 0.000 1.334 178 H CB 0.262 30.026 29.762 0.003 0.000 1.404 178 H HN 0.392 nan 8.280 nan 0.000 0.544 179 S N 1.204 116.922 115.700 0.029 0.000 2.481 179 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 179 S C 1.577 176.126 174.600 -0.084 0.000 0.996 179 S CA 0.742 58.928 58.200 -0.024 0.000 0.942 179 S CB -0.468 62.711 63.200 -0.036 0.000 0.768 179 S HN 0.583 nan 8.310 nan 0.000 0.520 180 I N -2.418 118.064 120.570 -0.147 0.000 3.856 180 I HA 0.494 4.664 4.170 -0.000 0.000 0.330 180 I C -0.492 175.594 176.117 -0.052 0.000 1.546 180 I CA -0.735 60.489 61.300 -0.127 0.000 1.132 180 I CB -0.953 36.912 38.000 -0.226 0.000 1.157 180 I HN 0.029 nan 8.210 nan 0.000 0.440 181 N N 1.783 120.474 118.700 -0.015 0.000 2.783 181 N HA -0.111 4.629 4.740 -0.000 0.000 0.247 181 N C -0.839 174.689 175.510 0.031 0.000 1.089 181 N CA 0.650 53.702 53.050 0.003 0.000 0.690 181 N CB -1.081 37.402 38.487 -0.007 0.000 0.991 181 N HN 0.546 nan 8.380 nan 0.000 0.552 182 I N 0.015 120.632 120.570 0.079 0.000 2.436 182 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 182 I C 0.262 176.495 176.117 0.193 0.000 1.010 182 I CA -0.935 60.438 61.300 0.122 0.000 1.098 182 I CB 1.747 39.842 38.000 0.157 0.000 1.266 182 I HN 0.129 nan 8.210 nan 0.000 0.434 183 A N 3.948 126.852 122.820 0.139 0.000 2.306 183 A HA 0.332 4.652 4.320 -0.000 0.000 0.314 183 A C 0.425 178.099 177.584 0.149 0.000 1.164 183 A CA -0.266 51.880 52.037 0.182 0.000 0.822 183 A CB 0.413 19.462 19.000 0.081 0.000 1.130 183 A HN 0.913 nan 8.150 nan 0.000 0.496 184 H N 1.231 120.331 119.070 0.049 0.000 2.431 184 H HA 0.071 4.627 4.556 -0.000 0.000 0.295 184 H C 0.753 176.042 175.328 -0.064 0.000 1.038 184 H CA 1.233 57.219 56.048 -0.104 0.000 1.360 184 H CB 0.073 29.709 29.762 -0.211 0.000 1.433 184 H HN 0.735 nan 8.280 nan 0.000 0.536 185 R N -0.165 120.433 120.500 0.162 0.000 3.951 185 R HA -0.205 4.135 4.340 -0.000 0.000 0.352 185 R C -0.709 175.596 176.300 0.009 0.000 1.178 185 R CA 1.220 57.372 56.100 0.086 0.000 0.949 185 R CB -2.255 28.101 30.300 0.094 0.000 1.452 185 R HN 0.604 nan 8.270 nan 0.000 0.540 186 D N -0.775 119.734 120.400 0.180 0.000 3.710 186 D HA 0.077 4.717 4.640 -0.000 0.000 0.274 186 D C -0.881 175.429 176.300 0.017 0.000 1.572 186 D CA -0.116 53.880 54.000 -0.006 0.000 0.782 186 D CB 0.547 41.198 40.800 -0.249 0.000 1.393 186 D HN -0.037 nan 8.370 nan 0.000 0.671 187 V N 2.851 122.691 119.914 -0.124 0.000 2.403 187 V HA 0.227 4.347 4.120 -0.000 0.000 0.265 187 V C 0.543 176.553 176.094 -0.141 0.000 1.034 187 V CA 0.601 62.716 62.300 -0.309 0.000 1.036 187 V CB 0.146 31.777 31.823 -0.319 0.000 1.032 187 V HN 0.184 nan 8.190 nan 0.000 0.478 188 K N 5.000 125.323 120.400 -0.127 0.000 2.409 188 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 188 K C -2.557 174.013 176.600 -0.050 0.000 1.036 188 K CA -1.975 54.280 56.287 -0.053 0.000 0.871 188 K CB 1.153 33.630 32.500 -0.040 0.000 1.374 188 K HN -0.001 nan 8.250 nan 0.000 0.459 189 P HA -0.139 nan 4.420 nan 0.000 0.216 189 P C 0.226 177.515 177.300 -0.017 0.000 1.153 189 P CA 1.314 64.426 63.100 0.020 0.000 0.848 189 P CB 0.099 32.021 31.700 0.369 0.000 0.787 190 E N -0.855 119.348 120.200 0.005 0.000 2.401 190 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 190 E C 0.826 177.414 176.600 -0.020 0.000 1.023 190 E CA 0.910 57.309 56.400 -0.002 0.000 0.859 190 E CB -1.073 28.619 29.700 -0.014 0.000 0.780 190 E HN 0.438 nan 8.360 nan 0.000 0.523 191 N N -0.251 118.418 118.700 -0.051 0.000 2.238 191 N HA 0.192 4.931 4.740 -0.000 0.000 0.222 191 N C -0.847 174.603 175.510 -0.100 0.000 1.133 191 N CA -0.107 52.910 53.050 -0.055 0.000 0.854 191 N CB 0.492 38.943 38.487 -0.059 0.000 1.041 191 N HN 0.000 nan 8.380 nan 0.000 0.510 192 L N 2.006 123.151 121.223 -0.129 0.000 2.366 192 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 192 L C -0.913 175.836 176.870 -0.202 0.000 1.010 192 L CA -0.323 54.402 54.840 -0.191 0.000 0.879 192 L CB 1.116 43.016 42.059 -0.265 0.000 1.228 192 L HN -0.069 nan 8.230 nan 0.000 0.439 193 L N 1.820 122.949 121.223 -0.157 0.000 2.330 193 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 193 L C -0.823 175.951 176.870 -0.159 0.000 1.013 193 L CA -0.949 53.828 54.840 -0.105 0.000 0.816 193 L CB 1.819 43.870 42.059 -0.013 0.000 1.287 193 L HN 0.284 nan 8.230 nan 0.000 0.435 194 Y N -0.398 119.901 120.300 -0.001 0.000 2.320 194 Y HA 0.093 4.643 4.550 -0.000 0.000 0.324 194 Y C 1.624 177.524 175.900 0.001 0.000 1.190 194 Y CA -0.318 57.783 58.100 0.002 0.000 1.215 194 Y CB 1.723 40.182 38.460 -0.001 0.000 1.221 194 Y HN 0.677 nan 8.280 nan 0.000 0.486 195 T N -2.309 112.361 114.554 0.194 0.000 3.035 195 T HA 0.122 4.472 4.350 -0.000 0.000 0.268 195 T C 0.321 175.060 174.700 0.066 0.000 1.109 195 T CA 0.765 62.918 62.100 0.089 0.000 1.119 195 T CB -0.277 68.625 68.868 0.058 0.000 0.900 195 T HN 0.575 nan 8.240 nan 0.000 0.503 196 S N -1.224 114.527 115.700 0.085 0.000 2.645 196 S HA 0.432 4.902 4.470 -0.000 0.000 0.268 196 S C -0.336 174.268 174.600 0.007 0.000 1.110 196 S CA -1.043 57.177 58.200 0.032 0.000 0.823 196 S CB 1.251 64.457 63.200 0.011 0.000 1.091 196 S HN 0.008 nan 8.310 nan 0.000 0.466 197 K N 0.314 