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 3nf2_1_A DATA FIRST_RESID 38 DATA SEQUENCE DVTALLERGR TLATPVLRAA VDRLAPPMDT VAAYHFGWID AQGNPADGDG DATA SEQUENCE GKAVRPALAV LSAEVTGAAP EVGVPGAVAV ELVHNFSLLH DDLMDGDEQR DATA SEQUENCE RHRDTVWKVH GPAQAILVGD ALFALANEVL LELGTVEAGR ATRRLTKASR DATA SEQUENCE SLIDGQAQDI SYEHRDRVSV EECLEMEGNK TGALLACASS IGAVLGGADE DATA SEQUENCE RTADTLEKYG YHLGLAFQAV DDLLGIWGDP DATGKQTWSD LRQRKKSLPV DATA SEQUENCE VAALAAGGAA SERLGEILTA DAKASDFANF SEEEFAARAA LIEEAGGREW DATA SEQUENCE TADEARRQHT IAIEALDAVD MPDRVRDRFT ALADFVVV 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.264 176.300 -0.061 0.000 2.045 38 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 38 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 39 V N 1.271 121.149 119.914 -0.059 0.000 2.270 39 V HA -0.168 3.954 4.120 0.003 0.000 0.245 39 V C 2.661 178.631 176.094 -0.207 0.000 1.043 39 V CA 2.656 64.889 62.300 -0.111 0.000 1.014 39 V CB -1.138 30.652 31.823 -0.054 0.000 0.645 39 V HN 0.318 nan 8.190 nan 0.000 0.447 40 T N -1.152 113.303 114.554 -0.164 0.000 3.085 40 T HA 0.137 4.488 4.350 0.003 0.000 0.263 40 T C 1.805 176.431 174.700 -0.124 0.000 1.127 40 T CA 0.956 62.953 62.100 -0.173 0.000 1.103 40 T CB -0.156 68.652 68.868 -0.100 0.000 0.921 40 T HN 0.460 nan 8.240 nan 0.000 0.510 41 A N 1.674 124.435 122.820 -0.098 0.000 1.929 41 A HA 0.237 4.559 4.320 0.003 0.000 0.216 41 A C 2.294 179.823 177.584 -0.091 0.000 1.176 41 A CA 0.799 52.790 52.037 -0.077 0.000 0.628 41 A CB -0.701 18.264 19.000 -0.059 0.000 0.816 41 A HN 0.520 nan 8.150 nan 0.000 0.444 42 L N -0.616 120.536 121.223 -0.118 0.000 2.109 42 L HA -0.104 4.238 4.340 0.003 0.000 0.207 42 L C 2.465 179.254 176.870 -0.136 0.000 1.086 42 L CA 0.761 55.524 54.840 -0.129 0.000 0.760 42 L CB -0.502 41.466 42.059 -0.152 0.000 0.910 42 L HN 0.359 nan 8.230 nan 0.000 0.437 43 L N -0.264 120.857 121.223 -0.169 0.000 2.083 43 L HA -0.208 4.134 4.340 0.003 0.000 0.209 43 L C 2.594 179.405 176.870 -0.098 0.000 1.083 43 L CA 1.179 55.925 54.840 -0.157 0.000 0.752 43 L CB -0.475 41.449 42.059 -0.224 0.000 0.899 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 E N 0.830 120.978 120.200 -0.088 0.000 2.051 44 E HA -0.266 4.086 4.350 0.003 0.000 0.192 44 E C 2.330 178.899 176.600 -0.051 0.000 0.991 44 E CA 1.317 57.683 56.400 -0.057 0.000 0.799 44 E CB -0.153 29.516 29.700 -0.052 0.000 0.748 44 E HN 0.157 nan 8.360 nan 0.000 0.449 45 R N -0.311 120.152 120.500 -0.061 0.000 2.103 45 R HA -0.135 4.206 4.340 0.003 0.000 0.242 45 R C 2.309 178.579 176.300 -0.050 0.000 1.142 45 R CA 1.793 57.860 56.100 -0.055 0.000 0.960 45 R CB -0.787 29.475 30.300 -0.064 0.000 0.858 45 R HN 0.371 nan 8.270 nan 0.000 0.439 46 G N 0.357 109.121 108.800 -0.059 0.000 2.394 46 G HA2 -0.259 3.703 3.960 0.003 0.000 0.215 46 G HA3 -0.259 3.703 3.960 0.003 0.000 0.215 46 G C 1.545 176.428 174.900 -0.028 0.000 1.165 46 G CA 0.543 45.615 45.100 -0.048 0.000 0.784 46 G HN 0.333 nan 8.290 nan 0.000 0.535 47 R N 0.465 120.950 120.500 -0.026 0.000 2.062 47 R HA -0.101 4.240 4.340 0.003 0.000 0.231 47 R C 2.849 179.145 176.300 -0.007 0.000 1.136 47 R CA 2.203 58.300 56.100 -0.005 0.000 0.948 47 R CB -0.689 29.610 30.300 -0.002 0.000 0.845 47 R HN 0.434 nan 8.270 nan 0.000 0.430 48 T N -0.992 113.551 114.554 -0.018 0.000 2.915 48 T HA -0.046 4.306 4.350 0.003 0.000 0.269 48 T C 2.018 176.702 174.700 -0.026 0.000 1.071 48 T CA 0.949 63.035 62.100 -0.023 0.000 1.132 48 T CB -0.189 68.663 68.868 -0.027 0.000 0.878 48 T HN 0.197 nan 8.240 nan 0.000 0.479 49 L N 0.345 121.553 121.223 -0.024 0.000 2.095 49 L HA 0.205 4.547 4.340 0.003 0.000 0.204 49 L C 3.222 180.081 176.870 -0.018 0.000 1.080 49 L CA 1.201 56.027 54.840 -0.023 0.000 0.759 49 L CB -0.552 41.494 42.059 -0.022 0.000 0.914 49 L HN 0.402 nan 8.230 nan 0.000 0.439 50 A N -0.733 122.081 122.820 -0.010 0.000 1.911 50 A HA -0.067 4.255 4.320 0.003 0.000 0.212 50 A C 2.275 179.858 177.584 -0.001 0.000 1.189 50 A CA 1.324 53.361 52.037 0.001 0.000 0.639 50 A CB -0.662 18.348 19.000 0.016 0.000 0.839 50 A HN 0.291 nan 8.150 nan 0.000 0.449 51 T N 1.447 116.002 114.554 0.002 0.000 2.624 51 T HA -0.122 4.230 4.350 0.003 0.000 0.268 51 T C -0.263 174.391 174.700 -0.076 0.000 1.041 51 T CA 2.144 64.243 62.100 -0.003 0.000 1.159 51 T CB -1.360 67.522 68.868 0.023 0.000 0.863 51 T HN 0.402 nan 8.240 nan 0.000 0.434 52 P HA 0.046 nan 4.420 nan 0.000 0.219 52 P C 1.598 178.833 177.300 -0.108 0.000 1.150 52 P CA 0.443 63.465 63.100 -0.129 0.000 0.814 52 P CB -0.201 31.440 31.700 -0.099 0.000 0.787 53 V N -0.226 119.648 119.914 -0.066 0.000 2.358 53 V HA -0.188 3.934 4.120 0.003 0.000 0.246 53 V C 2.393 178.463 176.094 -0.040 0.000 1.047 53 V CA 1.411 63.684 62.300 -0.045 0.000 1.035 53 V CB -1.147 30.663 31.823 -0.023 0.000 0.658 53 V HN 0.065 nan 8.190 nan 0.000 0.452 54 L N 0.400 121.601 121.223 -0.036 0.000 2.027 54 L HA -0.166 4.175 4.340 0.003 0.000 0.206 54 L C 2.731 179.568 176.870 -0.054 0.000 1.074 54 L CA 2.018 56.844 54.840 -0.024 0.000 0.745 54 L CB -0.320 41.733 42.059 -0.009 0.000 0.898 54 L HN 0.263 nan 8.230 nan 0.000 0.433 55 R N 0.505 120.916 120.500 -0.149 0.000 2.091 55 R HA -0.171 4.171 4.340 0.003 0.000 0.238 55 R C 2.106 178.284 176.300 -0.202 0.000 1.136 55 R CA 1.855 57.743 56.100 -0.352 0.000 0.959 55 R CB -0.752 29.079 30.300 -0.782 0.000 0.856 55 R HN 0.486 nan 8.270 nan 0.000 0.437 56 A N 0.198 122.929 122.820 -0.149 0.000 1.972 56 A HA 0.018 4.340 4.320 0.003 0.000 0.219 56 A C 2.365 179.928 177.584 -0.035 0.000 1.169 56 A CA 1.556 53.540 52.037 -0.088 0.000 0.635 56 A CB -0.843 18.111 19.000 -0.077 0.000 0.810 56 A HN 0.563 nan 8.150 nan 0.000 0.446 57 A N -0.865 121.945 122.820 -0.016 0.000 1.970 57 A HA 0.134 4.456 4.320 0.003 0.000 0.216 57 A C 2.161 179.774 177.584 0.048 0.000 1.170 57 A CA 1.431 53.477 52.037 0.016 0.000 0.645 57 A CB -0.607 18.407 19.000 0.023 0.000 0.816 57 A HN 0.311 nan 8.150 nan 0.000 0.447 58 V N 0.636 120.593 119.914 0.072 0.000 2.379 58 V HA -0.186 3.936 4.120 0.003 0.000 0.245 58 V C 1.887 178.064 176.094 0.139 0.000 1.044 58 V CA 2.188 64.575 62.300 0.146 0.000 1.036 58 V CB -0.695 31.270 31.823 0.236 0.000 0.664 58 V HN 0.474 nan 8.190 nan 0.000 0.453 59 D N -0.161 120.295 120.400 0.093 0.000 2.263 59 D HA -0.102 4.540 4.640 0.003 0.000 0.208 59 D C 2.229 178.560 176.300 0.051 0.000 0.971 59 D CA 0.726 54.767 54.000 0.069 0.000 0.867 59 D CB -0.214 40.593 40.800 0.010 0.000 0.929 59 D HN 0.282 nan 8.370 nan 0.000 0.492 60 R N -0.052 120.473 120.500 0.042 0.000 2.299 60 R HA 0.127 4.469 4.340 0.003 0.000 0.197 60 R C 0.526 176.850 176.300 0.039 0.000 0.971 60 R CA -0.071 56.047 56.100 0.031 0.000 1.030 60 R CB 0.017 30.328 30.300 0.020 0.000 0.932 60 R HN 0.248 nan 8.270 nan 0.000 0.477 61 L N 1.272 122.530 121.223 0.058 0.000 2.456 61 L HA 0.114 4.455 4.340 0.003 0.000 0.272 61 L C 0.676 177.575 176.870 0.049 0.000 1.189 61 L CA -0.379 54.496 54.840 0.058 0.000 0.846 61 L CB 0.475 42.583 42.059 0.082 0.000 1.111 61 L HN 0.020 nan 8.230 nan 0.000 0.475 62 A N 4.871 127.714 122.820 0.039 0.000 2.511 62 A HA 0.312 4.634 4.320 0.003 0.000 0.242 62 A C -2.187 175.417 177.584 0.033 0.000 1.069 62 A CA -0.977 51.078 52.037 0.031 0.000 0.763 62 A CB -0.563 18.452 19.000 0.025 0.000 1.001 62 A HN 0.438 nan 8.150 nan 0.000 0.498 63 P HA 0.073 nan 4.420 nan 0.000 0.264 63 P C -1.714 175.596 177.300 0.017 0.000 1.183 63 P CA -0.470 62.643 63.100 0.023 0.000 0.763 63 P CB 0.191 31.903 31.700 0.020 0.000 0.807 64 P HA 0.149 nan 4.420 nan 0.000 0.257 64 P C 0.967 178.266 177.300 -0.002 0.000 1.281 64 P CA 0.531 63.626 63.100 -0.009 0.000 0.826 64 P CB 0.128 31.803 31.700 -0.040 0.000 1.237 65 M N 0.791 120.407 119.600 0.027 0.000 2.213 65 M HA -0.140 4.342 4.480 0.003 0.000 0.263 65 M C 1.705 178.057 176.300 0.087 0.000 1.062 65 M CA 1.983 57.315 55.300 0.053 0.000 1.105 65 M CB -0.760 31.878 32.600 0.064 0.000 1.385 65 M HN 0.028 nan 8.290 nan 0.000 0.417 66 D N -0.051 120.401 120.400 0.087 0.000 2.117 66 D HA -0.152 4.490 4.640 0.003 0.000 0.198 66 D C 1.840 178.233 176.300 0.154 0.000 0.982 66 D CA 2.222 56.298 54.000 0.126 0.000 0.828 66 D CB -1.050 39.810 40.800 0.101 0.000 0.967 66 D HN 0.428 nan 8.370 nan 0.000 0.464 67 T N -1.155 113.459 114.554 0.100 0.000 2.896 67 T HA -0.014 4.337 4.350 0.003 0.000 0.263 67 T C 2.291 177.050 174.700 0.099 0.000 1.050 67 T CA 0.991 63.154 62.100 0.105 0.000 1.140 67 T CB -0.780 68.118 68.868 0.049 0.000 0.877 67 T HN 0.046 nan 8.240 nan 0.000 0.457 68 V N 2.243 122.159 119.914 0.003 0.000 2.358 68 V HA -0.035 4.087 4.120 0.003 0.000 0.246 68 V C 3.265 179.471 176.094 0.187 0.000 1.047 68 V CA 1.558 63.850 62.300 -0.013 0.000 1.035 68 V CB -1.404 30.353 31.823 -0.111 0.000 0.658 68 V HN 0.680 nan 8.190 nan 0.000 0.452 69 A N 0.138 123.074 122.820 0.193 0.000 1.902 69 A HA -0.123 4.199 4.320 0.003 0.000 0.217 69 A C 2.449 180.223 177.584 0.318 0.000 1.181 69 A CA 2.048 54.252 52.037 0.278 0.000 0.623 69 A CB -0.817 18.382 19.000 0.332 0.000 0.818 69 A HN 0.567 nan 8.150 nan 0.000 0.443 70 A N -1.435 121.572 122.820 0.311 0.000 1.940 70 A HA -0.158 4.164 4.320 0.003 0.000 0.219 70 A C 2.137 179.808 177.584 0.145 0.000 1.176 70 A CA 1.788 54.015 52.037 0.317 0.000 0.631 70 A CB -0.827 18.440 19.000 0.445 0.000 0.814 70 A HN 0.779 nan 8.150 nan 0.000 0.446 71 Y N -0.099 120.268 120.300 0.112 0.000 2.145 71 Y HA -0.272 4.281 4.550 0.004 0.000 0.286 71 Y C 2.375 178.262 175.900 -0.022 0.000 1.145 71 Y CA 2.412 60.562 58.100 0.084 0.000 1.148 71 Y CB -0.738 37.841 38.460 0.198 0.000 0.981 71 Y HN 0.595 nan 8.280 nan 0.000 0.507 72 H N -0.682 118.303 119.070 -0.142 0.000 2.353 72 H HA -0.229 4.329 4.556 0.003 0.000 0.298 72 H C 1.457 176.418 175.328 -0.612 0.000 1.103 72 H CA 2.430 58.250 56.048 -0.380 0.000 1.293 72 H CB -0.804 28.745 29.762 -0.356 0.000 1.372 72 H HN 0.362 nan 8.280 nan 0.000 0.501 73 F N -0.450 119.062 119.950 -0.730 0.000 2.811 73 F HA 0.192 4.722 4.527 0.004 0.000 0.301 73 F C 2.097 177.294 175.800 -1.005 0.000 1.151 73 F CA 0.867 58.222 58.000 -1.076 0.000 1.412 73 F CB 0.165 38.079 39.000 -1.810 0.000 1.113 73 F HN 0.464 nan 8.300 nan 0.000 0.579 74 G N -1.071 107.381 108.800 -0.581 0.000 2.159 74 G HA2 -0.276 3.685 3.960 0.003 0.000 0.256 74 G HA3 -0.276 3.685 3.960 0.003 0.000 0.256 74 G C 0.961 175.816 174.900 -0.075 0.000 0.977 74 G CA 0.305 45.199 45.100 -0.343 0.000 0.652 74 G HN 0.343 nan 8.290 nan 0.000 0.531 75 W N 0.366 121.697 121.300 0.051 0.000 2.584 75 W HA 0.409 5.071 4.660 0.004 0.000 0.264 75 W C 1.651 178.211 176.519 0.069 0.000 1.264 75 W CA 0.944 58.324 57.345 0.058 0.000 1.306 75 W CB -0.466 29.033 29.460 0.065 0.000 1.110 75 W HN 0.601 nan 8.180 nan 0.000 0.606 76 I N -1.217 119.514 120.570 0.269 0.000 2.969 76 I HA 0.473 4.645 4.170 0.003 0.000 0.307 76 I C -0.283 175.988 176.117 0.258 0.000 1.149 76 I CA -1.156 60.287 61.300 0.239 0.000 1.008 76 I CB 2.104 40.255 38.000 0.252 0.000 1.232 76 I HN -0.273 nan 8.210 nan 0.000 0.435 77 D N 3.160 123.710 120.400 0.250 0.000 2.539 77 D HA 0.507 5.149 4.640 0.003 0.000 0.280 77 D C 1.151 177.646 176.300 0.325 0.000 1.208 77 D CA -0.144 54.036 54.000 0.301 0.000 1.088 77 D CB 0.734 41.633 40.800 0.166 0.000 1.149 77 D HN 0.669 nan 8.370 nan 0.000 0.596 78 A N -1.123 121.798 122.820 0.167 0.000 2.015 78 A HA -0.160 4.162 4.320 0.003 0.000 0.219 78 A C 1.748 179.286 177.584 -0.077 0.000 1.163 78 A CA 1.627 53.581 52.037 -0.138 0.000 0.646 78 A CB -0.926 17.969 19.000 -0.176 0.000 0.806 78 A HN 0.646 nan 8.150 nan 0.000 0.448 79 Q N -2.139 117.672 119.800 0.018 0.000 2.220 79 Q HA 0.426 4.768 4.340 0.003 0.000 0.205 79 Q C 0.810 176.853 176.000 0.072 0.000 0.865 79 Q CA 0.408 56.230 55.803 0.033 0.000 0.960 79 Q CB 0.042 28.792 28.738 0.021 0.000 1.097 79 Q HN 0.820 nan 8.270 nan 0.000 