120.706 120.400 -0.014 0.000 2.366 197 K HA 0.215 4.535 4.320 -0.000 0.000 0.198 197 K C 0.563 177.121 176.600 -0.069 0.000 1.044 197 K CA 0.281 56.542 56.287 -0.044 0.000 0.973 197 K CB -0.069 32.415 32.500 -0.026 0.000 0.767 197 K HN 0.435 nan 8.250 nan 0.000 0.475 198 R N 1.174 121.644 120.500 -0.050 0.000 2.698 198 R HA -0.026 4.314 4.340 -0.000 0.000 0.266 198 R C -1.655 174.598 176.300 -0.079 0.000 1.026 198 R CA -0.817 55.254 56.100 -0.049 0.000 1.102 198 R CB -0.033 30.250 30.300 -0.029 0.000 0.978 198 R HN 0.022 nan 8.270 nan 0.000 0.436 199 P HA -0.095 nan 4.420 nan 0.000 0.229 199 P C -0.393 176.858 177.300 -0.082 0.000 1.160 199 P CA 1.146 64.190 63.100 -0.093 0.000 0.777 199 P CB 0.142 31.805 31.700 -0.063 0.000 0.814 200 N N -0.876 117.796 118.700 -0.048 0.000 2.251 200 N HA 0.278 5.018 4.740 -0.000 0.000 0.217 200 N C 0.578 176.093 175.510 0.009 0.000 1.124 200 N CA -0.473 52.567 53.050 -0.017 0.000 0.843 200 N CB -0.508 37.974 38.487 -0.009 0.000 1.024 200 N HN 0.006 nan 8.380 nan 0.000 0.501 201 A N 0.789 123.608 122.820 -0.002 0.000 2.433 201 A HA 0.296 4.616 4.320 -0.000 0.000 0.250 201 A C 0.231 177.918 177.584 0.171 0.000 1.113 201 A CA 0.027 52.102 52.037 0.065 0.000 0.794 201 A CB 0.085 19.122 19.000 0.063 0.000 1.067 201 A HN 0.290 nan 8.150 nan 0.000 0.510 202 I N 0.177 120.852 120.570 0.175 0.000 2.412 202 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 202 I C -0.346 175.860 176.117 0.149 0.000 0.987 202 I CA -0.559 60.828 61.300 0.145 0.000 1.180 202 I CB 1.161 39.150 38.000 -0.018 0.000 1.340 202 I HN 0.521 nan 8.210 nan 0.000 0.455 203 L N 7.163 128.440 121.223 0.090 0.000 2.319 203 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 203 L C -0.123 176.741 176.870 -0.011 0.000 1.099 203 L CA 0.391 55.112 54.840 -0.198 0.000 0.828 203 L CB 0.007 41.896 42.059 -0.283 0.000 1.150 203 L HN 0.511 nan 8.230 nan 0.000 0.442 204 K N 4.623 124.974 120.400 -0.083 0.000 2.318 204 K HA 0.489 4.809 4.320 -0.000 0.000 0.249 204 K C -1.426 175.153 176.600 -0.035 0.000 0.942 204 K CA -1.144 55.141 56.287 -0.003 0.000 0.808 204 K CB 2.466 34.978 32.500 0.020 0.000 1.189 204 K HN 0.373 nan 8.250 nan 0.000 0.428 205 L N 1.640 122.863 121.223 0.000 0.000 2.334 205 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 205 L C -0.248 176.649 176.870 0.045 0.000 1.075 205 L CA 0.587 55.399 54.840 -0.047 0.000 0.804 205 L CB 1.328 43.335 42.059 -0.087 0.000 1.174 205 L HN 0.874 nan 8.230 nan 0.000 0.438 206 T N -0.056 114.519 114.554 0.036 0.000 2.864 206 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 206 T C -0.744 174.037 174.700 0.134 0.000 1.082 206 T CA -0.591 61.585 62.100 0.126 0.000 1.009 206 T CB 1.270 70.207 68.868 0.115 0.000 1.234 206 T HN 0.692 nan 8.240 nan 0.000 0.526 207 D N -0.313 120.195 120.400 0.181 0.000 4.248 207 D HA -0.142 4.498 4.640 -0.000 0.000 0.248 207 D C -0.834 175.429 176.300 -0.061 0.000 1.056 207 D CA 0.127 54.215 54.000 0.146 0.000 1.191 207 D CB -1.271 39.606 40.800 0.129 0.000 0.870 207 D HN 0.539 nan 8.370 nan 0.000 0.410 208 F N 0.941 120.842 119.950 -0.083 0.000 2.663 208 F HA 0.355 4.882 4.527 -0.000 0.000 0.299 208 F C 2.249 178.026 175.800 -0.037 0.000 1.143 208 F CA 0.274 58.180 58.000 -0.158 0.000 1.387 208 F CB 0.302 39.239 39.000 -0.105 0.000 1.019 208 F HN 0.403 nan 8.300 nan 0.000 0.523 209 G N -0.384 108.506 108.800 0.150 0.000 2.462 209 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 209 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 209 G C 1.328 176.219 174.900 -0.014 0.000 1.121 209 G CA 0.910 46.074 45.100 0.107 0.000 0.758 209 G HN 0.442 nan 8.290 nan 0.000 0.559 210 F N 0.592 120.483 119.950 -0.099 0.000 2.746 210 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 210 F C 1.711 177.454 175.800 -0.095 0.000 1.095 210 F CA -0.553 57.401 58.000 -0.077 0.000 1.224 210 F CB 0.439 39.398 39.000 -0.068 0.000 1.060 210 F HN 0.133 nan 8.300 nan 0.000 0.584 211 A N 2.299 125.123 122.820 0.007 0.000 2.603 211 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 211 A C 0.249 177.881 177.584 0.079 0.000 1.035 211 A CA 0.618 52.655 52.037 -0.001 0.000 0.755 211 A CB -0.093 18.970 19.000 0.104 0.000 0.954 211 A HN 0.399 nan 8.150 nan 0.000 0.511 212 K N 2.463 122.910 120.400 0.077 0.000 2.498 212 K HA 0.336 4.656 4.320 -0.000 0.000 0.254 212 K C -0.329 176.306 176.600 0.059 0.000 0.933 212 K CA -0.622 55.703 56.287 0.062 0.000 0.806 212 K CB 1.313 33.843 32.500 0.050 0.000 1.301 212 K HN 0.816 nan 8.250 nan 0.000 0.432 213 E N 0.576 120.804 120.200 0.046 0.000 2.416 213 E HA 0.029 4.379 4.350 -0.000 0.000 0.254 213 E C -0.249 176.358 176.600 0.012 0.000 1.241 213 E CA 0.468 56.888 56.400 0.033 0.000 0.969 213 E CB 0.794 30.509 29.700 0.025 0.000 0.999 213 E HN 0.703 nan 8.360 nan 0.000 0.481 214 T N -1.882 112.671 114.554 -0.002 0.000 3.866 214 T HA 0.262 4.612 4.350 -0.000 0.000 0.241 214 T C -0.293 174.390 174.700 -0.028 0.000 1.017 214 T CA -0.705 61.380 62.100 -0.024 0.000 1.300 214 T CB -0.168 68.674 68.868 -0.044 0.000 0.968 214 T HN 0.477 nan 8.240 nan 0.000 0.595 232 P HA -0.168 nan 4.420 nan 0.000 0.220 232 P C 0.660 177.963 177.300 0.005 0.000 1.148 232 P CA 1.634 64.740 63.100 0.010 0.000 0.803 232 P CB 0.147 31.855 31.700 0.014 0.000 0.782 233 E N -0.670 119.533 120.200 0.006 0.000 2.511 233 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 233 E C 1.690 178.289 176.600 -0.002 0.000 1.066 233 E CA 0.200 56.600 56.400 0.001 0.000 0.871 233 E CB -0.617 29.085 29.700 0.005 0.000 0.863 233 E HN 0.100 nan 8.360 nan 0.000 0.520 234 V N 0.612 120.527 119.914 0.001 0.000 2.795 234 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 234 V C 1.462 177.556 176.094 -0.000 0.000 1.069 234 V CA 0.529 62.829 62.300 0.001 0.000 1.089 234 V CB -0.057 31.768 31.823 0.004 0.000 0.756 234 V HN 0.336 nan 8.190 nan 0.000 0.471 235 L N 1.390 122.614 121.223 0.001 0.000 2.762 235 L HA 0.359 4.699 4.340 -0.000 0.000 0.250 235 L C 0.794 177.662 176.870 -0.003 0.000 1.160 235 L CA 0.719 55.559 54.840 0.001 0.000 0.951 235 L CB -1.266 40.795 42.059 0.004 0.000 1.148 235 L HN 0.444 nan 8.230 nan 0.000 0.424 236 G N 0.044 108.840 108.800 -0.007 0.000 2.957 236 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.636 236 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.636 236 G C -2.193 172.695 174.900 -0.021 0.000 1.401 236 G CA -0.740 44.352 45.100 -0.013 0.000 0.941 236 G HN -0.070 nan 8.290 nan 0.000 0.610 237 P HA 0.028 nan 4.420 nan 0.000 0.207 237 P C 0.443 177.712 177.300 -0.053 0.000 0.938 237 P CA 1.621 64.698 63.100 -0.040 0.000 0.948 237 P CB 0.106 31.777 31.700 -0.048 0.000 0.643 238 E N -2.462 117.693 120.200 -0.074 0.000 7.510 238 E HA -0.039 4.311 4.350 -0.000 0.000 0.222 238 E C -0.665 175.847 176.600 -0.146 0.000 0.865 238 E CA -0.235 56.111 56.400 -0.090 0.000 1.643 238 E CB -0.343 29.319 29.700 -0.064 0.000 0.898 238 E HN 0.004 nan 8.360 nan 0.000 0.262 239 K N 2.720 123.005 120.400 -0.191 0.000 2.132 239 K HA 0.086 4.405 4.320 -0.000 0.000 0.240 239 K C 0.692 177.134 176.600 -0.262 0.000 1.036 239 K CA 0.285 56.363 56.287 -0.349 0.000 0.888 239 K CB -0.078 32.256 32.500 -0.277 0.000 1.071 239 K HN 0.515 nan 8.250 nan 0.000 0.502 240 Y N 0.432 120.714 120.300 -0.029 0.000 2.665 240 Y HA -0.114 4.436 4.550 -0.000 0.000 0.320 240 Y C 1.414 177.291 175.900 -0.038 0.000 1.204 240 Y CA -0.138 57.944 58.100 -0.031 0.000 1.315 240 Y CB -0.270 38.172 38.460 -0.029 0.000 1.033 240 Y HN 0.465 nan 8.280 nan 0.000 0.509 241 D N 1.133 121.552 120.400 0.031 0.000 2.158 241 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 241 D C 1.737 178.041 176.300 0.007 0.000 0.995 241 D CA 1.332 55.344 54.000 0.019 0.000 0.846 241 D CB 0.086 40.875 40.800 -0.018 0.000 0.941 241 D HN 0.445 nan 8.370 nan 0.000 0.456 242 K N 0.457 120.809 120.400 -0.080 0.000 2.062 242 K HA -0.061 4.258 4.320 -0.000 0.000 0.205 242 K C 2.285 178.895 176.600 0.016 0.000 1.051 242 K CA 1.094 57.262 56.287 -0.197 0.000 0.941 242 K CB -0.160 31.991 32.500 -0.583 0.000 0.719 242 K HN 0.087 nan 8.250 nan 0.000 0.440 243 S N 1.301 117.033 115.700 0.054 0.000 2.402 243 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 243 S C 2.314 176.994 174.600 0.132 0.000 1.030 243 S CA 1.389 59.653 58.200 0.107 0.000 1.003 243 S CB -1.050 62.214 63.200 0.106 0.000 0.813 243 S HN 0.402 nan 8.310 nan 0.000 0.477 244 C N 2.189 121.551 119.300 0.104 0.000 2.385 244 C HA -0.160 4.300 4.460 -0.000 0.000 0.275 244 C C 2.461 177.543 174.990 0.152 0.000 1.207 244 C CA 1.617 60.693 59.018 0.096 0.000 1.760 244 C CB -1.599 26.181 27.740 0.067 0.000 2.051 244 C HN 0.625 nan 8.230 nan 0.000 0.467 245 D N 0.014 120.507 120.400 0.156 0.000 2.097 245 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 245 D C 2.212 178.564 176.300 0.086 0.000 0.984 245 D CA 1.216 55.292 54.000 0.126 0.000 0.826 245 D CB -0.492 40.412 40.800 0.174 0.000 0.973 245 D HN 0.397 nan 8.370 nan 0.000 0.460 246 M N -0.207 119.465 119.600 0.121 0.000 2.202 246 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 246 M C 2.108 178.459 176.300 0.084 0.000 1.063 246 M CA 0.875 56.204 55.300 0.049 0.000 1.097 246 M CB -1.173 31.485 32.600 0.096 0.000 1.382 246 M HN 0.347 nan 8.290 nan 0.000 0.413 247 W N 1.464 122.756 121.300 -0.014 0.000 2.353 247 W HA -0.169 4.491 4.660 -0.000 0.000 0.319 247 W C 2.106 178.613 176.519 -0.020 0.000 1.207 247 W CA 1.878 59.219 57.345 -0.008 0.000 1.291 247 W CB -0.695 28.765 29.460 -0.001 0.000 1.159 247 W HN 0.224 nan 8.180 nan 0.000 0.478 248 S N 1.764 117.602 115.700 0.229 0.000 2.381 248 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 248 S C 1.782 176.337 174.600 -0.074 0.000 1.052 248 S CA 2.011 60.256 58.200 0.075 0.000 1.068 248 S CB -0.997 62.230 63.200 0.045 0.000 0.918 248 S HN 0.263 nan 8.310 nan 0.000 0.448 249 L N 1.539 122.697 121.223 -0.108 0.000 2.017 249 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 249 L C 2.490 179.273 176.870 -0.145 0.000 1.073 249 L CA 1.852 56.584 54.840 -0.180 0.000 0.745 249 L CB -1.240 40.615 42.059 -0.341 0.000 0.894 249 L HN 0.376 nan 8.230 nan 0.000 0.432 250 G N -1.499 107.192 108.800 -0.181 0.000 2.442 250 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 250 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 250 G C 1.522 176.283 174.900 -0.231 0.000 1.141 250 G CA 1.105 46.085 45.100 -0.200 0.000 0.763 250 G HN 