0.493 80 G N 1.227 110.094 108.800 0.113 0.000 2.157 80 G HA2 -0.210 3.752 3.960 0.003 0.000 0.248 80 G HA3 -0.210 3.752 3.960 0.003 0.000 0.248 80 G C -0.430 174.539 174.900 0.116 0.000 0.979 80 G CA -0.096 45.082 45.100 0.129 0.000 0.650 80 G HN 0.365 nan 8.290 nan 0.000 0.529 81 N N 1.280 120.043 118.700 0.105 0.000 2.508 81 N HA 0.531 5.272 4.740 0.003 0.000 0.285 81 N C -2.570 173.006 175.510 0.109 0.000 1.144 81 N CA -1.539 51.566 53.050 0.090 0.000 0.978 81 N CB 1.012 39.540 38.487 0.068 0.000 1.180 81 N HN 0.053 nan 8.380 nan 0.000 0.484 82 P HA 0.192 nan 4.420 nan 0.000 0.268 82 P C -0.957 176.405 177.300 0.104 0.000 1.208 82 P CA 0.051 63.218 63.100 0.111 0.000 0.777 82 P CB 0.580 32.330 31.700 0.082 0.000 0.875 83 A N 1.010 123.902 122.820 0.121 0.000 2.609 83 A HA 0.712 5.034 4.320 0.003 0.000 0.291 83 A C -1.513 176.134 177.584 0.105 0.000 1.096 83 A CA -0.251 51.844 52.037 0.097 0.000 0.684 83 A CB 1.351 20.403 19.000 0.088 0.000 1.282 83 A HN 0.455 nan 8.150 nan 0.000 0.412 84 D N -2.096 118.348 120.400 0.074 0.000 2.610 84 D HA 0.649 5.291 4.640 0.003 0.000 0.271 84 D C 0.312 176.638 176.300 0.044 0.000 1.174 84 D CA 0.844 54.889 54.000 0.075 0.000 0.949 84 D CB 1.900 42.741 40.800 0.068 0.000 1.430 84 D HN 1.752 nan 8.370 nan 0.000 0.467 85 G N 0.598 109.424 108.800 0.044 0.000 2.145 85 G HA2 -0.164 3.798 3.960 0.003 0.000 0.145 85 G HA3 -0.164 3.798 3.960 0.003 0.000 0.145 85 G C 0.308 175.217 174.900 0.014 0.000 1.017 85 G CA 0.640 45.755 45.100 0.026 0.000 0.682 85 G HN 0.586 nan 8.290 nan 0.000 0.504 86 D N -0.042 120.378 120.400 0.033 0.000 2.369 86 D HA 0.289 4.930 4.640 0.003 0.000 0.231 86 D C 1.733 178.055 176.300 0.037 0.000 0.967 86 D CA 0.618 54.622 54.000 0.007 0.000 0.905 86 D CB -0.656 40.158 40.800 0.025 0.000 1.044 86 D HN 0.723 nan 8.370 nan 0.000 0.487 87 G N 0.208 109.058 108.800 0.083 0.000 2.305 87 G HA2 0.366 4.328 3.960 0.003 0.000 0.281 87 G HA3 0.366 4.328 3.960 0.003 0.000 0.281 87 G C 0.692 175.631 174.900 0.066 0.000 1.085 87 G CA 0.037 45.191 45.100 0.090 0.000 1.211 87 G HN 0.353 nan 8.290 nan 0.000 0.421 88 G N 2.228 111.067 108.800 0.066 0.000 3.224 88 G HA2 0.332 4.294 3.960 0.003 0.000 0.161 88 G HA3 0.332 4.294 3.960 0.003 0.000 0.161 88 G C 0.358 175.301 174.900 0.071 0.000 1.872 88 G CA -0.466 44.672 45.100 0.064 0.000 1.012 88 G HN 0.600 nan 8.290 nan 0.000 0.504 89 K N -0.589 119.856 120.400 0.074 0.000 2.095 89 K HA 0.613 4.935 4.320 0.003 0.000 0.252 89 K C -0.216 176.400 176.600 0.026 0.000 0.977 89 K CA -0.204 56.127 56.287 0.073 0.000 0.900 89 K CB 2.013 34.580 32.500 0.113 0.000 1.060 89 K HN 0.339 nan 8.250 nan 0.000 0.449 90 A N 1.488 124.309 122.820 0.001 0.000 2.643 90 A HA 0.182 4.504 4.320 0.003 0.000 0.295 90 A C 0.896 178.440 177.584 -0.068 0.000 1.065 90 A CA -0.415 51.604 52.037 -0.031 0.000 0.986 90 A CB -0.093 18.889 19.000 -0.030 0.000 1.212 90 A HN 0.441 nan 8.150 nan 0.000 0.516 91 V N 0.431 120.296 119.914 -0.082 0.000 2.261 91 V HA -0.278 3.844 4.120 0.003 0.000 0.246 91 V C 2.650 178.677 176.094 -0.111 0.000 1.047 91 V CA 2.463 64.697 62.300 -0.110 0.000 1.015 91 V CB -0.770 30.950 31.823 -0.172 0.000 0.642 91 V HN 0.683 nan 8.190 nan 0.000 0.446 92 R N 0.518 120.944 120.500 -0.123 0.000 2.083 92 R HA -0.123 4.218 4.340 0.003 0.000 0.237 92 R C 0.094 176.368 176.300 -0.042 0.000 1.137 92 R CA 2.007 58.057 56.100 -0.083 0.000 0.951 92 R CB -1.923 28.318 30.300 -0.098 0.000 0.851 92 R HN 0.501 nan 8.270 nan 0.000 0.434 93 P HA -0.135 nan 4.420 nan 0.000 0.215 93 P C 1.078 178.352 177.300 -0.044 0.000 1.157 93 P CA 1.837 64.924 63.100 -0.022 0.000 0.863 93 P CB -0.082 31.612 31.700 -0.011 0.000 0.787 94 A N -0.163 122.614 122.820 -0.071 0.000 1.917 94 A HA -0.196 4.126 4.320 0.003 0.000 0.219 94 A C 2.239 179.742 177.584 -0.135 0.000 1.182 94 A CA 1.578 53.550 52.037 -0.107 0.000 0.633 94 A CB -1.641 17.280 19.000 -0.132 0.000 0.819 94 A HN 0.090 nan 8.150 nan 0.000 0.448 95 L N -0.575 120.585 121.223 -0.105 0.000 2.027 95 L HA -0.057 4.285 4.340 0.003 0.000 0.206 95 L C 2.883 179.736 176.870 -0.028 0.000 1.074 95 L CA 2.010 56.795 54.840 -0.091 0.000 0.745 95 L CB -1.258 40.813 42.059 0.020 0.000 0.898 95 L HN 0.400 nan 8.230 nan 0.000 0.433 96 A N -0.959 121.865 122.820 0.006 0.000 1.930 96 A HA -0.133 4.188 4.320 0.003 0.000 0.217 96 A C 2.269 179.866 177.584 0.021 0.000 1.175 96 A CA 1.966 54.026 52.037 0.039 0.000 0.627 96 A CB -0.952 18.071 19.000 0.037 0.000 0.815 96 A HN 0.380 nan 8.150 nan 0.000 0.443 97 V N -2.648 117.255 119.914 -0.019 0.000 2.453 97 V HA -0.130 3.992 4.120 0.003 0.000 0.247 97 V C 2.248 178.320 176.094 -0.038 0.000 1.048 97 V CA 1.722 64.007 62.300 -0.025 0.000 1.049 97 V CB -0.981 30.820 31.823 -0.038 0.000 0.672 97 V HN 0.257 nan 8.190 nan 0.000 0.457 98 L N 1.078 122.235 121.223 -0.109 0.000 2.042 98 L HA -0.139 4.203 4.340 0.003 0.000 0.210 98 L C 2.969 179.873 176.870 0.056 0.000 1.076 98 L CA 2.333 57.063 54.840 -0.184 0.000 0.749 98 L CB -0.771 40.909 42.059 -0.633 0.000 0.893 98 L HN 0.480 nan 8.230 nan 0.000 0.432 99 S N -1.191 114.611 115.700 0.172 0.000 2.383 99 S HA -0.223 4.249 4.470 0.003 0.000 0.229 99 S C 2.139 176.835 174.600 0.159 0.000 1.030 99 S CA 1.215 59.599 58.200 0.307 0.000 1.002 99 S CB -0.217 63.123 63.200 0.234 0.000 0.829 99 S HN 0.502 nan 8.310 nan 0.000 0.467 100 A N 0.964 123.839 122.820 0.093 0.000 1.930 100 A HA -0.062 4.260 4.320 0.003 0.000 0.217 100 A C 1.899 179.514 177.584 0.053 0.000 1.175 100 A CA 1.522 53.593 52.037 0.058 0.000 0.627 100 A CB -0.631 18.390 19.000 0.035 0.000 0.815 100 A HN 0.698 nan 8.150 nan 0.000 0.443 101 E N -0.183 120.052 120.200 0.060 0.000 2.265 101 E HA -0.100 4.252 4.350 0.003 0.000 0.196 101 E C 1.793 178.430 176.600 0.063 0.000 0.996 101 E CA 0.901 57.331 56.400 0.051 0.000 0.832 101 E CB -0.276 29.448 29.700 0.040 0.000 0.756 101 E HN 0.416 nan 8.360 nan 0.000 0.491 102 V N 1.461 121.430 119.914 0.092 0.000 2.380 102 V HA -0.288 3.834 4.120 0.003 0.000 0.251 102 V C 2.567 178.672 176.094 0.018 0.000 1.063 102 V CA 2.321 64.651 62.300 0.051 0.000 1.055 102 V CB -0.921 30.915 31.823 0.021 0.000 0.657 102 V HN 0.519 nan 8.190 nan 0.000 0.455 103 T N -3.169 111.398 114.554 0.021 0.000 3.088 103 T HA 0.310 4.662 4.350 0.003 0.000 0.259 103 T C 1.533 176.239 174.700 0.010 0.000 1.122 103 T CA 1.035 63.141 62.100 0.011 0.000 1.095 103 T CB 0.646 69.521 68.868 0.012 0.000 0.930 103 T HN 0.943 nan 8.240 nan 0.000 0.508 104 G N 1.006 109.816 108.800 0.015 0.000 2.195 104 G HA2 0.019 3.980 3.960 0.003 0.000 0.224 104 G HA3 0.019 3.980 3.960 0.003 0.000 0.224 104 G C 0.356 175.262 174.900 0.010 0.000 0.990 104 G CA -0.138 44.969 45.100 0.011 0.000 0.639 104 G HN 1.056 nan 8.290 nan 0.000 0.514 105 A N 0.402 123.229 122.820 0.013 0.000 2.386 105 A HA 0.826 5.147 4.320 0.003 0.000 0.246 105 A C 1.138 178.727 177.584 0.008 0.000 1.089 105 A CA 1.041 53.084 52.037 0.010 0.000 0.790 105 A CB 0.209 19.216 19.000 0.012 0.000 1.042 105 A HN 2.103 nan 8.150 nan 0.000 0.497 106 A N 1.348 124.171 122.820 0.004 0.000 2.407 106 A HA 0.514 4.836 4.320 0.003 0.000 0.248 106 A C -1.073 176.511 177.584 0.000 0.000 1.082 106 A CA -0.931 51.106 52.037 -0.000 0.000 0.785 106 A CB -0.355 18.643 19.000 -0.003 0.000 1.020 106 A HN 0.611 nan 8.150 nan 0.000 0.489 107 P HA -0.243 nan 4.420 nan 0.000 0.216 107 P C 0.986 178.283 177.300 -0.006 0.000 1.154 107 P CA 1.766 64.860 63.100 -0.010 0.000 0.865 107 P CB -0.034 31.653 31.700 -0.021 0.000 0.789 108 E N -0.160 120.036 120.200 -0.007 0.000 2.209 108 E HA -0.109 4.243 4.350 0.003 0.000 0.196 108 E C 2.045 178.645 176.600 0.000 0.000 0.993 108 E CA 0.952 57.349 56.400 -0.006 0.000 0.819 108 E CB -1.464 28.231 29.700 -0.008 0.000 0.745 108 E HN 0.161 nan 8.360 nan 0.000 0.477 109 V N 1.452 121.368 119.914 0.004 0.000 2.490 109 V HA -0.146 3.975 4.120 0.003 0.000 0.250 109 V C 2.318 178.421 176.094 0.014 0.000 1.061 109 V CA 1.964 64.269 62.300 0.009 0.000 1.064 109 V CB -0.779 31.050 31.823 0.010 0.000 0.670 109 V HN 0.447 nan 8.190 nan 0.000 0.461 110 G N -1.088 107.721 108.800 0.015 0.000 2.985 110 G HA2 0.004 3.966 3.960 0.003 0.000 0.209 110 G HA3 0.004 3.966 3.960 0.003 0.000 0.209 110 G C 1.447 176.358 174.900 0.019 0.000 1.165 110 G CA 0.513 45.627 45.100 0.023 0.000 0.776 110 G HN 0.348 nan 8.290 nan 0.000 0.541 111 V N 1.697 121.618 119.914 0.011 0.000 2.343 111 V HA -0.103 4.019 4.120 0.003 0.000 0.247 111 V C 0.404 176.509 176.094 0.018 0.000 1.051 111 V CA 2.029 64.335 62.300 0.010 0.000 1.036 111 V CB -0.679 31.145 31.823 0.001 0.000 0.654 111 V HN 0.237 nan 8.190 nan 0.000 0.451 112 P HA -0.140 nan 4.420 nan 0.000 0.216 112 P C 1.714 179.035 177.300 0.036 0.000 1.150 112 P CA 1.908 65.023 63.100 0.024 0.000 0.843 112 P CB -0.324 31.387 31.700 0.020 0.000 0.787 113 G N -0.029 108.793 108.800 0.038 0.000 2.418 113 G HA2 -0.228 3.733 3.960 0.003 0.000 0.217 113 G HA3 -0.228 3.733 3.960 0.003 0.000 0.217 113 G C 1.649 176.581 174.900 0.055 0.000 1.158 113 G CA 0.915 46.044 45.100 0.049 0.000 0.771 113 G HN 0.331 nan 8.290 nan 0.000 0.545 114 A N -0.056 122.791 122.820 0.044 0.000 1.969 114 A HA 0.171 4.493 4.320 0.003 0.000 0.218 114 A C 2.570 180.190 177.584 0.061 0.000 1.169 114 A CA 1.622 53.685 52.037 0.044 0.000 0.635 114 A CB -0.419 18.596 19.000 0.025 0.000 0.810 114 A HN 0.236 nan 8.150 nan 0.000 0.445 115 V N -0.267 119.683 119.914 0.059 0.000 2.323 115 V HA -0.186 3.936 4.120 0.003 0.000 0.244 115 V C 3.060 179.215 176.094 0.101 0.000 1.041 115 V CA 1.783 64.126 62.300 0.073 0.000 1.025 115 V CB -1.115 30.737 31.823 0.049 0.000 0.656 115 V HN 0.590 nan 8.190 nan 0.000 0.451 116 A N -0.269 122.605 122.820 0.090 0.000 1.908 116 A HA -0.177 4.145 4.320 0.003 0.000 0.218 116 A C 2.396 180.065 177.584 0.141 0.000 1.181 116 A CA 2.138 54.240 52.037 0.108 0.000 0.627 116 A CB -0.719 18.332 19.000 0.086 0.000 0.818 116 A HN 0.325 nan 8.150 nan 0.000 0.445 117 V N 0.163 120.152 119.914 0.124 0.000 2.343 117 V HA -0.200 3.922 4.120 0.003 0.000 0.247 117 V C 2.588 178.788 176.094 0.176 0.000 1.051 117 V CA 2.158 64.538 62.300 0.133 0.000 1.036 117 V CB -0.644 31.233 31.823 0.090 0.000 0.654 117 V HN 0.503 nan 8.190 nan 0.000 0.451 118 E N -0.087 120.219 120.200 0.176 0.000 2.106 118 E HA -0.122 4.230 4.350 0.003 0.000 0.192 118 E C 2.177 178.980 176.600 0.338 0.000 0.984 118 E CA 0.985 57.535 56.400 0.250 0.000 0.806 118 E CB -0.292 29.540 29.700 0.221 0.000 0.750 118 E HN 0.511 nan 8.360 nan 0.000 0.458 119 L N 0.027 121.420 121.223 0.283 0.000 2.027 119 L HA -0.145 4.197 4.340 0.003 0.000 0.206 119 L C 2.492 179.538 176.870 0.294 0.000 1.074 119 L CA 0.723 55.742 54.840 0.298 0.000 0.745 119 L CB -0.417 41.778 42.059 0.227 0.000 0.898 119 L HN -0.012 nan 8.230 nan 0.000 0.433 120 V N -0.574 119.511 119.914 0.285 0.000 2.343 120 V HA -0.338 3.784 4.120 0.003 0.000 0.247 120 V C 2.473 178.745 176.094 0.296 0.000 1.051 120 V CA 2.137 64.632 62.300 0.325 0.000 1.036 120 V CB -0.743 31.234 31.823 0.256 0.000 0.654 120 V HN 0.543 nan 8.190 nan 0.000 0.451 121 H N 1.079 120.237 119.070 0.147 0.000 2.319 121 H HA -0.174 4.385 4.556 0.004 0.000 0.297 121 H C 2.171 177.519 175.328 0.033 0.000 1.097 121 H CA 2.406 58.498 56.048 0.074 0.000 1.285 121 H CB -0.181 29.631 29.762 0.084 0.000 1.368 121 H HN 0.395 nan 8.280 nan 0.000 0.495 122 N N -0.406 118.274 118.700 -0.033 0.000 2.300 122 N HA -0.126 4.616 4.740 0.003 0.000 0.179 122 N C 1.931 177.284 175.510 -0.262 0.000 1.016 122 N CA 0.994 53.943 53.050 -0.168 0.000 0.876 122 N CB -0.309 38.182 38.487 0.007 0.000 0.979 122 N HN 0.463 nan 8.380 nan 0.000 0.432 123 F N 1.781 121.585 119.950 -0.245 0.000 2.126 123 F HA -0.177 4.352 4.527 0.003 0.000 0.299 123 F C 2.635 178.178 175.800 -0.428 0.000 1.096 123 F CA 1.370 59.159 58.000 -0.352 0.000 1.255 123 F CB -0.468 38.379 