0.324 nan 8.290 nan 0.000 0.554 251 V N 0.970 120.692 119.914 -0.320 0.000 2.358 251 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 251 V C 2.748 178.856 176.094 0.023 0.000 1.047 251 V CA 1.328 63.496 62.300 -0.221 0.000 1.035 251 V CB -0.357 31.357 31.823 -0.181 0.000 0.658 251 V HN 0.380 nan 8.190 nan 0.000 0.452 252 I N -0.473 120.132 120.570 0.057 0.000 2.226 252 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 252 I C 2.528 178.767 176.117 0.205 0.000 1.100 252 I CA 2.069 63.478 61.300 0.183 0.000 1.374 252 I CB -0.278 37.780 38.000 0.097 0.000 1.057 252 I HN 0.326 nan 8.210 nan 0.000 0.413 253 M N -0.319 119.361 119.600 0.135 0.000 2.159 253 M HA -0.292 4.188 4.480 -0.000 0.000 0.263 253 M C 2.417 178.798 176.300 0.134 0.000 1.063 253 M CA 1.927 57.320 55.300 0.155 0.000 1.110 253 M CB -0.241 32.443 32.600 0.139 0.000 1.374 253 M HN 0.227 nan 8.290 nan 0.000 0.411 254 Y N 1.050 121.366 120.300 0.027 0.000 2.114 254 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 254 Y C 1.896 177.784 175.900 -0.020 0.000 1.143 254 Y CA 2.237 60.388 58.100 0.085 0.000 1.135 254 Y CB -0.300 38.126 38.460 -0.055 0.000 0.980 254 Y HN 0.189 nan 8.280 nan 0.000 0.499 255 I N -0.181 120.487 120.570 0.163 0.000 2.208 255 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 255 I C 2.444 178.466 176.117 -0.159 0.000 1.097 255 I CA 1.250 62.515 61.300 -0.060 0.000 1.363 255 I CB -0.544 37.435 38.000 -0.035 0.000 1.051 255 I HN 0.314 nan 8.210 nan 0.000 0.413 256 L N 0.312 121.596 121.223 0.101 0.000 2.129 256 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 256 L C 2.381 179.297 176.870 0.077 0.000 1.087 256 L CA 1.554 56.541 54.840 0.246 0.000 0.757 256 L CB -0.257 42.018 42.059 0.359 0.000 0.896 256 L HN 0.350 nan 8.230 nan 0.000 0.434 257 L N -1.285 119.784 121.223 -0.257 0.000 2.509 257 L HA -0.097 4.243 4.340 -0.000 0.000 0.222 257 L C 1.872 178.248 176.870 -0.823 0.000 1.123 257 L CA 0.444 54.956 54.840 -0.547 0.000 0.856 257 L CB 0.066 41.610 42.059 -0.858 0.000 0.985 257 L HN 0.562 nan 8.230 nan 0.000 0.456 258 C N -4.628 114.179 119.300 -0.821 0.000 4.095 258 C HA 0.555 5.015 4.460 -0.000 0.000 0.327 258 C C 1.490 176.104 174.990 -0.626 0.000 1.811 258 C CA -0.001 58.477 59.018 -0.901 0.000 1.785 258 C CB 0.307 27.156 27.740 -1.485 0.000 3.120 258 C HN 0.552 nan 8.230 nan 0.000 0.621 259 G N 0.860 109.350 108.800 -0.517 0.000 2.176 259 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.253 259 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.253 259 G C -0.311 174.415 174.900 -0.290 0.000 0.979 259 G CA 1.046 45.905 45.100 -0.403 0.000 0.641 259 G HN 1.691 nan 8.290 nan 0.000 0.530 260 Y N -1.874 118.319 120.300 -0.179 0.000 2.588 260 Y HA 0.808 5.358 4.550 -0.000 0.000 0.343 260 Y C -2.810 173.142 175.900 0.086 0.000 1.065 260 Y CA -3.030 55.029 58.100 -0.068 0.000 1.038 260 Y CB 0.769 39.220 38.460 -0.015 0.000 1.297 260 Y HN 0.058 nan 8.280 nan 0.000 0.467 261 P HA 0.178 nan 4.420 nan 0.000 0.274 261 P C -2.284 174.911 177.300 -0.176 0.000 1.231 261 P CA -1.759 61.407 63.100 0.111 0.000 0.790 261 P CB 1.466 33.262 31.700 0.160 0.000 0.951 262 P HA 0.030 nan 4.420 nan 0.000 0.227 262 P C -0.196 176.477 177.300 -1.044 0.000 1.161 262 P CA 0.926 63.139 63.100 -1.479 0.000 0.788 262 P CB 0.203 30.444 31.700 -2.432 0.000 0.822 263 F N -0.446 119.367 119.950 -0.229 0.000 2.375 263 F HA 0.367 4.894 4.527 -0.000 0.000 0.361 263 F C 0.889 176.738 175.800 0.082 0.000 1.117 263 F CA -1.166 56.816 58.000 -0.031 0.000 1.037 263 F CB 0.934 39.958 39.000 0.039 0.000 1.192 263 F HN -0.195 nan 8.300 nan 0.000 0.452 264 Y N 0.692 121.119 120.300 0.211 0.000 2.340 264 Y HA 0.154 4.704 4.550 -0.000 0.000 0.327 264 Y C 1.402 177.375 175.900 0.121 0.000 1.321 264 Y CA -0.213 57.971 58.100 0.141 0.000 1.433 264 Y CB 1.676 40.191 38.460 0.092 0.000 1.373 264 Y HN 0.638 nan 8.280 nan 0.000 0.538 265 S N -0.032 115.830 115.700 0.270 0.000 2.877 265 S HA 0.156 4.626 4.470 -0.000 0.000 0.230 265 S C -0.296 174.329 174.600 0.042 0.000 0.999 265 S CA 0.402 58.680 58.200 0.130 0.000 0.866 265 S CB -0.231 63.034 63.200 0.109 0.000 0.819 265 S HN 0.858 nan 8.310 nan 0.000 0.607 273 P HA 0.246 nan 4.420 nan 0.000 0.229 273 P C 1.350 178.651 177.300 0.002 0.000 1.160 273 P CA 1.190 64.291 63.100 0.001 0.000 0.777 273 P CB -0.392 31.307 31.700 -0.001 0.000 0.814 274 G N -0.978 107.830 108.800 0.013 0.000 2.777 274 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.211 274 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.211 274 G C 1.352 176.275 174.900 0.037 0.000 1.149 274 G CA 0.080 45.192 45.100 0.020 0.000 0.785 274 G HN 0.197 nan 8.290 nan 0.000 0.536 275 M N -0.031 119.596 119.600 0.045 0.000 2.123 275 M HA 0.124 4.604 4.480 -0.000 0.000 0.263 275 M C 2.506 178.805 176.300 -0.002 0.000 1.069 275 M CA 1.290 56.630 55.300 0.068 0.000 1.133 275 M CB -0.120 32.535 32.600 0.092 0.000 1.356 275 M HN 0.101 nan 8.290 nan 0.000 0.415 276 K N -0.354 120.032 120.400 -0.023 0.000 2.034 276 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 276 K C 1.644 178.188 176.600 -0.094 0.000 1.051 276 K CA 2.587 58.833 56.287 -0.069 0.000 0.931 276 K CB -0.312 32.157 32.500 -0.052 0.000 0.715 276 K HN 0.518 nan 8.250 nan 0.000 0.446 277 T N -0.315 114.207 114.554 -0.054 0.000 2.904 277 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 277 T C 1.697 176.366 174.700 -0.052 0.000 1.059 277 T CA 0.794 62.863 62.100 -0.053 0.000 1.137 277 T CB -0.136 68.718 68.868 -0.025 0.000 0.879 277 T HN 0.218 nan 8.240 nan 0.000 0.467 278 R N 0.305 120.791 120.500 -0.023 0.000 2.189 278 R HA 0.233 4.573 4.340 -0.000 0.000 0.218 278 R C 2.244 178.445 176.300 -0.166 0.000 1.074 278 R CA 0.640 56.760 56.100 0.033 0.000 0.991 278 R CB -0.362 30.051 30.300 0.188 0.000 0.883 278 R HN 0.423 nan 8.270 nan 0.000 0.457 279 I N 0.420 120.736 120.570 -0.422 0.000 2.333 279 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 279 I C 2.126 177.983 176.117 -0.433 0.000 1.106 279 I CA 1.175 61.976 61.300 -0.832 0.000 1.411 279 I CB -0.056 37.599 38.000 -0.575 0.000 1.082 279 I HN 0.116 nan 8.210 nan 0.000 0.420 280 R N 0.054 120.400 120.500 -0.256 0.000 2.090 280 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 280 R C 2.105 178.342 176.300 -0.105 0.000 1.110 280 R CA 1.062 57.052 56.100 -0.183 0.000 0.973 280 R CB -0.182 30.036 30.300 -0.137 0.000 0.869 280 R HN 0.265 nan 8.270 nan 0.000 0.440 281 M N -0.543 119.017 119.600 -0.066 0.000 2.388 281 M HA 0.134 4.614 4.480 -0.000 0.000 0.265 281 M C 0.947 177.274 176.300 0.046 0.000 1.088 281 M CA 1.025 56.317 55.300 -0.012 0.000 1.134 281 M CB -0.053 32.544 32.600 -0.005 0.000 1.384 281 M HN 0.491 nan 8.290 nan 0.000 0.447 282 G N 2.054 110.925 108.800 0.118 0.000 2.203 282 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 282 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 282 G C -0.250 174.798 174.900 0.247 0.000 1.058 282 G CA -0.282 45.012 45.100 0.324 0.000 0.781 282 G HN 0.530 nan 8.290 nan 0.000 0.496 283 Q N -0.168 119.819 119.800 0.312 0.000 2.456 283 Q HA 0.562 4.902 4.340 -0.000 0.000 0.234 283 Q C -0.145 175.973 176.000 0.196 0.000 1.061 283 Q CA -0.427 55.451 55.803 0.124 0.000 0.896 283 Q CB 0.464 29.265 28.738 0.105 0.000 1.233 283 Q HN 0.785 nan 8.270 nan 0.000 0.506 284 Y N -0.954 119.286 120.300 -0.100 0.000 2.625 284 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 284 Y C -0.730 174.920 175.900 -0.418 0.000 1.123 284 Y CA -1.341 56.540 58.100 -0.366 0.000 1.046 284 Y CB 1.499 39.471 38.460 -0.815 0.000 1.299 284 Y HN 0.235 nan 8.280 nan 0.000 0.464 285 E N 0.607 120.620 120.200 -0.312 0.000 2.393 285 E HA 0.506 4.856 4.350 -0.000 0.000 0.265 285 E C -1.855 174.410 176.600 -0.559 0.000 0.941 285 E CA -1.172 55.001 56.400 -0.378 0.000 0.801 285 E CB 2.335 31.944 29.700 -0.152 0.000 1.313 285 E HN 0.602 nan 8.360 nan 0.000 0.435 286 F N 2.029 121.793 119.950 -0.310 0.000 2.366 286 F HA 0.267 4.794 4.527 -0.000 0.000 0.328 286 F C -1.950 173.639 175.800 -0.351 0.000 1.180 286 F CA -1.895 55.657 58.000 -0.747 0.000 1.232 286 F CB 0.581 39.024 39.000 -0.929 0.000 1.513 286 F HN 0.023 nan 8.300 nan 0.000 0.540 287 P HA -0.035 nan 4.420 nan 0.000 0.267 287 P C -0.350 177.102 177.300 0.253 0.000 1.200 287 P CA 0.069 63.277 63.100 0.181 0.000 0.772 287 P CB 0.807 32.657 31.700 0.250 0.000 0.855 288 N N 2.858 121.653 118.700 0.157 0.000 2.493 288 N HA 0.151 4.891 4.740 -0.000 0.000 0.275 288 N C -1.032 174.532 175.510 0.089 0.000 1.186 288 N CA -1.385 51.738 53.050 0.123 0.000 0.978 288 N CB 0.220 38.757 38.487 0.083 0.000 1.184 288 N HN 0.366 nan 8.380 nan 0.000 0.487 289 P HA -0.023 nan 4.420 nan 0.000 0.218 289 P C 0.549 177.712 177.300 -0.229 0.000 1.152 289 P CA 1.096 64.163 63.100 -0.054 0.000 0.826 289 P CB 0.482 32.157 31.700 -0.042 0.000 0.790 290 E N -0.657 119.319 120.200 -0.374 0.000 2.187 290 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 290 E C 1.211 177.593 176.600 -0.364 0.000 1.004 290 E CA 1.534 57.544 56.400 -0.650 0.000 0.813 290 E CB -0.629 28.906 29.700 -0.275 0.000 0.736 290 E HN 0.451 nan 8.360 nan 0.000 0.468 291 W N -0.507 120.697 121.300 -0.161 0.000 3.127 291 W HA 0.184 4.844 4.660 -0.000 0.000 0.344 291 W C 1.802 178.272 176.519 -0.081 0.000 1.151 291 W CA 0.263 57.537 57.345 -0.119 0.000 1.765 291 W CB 0.161 29.582 29.460 -0.066 0.000 1.085 291 W HN -0.030 nan 8.180 nan 0.000 0.596 292 S N -0.144 115.635 115.700 0.133 0.000 2.400 292 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 292 S C 1.499 176.139 174.600 0.068 0.000 1.025 292 S CA 1.589 59.845 58.200 0.093 0.000 0.993 292 S CB -0.261 62.983 63.200 0.073 0.000 0.808 292 S HN 0.368 nan 8.310 nan 0.000 0.478 293 E N 0.650 120.884 120.200 0.058 0.000 2.371 293 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 293 E C -0.323 176.283 176.600 0.010 0.000 1.012 293 E CA -0.091 56.328 56.400 0.032 0.000 0.860 293 E CB 0.247 29.967 29.700 0.033 0.000 0.811 293 E HN 0.280 nan 8.360 nan 0.000 0.502 294 V N 1.824 121.747 119.914 0.016 0.000 2.555 294 V HA 0.002 4.122 4.120 -0.000 0.000 0.286 294 V C 0.376 176.448 176.094 -0.036 0.000 1.044 294 V CA -0.258 62.034 62.300 -0.012 0.000 1.026 294 V CB 1.182 33.031 31.823 0.044 0.000 0.981 294 V HN 0.213 nan 8.190 nan 0.000 0.480 295 S N 3.120 118.784 115.700 -0.061 0.000 2.571 295 S HA -0.102 4.368 4.470 -0.000 0.000 0.298 295 S C 1.245 175.765 