39.000 -0.255 0.000 0.997 123 F HN -0.124 nan 8.300 nan 0.000 0.479 124 S N 0.881 116.039 115.700 -0.904 0.000 2.368 124 S HA -0.144 4.328 4.470 0.003 0.000 0.225 124 S C 2.056 176.335 174.600 -0.535 0.000 1.030 124 S CA 1.572 59.239 58.200 -0.888 0.000 0.999 124 S CB -0.621 62.275 63.200 -0.508 0.000 0.844 124 S HN 0.515 nan 8.310 nan 0.000 0.459 125 L N 0.806 121.760 121.223 -0.447 0.000 2.017 125 L HA -0.102 4.240 4.340 0.003 0.000 0.208 125 L C 2.534 179.276 176.870 -0.214 0.000 1.073 125 L CA 1.228 55.891 54.840 -0.296 0.000 0.745 125 L CB -0.719 41.186 42.059 -0.256 0.000 0.894 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 L N -0.932 120.106 121.223 -0.307 0.000 2.013 126 L HA -0.300 4.042 4.340 0.003 0.000 0.212 126 L C 2.613 179.501 176.870 0.029 0.000 1.073 126 L CA 1.640 56.374 54.840 -0.177 0.000 0.753 126 L CB -0.699 41.204 42.059 -0.259 0.000 0.890 126 L HN 0.346 nan 8.230 nan 0.000 0.432 127 H N -1.187 117.743 119.070 -0.234 0.000 2.363 127 H HA -0.129 4.429 4.556 0.004 0.000 0.301 127 H C 1.843 177.047 175.328 -0.207 0.000 1.074 127 H CA 0.794 56.714 56.048 -0.214 0.000 1.354 127 H CB 0.198 29.782 29.762 -0.298 0.000 1.397 127 H HN 0.343 nan 8.280 nan 0.000 0.516 128 D N 0.685 121.021 120.400 -0.107 0.000 2.123 128 D HA -0.136 4.506 4.640 0.003 0.000 0.196 128 D C 1.672 177.927 176.300 -0.074 0.000 0.992 128 D CA 1.012 54.943 54.000 -0.115 0.000 0.833 128 D CB -0.387 40.330 40.800 -0.138 0.000 0.954 128 D HN 0.335 nan 8.370 nan 0.000 0.455 129 D N -0.069 120.319 120.400 -0.019 0.000 2.144 129 D HA -0.115 4.526 4.640 0.003 0.000 0.199 129 D C 2.090 178.410 176.300 0.033 0.000 0.984 129 D CA 0.312 54.365 54.000 0.089 0.000 0.834 129 D CB -0.231 40.690 40.800 0.202 0.000 0.955 129 D HN 0.139 nan 8.370 nan 0.000 0.465 130 L N 0.193 121.346 121.223 -0.117 0.000 2.044 130 L HA -0.022 4.320 4.340 0.003 0.000 0.205 130 L C 2.173 178.763 176.870 -0.468 0.000 1.075 130 L CA 1.466 55.987 54.840 -0.532 0.000 0.747 130 L CB -0.546 41.313 42.059 -0.334 0.000 0.903 130 L HN -0.036 nan 8.230 nan 0.000 0.435 131 M N -0.727 118.710 119.600 -0.271 0.000 2.149 131 M HA -0.195 4.287 4.480 0.003 0.000 0.261 131 M C 1.260 177.439 176.300 -0.202 0.000 1.064 131 M CA 1.691 56.857 55.300 -0.224 0.000 1.102 131 M CB -0.468 32.033 32.600 -0.166 0.000 1.369 131 M HN 0.236 nan 8.290 nan 0.000 0.408 132 D N -0.596 119.706 120.400 -0.163 0.000 2.348 132 D HA 0.096 4.738 4.640 0.003 0.000 0.211 132 D C 1.330 177.568 176.300 -0.103 0.000 0.998 132 D CA 0.943 54.875 54.000 -0.114 0.000 0.873 132 D CB 0.026 40.788 40.800 -0.064 0.000 0.925 132 D HN 0.494 nan 8.370 nan 0.000 0.524 133 G N 1.404 110.097 108.800 -0.179 0.000 2.160 133 G HA2 -0.246 3.715 3.960 0.003 0.000 0.251 133 G HA3 -0.246 3.715 3.960 0.003 0.000 0.251 133 G C -0.497 174.547 174.900 0.240 0.000 1.008 133 G CA -0.099 44.916 45.100 -0.142 0.000 0.724 133 G HN 0.187 nan 8.290 nan 0.000 0.514 134 D N 0.517 121.083 120.400 0.277 0.000 2.358 134 D HA 0.271 4.913 4.640 0.003 0.000 0.258 134 D C 1.399 177.957 176.300 0.429 0.000 1.223 134 D CA 0.011 54.181 54.000 0.283 0.000 0.886 134 D CB 0.743 41.639 40.800 0.159 0.000 1.120 134 D HN 0.567 nan 8.370 nan 0.000 0.482 135 E N 1.231 121.563 120.200 0.221 0.000 2.435 135 E HA -0.085 4.267 4.350 0.003 0.000 0.195 135 E C 0.368 176.872 176.600 -0.160 0.000 1.029 135 E CA 0.466 56.813 56.400 -0.088 0.000 0.865 135 E CB 0.403 30.055 29.700 -0.080 0.000 0.833 135 E HN 0.360 nan 8.360 nan 0.000 0.510 136 Q N 0.190 119.957 119.800 -0.055 0.000 2.389 136 Q HA 0.409 4.751 4.340 0.003 0.000 0.277 136 Q C -1.405 174.552 176.000 -0.072 0.000 1.082 136 Q CA -0.762 54.995 55.803 -0.076 0.000 0.810 136 Q CB 2.276 30.973 28.738 -0.068 0.000 1.374 136 Q HN -0.047 nan 8.270 nan 0.000 0.422 137 R N 1.910 122.350 120.500 -0.100 0.000 2.515 137 R HA 0.436 4.777 4.340 0.003 0.000 0.278 137 R C -0.992 175.217 176.300 -0.152 0.000 1.107 137 R CA -0.327 55.703 56.100 -0.117 0.000 0.945 137 R CB 0.906 31.158 30.300 -0.079 0.000 1.219 137 R HN 0.766 nan 8.270 nan 0.000 0.434 138 R N 4.559 124.940 120.500 -0.198 0.000 3.333 138 R HA -0.204 4.138 4.340 0.003 0.000 0.256 138 R C -0.580 175.662 176.300 -0.098 0.000 1.010 138 R CA 1.172 57.167 56.100 -0.175 0.000 0.680 138 R CB -1.932 28.317 30.300 -0.084 0.000 1.102 138 R HN 0.994 nan 8.270 nan 0.000 0.440 139 H N -3.543 115.498 119.070 -0.048 0.000 3.179 139 H HA -0.189 4.369 4.556 0.003 0.000 0.250 139 H C 0.309 175.609 175.328 -0.047 0.000 1.142 139 H CA 1.813 57.836 56.048 -0.042 0.000 1.165 139 H CB -0.740 29.001 29.762 -0.035 0.000 1.253 139 H HN 0.504 nan 8.280 nan 0.000 0.325 140 R N 1.162 121.658 120.500 -0.008 0.000 2.637 140 R HA 0.207 4.548 4.340 0.003 0.000 0.291 140 R C -0.289 175.987 176.300 -0.040 0.000 0.963 140 R CA -0.900 55.185 56.100 -0.026 0.000 0.901 140 R CB 1.344 31.587 30.300 -0.095 0.000 1.160 140 R HN -0.027 nan 8.270 nan 0.000 0.457 141 D N 1.872 122.271 120.400 -0.002 0.000 2.525 141 D HA -0.038 4.604 4.640 0.003 0.000 0.235 141 D C 0.248 176.545 176.300 -0.005 0.000 1.137 141 D CA 0.699 54.670 54.000 -0.049 0.000 0.868 141 D CB 0.802 41.559 40.800 -0.072 0.000 1.180 141 D HN 0.475 nan 8.370 nan 0.000 0.465 142 T N -1.501 112.957 114.554 -0.159 0.000 2.860 142 T HA 0.126 4.478 4.350 0.003 0.000 0.299 142 T C 1.654 176.321 174.700 -0.056 0.000 1.045 142 T CA -0.977 61.060 62.100 -0.104 0.000 1.071 142 T CB 0.896 69.658 68.868 -0.178 0.000 0.985 142 T HN 0.080 nan 8.240 nan 0.000 0.537 143 V N 1.586 121.598 119.914 0.162 0.000 2.324 143 V HA -0.183 3.938 4.120 0.003 0.000 0.250 143 V C 2.420 178.571 176.094 0.095 0.000 1.060 143 V CA 2.303 64.739 62.300 0.226 0.000 1.042 143 V CB -1.080 30.914 31.823 0.285 0.000 0.650 143 V HN 1.037 nan 8.190 nan 0.000 0.450 144 W N 0.136 121.474 121.300 0.064 0.000 2.363 144 W HA -0.116 4.543 4.660 -0.001 0.000 0.296 144 W C 2.041 178.557 176.519 -0.005 0.000 1.212 144 W CA 1.221 58.581 57.345 0.026 0.000 1.260 144 W CB -0.946 28.518 29.460 0.007 0.000 1.131 144 W HN 0.146 nan 8.180 nan 0.000 0.530 145 K N 1.114 120.994 120.400 -0.867 0.000 2.057 145 K HA -0.115 4.207 4.320 0.003 0.000 0.207 145 K C 2.070 178.434 176.600 -0.394 0.000 1.049 145 K CA 1.746 57.566 56.287 -0.778 0.000 0.931 145 K CB -0.375 31.562 32.500 -0.938 0.000 0.714 145 K HN 0.166 nan 8.250 nan 0.000 0.440 146 V N -0.110 119.555 119.914 -0.415 0.000 2.331 146 V HA -0.129 3.993 4.120 0.003 0.000 0.242 146 V C 1.722 177.492 176.094 -0.539 0.000 1.034 146 V CA 1.340 63.294 62.300 -0.576 0.000 1.027 146 V CB -0.344 30.886 31.823 -0.988 0.000 0.667 146 V HN 0.288 nan 8.190 nan 0.000 0.457 147 H N -0.231 118.753 119.070 -0.143 0.000 2.652 147 H HA 0.474 5.032 4.556 0.003 0.000 0.274 147 H C 1.029 176.362 175.328 0.009 0.000 1.021 147 H CA 0.828 56.834 56.048 -0.069 0.000 1.187 147 H CB 0.643 30.369 29.762 -0.061 0.000 1.505 147 H HN 0.498 nan 8.280 nan 0.000 0.530 148 G N 1.656 110.533 108.800 0.129 0.000 2.675 148 G HA2 -0.180 3.782 3.960 0.003 0.000 0.686 148 G HA3 -0.180 3.782 3.960 0.003 0.000 0.686 148 G C -1.967 173.062 174.900 0.215 0.000 1.215 148 G CA -0.500 44.696 45.100 0.161 0.000 0.777 148 G HN -0.067 nan 8.290 nan 0.000 0.638 149 P HA -0.119 nan 4.420 nan 0.000 0.215 149 P C 2.214 179.561 177.300 0.078 0.000 1.153 149 P CA 2.793 65.972 63.100 0.132 0.000 0.853 149 P CB -0.112 31.604 31.700 0.027 0.000 0.788 150 A N -0.024 122.835 122.820 0.065 0.000 1.883 150 A HA -0.264 4.058 4.320 0.003 0.000 0.217 150 A C 2.366 179.990 177.584 0.067 0.000 1.186 150 A CA 1.987 54.052 52.037 0.047 0.000 0.624 150 A CB -1.540 17.485 19.000 0.041 0.000 0.822 150 A HN 0.195 nan 8.150 nan 0.000 0.444 151 Q N -1.064 118.791 119.800 0.090 0.000 2.230 151 Q HA 0.067 4.408 4.340 0.003 0.000 0.202 151 Q C 2.292 178.365 176.000 0.120 0.000 0.963 151 Q CA 1.000 56.860 55.803 0.094 0.000 0.866 151 Q CB -0.292 28.498 28.738 0.086 0.000 0.931 151 Q HN 0.704 nan 8.270 nan 0.000 0.452 152 A N 0.509 123.418 122.820 0.149 0.000 1.898 152 A HA -0.161 4.161 4.320 0.003 0.000 0.216 152 A C 1.947 179.645 177.584 0.190 0.000 1.181 152 A CA 1.058 53.197 52.037 0.170 0.000 0.620 152 A CB -0.498 18.635 19.000 0.221 0.000 0.819 152 A HN 0.324 nan 8.150 nan 0.000 0.442 153 I N -0.888 119.747 120.570 0.109 0.000 2.226 153 I HA -0.230 3.942 4.170 0.003 0.000 0.245 153 I C 2.433 178.702 176.117 0.253 0.000 1.100 153 I CA 1.217 62.557 61.300 0.067 0.000 1.374 153 I CB -0.268 37.689 38.000 -0.071 0.000 1.057 153 I HN 0.390 nan 8.210 nan 0.000 0.413 154 L N 0.263 121.579 121.223 0.156 0.000 2.005 154 L HA -0.135 4.207 4.340 0.003 0.000 0.207 154 L C 2.421 179.381 176.870 0.150 0.000 1.072 154 L CA 1.755 56.676 54.840 0.136 0.000 0.744 154 L CB -0.388 41.724 42.059 0.087 0.000 0.895 154 L HN -0.035 nan 8.230 nan 0.000 0.433 155 V N 0.211 120.206 119.914 0.134 0.000 2.407 155 V HA -0.204 3.918 4.120 0.003 0.000 0.248 155 V C 2.627 178.791 176.094 0.116 0.000 1.055 155 V CA 1.666 64.034 62.300 0.112 0.000 1.049 155 V CB -1.741 30.135 31.823 0.088 0.000 0.662 155 V HN 0.652 nan 8.190 nan 0.000 0.455 156 G N 0.120 109.007 108.800 0.147 0.000 2.491 156 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 156 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 156 G C 1.243 176.244 174.900 0.169 0.000 1.180 156 G CA 1.267 46.402 45.100 0.058 0.000 0.774 156 G HN 0.499 nan 8.290 nan 0.000 0.562 157 D N 0.917 121.488 120.400 0.285 0.000 2.149 157 D HA -0.058 4.584 4.640 0.003 0.000 0.198 157 D C 2.795 179.150 176.300 0.092 0.000 0.990 157 D CA 1.298 55.422 54.000 0.207 0.000 0.839 157 D CB -0.483 40.441 40.800 0.208 0.000 0.948 157 D HN 0.334 nan 8.370 nan 0.000 0.460 158 A N 0.550 123.428 122.820 0.097 0.000 1.930 158 A HA -0.083 4.239 4.320 0.003 0.000 0.217 158 A C 2.393 180.016 177.584 0.066 0.000 1.175 158 A CA 0.731 52.807 52.037 0.065 0.000 0.627 158 A CB -0.635 18.413 19.000 0.079 0.000 0.815 158 A HN 0.197 nan 8.150 nan 0.000 0.443 159 L N -1.951 119.335 121.223 0.106 0.000 2.093 159 L HA -0.128 4.214 4.340 0.003 0.000 0.208 159 L C 2.497 179.438 176.870 0.119 0.000 1.085 159 L CA 1.302 56.226 54.840 0.140 0.000 0.755 159 L CB -0.563 41.610 42.059 0.190 0.000 0.904 159 L HN 0.472 nan 8.230 nan 0.000 0.435 160 F N 1.172 120.996 119.950 -0.210 0.000 2.146 160 F HA -0.116 4.413 4.527 0.003 0.000 0.298 160 F C 2.407 178.056 175.800 -0.251 0.000 1.096 160 F CA 0.959 58.691 58.000 -0.447 0.000 1.275 160 F CB -0.473 37.821 39.000 -1.177 0.000 1.008 160 F HN -0.023 nan 8.300 nan 0.000 0.480 161 A N 0.047 122.717 122.820 -0.251 0.000 1.930 161 A HA -0.115 4.207 4.320 0.003 0.000 0.217 161 A C 2.101 179.598 177.584 -0.145 0.000 1.175 161 A CA 1.415 53.288 52.037 -0.273 0.000 0.627 161 A CB -1.173 17.724 19.000 -0.172 0.000 0.815 161 A HN 0.418 nan 8.150 nan 0.000 0.443 162 L N -0.310 120.882 121.223 -0.052 0.000 2.131 162 L HA -0.031 4.311 4.340 0.003 0.000 0.210 162 L C 2.598 179.470 176.870 0.004 0.000 1.092 162 L CA 1.835 56.672 54.840 -0.005 0.000 0.759 162 L CB -0.665 41.421 42.059 0.044 0.000 0.903 162 L HN 0.346 nan 8.230 nan 0.000 0.435 163 A N -0.542 122.288 122.820 0.018 0.000 1.898 163 A HA -0.185 4.137 4.320 0.003 0.000 0.216 163 A C 2.073 179.661 177.584 0.007 0.000 1.181 163 A CA 1.683 53.752 52.037 0.053 0.000 0.620 163 A CB -0.666 18.414 19.000 0.133 0.000 0.819 163 A HN 0.566 nan 8.150 nan 0.000 0.442 164 N N -0.298 118.361 118.700 -0.069 0.000 2.166 164 N HA -0.159 4.582 4.740 0.003 0.000 0.186 164 N C 1.702 177.176 175.510 -0.060 0.000 1.019 164 N CA 1.605 54.601 53.050 -0.090 0.000 0.856 164 N CB -0.307 38.062 38.487 -0.197 0.000 0.993 164 N HN 0.686 nan 8.380 nan 0.000 0.426 165 E N 0.912 121.078 120.200 -0.058 0.000 2.047 165 E HA -0.049 4.303 4.350 0.003 0.000 0.191 165 E C 1.866 178.457 176.600 -0.015 0.000 0.987 165 E CA 0.589 56.967 56.400 -0.036 0.000 0.799 165 E CB -0.170 29.511 