174.600 -0.134 0.000 1.280 295 S CA 0.572 58.725 58.200 -0.079 0.000 1.052 295 S CB 0.541 63.701 63.200 -0.066 0.000 0.799 295 S HN 0.915 nan 8.310 nan 0.000 0.501 296 E N 2.747 122.886 120.200 -0.102 0.000 2.051 296 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 296 E C 1.867 178.388 176.600 -0.131 0.000 0.991 296 E CA 2.090 58.415 56.400 -0.125 0.000 0.799 296 E CB -0.482 29.175 29.700 -0.072 0.000 0.748 296 E HN 0.881 nan 8.360 nan 0.000 0.449 297 E N -0.243 119.909 120.200 -0.080 0.000 2.164 297 E HA -0.264 4.086 4.350 -0.000 0.000 0.206 297 E C 1.923 178.453 176.600 -0.116 0.000 1.032 297 E CA 1.999 58.377 56.400 -0.037 0.000 0.832 297 E CB -0.062 29.651 29.700 0.021 0.000 0.742 297 E HN 0.273 nan 8.360 nan 0.000 0.460 298 V N 0.883 120.624 119.914 -0.289 0.000 2.283 298 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 298 V C 2.321 178.168 176.094 -0.411 0.000 1.039 298 V CA 2.051 64.029 62.300 -0.537 0.000 1.016 298 V CB -0.412 30.997 31.823 -0.689 0.000 0.650 298 V HN 0.234 nan 8.190 nan 0.000 0.449 299 K N -0.613 119.530 120.400 -0.428 0.000 2.074 299 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 299 K C 2.151 178.624 176.600 -0.211 0.000 1.048 299 K CA 1.844 57.756 56.287 -0.624 0.000 0.926 299 K CB -0.351 31.564 32.500 -0.976 0.000 0.713 299 K HN 0.242 nan 8.250 nan 0.000 0.444 300 M N 1.183 120.702 119.600 -0.134 0.000 2.117 300 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 300 M C 1.916 178.229 176.300 0.021 0.000 1.065 300 M CA 1.234 56.527 55.300 -0.011 0.000 1.114 300 M CB -0.460 32.145 32.600 0.007 0.000 1.361 300 M HN 0.122 nan 8.290 nan 0.000 0.408 301 L N 0.335 121.530 121.223 -0.046 0.000 1.970 301 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 301 L C 2.181 179.043 176.870 -0.014 0.000 1.071 301 L CA 1.923 56.720 54.840 -0.071 0.000 0.751 301 L CB -1.020 40.815 42.059 -0.374 0.000 0.889 301 L HN 0.383 nan 8.230 nan 0.000 0.432 302 I N -0.589 119.956 120.570 -0.043 0.000 2.236 302 I HA -0.377 3.793 4.170 -0.000 0.000 0.249 302 I C 2.666 178.827 176.117 0.075 0.000 1.102 302 I CA 1.570 62.893 61.300 0.038 0.000 1.365 302 I CB -0.812 37.281 38.000 0.155 0.000 1.051 302 I HN 0.404 nan 8.210 nan 0.000 0.420 303 R N 0.655 121.248 120.500 0.155 0.000 2.115 303 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 303 R C 1.754 178.146 176.300 0.154 0.000 1.100 303 R CA 1.351 57.580 56.100 0.214 0.000 0.980 303 R CB -0.203 30.232 30.300 0.224 0.000 0.875 303 R HN 0.409 nan 8.270 nan 0.000 0.445 304 N N -0.103 118.670 118.700 0.121 0.000 2.463 304 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 304 N C 1.304 176.889 175.510 0.125 0.000 1.078 304 N CA 0.405 53.530 53.050 0.126 0.000 0.902 304 N CB 0.275 38.839 38.487 0.128 0.000 0.970 304 N HN 0.127 nan 8.380 nan 0.000 0.451 305 L N -0.448 120.829 121.223 0.090 0.000 2.202 305 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 305 L C 1.053 177.945 176.870 0.038 0.000 1.083 305 L CA 0.612 55.487 54.840 0.059 0.000 0.790 305 L CB -0.040 42.015 42.059 -0.007 0.000 0.942 305 L HN 0.157 nan 8.230 nan 0.000 0.452 306 L N 0.134 121.320 121.223 -0.062 0.000 2.645 306 L HA 0.068 4.408 4.340 -0.000 0.000 0.234 306 L C 0.498 177.577 176.870 0.348 0.000 1.165 306 L CA -0.099 54.641 54.840 -0.168 0.000 0.944 306 L CB -0.426 41.318 42.059 -0.526 0.000 1.149 306 L HN 0.078 nan 8.230 nan 0.000 0.446 307 K N 0.769 121.356 120.400 0.312 0.000 2.448 307 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 307 K C 1.439 178.239 176.600 0.333 0.000 1.009 307 K CA 0.326 56.784 56.287 0.286 0.000 0.995 307 K CB 1.267 33.878 32.500 0.185 0.000 0.917 307 K HN 0.168 nan 8.250 nan 0.000 0.481 308 T N -1.463 113.227 114.554 0.228 0.000 2.985 308 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 308 T C 0.705 175.389 174.700 -0.027 0.000 1.076 308 T CA 0.309 62.462 62.100 0.087 0.000 1.135 308 T CB 0.110 69.002 68.868 0.039 0.000 0.890 308 T HN 0.435 nan 8.240 nan 0.000 0.480 309 E N 2.977 123.178 120.200 0.001 0.000 2.105 309 E HA 0.274 4.624 4.350 -0.000 0.000 0.285 309 E C -1.905 174.662 176.600 -0.055 0.000 1.055 309 E CA -3.066 53.300 56.400 -0.057 0.000 0.843 309 E CB 1.263 30.946 29.700 -0.028 0.000 1.067 309 E HN 0.036 nan 8.360 nan 0.000 0.398 310 P HA -0.203 nan 4.420 nan 0.000 0.216 310 P C 1.155 178.448 177.300 -0.012 0.000 1.150 310 P CA 1.875 64.909 63.100 -0.110 0.000 0.843 310 P CB 0.084 31.599 31.700 -0.309 0.000 0.787 311 T N -2.819 111.722 114.554 -0.021 0.000 2.985 311 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 311 T C 1.923 176.654 174.700 0.051 0.000 1.076 311 T CA 0.841 62.970 62.100 0.047 0.000 1.135 311 T CB -0.729 68.175 68.868 0.060 0.000 0.890 311 T HN 0.078 nan 8.240 nan 0.000 0.480 312 Q N 0.035 119.860 119.800 0.041 0.000 2.364 312 Q HA 0.102 4.442 4.340 -0.000 0.000 0.207 312 Q C 1.128 177.177 176.000 0.082 0.000 0.970 312 Q CA 0.242 56.080 55.803 0.058 0.000 0.888 312 Q CB 0.090 28.860 28.738 0.053 0.000 0.951 312 Q HN 0.482 nan 8.270 nan 0.000 0.469 313 R N 0.776 121.331 120.500 0.092 0.000 2.543 313 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 313 R C 0.068 176.440 176.300 0.120 0.000 1.074 313 R CA -0.184 55.989 56.100 0.121 0.000 1.076 313 R CB 0.527 30.912 30.300 0.142 0.000 0.993 313 R HN 0.125 nan 8.270 nan 0.000 0.459 314 M N 2.415 122.096 119.600 0.135 0.000 2.252 314 M HA -0.032 4.448 4.480 -0.000 0.000 0.321 314 M C 0.018 176.407 176.300 0.148 0.000 1.070 314 M CA 0.789 56.178 55.300 0.149 0.000 1.143 314 M CB 0.648 33.360 32.600 0.187 0.000 1.498 314 M HN 0.763 nan 8.290 nan 0.000 0.445 315 T N 1.454 116.099 114.554 0.153 0.000 2.943 315 T HA 0.267 4.617 4.350 -0.000 0.000 0.284 315 T C 0.820 175.632 174.700 0.188 0.000 1.015 315 T CA -0.978 61.213 62.100 0.152 0.000 1.042 315 T CB 1.089 70.033 68.868 0.126 0.000 1.055 315 T HN 0.702 nan 8.240 nan 0.000 0.500 316 I N 1.881 122.568 120.570 0.195 0.000 2.502 316 I HA -0.096 4.074 4.170 -0.000 0.000 0.258 316 I C 2.174 178.420 176.117 0.214 0.000 1.172 316 I CA 1.808 63.215 61.300 0.177 0.000 1.430 316 I CB -0.747 37.344 38.000 0.151 0.000 1.086 316 I HN 0.908 nan 8.210 nan 0.000 0.440 317 T N 0.329 114.991 114.554 0.181 0.000 2.809 317 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 317 T C 1.653 176.452 174.700 0.165 0.000 1.039 317 T CA 1.469 63.662 62.100 0.155 0.000 1.141 317 T CB -0.173 68.764 68.868 0.116 0.000 0.869 317 T HN 0.486 nan 8.240 nan 0.000 0.437 318 E N 0.593 120.895 120.200 0.170 0.000 2.118 318 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 318 E C 1.862 178.594 176.600 0.220 0.000 0.992 318 E CA 1.016 57.516 56.400 0.167 0.000 0.804 318 E CB -0.332 29.463 29.700 0.158 0.000 0.741 318 E HN 0.493 nan 8.360 nan 0.000 0.458 319 F N 1.217 121.237 119.950 0.116 0.000 2.102 319 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 319 F C 2.153 178.025 175.800 0.120 0.000 1.105 319 F CA 1.170 59.241 58.000 0.118 0.000 1.239 319 F CB 0.066 39.113 39.000 0.079 0.000 0.991 319 F HN -0.080 nan 8.300 nan 0.000 0.474 320 M N 0.136 119.892 119.600 0.259 0.000 2.557 320 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 320 M C 1.189 177.513 176.300 0.040 0.000 1.086 320 M CA 0.948 56.325 55.300 0.130 0.000 1.096 320 M CB -1.220 31.479 32.600 0.165 0.000 1.424 320 M HN 0.231 nan 8.290 nan 0.000 0.488 321 N N -1.051 117.686 118.700 0.063 0.000 2.282 321 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 321 N C 0.462 175.997 175.510 0.041 0.000 1.099 321 N CA 0.106 53.181 53.050 0.043 0.000 0.878 321 N CB 0.118 38.633 38.487 0.048 0.000 0.993 321 N HN 0.352 nan 8.380 nan 0.000 0.481 322 H N 2.634 121.668 119.070 -0.060 0.000 3.001 322 H HA 0.021 4.577 4.556 -0.000 0.000 0.334 322 H C -1.582 173.718 175.328 -0.047 0.000 1.034 322 H CA -0.679 55.336 56.048 -0.055 0.000 1.420 322 H CB 1.453 31.156 29.762 -0.099 0.000 1.405 322 H HN -0.029 nan 8.280 nan 0.000 0.593 323 P HA -0.130 nan 4.420 nan 0.000 0.217 323 P C 1.431 178.871 177.300 0.234 0.000 1.150 323 P CA 1.125 64.282 63.100 0.094 0.000 0.832 323 P CB -0.201 31.494 31.700 -0.009 0.000 0.787 324 W N -0.021 121.465 121.300 0.310 0.000 2.364 324 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 324 W C 1.510 177.973 176.519 -0.092 0.000 1.219 324 W CA 1.313 58.682 57.345 0.039 0.000 1.220 324 W CB -0.270 29.134 29.460 -0.093 0.000 1.127 324 W HN -0.172 nan 8.180 nan 0.000 0.556 325 I N -0.929 119.631 120.570 -0.018 0.000 2.685 325 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 325 I C 2.382 178.393 176.117 -0.177 0.000 1.102 325 I CA 0.776 61.934 61.300 -0.235 0.000 1.442 325 I CB -1.463 36.326 38.000 -0.352 0.000 1.194 325 I HN -0.054 nan 8.210 nan 0.000 0.448 326 M N 0.420 119.968 119.600 -0.086 0.000 2.103 326 M HA -0.255 4.225 4.480 -0.000 0.000 0.255 326 M C 0.655 176.905 176.300 -0.083 0.000 1.074 326 M CA 1.843 57.106 55.300 -0.062 0.000 1.090 326 M CB -0.685 31.899 32.600 -0.026 0.000 1.325 326 M HN 0.246 nan 8.290 nan 0.000 0.403 327 Q N -0.301 119.441 119.800 -0.098 0.000 2.788 327 Q HA 0.182 4.522 4.340 -0.000 0.000 0.278 327 Q C 0.987 176.878 176.000 -0.182 0.000 1.126 327 Q CA -0.437 55.299 55.803 -0.111 0.000 1.017 327 Q CB 0.565 29.259 28.738 -0.074 0.000 1.219 327 Q HN 0.248 nan 8.270 nan 0.000 0.503 328 S N -0.414 115.152 115.700 -0.222 0.000 2.365 328 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 328 S C 2.020 176.475 174.600 -0.241 0.000 1.039 328 S CA 2.050 60.064 58.200 -0.310 0.000 1.033 328 S CB -0.343 62.699 63.200 -0.263 0.000 0.887 328 S HN 0.784 nan 8.310 nan 0.000 0.447 329 T N 0.464 114.922 114.554 -0.159 0.000 2.977 329 T HA 0.019 4.369 4.350 -0.000 0.000 0.271 329 T C 1.279 175.916 174.700 -0.104 0.000 1.105 329 T CA 0.761 62.788 62.100 -0.120 0.000 1.116 329 T CB -0.272 68.545 68.868 -0.085 0.000 0.878 329 T HN 0.225 nan 8.240 nan 0.000 0.509 330 K N 1.144 121.481 120.400 -0.105 0.000 2.505 330 K HA 0.246 4.566 4.320 -0.000 0.000 0.192 330 K C 0.074 176.631 176.600 -0.072 0.000 1.025 330 K CA -0.016 56.227 56.287 -0.074 0.000 1.086 330 K CB 0.091 32.558 32.500 -0.055 0.000 0.840 330 K HN 0.325 nan 8.250 nan 0.000 0.514 331 V N 3.054 122.896 119.914 -0.121 0.000 2.509 331 V HA 0.146 4.266 4.120 -0.000 0.000 0.284 331 V C -2.244 173.807 176.094 -0.071 0.000 1.047 331 V CA -2.240 59.994 62.300 -0.110 0.000 0.952 331 V CB 1.282 32.938 31.823 -0.278 0.000 0.988 331 V HN 0.035 nan 8.190 nan 0.000 0.469 