29.700 -0.032 0.000 0.752 165 E HN -0.030 nan 8.360 nan 0.000 0.449 166 V N 0.547 120.459 119.914 -0.002 0.000 2.469 166 V HA -0.251 3.871 4.120 0.003 0.000 0.251 166 V C 2.178 178.278 176.094 0.009 0.000 1.064 166 V CA 1.605 63.911 62.300 0.010 0.000 1.066 166 V CB -0.344 31.494 31.823 0.025 0.000 0.667 166 V HN 0.310 nan 8.190 nan 0.000 0.461 167 L N -1.479 119.748 121.223 0.008 0.000 2.130 167 L HA -0.006 4.336 4.340 0.003 0.000 0.200 167 L C 2.222 179.092 176.870 0.000 0.000 1.075 167 L CA 1.035 55.880 54.840 0.009 0.000 0.768 167 L CB -0.404 41.664 42.059 0.015 0.000 0.933 167 L HN 0.217 nan 8.230 nan 0.000 0.451 168 L N -0.252 120.966 121.223 -0.009 0.000 2.275 168 L HA -0.161 4.181 4.340 0.003 0.000 0.215 168 L C 2.363 179.227 176.870 -0.011 0.000 1.119 168 L CA 0.858 55.690 54.840 -0.013 0.000 0.790 168 L CB -0.463 41.582 42.059 -0.024 0.000 0.919 168 L HN 0.279 nan 8.230 nan 0.000 0.443 169 E N 0.316 120.510 120.200 -0.010 0.000 2.187 169 E HA -0.260 4.091 4.350 0.003 0.000 0.199 169 E C 2.214 178.810 176.600 -0.005 0.000 1.004 169 E CA 1.190 57.585 56.400 -0.008 0.000 0.813 169 E CB -0.172 29.524 29.700 -0.006 0.000 0.736 169 E HN 0.521 nan 8.360 nan 0.000 0.468 170 L N -0.935 120.287 121.223 -0.003 0.000 2.201 170 L HA -0.064 4.278 4.340 0.003 0.000 0.212 170 L C 1.894 178.763 176.870 -0.002 0.000 1.105 170 L CA 0.777 55.617 54.840 -0.001 0.000 0.775 170 L CB -0.375 41.685 42.059 0.002 0.000 0.913 170 L HN 0.365 nan 8.230 nan 0.000 0.440 171 G N 0.022 108.820 108.800 -0.003 0.000 2.184 171 G HA2 -0.318 3.643 3.960 0.003 0.000 0.264 171 G HA3 -0.318 3.643 3.960 0.003 0.000 0.264 171 G C 0.481 175.379 174.900 -0.002 0.000 0.975 171 G CA 0.592 45.690 45.100 -0.004 0.000 0.642 171 G HN 0.454 nan 8.290 nan 0.000 0.536 172 T N -3.049 111.505 114.554 -0.000 0.000 2.881 172 T HA 0.622 4.973 4.350 0.003 0.000 0.278 172 T C 1.434 176.135 174.700 0.002 0.000 0.982 172 T CA 0.266 62.367 62.100 0.001 0.000 0.989 172 T CB 2.058 70.927 68.868 0.002 0.000 1.058 172 T HN 0.972 nan 8.240 nan 0.000 0.529 173 V N 0.767 120.683 119.914 0.002 0.000 2.427 173 V HA -0.092 4.030 4.120 0.003 0.000 0.248 173 V C 2.394 178.491 176.094 0.006 0.000 1.051 173 V CA 2.096 64.398 62.300 0.003 0.000 1.048 173 V CB -1.005 30.820 31.823 0.003 0.000 0.666 173 V HN 0.950 nan 8.190 nan 0.000 0.456 174 E N 0.854 121.059 120.200 0.007 0.000 2.085 174 E HA -0.134 4.217 4.350 0.003 0.000 0.194 174 E C 2.245 178.852 176.600 0.013 0.000 0.994 174 E CA 1.697 58.103 56.400 0.010 0.000 0.801 174 E CB -0.649 29.058 29.700 0.011 0.000 0.743 174 E HN 0.708 nan 8.360 nan 0.000 0.453 175 A N 0.345 123.171 122.820 0.010 0.000 1.969 175 A HA -0.017 4.305 4.320 0.003 0.000 0.218 175 A C 2.372 179.962 177.584 0.009 0.000 1.169 175 A CA 1.578 53.621 52.037 0.010 0.000 0.635 175 A CB -0.951 18.053 19.000 0.006 0.000 0.810 175 A HN 0.349 nan 8.150 nan 0.000 0.445 176 G N -0.686 108.117 108.800 0.006 0.000 2.403 176 G HA2 -0.154 3.807 3.960 0.003 0.000 0.216 176 G HA3 -0.154 3.807 3.960 0.003 0.000 0.216 176 G C 1.765 176.671 174.900 0.010 0.000 1.154 176 G CA 0.743 45.846 45.100 0.005 0.000 0.784 176 G HN 0.525 nan 8.290 nan 0.000 0.538 177 R N 0.308 120.815 120.500 0.013 0.000 2.090 177 R HA 0.136 4.478 4.340 0.003 0.000 0.228 177 R C 2.956 179.271 176.300 0.024 0.000 1.110 177 R CA 1.015 57.125 56.100 0.017 0.000 0.973 177 R CB -0.219 30.090 30.300 0.015 0.000 0.869 177 R HN 0.334 nan 8.270 nan 0.000 0.440 178 A N 0.138 122.973 122.820 0.026 0.000 1.930 178 A HA -0.120 4.202 4.320 0.003 0.000 0.217 178 A C 2.019 179.627 177.584 0.039 0.000 1.175 178 A CA 1.759 53.817 52.037 0.034 0.000 0.627 178 A CB -0.609 18.411 19.000 0.033 0.000 0.815 178 A HN 0.272 nan 8.150 nan 0.000 0.443 179 T N -0.579 113.993 114.554 0.029 0.000 2.867 179 T HA -0.118 4.234 4.350 0.003 0.000 0.268 179 T C 1.999 176.721 174.700 0.037 0.000 1.057 179 T CA 1.502 63.619 62.100 0.029 0.000 1.136 179 T CB -0.207 68.665 68.868 0.007 0.000 0.874 179 T HN 0.581 nan 8.240 nan 0.000 0.466 180 R N 1.302 121.821 120.500 0.032 0.000 2.091 180 R HA -0.035 4.307 4.340 0.003 0.000 0.238 180 R C 2.447 178.776 176.300 0.048 0.000 1.136 180 R CA 1.271 57.392 56.100 0.035 0.000 0.959 180 R CB -0.082 30.234 30.300 0.026 0.000 0.856 180 R HN 0.153 nan 8.270 nan 0.000 0.437 181 R N 0.130 120.660 120.500 0.050 0.000 2.090 181 R HA -0.082 4.260 4.340 0.003 0.000 0.228 181 R C 2.238 178.585 176.300 0.078 0.000 1.110 181 R CA 1.001 57.136 56.100 0.060 0.000 0.973 181 R CB -0.827 29.508 30.300 0.058 0.000 0.869 181 R HN 0.277 nan 8.270 nan 0.000 0.440 182 L N 0.957 122.231 121.223 0.085 0.000 2.056 182 L HA -0.103 4.238 4.340 0.003 0.000 0.207 182 L C 1.977 178.932 176.870 0.142 0.000 1.078 182 L CA 1.765 56.673 54.840 0.114 0.000 0.749 182 L CB -0.568 41.561 42.059 0.115 0.000 0.901 182 L HN 0.089 nan 8.230 nan 0.000 0.433 183 T N -0.695 113.934 114.554 0.125 0.000 2.746 183 T HA -0.238 4.114 4.350 0.003 0.000 0.267 183 T C 1.864 176.637 174.700 0.121 0.000 1.039 183 T CA 1.676 63.862 62.100 0.144 0.000 1.142 183 T CB -0.203 68.724 68.868 0.097 0.000 0.866 183 T HN 0.322 nan 8.240 nan 0.000 0.444 184 K N 1.205 121.659 120.400 0.091 0.000 2.032 184 K HA -0.054 4.268 4.320 0.003 0.000 0.209 184 K C 2.484 179.135 176.600 0.085 0.000 1.048 184 K CA 1.334 57.667 56.287 0.075 0.000 0.927 184 K CB -0.333 32.202 32.500 0.057 0.000 0.712 184 K HN 0.282 nan 8.250 nan 0.000 0.441 185 A N 0.782 123.659 122.820 0.096 0.000 1.969 185 A HA -0.137 4.185 4.320 0.003 0.000 0.218 185 A C 2.115 179.756 177.584 0.095 0.000 1.169 185 A CA 1.998 54.096 52.037 0.101 0.000 0.635 185 A CB -0.613 18.451 19.000 0.107 0.000 0.810 185 A HN 0.588 nan 8.150 nan 0.000 0.445 186 S N -0.218 115.545 115.700 0.105 0.000 2.377 186 S HA -0.100 4.372 4.470 0.003 0.000 0.223 186 S C 1.993 176.629 174.600 0.060 0.000 1.030 186 S CA 0.799 59.040 58.200 0.068 0.000 0.970 186 S CB -0.460 62.780 63.200 0.066 0.000 0.830 186 S HN 0.582 nan 8.310 nan 0.000 0.473 187 R N 1.254 121.809 120.500 0.091 0.000 2.096 187 R HA 0.046 4.387 4.340 0.003 0.000 0.235 187 R C 2.580 178.915 176.300 0.058 0.000 1.127 187 R CA 1.404 57.551 56.100 0.079 0.000 0.968 187 R CB -0.718 29.630 30.300 0.081 0.000 0.861 187 R HN 0.450 nan 8.270 nan 0.000 0.440 188 S N 1.354 117.092 115.700 0.063 0.000 2.355 188 S HA -0.050 4.422 4.470 0.003 0.000 0.222 188 S C 2.048 176.675 174.600 0.045 0.000 1.031 188 S CA 0.908 59.147 58.200 0.064 0.000 0.993 188 S CB -0.151 63.104 63.200 0.091 0.000 0.859 188 S HN 0.185 nan 8.310 nan 0.000 0.453 189 L N 0.931 122.175 121.223 0.034 0.000 2.079 189 L HA -0.129 4.212 4.340 0.003 0.000 0.210 189 L C 2.123 178.972 176.870 -0.035 0.000 1.081 189 L CA 1.103 55.942 54.840 -0.003 0.000 0.752 189 L CB -0.550 41.497 42.059 -0.020 0.000 0.896 189 L HN 0.306 nan 8.230 nan 0.000 0.433 190 I N -0.466 120.093 120.570 -0.019 0.000 2.226 190 I HA -0.292 3.880 4.170 0.003 0.000 0.245 190 I C 2.088 178.192 176.117 -0.021 0.000 1.100 190 I CA 1.167 62.455 61.300 -0.020 0.000 1.374 190 I CB -0.393 37.624 38.000 0.028 0.000 1.057 190 I HN 0.233 nan 8.210 nan 0.000 0.413 191 D N 0.958 121.357 120.400 -0.002 0.000 2.123 191 D HA -0.159 4.483 4.640 0.003 0.000 0.196 191 D C 2.224 178.509 176.300 -0.025 0.000 0.992 191 D CA 1.668 55.663 54.000 -0.007 0.000 0.833 191 D CB -0.632 40.178 40.800 0.017 0.000 0.954 191 D HN 0.410 nan 8.370 nan 0.000 0.455 192 G N 0.261 109.053 108.800 -0.012 0.000 2.418 192 G HA2 -0.307 3.654 3.960 0.003 0.000 0.217 192 G HA3 -0.307 3.654 3.960 0.003 0.000 0.217 192 G C 1.634 176.505 174.900 -0.048 0.000 1.158 192 G CA 0.822 45.915 45.100 -0.013 0.000 0.771 192 G HN 0.224 nan 8.290 nan 0.000 0.545 193 Q N 0.787 120.549 119.800 -0.064 0.000 2.124 193 Q HA 0.131 4.473 4.340 0.003 0.000 0.202 193 Q C 2.646 178.582 176.000 -0.107 0.000 0.977 193 Q CA 1.843 57.594 55.803 -0.087 0.000 0.850 193 Q CB -0.623 28.055 28.738 -0.100 0.000 0.901 193 Q HN 0.364 nan 8.270 nan 0.000 0.429 194 A N 0.060 122.818 122.820 -0.102 0.000 1.902 194 A HA -0.269 4.053 4.320 0.003 0.000 0.217 194 A C 2.039 179.496 177.584 -0.213 0.000 1.181 194 A CA 1.738 53.700 52.037 -0.126 0.000 0.623 194 A CB -0.631 18.314 19.000 -0.091 0.000 0.818 194 A HN 0.557 nan 8.150 nan 0.000 0.443 195 Q N -0.613 119.045 119.800 -0.238 0.000 2.096 195 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 195 Q C 1.950 177.640 176.000 -0.517 0.000 0.982 195 Q CA 1.580 57.102 55.803 -0.467 0.000 0.850 195 Q CB -0.226 28.372 28.738 -0.234 0.000 0.901 195 Q HN 0.756 nan 8.270 nan 0.000 0.422 196 D N 0.611 120.885 120.400 -0.210 0.000 2.092 196 D HA -0.185 4.457 4.640 0.003 0.000 0.193 196 D C 1.844 178.059 176.300 -0.143 0.000 0.994 196 D CA 1.214 55.150 54.000 -0.107 0.000 0.828 196 D CB -0.024 40.736 40.800 -0.068 0.000 0.963 196 D HN 0.225 nan 8.370 nan 0.000 0.450 197 I N 0.492 120.964 120.570 -0.163 0.000 2.208 197 I HA -0.255 3.917 4.170 0.003 0.000 0.245 197 I C 2.713 178.733 176.117 -0.163 0.000 1.097 197 I CA 0.884 62.092 61.300 -0.153 0.000 1.363 197 I CB -0.376 37.546 38.000 -0.131 0.000 1.051 197 I HN -0.014 nan 8.210 nan 0.000 0.413 198 S N -0.231 115.319 115.700 -0.251 0.000 2.419 198 S HA -0.153 4.319 4.470 0.003 0.000 0.233 198 S C 1.614 176.133 174.600 -0.135 0.000 1.016 198 S CA 1.276 59.324 58.200 -0.254 0.000 0.974 198 S CB -0.178 62.772 63.200 -0.416 0.000 0.786 198 S HN 0.435 nan 8.310 nan 0.000 0.492 199 Y N 1.503 121.780 120.300 -0.038 0.000 2.458 199 Y HA 0.305 4.856 4.550 0.003 0.000 0.256 199 Y C 1.954 177.812 175.900 -0.068 0.000 1.159 199 Y CA -0.363 57.715 58.100 -0.036 0.000 1.261 199 Y CB -0.649 37.793 38.460 -0.030 0.000 1.119 199 Y HN 0.524 nan 8.280 nan 0.000 0.524 200 E N -0.424 119.764 120.200 -0.019 0.000 2.265 200 E HA -0.210 4.141 4.350 0.003 0.000 0.196 200 E C 0.484 176.922 176.600 -0.269 0.000 0.996 200 E CA 1.717 58.012 56.400 -0.174 0.000 0.832 200 E CB -0.385 29.138 29.700 -0.294 0.000 0.756 200 E HN 0.591 nan 8.360 nan 0.000 0.491 201 H N -0.274 118.804 119.070 0.013 0.000 2.705 201 H HA 0.246 4.803 4.556 0.002 0.000 0.269 201 H C 0.051 175.381 175.328 0.005 0.000 0.998 201 H CA -0.665 55.381 56.048 -0.005 0.000 1.193 201 H CB 0.510 30.264 29.762 -0.012 0.000 1.485 201 H HN -0.095 nan 8.280 nan 0.000 0.521 202 R N 1.437 122.006 120.500 0.116 0.000 2.590 202 R HA -0.031 4.310 4.340 0.003 0.000 0.274 202 R C -0.019 176.300 176.300 0.031 0.000 1.061 202 R CA 0.152 56.295 56.100 0.071 0.000 1.081 202 R CB 0.628 30.967 30.300 0.065 0.000 0.984 202 R HN 0.365 nan 8.270 nan 0.000 0.448 203 D N 1.697 122.106 120.400 0.015 0.000 2.249 203 D HA -0.029 4.612 4.640 0.003 0.000 0.205 203 D C 0.560 176.850 176.300 -0.017 0.000 0.962 203 D CA 1.096 55.097 54.000 0.002 0.000 0.860 203 D CB 0.455 41.257 40.800 0.002 0.000 0.955 203 D HN 0.470 nan 8.370 nan 0.000 0.505 204 R N -0.659 119.822 120.500 -0.033 0.000 2.698 204 R HA 0.661 5.003 4.340 0.003 0.000 0.275 204 R C -1.419 174.815 176.300 -0.110 0.000 1.001 204 R CA -0.797 55.266 56.100 -0.062 0.000 0.896 204 R CB 1.820 32.086 30.300 -0.057 0.000 1.218 204 R HN -0.274 nan 8.270 nan 0.000 0.462 205 V N 1.488 121.310 119.914 -0.153 0.000 2.735 205 V HA 0.363 4.485 4.120 0.003 0.000 0.310 205 V C 0.229 176.193 176.094 -0.216 0.000 1.061 205 V CA -0.748 61.388 62.300 -0.273 0.000 0.913 205 V CB 2.119 33.746 31.823 -0.327 0.000 1.005 205 V HN 1.026 nan 8.190 nan 0.000 0.428 206 S N 3.201 118.764 115.700 -0.229 0.000 2.614 206 S HA 0.307 4.779 4.470 0.003 0.000 0.265 206 S C 1.096 175.607 174.600 -0.149 0.000 1.303 206 S CA -0.271 57.832 58.200 -0.161 0.000 1.000 206 S CB 1.480 64.606 63.200 -0.123 0.000 0.935 206 S HN 0.409 nan 8.310 nan 0.000 0.551 207 V N 1.385 121.211 119.914 -0.146 0.000 2.295 207 V HA -0.130 3.992 4.120 0.003 0.000 0.246 207 V C 2.825 178.899 176.094 -0.034 0.000 1.049 207 V CA 2.456 64.671 62.300 -0.141 0.000 1.024 207 V CB -1.292 30.368 31.823 -0.272 0.000 0.648 207 V HN 0.982 nan 8.190 nan 0.000 0.447 208 E N 0.193 120.381 120.200 -0.019 0.000 2.085 208 E HA -0.236 4.116 4.350 0.003 0.000 0.194 208 E C 2.192 178.813 176.600 0.035 0.000 0.994 208 E CA 1.653 58.073 56.400 0.032 0.000 0.801 208 E CB -0.171 29.545 29.700 0.028 0.000 0.743 208 E HN 0.666 nan 8.360 nan 0.000 0.453 209 E N -0.784 119.404 120.200 -0.021 0.000 2.106 209 E HA -0.187 4.164 4.350 0.003 0.000 0.192 209 E C 2.168 178.788 176.600 0.033 0.000 0.984 209 E CA 0.995 57.384 56.400 -0.020 0.000 0.806 209 E CB -0.200 29.339 29.700 -0.268 0.000 0.750 209 E HN 0.335 nan 8.360 nan 0.000 0.458 210 C N 0.524 119.817 119.300 -0.011 0.000 2.446 210 C HA -0.042 4.420 4.460 0.003 0.000 0.277 210 C C 2.472 177.512 174.990 0.083 0.000 1.275 210 C CA 0.399 59.439 59.018 0.036 0.000 1.727 210 C CB -0.909 26.837 27.740 0.010 0.000 2.010 210 C HN 0.375 nan 8.230 nan 0.000 0.486 211 L N 1.011 122.292 121.223 0.097 0.000 2.017 211 L HA -0.146 4.196 4.340 0.003 0.000 0.208 211 L C 2.767 179.703 176.870 0.111 0.000 1.073 211 L CA 2.382 57.294 54.840 0.119 0.000 0.745 211 L CB -0.860 41.292 42.059 0.155 0.000 0.894 211 L HN 0.555 nan 8.230 nan 0.000 0.432 212 E N 0.088 120.362 120.200 0.123 0.000 2.150 212 E HA -0.291 4.061 4.350 0.003 0.000 0.193 212 E C 2.237 178.912 176.600 0.126 0.000 0.985 212 E CA 1.222 57.705 56.400 0.138 0.000 0.814 212 E CB -0.353 29.426 29.700 0.132 0.000 0.752 212 E HN 0.448 nan 8.360 nan 0.000 0.466 213 M N 0.844 120.522 119.600 0.130 0.000 2.086 213 M HA -0.164 4.318 4.480 0.003 0.000 0.261 213 M C 1.906 178.247 176.300 0.068 0.000 1.067 213 M CA 1.848 57.217 55.300 0.114 0.000 1.116 213 M CB 0.095 32.795 32.600 0.167 0.000 1.348 213 M HN 0.076 nan 8.290 nan 0.000 0.407 214 E N -0.465 119.768 120.200 0.056 0.000 2.150 214 E HA -0.104 4.248 4.350 0.003 0.000 0.193 214 E C 1.921 178.491 176.600 -0.049 0.000 0.985 214 E CA 0.943 57.352 56.400 0.015 0.000 0.814 214 E CB -0.261 29.452 29.700 0.022 0.000 0.752 214 E HN 0.753 nan 8.360 nan 0.000 0.466 215 G N 1.498 110.261 108.800 -0.062 0.000 2.402 215 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 215 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 215 G C 1.494 176.375 174.900 -0.030 0.000 1.162 215 G CA 0.515 45.487 45.100 -0.213 0.000 0.777 215 G HN 0.119 nan 8.290 nan 0.000 0.539 216 N N 0.665 119.413 118.700 0.079 0.000 2.106 216 N HA -0.037 4.705 4.740 0.003 0.000 0.188 216 N C 2.174 177.711 175.510 0.045 0.000 1.029 216 N CA 0.891 53.995 53.050 0.090 0.000 0.848 216 N CB -0.244 38.288 38.487 0.076 0.000 1.007 216 N HN 0.327 nan 8.380 nan 0.000 0.423 217 K N -0.351 120.063 120.400 0.023 0.000 2.057 217 K HA 0.015 4.337 4.320 0.003 0.000 0.206 217 K C 1.323 177.940 176.600 0.029 0.000 1.050 217 K CA 1.270 57.569 56.287 0.020 0.000 0.935 217 K CB 0.127 32.639 32.500 0.019 0.000 0.715 217 K HN 0.172 nan 8.250 nan 0.000 0.439 218 T N -1.444 113.113 114.554 0.004 0.000 3.075 218 T HA 0.055 4.407 4.350 0.003 0.000 0.251 218 T C 1.730 176.398 174.700 -0.054 0.000 0.979 218 T CA 0.424 62.537 62.100 0.022 0.000 1.033 218 T CB 0.308 69.227 68.868 0.086 0.000 1.104 218 T HN 0.309 nan 8.240 nan 0.000 0.473 219 G N 1.562 110.245 108.800 -0.195 0.000 2.418 219 G HA2 -0.037 3.925 3.960 0.003 0.000 0.217 219 G HA3 -0.037 3.925 3.960 0.003 0.000 0.217 219 G C 1.767 176.606 174.900 -0.101 0.000 1.158 219 G CA 1.043 45.904 45.100 -0.399 0.000 0.771 219 G HN 0.545 nan 8.290 nan 0.000 0.545 220 A N 0.190 123.050 122.820 0.065 0.000 1.933 220 A HA 0.085 4.407 4.320 0.003 0.000 0.218 220 A C 2.321 179.980 177.584 0.126 0.000 1.175 220 A CA 1.612 53.770 52.037 0.202 0.000 0.628 220 A CB -0.340 18.769 19.000 0.181 0.000 0.814 220 A HN 0.414 nan 8.150 nan 0.000 0.444 221 L N -0.863 120.406 121.223 0.077 0.000 2.179 221 L HA 0.128 4.470 4.340 0.003 0.000 0.208 221 L C 2.102 178.997 176.870 0.042 0.000 1.096 221 L CA 1.179 56.060 54.840 0.068 0.000 0.779 221 L CB -0.307 41.794 42.059 0.070 0.000 0.922 221 L HN 0.355 nan 8.230 nan 0.000 0.443 222 L N -0.966 120.261 121.223 0.007 0.000 2.156 222 L HA -0.075 4.267 4.340 0.003 0.000 0.208 222 L C 2.595 179.495 176.870 0.050 0.000 1.095 222 L CA 0.928 55.759 54.840 -0.016 0.000 0.770 222 L CB -0.686 41.316 42.059 -0.095 0.000 0.914 222 L HN 0.318 nan 8.230 nan 0.000 0.439 223 A N -0.928 121.944 122.820 0.088 0.000 1.902 223 A HA -0.289 4.033 4.320 0.003 0.000 0.217 223 A C 2.486 180.148 177.584 0.130 0.000 1.181 223 A CA 1.886 54.008 52.037 0.141 0.000 0.623 223 A CB -1.300 17.822 19.000 0.203 0.000 0.818 223 A HN 0.567 nan 8.150 nan 0.000 0.443 224 C N -0.751 118.616 119.300 0.112 0.000 2.453 224 C HA 0.121 4.583 4.460 0.003 0.000 0.277 224 C C 3.176 178.228 174.990 0.103 0.000 1.262 224 C CA 1.214 60.293 59.018 0.102 0.000 1.718 224 C CB -1.321 26.477 27.740 0.097 0.000 2.031 224 C HN 0.677 nan 8.230 nan 0.000 0.480 225 A N -0.115 122.761 122.820 0.094 0.000 1.940 225 A HA -0.122 4.200 4.320 0.003 0.000 0.219 225 A C 2.355 180.025 177.584 0.143 0.000 1.176 225 A CA 2.345 54.437 52.037 0.091 0.000 0.631 225 A CB -0.918 18.112 19.000 0.050 0.000 0.814 225 A HN 0.642 nan 8.150 nan 0.000 0.446 226 S N -0.268 115.552 115.700 0.200 0.000 2.453 226 S HA -0.074 4.397 4.470 0.003 0.000 0.231 226 S C 2.014 176.767 174.600 0.255 0.000 1.005 226 S CA 1.474 59.878 58.200 0.339 0.000 0.949 226 S CB -0.154 63.323 63.200 0.460 0.000 0.774 226 S HN 0.893 nan 8.310 nan 0.000 0.510 227 S N -0.214 115.584 115.700 0.164 0.000 2.526 227 S HA 0.310 4.782 4.470 0.003 0.000 0.220 227 S C 1.462 176.115 174.600 0.089 0.000 1.017 227 S CA -0.411 57.854 58.200 0.109 0.000 0.930 227 S CB -0.298 62.953 63.200 0.085 0.000 0.856 227 S HN 0.426 nan 8.310 nan 0.000 0.497 228 I N 2.326 122.953 120.570 0.094 0.000 2.286 228 I HA 0.046 4.218 4.170 0.003 0.000 0.245 228 I C 2.429 178.585 176.117 0.065 0.000 1.104 228 I CA 1.332 62.677 61.300 0.073 0.000 1.397 228 I CB -0.645 37.399 38.000 0.073 0.000 1.072 228 I HN 0.454 nan 8.210 nan 0.000 0.417 229 G N 0.285 109.129 108.800 0.074 0.000 2.440 229 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 229 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 229 G C 1.723 176.657 174.900 0.057 0.000 1.154 229 G CA 0.814 45.952 45.100 0.063 0.000 0.767 229 G HN 0.553 nan 8.290 nan 0.000 0.552 230 A N 0.079 122.938 122.820 0.066 0.000 1.898 230 A HA 0.097 4.419 4.320 0.003 0.000 0.216 230 A C 2.599 180.202 177.584 0.032 0.000 1.181 230 A CA 1.774 53.838 52.037 0.046 0.000 0.620 230 A CB -0.622 18.401 19.000 0.038 0.000 0.819 230 A HN 0.267 nan 8.150 nan 0.000 0.442 231 V N 0.153 120.088 119.914 0.035 0.000 2.407 231 V HA -0.250 3.872 4.120 0.003 0.000 0.248 231 V C 2.487 178.596 176.094 0.025 0.000 1.055 231 V CA 1.886 64.203 62.300 0.028 0.000 1.049 231 V CB -0.731 31.112 31.823 0.032 0.000 0.662 231 V HN 0.562 nan 8.190 nan 0.000 0.455 232 L N 0.343 121.584 121.223 0.029 0.000 2.217 232 L HA -0.002 4.340 4.340 0.003 0.000 0.211 232 L C 2.261 179.142 176.870 0.019 0.000 1.107 232 L CA 1.347 56.201 54.840 0.023 0.000 0.783 232 L CB -0.654 41.421 42.059 0.026 0.000 0.919 232 L HN 0.477 nan 8.230 nan 0.000 0.442 233 G N -1.586 107.227 108.800 0.021 0.000 3.141 233 G HA2 0.303 4.265 3.960 0.003 0.000 0.218 233 G HA3 0.303 4.265 3.960 0.003 0.000 0.218 233 G C 1.156 176.064 174.900 0.013 0.000 1.170 233 G CA 0.474 45.584 45.100 0.017 0.000 0.769 233 G HN 0.463 nan 8.290 nan 0.000 0.546 234 G N -1.215 107.592 108.800 0.012 0.000 2.176 234 G HA2 0.120 4.082 3.960 0.003 0.000 0.232 234 G HA3 0.120 4.082 3.960 0.003 0.000 0.232 234 G C 0.627 175.531 174.900 0.007 0.000 0.986 234 G CA 0.129 45.234 45.100 0.008 0.000 0.643 234 G HN 1.337 nan 8.290 nan 0.000 0.522 235 A N 0.979 123.804 122.820 0.008 0.000 2.531 235 A HA 0.463 4.785 4.320 0.003 0.000 0.236 235 A C 0.913 178.498 177.584 0.003 0.000 1.062 235 A CA 0.745 52.784 52.037 0.003 0.000 0.760 235 A CB 0.185 19.186 19.000 0.002 0.000 0.995 235 A HN 0.933 nan 8.150 nan 0.000 0.501 236 D N 1.279 121.679 120.400 -0.001 0.000 2.377 236 D HA 0.036 4.678 4.640 0.003 0.000 0.245 236 D C 0.516 176.816 176.300 0.001 0.000 1.196 236 D CA -0.241 53.759 54.000 0.000 0.000 0.962 236 D CB 0.556 41.355 40.800 -0.002 0.000 1.127 236 D HN 0.484 nan 8.370 nan 0.000 0.471 237 E N -0.411 119.790 120.200 0.002 0.000 2.204 237 E HA -0.138 4.214 4.350 0.003 0.000 0.195 237 E C 2.101 178.702 176.600 0.002 0.000 0.990 237 E CA 1.096 57.498 56.400 0.004 0.000 0.821 237 E CB 0.081 29.783 29.700 0.004 0.000 0.750 237 E HN 0.394 nan 8.360 nan 0.000 0.477 238 R N -1.125 119.374 120.500 -0.002 0.000 2.100 238 R HA 0.027 4.369 4.340 0.003 0.000 0.220 238 R C 2.137 178.431 176.300 -0.009 0.000 1.091 238 R CA 1.477 57.574 56.100 -0.004 0.000 0.986 238 R CB -0.141 30.156 30.300 -0.006 0.000 0.888 238 R HN 0.151 nan 8.270 nan 0.000 0.444 239 T N 1.114 115.660 114.554 -0.013 0.000 2.746 239 T HA -0.111 4.241 4.350 0.003 0.000 0.267 239 T C 1.967 176.654 174.700 -0.022 0.000 1.039 239 T CA 1.386 63.471 62.100 -0.025 0.000 1.142 239 T CB -0.171 68.682 68.868 -0.026 0.000 0.866 239 T HN 0.312 nan 8.240 nan 0.000 0.444 240 A N 2.128 124.945 122.820 -0.006 0.000 1.898 240 A HA -0.131 4.191 4.320 0.003 0.000 0.216 240 A C 2.079 179.673 177.584 0.016 0.000 1.181 240 A CA 1.676 53.717 52.037 0.007 0.000 0.620 240 A CB -0.656 18.353 19.000 0.016 0.000 0.819 240 A HN 0.345 nan 8.150 nan 0.000 0.442 241 D N -0.443 119.964 120.400 0.012 0.000 2.144 241 D HA -0.091 4.550 4.640 0.003 0.000 0.199 241 D C 1.951 178.266 176.300 0.026 0.000 0.984 241 D CA 1.816 55.826 54.000 0.017 0.000 0.834 241 D CB -0.734 40.071 40.800 0.008 0.000 0.955 241 D HN 0.395 nan 8.370 nan 0.000 0.465 242 T N 0.744 115.306 114.554 0.013 0.000 2.777 242 T HA -0.043 4.309 4.350 0.003 0.000 0.266 242 T C 2.150 176.872 174.700 0.036 0.000 1.040 242 T CA 0.515 62.625 62.100 0.017 0.000 1.141 242 T CB -0.231 68.629 68.868 -0.013 0.000 0.868 242 T HN 0.110 nan 8.240 nan 0.000 0.444 243 L N 0.657 121.884 121.223 0.007 0.000 2.141 243 L HA -0.049 4.293 4.340 0.003 0.000 0.209 243 L C 2.693 179.658 176.870 0.159 0.000 1.094 243 L CA 1.197 56.049 54.840 0.020 0.000 0.763 243 L CB -0.420 41.609 42.059 -0.050 0.000 0.908 243 L HN 0.309 nan 8.230 nan 0.000 0.437 244 E N 0.536 120.805 120.200 0.116 0.000 2.051 244 E HA -0.254 4.098 4.350 0.003 0.000 0.192 244 E C 2.130 178.823 176.600 0.156 0.000 0.991 244 E CA 1.287 57.763 56.400 0.126 0.000 0.799 244 E CB 0.151 29.894 29.700 0.072 0.000 0.748 244 E HN 0.367 nan 8.360 nan 0.000 0.449 245 K N -0.428 120.061 120.400 0.148 0.000 2.097 245 K HA -0.206 4.116 4.320 0.003 0.000 0.206 245 K C 2.100 178.886 176.600 0.308 0.000 1.049 245 K CA 1.527 57.946 56.287 0.219 0.000 0.933 245 K CB -0.363 32.241 32.500 0.174 0.000 0.717 245 K HN 0.272 nan 8.250 nan 0.000 0.442 246 Y N 0.894 121.265 120.300 0.118 0.000 2.128 246 Y HA -0.205 4.347 4.550 0.003 0.000 0.284 246 Y C 2.149 178.131 175.900 0.137 0.000 1.154 246 Y CA 1.897 60.054 58.100 0.095 0.000 1.149 246 Y CB -0.620 37.833 38.460 -0.012 0.000 0.976 246 Y HN 0.010 nan 8.280 nan 0.000 0.505 247 G N -1.190 107.611 108.800 0.002 0.000 2.394 247 G HA2 -0.308 3.654 3.960 0.003 0.000 0.215 247 G HA3 -0.308 3.654 3.960 0.003 0.000 0.215 247 G C 1.522 176.384 174.900 -0.065 0.000 1.165 247 G CA 0.744 45.780 45.100 -0.106 0.000 0.784 247 G HN 0.584 nan 8.290 nan 0.000 0.535 248 Y N 0.954 121.201 120.300 -0.088 0.000 2.097 248 Y HA -0.221 4.331 4.550 0.003 0.000 0.282 248 Y C 2.948 178.727 175.900 -0.201 0.000 1.152 248 Y CA 2.277 60.291 58.100 -0.144 0.000 1.136 248 Y CB -0.104 38.242 38.460 -0.189 0.000 0.975 248 Y HN 0.292 nan 8.280 nan 0.000 0.498 249 H N -1.042 118.078 119.070 0.083 0.000 2.428 249 H HA -0.116 4.442 4.556 0.003 0.000 0.296 249 H C 2.165 177.435 175.328 -0.097 0.000 1.062 249 H CA 1.400 57.451 56.048 0.005 0.000 1.350 249 H CB -0.265 29.531 29.762 0.056 0.000 1.403 249 H HN 0.386 nan 8.280 nan 0.000 0.533 250 L N 0.920 122.073 121.223 -0.117 0.000 2.083 250 L HA -0.020 4.322 4.340 0.003 0.000 0.209 250 L C 2.472 179.301 176.870 -0.067 0.000 1.083 250 L CA 1.808 56.542 54.840 -0.176 0.000 0.752 250 L CB -0.849 40.944 42.059 -0.444 0.000 0.899 250 L HN 0.182 nan 8.230 nan 0.000 0.433 251 G N -0.424 108.305 108.800 -0.119 0.000 2.418 251 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 251 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 251 G C 1.591 176.477 174.900 -0.023 0.000 1.158 251 G CA 1.034 46.089 45.100 -0.074 0.000 0.771 251 G HN 0.437 nan 8.290 nan 0.000 0.545 252 L N 0.638 121.780 121.223 -0.135 0.000 2.083 252 L HA -0.032 4.310 4.340 0.003 0.000 0.209 252 L C 3.382 180.258 176.870 0.012 0.000 1.083 252 L CA 0.960 55.751 54.840 -0.081 0.000 0.752 252 L CB -0.337 41.660 42.059 -0.103 0.000 0.899 252 L HN 0.307 nan 8.230 nan 0.000 0.433 253 A N -0.311 122.538 122.820 0.048 0.000 1.930 253 A HA -0.247 4.075 4.320 0.003 0.000 0.217 253 A C 2.154 179.793 177.584 0.092 0.000 1.175 253 A CA 1.326 53.407 52.037 0.073 0.000 0.627 253 A CB -0.726 18.341 19.000 0.113 0.000 0.815 253 A HN 0.402 nan 8.150 nan 0.000 0.443 254 F N 0.464 120.398 119.950 -0.027 0.000 2.113 254 F HA -0.158 4.371 4.527 0.003 0.000 0.297 254 F C 2.347 178.135 175.800 -0.020 0.000 1.103 254 F CA 2.234 60.220 58.000 -0.023 0.000 1.248 254 F CB -0.303 38.680 39.000 -0.028 0.000 0.999 254 F HN 0.284 nan 8.300 nan 0.000 0.475 255 Q N 0.722 120.493 119.800 -0.049 0.000 2.119 255 Q HA -0.021 4.321 4.340 0.003 0.000 0.201 255 Q C 2.197 178.130 176.000 -0.110 0.000 0.972 255 Q CA 1.699 57.424 55.803 -0.131 0.000 0.847 255 Q CB -0.648 28.084 28.738 -0.010 0.000 0.903 255 Q HN 0.458 nan 8.270 nan 0.000 0.433 256 A N -0.650 122.140 122.820 -0.049 0.000 1.908 256 A HA -0.154 4.168 4.320 0.003 0.000 0.218 256 A C 2.243 179.803 177.584 -0.040 0.000 1.181 256 A CA 1.778 53.807 52.037 -0.014 0.000 0.627 256 A CB -0.873 18.125 19.000 -0.004 0.000 0.818 256 A HN 0.265 nan 8.150 nan 0.000 0.445 257 V N 0.279 120.134 119.914 -0.098 0.000 2.358 257 V HA -0.212 3.910 4.120 0.003 0.000 0.246 257 V C 2.276 178.269 176.094 -0.168 0.000 1.047 257 V CA 2.151 64.380 62.300 -0.117 0.000 1.035 257 V CB -0.721 31.026 31.823 -0.128 0.000 0.658 257 V HN 0.512 nan 8.190 nan 0.000 0.452 258 D N 0.149 120.360 120.400 -0.315 0.000 2.123 258 D HA -0.184 4.458 4.640 0.003 0.000 0.196 258 D C 1.853 178.073 176.300 -0.133 0.000 0.992 258 D CA 1.503 55.320 54.000 -0.305 0.000 0.833 258 D CB -0.129 40.400 40.800 -0.451 0.000 0.954 258 D HN 0.428 nan 8.370 nan 0.000 0.455 259 D N 0.007 120.361 120.400 -0.076 0.000 2.144 259 D HA -0.084 4.558 4.640 0.003 0.000 0.199 259 D C 2.327 178.676 176.300 0.081 0.000 0.984 259 D CA 0.306 54.309 54.000 0.005 0.000 0.834 259 D CB -0.277 40.550 40.800 0.045 0.000 0.955 259 D HN 0.276 nan 8.370 nan 0.000 0.465 260 L N 0.087 121.380 121.223 0.117 0.000 2.056 260 L HA -0.088 4.254 4.340 0.003 0.000 0.207 260 L C 2.413 179.424 176.870 0.235 0.000 1.078 260 L CA 0.667 55.668 54.840 0.269 0.000 0.749 260 L CB -0.264 41.902 42.059 0.178 0.000 0.901 260 L HN 0.038 nan 8.230 nan 0.000 0.433 261 L N -0.783 120.482 121.223 0.070 0.000 2.217 261 L HA -0.044 4.298 4.340 0.003 0.000 0.211 261 L C 2.628 179.485 176.870 -0.021 0.000 1.107 261 L CA 0.962 55.814 54.840 0.021 0.000 0.783 261 L CB -1.102 40.929 42.059 -0.046 0.000 0.919 261 L HN 0.305 nan 8.230 nan 0.000 0.442 262 G N 0.538 109.315 108.800 -0.038 0.000 2.432 262 G HA2 -0.166 3.796 3.960 0.003 0.000 0.219 262 G HA3 -0.166 3.796 3.960 0.003 0.000 0.219 262 G C 1.535 176.371 174.900 -0.107 0.000 1.135 262 G CA 0.668 45.725 45.100 -0.071 0.000 0.767 262 G HN 0.290 nan 8.290 nan 0.000 0.550 263 I N -1.565 118.923 120.570 -0.137 0.000 2.522 263 I HA 0.089 4.261 4.170 0.003 0.000 0.240 263 I C 1.937 177.868 176.117 -0.311 0.000 1.078 263 I CA 0.291 61.401 61.300 -0.317 0.000 1.422 263 I CB -0.076 37.442 38.000 -0.804 0.000 1.188 263 I HN 0.116 nan 8.210 nan 0.000 0.442 264 W N 2.290 123.623 121.300 0.055 0.000 3.353 264 W HA 0.325 4.987 4.660 0.004 0.000 0.304 264 W C 0.896 177.324 176.519 -0.152 0.000 1.273 264 W CA -0.233 57.096 57.345 -0.027 0.000 1.773 264 W CB -0.631 28.870 29.460 0.068 0.000 1.095 264 W HN -0.001 nan 8.180 nan 0.000 0.676 265 G N 1.232 110.024 108.800 -0.014 0.000 2.442 265 G HA2 0.052 4.013 3.960 0.003 0.000 0.249 265 G HA3 0.052 4.013 3.960 0.003 0.000 0.249 265 G C -0.799 174.015 174.900 -0.144 0.000 1.263 265 G CA -0.182 44.883 45.100 -0.058 0.000 0.846 265 G HN -0.099 nan 8.290 nan 0.000 0.555 266 D N 1.948 122.288 120.400 -0.101 0.000 2.312 266 D HA 0.260 4.901 4.640 0.003 0.000 0.252 266 D C -1.202 175.039 176.300 -0.100 0.000 1.150 266 D CA -1.988 51.944 54.000 -0.113 0.000 0.870 266 D CB 1.589 42.348 40.800 -0.068 0.000 1.153 266 D HN -0.005 nan 8.370 nan 0.000 0.457 267 P HA -0.132 nan 4.420 nan 0.000 0.219 267 P C 0.137 177.405 177.300 -0.053 0.000 1.144 267 P CA 0.965 64.016 63.100 -0.083 0.000 0.806 267 P CB 0.227 31.874 31.700 -0.089 0.000 0.771 268 D N -1.852 118.520 120.400 -0.048 0.000 2.347 268 D HA 0.059 4.701 4.640 0.003 0.000 0.213 268 D C 1.632 177.919 176.300 -0.022 0.000 0.985 268 D CA 0.747 54.728 54.000 -0.032 0.000 0.879 268 D CB -0.156 40.627 40.800 -0.028 0.000 0.919 268 D HN 0.174 nan 8.370 nan 0.000 0.526 269 A N 0.178 122.983 122.820 -0.026 0.000 2.070 269 A HA 0.039 4.361 4.320 0.003 0.000 0.202 269 A C 2.139 179.716 177.584 -0.011 0.000 1.277 269 A CA 0.977 53.005 52.037 -0.016 0.000 0.872 269 A CB -0.196 18.791 19.000 -0.022 0.000 0.933 269 A HN 0.243 nan 8.150 nan 0.000 0.475 270 T N -4.588 109.953 114.554 -0.022 0.000 2.976 270 T HA 0.369 4.721 4.350 0.003 0.000 0.257 270 T C 1.732 176.442 174.700 0.017 0.000 1.051 270 T CA 1.439 63.530 62.100 -0.015 0.000 1.141 270 T CB -0.014 68.829 68.868 -0.042 0.000 0.881 270 T HN 1.652 nan 8.240 nan 0.000 0.461 271 G N 1.713 110.525 108.800 0.020 0.000 2.253 271 G HA2 -0.251 3.711 3.960 0.003 0.000 0.251 271 G HA3 -0.251 3.711 3.960 0.003 0.000 0.251 271 G C 0.145 175.135 174.900 0.149 0.000 0.998 271 G CA 0.362 45.504 45.100 0.070 0.000 0.621 271 G HN 0.727 nan 8.290 nan 0.000 0.524 272 K N 0.900 121.348 120.400 0.081 0.000 2.090 272 K HA 0.507 4.828 4.320 0.003 0.000 0.250 272 K C 0.834 177.430 176.600 -0.006 0.000 1.004 272 K CA -0.601 55.722 56.287 0.061 0.000 0.919 272 K CB 0.640 33.127 32.500 -0.023 0.000 1.045 272 K HN 0.444 nan 8.250 nan 0.000 0.471 273 Q N 0.685 120.477 119.800 -0.013 0.000 2.584 273 Q HA 0.007 4.349 4.340 0.003 0.000 0.235 273 Q C -0.002 175.903 176.000 -0.159 0.000 1.079 273 Q CA 0.060 55.825 55.803 -0.063 0.000 0.977 273 Q CB 0.090 28.803 28.738 -0.042 0.000 1.293 273 Q HN 0.622 nan 8.270 nan 0.000 0.553 274 T N -2.189 112.234 114.554 -0.219 0.000 2.940 274 T HA -0.005 4.347 4.350 0.003 0.000 0.309 274 T C -0.416 174.030 174.700 -0.423 0.000 1.056 274 T CA -0.268 61.522 62.100 -0.517 0.000 1.137 274 T CB -0.110 68.390 68.868 -0.614 0.000 0.976 274 T HN 0.757 nan 8.240 nan 0.000 0.547 275 W N 1.084 122.291 121.300 -0.155 0.000 5.770 275 W HA -0.281 4.380 4.660 0.002 0.000 0.389 275 W C 1.582 177.916 176.519 -0.308 0.000 1.469 275 W CA 0.328 57.525 57.345 -0.246 0.000 0.975 275 W CB -2.992 26.349 29.460 -0.198 0.000 2.622 275 W HN 1.031 nan 8.180 nan 0.000 1.500 276 S N -0.864 114.754 115.700 -0.137 0.000 2.359 276 S HA -0.281 4.191 4.470 0.003 0.000 0.224 276 S C 1.564 176.083 174.600 -0.135 0.000 1.035 276 S CA 1.918 60.031 58.200 -0.145 0.000 1.018 276 S CB -0.177 62.955 63.200 -0.113 0.000 0.876 276 S HN 0.337 nan 8.310 nan 0.000 0.448 277 D N 1.570 121.908 120.400 -0.104 0.000 2.218 277 D HA 0.039 4.681 4.640 0.003 0.000 0.204 277 D C 1.863 178.126 176.300 -0.062 0.000 0.976 277 D CA 0.870 54.825 54.000 -0.075 0.000 0.853 277 D CB -0.331 40.430 40.800 -0.065 0.000 0.939 277 D HN 0.453 nan 8.370 nan 0.000 0.481 278 L N -0.123 121.046 121.223 -0.089 0.000 2.240 278 L HA 0.034 4.376 4.340 0.003 0.000 0.211 278 L C 2.277 179.082 176.870 -0.109 0.000 1.106 278 L CA 0.561 55.387 54.840 -0.022 0.000 0.793 278 L CB -0.147 41.953 42.059 0.068 0.000 0.927 278 L HN -0.087 nan 8.230 nan 0.000 0.446 279 R N 0.016 120.214 120.500 -0.503 0.000 2.189 279 R HA -0.121 4.221 4.340 0.003 0.000 0.223 279 R C 1.659 178.011 176.300 0.087 0.000 1.092 279 R CA 0.883 56.701 56.100 -0.470 0.000 0.989 279 R CB -0.058 29.926 30.300 -0.526 0.000 0.876 279 R HN 0.476 nan 8.270 nan 0.000 0.457 280 Q N -0.157 119.663 119.800 0.033 0.000 2.282 280 Q HA 0.176 4.517 4.340 0.003 0.000 0.206 280 Q C -0.381 175.635 176.000 0.027 0.000 0.878 280 Q CA -0.197 55.631 55.803 0.042 0.000 0.944 280 Q CB 0.762 29.494 28.738 -0.010 0.000 1.100 280 Q HN 0.126 nan 8.270 nan 0.000 0.509 281 R N 0.843 121.392 120.500 0.081 0.000 3.525 281 R HA -0.173 4.169 4.340 0.003 0.000 0.276 281 R C -0.783 175.521 176.300 0.007 0.000 1.116 281 R CA 0.579 56.708 56.100 0.049 0.000 0.745 281 R CB -1.731 28.535 30.300 -0.056 0.000 1.185 281 R HN 0.153 nan 8.270 nan 0.000 0.454 282 K N 1.445 121.848 120.400 0.006 0.000 2.326 282 K HA 0.105 4.427 4.320 0.003 0.000 0.275 282 K C 0.463 177.065 176.600 0.004 0.000 1.018 282 K CA 0.048 56.333 56.287 -0.004 0.000 0.962 282 K CB 0.514 33.008 32.500 -0.010 0.000 0.953 282 K HN 0.027 nan 8.250 nan 0.000 0.475 283 K N 2.693 123.095 120.400 0.004 0.000 2.363 283 K HA 0.081 4.402 4.320 0.003 0.000 0.240 283 K C -0.225 176.382 176.600 0.012 0.000 1.169 283 K CA -0.197 56.092 56.287 0.003 0.000 1.131 283 K CB 0.350 32.845 32.500 -0.009 0.000 1.771 283 K HN 0.625 nan 8.250 nan 0.000 0.380 284 S N 0.307 116.018 115.700 0.019 0.000 2.655 284 S HA 0.216 4.688 4.470 0.003 0.000 0.265 284 S C 1.501 176.136 174.600 0.058 0.000 1.240 284 S CA -0.809 57.412 58.200 0.035 0.000 0.986 284 S CB 0.877 64.095 63.200 0.031 0.000 0.985 284 S HN 0.390 nan 8.310 nan 0.000 0.562 285 L N 0.980 122.260 121.223 0.095 0.000 2.042 285 L HA -0.040 4.302 4.340 0.003 0.000 0.210 285 L C -0.710 176.261 176.870 0.169 0.000 1.076 285 L CA 1.370 56.299 54.840 0.149 0.000 0.749 285 L CB -1.528 40.672 42.059 0.235 0.000 0.893 285 L HN 0.540 nan 8.230 nan 0.000 0.432 286 P HA -0.121 nan 4.420 nan 0.000 0.216 286 P C 1.929 179.317 177.300 0.147 0.000 1.153 286 P CA 1.128 64.373 63.100 0.242 0.000 0.848 286 P CB 0.011 31.931 31.700 0.366 0.000 0.787 287 V N -0.145 119.824 119.914 0.092 0.000 2.255 287 V HA -0.222 3.900 4.120 0.003 0.000 0.247 287 V C 2.564 178.663 176.094 0.007 0.000 1.051 287 V CA 1.963 64.290 62.300 0.045 0.000 1.018 287 V CB -1.402 30.436 31.823 0.025 0.000 0.641 287 V HN -0.046 nan 8.190 nan 0.000 0.445 288 V N 0.224 120.129 119.914 -0.015 0.000 2.295 288 V HA -0.242 3.880 4.120 0.003 0.000 0.246 288 V C 2.721 178.732 176.094 -0.138 0.000 1.049 288 V CA 2.014 64.270 62.300 -0.073 0.000 1.024 288 V CB -1.173 30.604 31.823 -0.077 0.000 0.648 288 V HN 0.562 nan 8.190 nan 0.000 0.447 289 A N -0.021 122.698 122.820 -0.168 0.000 1.933 289 A HA -0.130 4.192 4.320 0.003 0.000 0.218 289 A C 2.420 179.889 177.584 -0.193 0.000 1.175 289 A CA 2.104 53.940 52.037 -0.336 0.000 0.628 289 A CB -0.752 18.032 19.000 -0.360 0.000 0.814 289 A HN 0.577 nan 8.150 nan 0.000 0.444 290 A N -0.229 122.555 122.820 -0.060 0.000 1.902 290 A HA -0.046 4.276 4.320 0.003 0.000 0.217 290 A C 2.154 179.710 177.584 -0.046 0.000 1.181 290 A CA 1.499 53.524 52.037 -0.020 0.000 0.623 290 A CB -0.586 18.439 19.000 0.041 0.000 0.818 290 A HN 0.479 nan 8.150 nan 0.000 0.443 291 L N -0.959 120.229 121.223 -0.057 0.000 2.093 291 L HA -0.154 4.188 4.340 0.003 0.000 0.208 291 L C 2.909 179.731 176.870 -0.080 0.000 1.085 291 L CA 0.998 55.804 54.840 -0.058 0.000 0.755 291 L CB -0.422 41.604 42.059 -0.056 0.000 0.904 291 