332 P HA -0.031 nan 4.420 nan 0.000 0.261 332 P C 0.223 177.497 177.300 -0.044 0.000 1.173 332 P CA 0.351 63.441 63.100 -0.018 0.000 0.760 332 P CB 0.249 31.957 31.700 0.013 0.000 0.783 333 Q N 0.745 120.514 119.800 -0.051 0.000 2.344 333 Q HA -0.014 4.326 4.340 -0.000 0.000 0.212 333 Q C 0.722 176.686 176.000 -0.060 0.000 0.943 333 Q CA 0.343 56.107 55.803 -0.065 0.000 0.955 333 Q CB -0.579 28.125 28.738 -0.057 0.000 1.000 333 Q HN 0.529 nan 8.270 nan 0.000 0.488 334 T N 0.966 115.492 114.554 -0.046 0.000 2.946 334 T HA 0.099 4.449 4.350 -0.000 0.000 0.312 334 T C -2.533 172.131 174.700 -0.060 0.000 1.066 334 T CA -1.072 61.004 62.100 -0.040 0.000 1.138 334 T CB 0.739 69.593 68.868 -0.024 0.000 1.014 334 T HN -0.033 nan 8.240 nan 0.000 0.544 335 P HA 0.428 nan 4.420 nan 0.000 0.288 335 P C -0.807 176.467 177.300 -0.044 0.000 1.267 335 P CA -0.826 62.240 63.100 -0.055 0.000 0.815 335 P CB 0.704 32.370 31.700 -0.057 0.000 0.989 336 L N 2.580 123.783 121.223 -0.033 0.000 2.304 336 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 336 L C 1.368 178.268 176.870 0.049 0.000 1.010 336 L CA -0.630 54.217 54.840 0.012 0.000 0.813 336 L CB -0.389 41.636 42.059 -0.058 0.000 1.315 336 L HN 0.448 nan 8.230 nan 0.000 0.445 337 H N -0.992 118.014 119.070 -0.106 0.000 2.547 337 H HA 0.050 4.606 4.556 -0.000 0.000 0.266 337 H C 1.528 176.806 175.328 -0.084 0.000 0.988 337 H CA 0.647 56.650 56.048 -0.075 0.000 1.147 337 H CB -0.138 29.583 29.762 -0.068 0.000 1.365 337 H HN 0.613 nan 8.280 nan 0.000 0.589 338 T N -0.753 113.817 114.554 0.027 0.000 2.685 338 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 338 T C 2.320 176.933 174.700 -0.144 0.000 1.034 338 T CA 1.924 63.975 62.100 -0.081 0.000 1.149 338 T CB -0.253 68.619 68.868 0.007 0.000 0.860 338 T HN 0.367 nan 8.240 nan 0.000 0.449 339 S N -0.029 115.610 115.700 -0.103 0.000 2.357 339 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 339 S C 2.167 176.702 174.600 -0.107 0.000 1.031 339 S CA 1.208 59.323 58.200 -0.142 0.000 0.982 339 S CB -0.189 62.952 63.200 -0.098 0.000 0.853 339 S HN 0.441 nan 8.310 nan 0.000 0.458 340 R N 0.497 120.959 120.500 -0.064 0.000 2.094 340 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 340 R C 2.004 178.281 176.300 -0.038 0.000 1.137 340 R CA 2.109 58.184 56.100 -0.041 0.000 0.943 340 R CB -0.607 29.678 30.300 -0.024 0.000 0.850 340 R HN 0.358 nan 8.270 nan 0.000 0.433 341 V N 1.013 120.913 119.914 -0.023 0.000 2.594 341 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 341 V C 2.151 178.177 176.094 -0.113 0.000 1.069 341 V CA 1.058 63.348 62.300 -0.016 0.000 1.082 341 V CB -0.498 31.351 31.823 0.043 0.000 0.680 341 V HN 0.291 nan 8.190 nan 0.000 0.469 342 L N -0.186 120.915 121.223 -0.203 0.000 2.095 342 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 342 L C 2.323 179.060 176.870 -0.221 0.000 1.080 342 L CA 1.711 56.345 54.840 -0.343 0.000 0.759 342 L CB -0.852 40.960 42.059 -0.411 0.000 0.914 342 L HN 0.235 nan 8.230 nan 0.000 0.439 343 K N -0.468 119.854 120.400 -0.130 0.000 2.097 343 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 343 K C 1.784 178.362 176.600 -0.036 0.000 1.049 343 K CA 1.315 57.563 56.287 -0.065 0.000 0.933 343 K CB -0.098 32.375 32.500 -0.045 0.000 0.717 343 K HN 0.240 nan 8.250 nan 0.000 0.442 344 E N 0.044 120.223 120.200 -0.036 0.000 2.511 344 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 344 E C 0.221 176.825 176.600 0.007 0.000 1.066 344 E CA 0.384 56.781 56.400 -0.006 0.000 0.871 344 E CB 0.326 30.028 29.700 0.004 0.000 0.863 344 E HN 0.134 nan 8.360 nan 0.000 0.520 345 D N -0.887 119.511 120.400 -0.003 0.000 2.497 345 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 345 D C 1.001 177.352 176.300 0.085 0.000 1.273 345 D CA -0.078 53.944 54.000 0.037 0.000 0.812 345 D CB 0.238 41.054 40.800 0.026 0.000 1.190 345 D HN -0.046 nan 8.370 nan 0.000 0.524 346 K N 0.806 121.240 120.400 0.056 0.000 2.259 346 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 346 K C 1.393 178.102 176.600 0.182 0.000 1.044 346 K CA 1.394 57.754 56.287 0.122 0.000 0.931 346 K CB 0.332 32.877 32.500 0.076 0.000 0.726 346 K HN 0.247 nan 8.250 nan 0.000 0.467 347 E N 0.059 120.340 120.200 0.134 0.000 1.997 347 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 347 E C 1.758 178.447 176.600 0.149 0.000 0.990 347 E CA 1.481 57.952 56.400 0.118 0.000 0.845 347 E CB -0.226 29.522 29.700 0.080 0.000 0.795 347 E HN 0.385 nan 8.360 nan 0.000 0.479 348 R N 1.008 121.596 120.500 0.146 0.000 2.395 348 R HA -0.092 4.248 4.340 -0.000 0.000 0.203 348 R C 0.924 177.370 176.300 0.243 0.000 1.076 348 R CA 0.317 56.510 56.100 0.154 0.000 1.059 348 R CB -0.898 29.479 30.300 0.129 0.000 0.860 348 R HN 0.288 nan 8.270 nan 0.000 0.476 349 W N 2.027 123.357 121.300 0.049 0.000 1.828 349 W HA 0.250 4.910 4.660 -0.000 0.000 0.470 349 W C -0.706 175.844 176.519 0.052 0.000 0.786 349 W CA 0.465 57.840 57.345 0.050 0.000 1.816 349 W CB -0.284 29.197 29.460 0.036 0.000 1.798 349 W HN 0.454 nan 8.180 nan 0.000 0.252 350 E N 0.000 120.135 120.200 -0.109 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 350 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440