L HN 0.433 nan 8.230 nan 0.000 0.435 292 A N -0.349 122.398 122.820 -0.122 0.000 2.167 292 A HA 0.091 4.413 4.320 0.003 0.000 0.214 292 A C 2.462 179.974 177.584 -0.121 0.000 1.151 292 A CA 1.078 53.033 52.037 -0.136 0.000 0.735 292 A CB -0.365 18.514 19.000 -0.201 0.000 0.802 292 A HN 0.363 nan 8.150 nan 0.000 0.467 293 A N -0.405 122.349 122.820 -0.110 0.000 1.873 293 A HA 0.385 4.707 4.320 0.003 0.000 0.215 293 A C 1.723 179.277 177.584 -0.050 0.000 1.186 293 A CA 1.513 53.501 52.037 -0.081 0.000 0.616 293 A CB -1.206 17.758 19.000 -0.059 0.000 0.823 293 A HN 2.128 nan 8.150 nan 0.000 0.442 294 G N -2.834 105.942 108.800 -0.041 0.000 2.755 294 G HA2 0.476 4.438 3.960 0.003 0.000 0.686 294 G HA3 0.476 4.438 3.960 0.003 0.000 0.686 294 G C 0.706 175.595 174.900 -0.018 0.000 1.427 294 G CA 0.058 45.142 45.100 -0.027 0.000 0.873 294 G HN 2.618 nan 8.290 nan 0.000 0.580 295 G N -1.179 107.613 108.800 -0.013 0.000 2.555 295 G HA2 0.496 4.458 3.960 0.003 0.000 0.686 295 G HA3 0.496 4.458 3.960 0.003 0.000 0.686 295 G C 1.062 175.958 174.900 -0.007 0.000 1.275 295 G CA 0.776 45.872 45.100 -0.008 0.000 0.871 295 G HN 2.447 nan 8.290 nan 0.000 0.603 296 A N -0.128 122.688 122.820 -0.005 0.000 1.972 296 A HA 0.308 4.630 4.320 0.003 0.000 0.219 296 A C 2.850 180.431 177.584 -0.005 0.000 1.169 296 A CA 3.291 55.324 52.037 -0.006 0.000 0.635 296 A CB -0.747 18.250 19.000 -0.006 0.000 0.810 296 A HN 2.438 nan 8.150 nan 0.000 0.446 297 A N -0.946 121.873 122.820 -0.002 0.000 1.872 297 A HA -0.043 4.279 4.320 0.003 0.000 0.214 297 A C 2.481 180.065 177.584 0.001 0.000 1.187 297 A CA 1.975 54.013 52.037 0.002 0.000 0.614 297 A CB -0.989 18.018 19.000 0.011 0.000 0.826 297 A HN 0.553 nan 8.150 nan 0.000 0.442 298 S N -0.550 115.148 115.700 -0.002 0.000 2.356 298 S HA -0.180 4.292 4.470 0.003 0.000 0.223 298 S C 1.968 176.561 174.600 -0.011 0.000 1.032 298 S CA 1.622 59.817 58.200 -0.008 0.000 1.005 298 S CB -0.399 62.791 63.200 -0.018 0.000 0.867 298 S HN 0.553 nan 8.310 nan 0.000 0.449 299 E N 0.757 120.951 120.200 -0.011 0.000 2.051 299 E HA -0.148 4.203 4.350 0.003 0.000 0.192 299 E C 2.332 178.927 176.600 -0.009 0.000 0.991 299 E CA 0.996 57.389 56.400 -0.011 0.000 0.799 299 E CB -0.383 29.311 29.700 -0.011 0.000 0.748 299 E HN 0.339 nan 8.360 nan 0.000 0.449 300 R N 1.262 121.757 120.500 -0.008 0.000 2.092 300 R HA -0.081 4.261 4.340 0.003 0.000 0.231 300 R C 2.324 178.620 176.300 -0.006 0.000 1.119 300 R CA 0.690 56.784 56.100 -0.009 0.000 0.970 300 R CB -0.837 29.456 30.300 -0.013 0.000 0.864 300 R HN 0.180 nan 8.270 nan 0.000 0.440 301 L N -0.001 121.221 121.223 -0.002 0.000 2.042 301 L HA 0.032 4.374 4.340 0.003 0.000 0.210 301 L C 2.051 178.926 176.870 0.008 0.000 1.076 301 L CA 2.372 57.215 54.840 0.005 0.000 0.749 301 L CB -1.152 40.913 42.059 0.010 0.000 0.893 301 L HN 0.301 nan 8.230 nan 0.000 0.432 302 G N -1.049 107.752 108.800 0.001 0.000 2.476 302 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 302 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 302 G C 1.427 176.330 174.900 0.005 0.000 1.164 302 G CA 0.996 46.095 45.100 -0.001 0.000 0.768 302 G HN 0.554 nan 8.290 nan 0.000 0.560 303 E N -0.057 120.145 120.200 0.004 0.000 2.077 303 E HA -0.054 4.297 4.350 0.003 0.000 0.193 303 E C 2.527 179.138 176.600 0.018 0.000 0.989 303 E CA 0.689 57.093 56.400 0.007 0.000 0.800 303 E CB -0.142 29.559 29.700 0.001 0.000 0.746 303 E HN 0.498 nan 8.360 nan 0.000 0.452 304 I N 0.854 121.436 120.570 0.020 0.000 2.202 304 I HA -0.263 3.909 4.170 0.003 0.000 0.242 304 I C 2.259 178.420 176.117 0.074 0.000 1.091 304 I CA 0.989 62.312 61.300 0.038 0.000 1.368 304 I CB -0.151 37.860 38.000 0.018 0.000 1.058 304 I HN 0.111 nan 8.210 nan 0.000 0.410 305 L N -0.161 121.099 121.223 0.062 0.000 2.141 305 L HA -0.162 4.180 4.340 0.003 0.000 0.209 305 L C 2.577 179.476 176.870 0.047 0.000 1.094 305 L CA 1.270 56.153 54.840 0.071 0.000 0.763 305 L CB -0.957 41.133 42.059 0.051 0.000 0.908 305 L HN 0.249 nan 8.230 nan 0.000 0.437 306 T N 0.106 114.679 114.554 0.031 0.000 2.746 306 T HA -0.161 4.191 4.350 0.003 0.000 0.267 306 T C 2.048 176.765 174.700 0.028 0.000 1.039 306 T CA 1.393 63.505 62.100 0.020 0.000 1.142 306 T CB -0.195 68.681 68.868 0.013 0.000 0.866 306 T HN 0.445 nan 8.240 nan 0.000 0.444 307 A N 1.835 124.682 122.820 0.046 0.000 1.930 307 A HA -0.124 4.198 4.320 0.003 0.000 0.217 307 A C 2.078 179.719 177.584 0.095 0.000 1.175 307 A CA 1.603 53.678 52.037 0.063 0.000 0.627 307 A CB -0.596 18.445 19.000 0.068 0.000 0.815 307 A HN 0.322 nan 8.150 nan 0.000 0.443 308 D N 0.188 120.668 120.400 0.134 0.000 2.178 308 D HA -0.045 4.597 4.640 0.003 0.000 0.201 308 D C 2.172 178.453 176.300 -0.032 0.000 0.980 308 D CA 1.363 55.474 54.000 0.185 0.000 0.842 308 D CB -0.365 40.616 40.800 0.300 0.000 0.948 308 D HN 0.429 nan 8.370 nan 0.000 0.472 309 A N 1.001 123.786 122.820 -0.059 0.000 1.902 309 A HA -0.190 4.132 4.320 0.003 0.000 0.217 309 A C 1.796 179.318 177.584 -0.103 0.000 1.181 309 A CA 1.369 53.331 52.037 -0.124 0.000 0.623 309 A CB -0.264 18.703 19.000 -0.056 0.000 0.818 309 A HN 0.233 nan 8.150 nan 0.000 0.443 310 K N -0.117 120.258 120.400 -0.040 0.000 2.404 310 K HA 0.396 4.718 4.320 0.003 0.000 0.194 310 K C 0.364 176.961 176.600 -0.004 0.000 1.023 310 K CA 0.309 56.582 56.287 -0.023 0.000 1.094 310 K CB 0.106 32.603 32.500 -0.005 0.000 0.841 310 K HN 0.340 nan 8.250 nan 0.000 0.523 311 A N 1.552 124.377 122.820 0.008 0.000 2.438 311 A HA 0.130 4.452 4.320 0.003 0.000 0.280 311 A C 1.032 178.649 177.584 0.055 0.000 1.160 311 A CA -0.310 51.768 52.037 0.069 0.000 0.821 311 A CB 0.197 19.294 19.000 0.162 0.000 1.101 311 A HN 0.203 nan 8.150 nan 0.000 0.515 312 S N 1.771 117.505 115.700 0.057 0.000 2.402 312 S HA -0.157 4.315 4.470 0.003 0.000 0.233 312 S C 1.081 175.722 174.600 0.068 0.000 1.030 312 S CA 1.690 59.920 58.200 0.050 0.000 1.003 312 S CB -0.200 63.026 63.200 0.044 0.000 0.813 312 S HN 0.933 nan 8.310 nan 0.000 0.477 313 D N -0.186 120.274 120.400 0.099 0.000 2.525 313 D HA 0.109 4.751 4.640 0.003 0.000 0.229 313 D C 0.851 177.200 176.300 0.081 0.000 1.202 313 D CA -0.519 53.548 54.000 0.111 0.000 0.828 313 D CB -0.665 40.213 40.800 0.131 0.000 1.008 313 D HN 0.282 nan 8.370 nan 0.000 0.493 314 F N 2.276 122.071 119.950 -0.257 0.000 2.161 314 F HA -0.115 4.413 4.527 0.001 0.000 0.300 314 F C 2.249 177.822 175.800 -0.378 0.000 1.089 314 F CA 1.655 59.207 58.000 -0.748 0.000 1.282 314 F CB 0.012 38.665 39.000 -0.578 0.000 1.010 314 F HN 0.135 nan 8.300 nan 0.000 0.485 315 A N -0.317 122.497 122.820 -0.010 0.000 2.172 315 A HA -0.150 4.171 4.320 0.003 0.000 0.216 315 A C 1.717 179.309 177.584 0.013 0.000 1.154 315 A CA 1.602 53.651 52.037 0.021 0.000 0.701 315 A CB -0.644 18.401 19.000 0.075 0.000 0.789 315 A HN 0.486 nan 8.150 nan 0.000 0.465 316 N N -1.211 117.512 118.700 0.039 0.000 2.299 316 N HA 0.175 4.917 4.740 0.003 0.000 0.187 316 N C -0.143 175.449 175.510 0.136 0.000 1.099 316 N CA -0.205 52.898 53.050 0.087 0.000 0.867 316 N CB -0.163 38.377 38.487 0.088 0.000 0.974 316 N HN 0.539 nan 8.380 nan 0.000 0.477 317 F N 1.851 121.670 119.950 -0.218 0.000 2.642 317 F HA -0.117 4.413 4.527 0.004 0.000 0.371 317 F C 1.543 177.219 175.800 -0.207 0.000 1.120 317 F CA -0.323 57.457 58.000 -0.366 0.000 1.331 317 F CB 0.479 38.998 39.000 -0.802 0.000 1.044 317 F HN -0.039 nan 8.300 nan 0.000 0.594 318 S N 2.180 117.798 115.700 -0.136 0.000 2.713 318 S HA 0.140 4.612 4.470 0.003 0.000 0.283 318 S C 0.891 175.531 174.600 0.066 0.000 1.161 318 S CA -0.916 57.273 58.200 -0.018 0.000 0.999 318 S CB 1.777 64.936 63.200 -0.068 0.000 1.039 318 S HN 0.751 nan 8.310 nan 0.000 0.548 319 E N 1.032 121.350 120.200 0.196 0.000 2.086 319 E HA -0.265 4.087 4.350 0.003 0.000 0.200 319 E C 1.433 178.111 176.600 0.130 0.000 1.012 319 E CA 2.071 58.666 56.400 0.325 0.000 0.812 319 E CB -0.404 29.480 29.700 0.307 0.000 0.743 319 E HN 0.801 nan 8.360 nan 0.000 0.453 320 E N 0.528 120.731 120.200 0.006 0.000 2.110 320 E HA -0.158 4.194 4.350 0.003 0.000 0.193 320 E C 2.087 178.542 176.600 -0.241 0.000 0.988 320 E CA 1.383 57.726 56.400 -0.096 0.000 0.804 320 E CB -0.100 29.554 29.700 -0.077 0.000 0.745 320 E HN 0.411 nan 8.360 nan 0.000 0.458 321 E N -0.432 119.563 120.200 -0.342 0.000 2.106 321 E HA -0.132 4.220 4.350 0.003 0.000 0.192 321 E C 1.601 177.875 176.600 -0.543 0.000 0.984 321 E CA 0.736 56.816 56.400 -0.534 0.000 0.806 321 E CB -0.134 29.048 29.700 -0.864 0.000 0.750 321 E HN 0.245 nan 8.360 nan 0.000 0.458 322 F N 0.913 120.667 119.950 -0.328 0.000 2.234 322 F HA -0.062 4.466 4.527 0.002 0.000 0.299 322 F C 2.364 177.591 175.800 -0.955 0.000 1.087 322 F CA 0.883 58.619 58.000 -0.440 0.000 1.340 322 F CB -0.655 38.206 39.000 -0.232 0.000 1.031 322 F HN -0.004 nan 8.300 nan 0.000 0.500 323 A N 0.233 122.457 122.820 -0.994 0.000 1.877 323 A HA -0.081 4.241 4.320 0.003 0.000 0.216 323 A C 2.482 179.714 177.584 -0.586 0.000 1.186 323 A CA 1.815 53.139 52.037 -1.188 0.000 0.620 323 A CB -1.344 17.309 19.000 -0.578 0.000 0.822 323 A HN 0.286 nan 8.150 nan 0.000 0.443 324 A N -0.229 122.369 122.820 -0.370 0.000 1.917 324 A HA -0.233 4.089 4.320 0.003 0.000 0.219 324 A C 2.234 179.706 177.584 -0.186 0.000 1.182 324 A CA 1.962 53.861 52.037 -0.231 0.000 0.633 324 A CB -0.452 18.421 19.000 -0.212 0.000 0.819 324 A HN 0.552 nan 8.150 nan 0.000 0.448 325 R N -0.672 119.703 120.500 -0.209 0.000 2.090 325 R HA 0.057 4.399 4.340 0.003 0.000 0.228 325 R C 2.474 178.720 176.300 -0.090 0.000 1.110 325 R CA 1.141 57.175 56.100 -0.109 0.000 0.973 325 R CB -0.445 29.830 30.300 -0.041 0.000 0.869 325 R HN 0.518 nan 8.270 nan 0.000 0.440 326 A N 1.114 123.808 122.820 -0.210 0.000 1.858 326 A HA -0.119 4.203 4.320 0.003 0.000 0.216 326 A C 2.367 180.063 177.584 0.188 0.000 1.190 326 A CA 1.694 53.657 52.037 -0.123 0.000 0.617 326 A CB -0.936 17.800 19.000 -0.440 0.000 0.827 326 A HN 0.377 nan 8.150 nan 0.000 0.443 327 A N -0.441 122.413 122.820 0.057 0.000 1.948 327 A HA -0.117 4.205 4.320 0.003 0.000 0.220 327 A C 2.190 179.827 177.584 0.088 0.000 1.177 327 A CA 1.687 53.784 52.037 0.100 0.000 0.636 327 A CB -0.626 18.381 19.000 0.012 0.000 0.815 327 A HN 0.486 nan 8.150 nan 0.000 0.449 328 L N -0.905 120.344 121.223 0.044 0.000 2.093 328 L HA -0.125 4.217 4.340 0.003 0.000 0.208 328 L C 2.429 179.348 176.870 0.082 0.000 1.085 328 L CA 1.000 55.864 54.840 0.041 0.000 0.755 328 L CB -0.372 41.691 42.059 0.007 0.000 0.904 328 L HN 0.380 nan 8.230 nan 0.000 0.435 329 I N -0.338 120.312 120.570 0.133 0.000 2.226 329 I HA -0.306 3.866 4.170 0.003 0.000 0.245 329 I C 2.570 178.823 176.117 0.227 0.000 1.100 329 I CA 1.343 62.757 61.300 0.190 0.000 1.374 329 I CB -0.207 37.947 38.000 0.257 0.000 1.057 329 I HN 0.297 nan 8.210 nan 0.000 0.413 330 E N 1.007 121.376 120.200 0.282 0.000 2.058 330 E HA -0.311 4.041 4.350 0.003 0.000 0.194 330 E C 2.146 178.791 176.600 0.074 0.000 0.997 330 E CA 1.598 58.083 56.400 0.142 0.000 0.801 330 E CB -0.058 29.698 29.700 0.094 0.000 0.746 330 E HN 0.414 nan 8.360 nan 0.000 0.450 331 E N -0.307 119.936 120.200 0.070 0.000 2.097 331 E HA -0.220 4.132 4.350 0.003 0.000 0.196 331 E C 1.646 178.269 176.600 0.038 0.000 1.000 331 E CA 1.089 57.514 56.400 0.041 0.000 0.804 331 E CB -0.165 29.554 29.700 0.031 0.000 0.740 331 E HN 0.333 nan 8.360 nan 0.000 0.454 332 A N -0.163 122.685 122.820 0.047 0.000 2.239 332 A HA 0.166 4.488 4.320 0.003 0.000 0.209 332 A C 1.602 179.210 177.584 0.040 0.000 1.171 332 A CA 1.018 53.075 52.037 0.034 0.000 0.768 332 A CB -0.474 18.542 19.000 0.026 0.000 0.790 332 A HN 0.487 nan 8.150 nan 0.000 0.478 333 G N -2.281 106.555 108.800 0.060 0.000 2.137 333 G HA2 -0.155 3.807 3.960 0.003 0.000 0.237 333 G HA3 -0.155 3.807 3.960 0.003 0.000 0.237 333 G C 1.114 176.093 174.900 0.130 0.000 1.002 333 G CA 0.604 45.752 45.100 0.080 0.000 0.702 333 G HN 1.186 nan 8.290 nan 0.000 0.515 334 G N -0.072 108.810 108.800 0.136 0.000 2.394 334 G HA2 -0.077 3.885 3.960 0.003 0.000 0.214 334 G HA3 -0.077 3.885 3.960 0.003 0.000 0.214 334 G C 1.531 176.583 174.900 0.252 0.000 1.176 334 G CA 1.529 46.746 45.100 0.194 0.000 0.786 334 G HN 0.674 nan 8.290 nan 0.000 0.533 335 R N 0.288 120.889 120.500 0.169 0.000 2.070 335 R HA -0.093 4.249 4.340 0.003 0.000 0.233 335 R C 2.454 178.755 176.300 0.002 0.000 1.137 335 R CA 1.874 57.969 56.100 -0.008 0.000 0.945 335 R CB -0.327 29.674 30.300 -0.498 0.000 0.845 335 R HN 0.334 nan 8.270 nan 0.000 0.430 336 E N -0.057 120.145 120.200 0.004 0.000 2.058 336 E HA -0.243 4.109 4.350 0.003 0.000 0.194 336 E C 1.574 178.217 176.600 0.071 0.000 0.997 336 E CA 1.898 58.305 56.400 0.012 0.000 0.801 336 E CB -0.612 29.100 29.700 0.021 0.000 0.746 336 E HN 0.501 nan 8.360 nan 0.000 0.450 337 W N 0.632 121.928 121.300 -0.007 0.000 2.342 337 W HA -0.186 4.476 4.660 0.003 0.000 0.297 337 W C 2.103 178.632 176.519 0.015 0.000 1.213 337 W CA 2.575 59.925 57.345 0.009 0.000 1.251 337 W CB -0.423 29.049 29.460 0.020 0.000 1.136 337 W HN 0.065 nan 8.180 nan 0.000 0.526 338 T N -0.139 114.560 114.554 0.241 0.000 2.942 338 T HA -0.054 4.298 4.350 0.003 0.000 0.265 338 T C 1.939 176.610 174.700 -0.048 0.000 1.062 338 T CA 1.393 63.569 62.100 0.127 0.000 1.139 338 T CB -0.734 68.283 68.868 0.248 0.000 0.883 338 T HN 0.211 nan 8.240 nan 0.000 0.468 339 A N 2.183 124.973 122.820 -0.050 0.000 1.898 339 A HA -0.128 4.194 4.320 0.003 0.000 0.216 339 A C 2.049 179.549 177.584 -0.139 0.000 1.181 339 A CA 1.544 53.529 52.037 -0.087 0.000 0.620 339 A CB -0.559 18.390 19.000 -0.084 0.000 0.819 339 A HN 0.315 nan 8.150 nan 0.000 0.442 340 D N -0.292 119.992 120.400 -0.195 0.000 2.178 340 D HA -0.110 4.532 4.640 0.003 0.000 0.202 340 D C 1.886 177.990 176.300 -0.326 0.000 0.974 340 D CA 0.954 54.805 54.000 -0.248 0.000 0.841 340 D CB -0.250 40.380 40.800 -0.283 0.000 0.953 340 D HN 0.427 nan 8.370 nan 0.000 0.478 341 E N 0.593 120.507 120.200 -0.476 0.000 2.072 341 E HA -0.096 4.256 4.350 0.003 0.000 0.191 341 E C 2.066 178.552 176.600 -0.190 0.000 0.985 341 E CA 0.743 56.877 56.400 -0.443 0.000 0.801 341 E CB -0.076 29.255 29.700 -0.615 0.000 0.750 341 E HN 0.174 nan 8.360 nan 0.000 0.452 342 A N 1.702 124.442 122.820 -0.133 0.000 1.873 342 A HA -0.259 4.063 4.320 0.003 0.000 0.218 342 A C 2.237 179.809 177.584 -0.021 0.000 1.193 342 A CA 2.169 54.176 52.037 -0.050 0.000 0.629 342 A CB -0.659 18.312 19.000 -0.048 0.000 0.826 342 A HN 0.222 nan 8.150 nan 0.000 0.447 343 R N -0.635 119.824 120.500 -0.069 0.000 2.083 343 R HA -0.163 4.179 4.340 0.003 0.000 0.237 343 R C 2.437 178.731 176.300 -0.010 0.000 1.137 343 R CA 1.768 57.830 56.100 -0.064 0.000 0.951 343 R CB -0.375 29.865 30.300 -0.100 0.000 0.851 343 R HN 0.517 nan 8.270 nan 0.000 0.434 344 R N -0.079 120.390 120.500 -0.052 0.000 2.073 344 R HA -0.145 4.197 4.340 0.003 0.000 0.234 344 R C 2.176 178.484 176.300 0.013 0.000 1.134 344 R CA 1.835 57.913 56.100 -0.036 0.000 0.952 344 R CB -0.089 30.158 30.300 -0.089 0.000 0.850 344 R HN 0.386 nan 8.270 nan 0.000 0.433 345 Q N -0.508 119.313 119.800 0.035 0.000 2.079 345 Q HA -0.191 4.151 4.340 0.003 0.000 0.200 345 Q C 2.043 178.107 176.000 0.106 0.000 0.974 345 Q CA 1.199 57.057 55.803 0.091 0.000 0.840 345 Q CB -0.645 28.156 28.738 0.104 0.000 0.898 345 Q HN 0.563 nan 8.270 nan 0.000 0.430 346 H N 0.659 119.740 119.070 0.018 0.000 2.289 346 H HA -0.124 4.434 4.556 0.003 0.000 0.294 346 H C 1.507 176.856 175.328 0.036 0.000 1.095 346 H CA 2.159 58.226 56.048 0.030 0.000 1.256 346 H CB 0.234 30.010 29.762 0.023 0.000 1.359 346 H HN 0.170 nan 8.280 nan 0.000 0.487 347 T N 1.355 116.030 114.554 0.201 0.000 2.708 347 T HA -0.092 4.260 4.350 0.003 0.000 0.266 347 T C 2.400 177.111 174.700 0.019 0.000 1.037 347 T CA 1.543 63.716 62.100 0.122 0.000 1.146 347 T CB -0.264 68.656 68.868 0.088 0.000 0.865 347 T HN 0.297 nan 8.240 nan 0.000 0.435 348 I N 1.389 121.939 120.570 -0.033 0.000 2.286 348 I HA -0.180 3.992 4.170 0.003 0.000 0.248 348 I C 2.841 178.908 176.117 -0.084 0.000 1.115 348 I CA 1.046 62.264 61.300 -0.136 0.000 1.392 348 I CB -0.502 37.281 38.000 -0.361 0.000 1.065 348 I HN 0.186 nan 8.210 nan 0.000 0.418 349 A N 1.132 123.946 122.820 -0.011 0.000 1.845 349 A HA -0.166 4.156 4.320 0.003 0.000 0.215 349 A C 2.359 180.050 177.584 0.178 0.000 1.195 349 A CA 1.525 53.599 52.037 0.062 0.000 0.616 349 A CB -0.861 18.081 19.000 -0.096 0.000 0.832 349 A HN 0.344 nan 8.150 nan 0.000 0.443 350 I N -0.049 120.560 120.570 0.065 0.000 2.361 350 I HA -0.238 3.934 4.170 0.003 0.000 0.251 350 I C 2.561 178.707 176.117 0.049 0.000 1.133 350 I CA 1.816 63.158 61.300 0.069 0.000 1.413 350 I CB -0.276 37.705 38.000 -0.031 0.000 1.073 350 I HN 0.669 nan 8.210 nan 0.000 0.424 351 E N 1.474 121.693 120.200 0.031 0.000 2.358 351 E HA -0.137 4.215 4.350 0.003 0.000 0.195 351 E C 2.027 178.633 176.600 0.009 0.000 1.010 351 E CA 0.904 57.312 56.400 0.013 0.000 0.856 351 E CB 0.115 29.816 29.700 0.002 0.000 0.795 351 E HN 0.446 nan 8.360 nan 0.000 0.504 352 A N 1.187 124.028 122.820 0.035 0.000 1.970 352 A HA 0.024 4.346 4.320 0.003 0.000 0.216 352 A C 2.147 179.729 177.584 -0.004 0.000 1.170 352 A CA 0.353 52.413 52.037 0.037 0.000 0.645 352 A CB -0.415 18.643 19.000 0.098 0.000 0.816 352 A HN 0.319 nan 8.150 nan 0.000 0.447 353 L N -0.143 121.064 121.223 -0.027 0.000 2.079 353 L HA -0.223 4.119 4.340 0.003 0.000 0.210 353 L C 1.811 178.614 176.870 -0.113 0.000 1.081 353 L CA 1.406 56.149 54.840 -0.161 0.000 0.752 353 L CB -0.592 41.339 42.059 -0.213 0.000 0.896 353 L HN 0.328 nan 8.230 nan 0.000 0.433 354 D N 0.185 120.551 120.400 -0.056 0.000 2.182 354 D HA -0.183 4.459 4.640 0.003 0.000 0.201 354 D C 2.110 178.385 176.300 -0.042 0.000 0.986 354 D CA 1.424 55.400 54.000 -0.040 0.000 0.847 354 D CB -0.037 40.752 40.800 -0.018 0.000 0.942 354 D HN 0.352 nan 8.370 nan 0.000 0.467 355 A N 0.276 123.071 122.820 -0.041 0.000 2.119 355 A HA 0.086 4.408 4.320 0.003 0.000 0.217 355 A C 0.947 178.503 177.584 -0.047 0.000 1.153 355 A CA 0.282 52.298 52.037 -0.035 0.000 0.692 355 A CB -0.072 18.914 19.000 -0.024 0.000 0.799 355 A HN 0.133 nan 8.150 nan 0.000 0.458 356 V N -0.788 119.083 119.914 -0.073 0.000 2.398 356 V HA 0.414 4.535 4.120 0.003 0.000 0.286 356 V C -0.688 175.359 176.094 -0.078 0.000 1.026 356 V CA -1.310 60.941 62.300 -0.082 0.000 0.868 356 V CB 1.330 33.081 31.823 -0.120 0.000 0.982 356 V HN 0.200 nan 8.190 nan 0.000 0.443 357 D N 4.980 125.346 120.400 -0.056 0.000 2.401 357 D HA 0.413 5.054 4.640 0.003 0.000 0.254 357 D C -0.409 175.861 176.300 -0.050 0.000 1.192 357 D CA 0.530 54.504 54.000 -0.044 0.000 0.885 357 D CB 0.561 41.343 40.800 -0.030 0.000 1.147 357 D HN 0.818 nan 8.370 nan 0.000 0.478 358 M N 4.010 123.582 119.600 -0.046 0.000 2.373 358 M HA 0.320 4.802 4.480 0.003 0.000 0.290 358 M C -2.839 173.448 176.300 -0.022 0.000 1.143 358 M CA -1.534 53.739 55.300 -0.044 0.000 0.949 358 M CB 2.175 34.723 32.600 -0.087 0.000 1.756 358 M HN -0.000 nan 8.290 nan 0.000 0.494 359 P HA 0.061 nan 4.420 nan 0.000 0.261 359 P C -0.634 176.672 177.300 0.010 0.000 1.173 359 P CA 0.354 63.456 63.100 0.004 0.000 0.760 359 P CB 0.449 32.156 31.700 0.013 0.000 0.783 360 D N 2.408 122.812 120.400 0.007 0.000 2.264 360 D HA -0.097 4.545 4.640 0.003 0.000 0.208 360 D C 1.682 177.994 176.300 0.019 0.000 0.966 360 D CA 1.039 55.045 54.000 0.009 0.000 0.864 360 D CB -0.062 40.742 40.800 0.005 0.000 0.933 360 D HN 0.431 nan 8.370 nan 0.000 0.499 361 R N 0.195 120.707 120.500 0.019 0.000 2.115 361 R HA -0.002 4.340 4.340 0.003 0.000 0.226 361 R C 2.130 178.450 176.300 0.034 0.000 1.100 361 R CA 0.627 56.739 56.100 0.020 0.000 0.980 361 R CB -0.319 29.987 30.300 0.011 0.000 0.875 361 R HN 0.117 nan 8.270 nan 0.000 0.445 362 V N 1.329 121.276 119.914 0.055 0.000 2.323 362 V HA -0.176 3.946 4.120 0.003 0.000 0.244 362 V C 2.543 178.762 176.094 0.208 0.000 1.041 362 V CA 1.563 63.933 62.300 0.116 0.000 1.025 362 V CB -0.640 31.268 31.823 0.141 0.000 0.656 362 V HN 0.278 nan 8.190 nan 0.000 0.451 363 R N 0.319 120.892 120.500 0.122 0.000 2.096 363 R HA -0.256 4.086 4.340 0.003 0.000 0.240 363 R C 2.002 178.361 176.300 0.097 0.000 1.139 363 R CA 2.456 58.602 56.100 0.077 0.000 0.952 363 R CB -0.454 29.845 30.300 -0.002 0.000 0.854 363 R HN 0.494 nan 8.270 nan 0.000 0.436 364 D N -0.373 120.068 120.400 0.068 0.000 2.149 364 D HA -0.127 4.515 4.640 0.003 0.000 0.198 364 D C 2.073 178.408 176.300 0.059 0.000 0.990 364 D CA 1.208 55.242 54.000 0.056 0.000 0.839 364 D CB -0.025 40.796 40.800 0.035 0.000 0.948 364 D HN 0.249 nan 8.370 nan 0.000 0.460 365 R N -0.938 119.587 120.500 0.042 0.000 2.075 365 R HA -0.024 4.318 4.340 0.003 0.000 0.232 365 R C 2.208 178.483 176.300 -0.042 0.000 1.126 365 R CA 0.671 56.755 56.100 -0.027 0.000 0.963 365 R CB -0.305 29.938 30.300 -0.095 0.000 0.858 365 R HN 0.210 nan 8.270 nan 0.000 0.435 366 F N 0.259 120.181 119.950 -0.047 0.000 2.171 366 F HA -0.186 4.343 4.527 0.003 0.000 0.300 366 F C 2.503 178.323 175.800 0.034 0.000 1.090 366 F CA 1.413 59.372 58.000 -0.067 0.000 1.293 366 F CB -0.247 38.569 39.000 -0.306 0.000 1.013 366 F HN -0.014 nan 8.300 nan 0.000 0.486 367 T N -0.489 114.185 114.554 0.200 0.000 2.788 367 T HA -0.176 4.176 4.350 0.003 0.000 0.268 367 T C 2.173 176.970 174.700 0.163 0.000 1.044 367 T CA 1.253 63.450 62.100 0.161 0.000 1.139 367 T CB -0.469 68.464 68.868 0.108 0.000 0.867 367 T HN 0.303 nan 8.240 nan 0.000 0.454 368 A N 0.706 123.603 122.820 0.128 0.000 1.968 368 A HA 0.163 4.485 4.320 0.003 0.000 0.217 368 A C 2.232 179.910 177.584 0.157 0.000 1.169 368 A CA 0.782 52.894 52.037 0.124 0.000 0.638 368 A CB -0.604 18.437 19.000 0.069 0.000 0.812 368 A HN 0.455 nan 8.150 nan 0.000 0.446 369 L N -0.718 120.586 121.223 0.136 0.000 2.056 369 L HA -0.176 4.166 4.340 0.003 0.000 0.207 369 L C 3.079 180.097 176.870 0.248 0.000 1.078 369 L CA 1.020 55.957 54.840 0.162 0.000 0.749 369 L CB -0.476 41.637 42.059 0.090 0.000 0.901 369 L HN 0.423 nan 8.230 nan 0.000 0.433 370 A N 0.010 122.972 122.820 0.236 0.000 1.940 370 A HA -0.238 4.084 4.320 0.003 0.000 0.219 370 A C 1.841 179.604 177.584 0.298 0.000 1.176 370 A CA 2.109 54.252 52.037 0.177 0.000 0.631 370 A CB -0.483 18.538 19.000 0.035 0.000 0.814 370 A HN 0.399 nan 8.150 nan 0.000 0.446 371 D N -1.306 119.297 120.400 0.338 0.000 2.183 371 D HA -0.069 4.573 4.640 0.003 0.000 0.203 371 D C 1.553 177.997 176.300 0.240 0.000 0.969 371 D CA 0.864 55.061 54.000 0.327 0.000 0.842 371 D CB -0.493 40.459 40.800 0.253 0.000 0.957 371 D HN 0.535 nan 8.370 nan 0.000 0.484 372 F N 1.349 121.373 119.950 0.124 0.000 2.216 372 F HA -0.174 4.355 4.527 0.003 0.000 0.300 372 F C 2.094 177.969 175.800 0.125 0.000 1.085 372 F CA 0.797 58.855 58.000 0.097 0.000 1.326 372 F CB 0.021 39.063 39.000 0.070 0.000 1.027 372 F HN -0.238 nan 8.300 nan 0.000 0.497 373 V N 0.703 120.726 119.914 0.182 0.000 2.469 373 V HA -0.175 3.947 4.120 0.003 0.000 0.251 373 V C 1.074 177.214 176.094 0.077 0.000 1.064 373 V CA 1.231 63.641 62.300 0.184 0.000 1.066 373 V CB -0.523 31.461 31.823 0.269 0.000 0.667 373 V HN 0.231 nan 8.190 nan 0.000 0.461 374 V N -1.469 118.473 119.914 0.046 0.000 2.567 374 V HA 0.771 4.893 4.120 0.003 0.000 0.289 374 V C -0.263 175.772 176.094 -0.099 0.000 1.049 374 V CA -0.340 61.946 62.300 -0.023 0.000 0.969 374 V CB 1.525 33.337 31.823 -0.018 0.000 0.995 374 V HN -0.064 nan 8.190 nan 0.000 0.471 375 V N 0.000 119.850 119.914 -0.107 0.000 2.409 375 V HA 0.000 4.122 4.120 0.003 0.000 0.244 375 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 375 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 375 V HN 0.000 nan 8.190 nan 0.000 0.556