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 1bt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 P HA 0.469 nan 4.420 nan 0.000 0.274 2 P C -0.291 176.993 177.300 -0.027 0.000 1.237 2 P CA -0.074 63.034 63.100 0.013 0.000 0.793 2 P CB 0.565 32.242 31.700 -0.038 0.000 0.977 3 I N 0.288 120.848 120.570 -0.016 0.000 2.474 3 I HA 0.275 4.445 4.170 0.000 0.000 0.287 3 I C -0.055 176.019 176.117 -0.071 0.000 1.048 3 I CA -0.047 61.230 61.300 -0.039 0.000 1.383 3 I CB 0.549 38.582 38.000 0.056 0.000 1.412 3 I HN 0.363 nan 8.210 nan 0.000 0.531 4 Q N 5.717 125.485 119.800 -0.054 0.000 2.377 4 Q HA 0.774 5.114 4.340 0.000 0.000 0.271 4 Q C -0.551 175.400 176.000 -0.082 0.000 1.077 4 Q CA -1.180 54.568 55.803 -0.092 0.000 0.820 4 Q CB 1.528 30.226 28.738 -0.066 0.000 1.347 4 Q HN 1.003 nan 8.270 nan 0.000 0.444 5 A N 3.465 126.210 122.820 -0.125 0.000 2.600 5 A HA 0.136 4.456 4.320 0.000 0.000 0.244 5 A C -1.779 175.701 177.584 -0.174 0.000 1.016 5 A CA -0.440 51.524 52.037 -0.122 0.000 0.778 5 A CB -0.765 18.147 19.000 -0.146 0.000 0.920 5 A HN 0.652 nan 8.150 nan 0.000 0.513 6 P HA 0.091 nan 4.420 nan 0.000 0.271 6 P C -0.540 176.569 177.300 -0.319 0.000 1.244 6 P CA -0.064 62.770 63.100 -0.442 0.000 0.793 6 P CB 0.562 31.535 31.700 -1.211 0.000 0.984 7 E N 0.993 121.083 120.200 -0.184 0.000 2.028 7 E HA 0.124 4.474 4.350 0.000 0.000 0.266 7 E C 1.220 177.805 176.600 -0.025 0.000 0.962 7 E CA -0.655 55.692 56.400 -0.088 0.000 0.784 7 E CB 0.252 29.930 29.700 -0.035 0.000 1.114 7 E HN 0.243 nan 8.360 nan 0.000 0.414 8 I N 1.697 122.252 120.570 -0.024 0.000 2.231 8 I HA -0.394 3.776 4.170 0.000 0.000 0.251 8 I C 2.195 178.383 176.117 0.118 0.000 1.076 8 I CA 1.786 63.147 61.300 0.102 0.000 1.347 8 I CB -1.502 36.548 38.000 0.083 0.000 1.038 8 I HN 0.388 nan 8.210 nan 0.000 0.429 9 S N 0.172 115.912 115.700 0.066 0.000 2.406 9 S HA -0.096 4.375 4.470 0.000 0.000 0.228 9 S C 1.716 176.347 174.600 0.052 0.000 1.020 9 S CA 0.480 58.713 58.200 0.055 0.000 0.965 9 S CB -0.206 63.015 63.200 0.034 0.000 0.798 9 S HN 0.234 nan 8.310 nan 0.000 0.488 10 K N 1.114 121.548 120.400 0.057 0.000 2.487 10 K HA 0.265 4.585 4.320 0.000 0.000 0.192 10 K C 0.423 177.067 176.600 0.073 0.000 1.027 10 K CA -0.499 55.820 56.287 0.053 0.000 1.054 10 K CB -1.154 31.372 32.500 0.044 0.000 0.824 10 K HN 0.512 nan 8.250 nan 0.000 0.510 11 c N 1.686 120.344 118.600 0.098 0.000 2.465 11 c HA -0.004 4.566 4.570 0.000 0.000 0.402 11 c C 0.468 174.546 174.090 -0.020 0.000 1.448 11 c CA -0.788 55.570 56.329 0.049 0.000 1.589 11 c CB -0.652 41.874 42.510 0.026 0.000 2.535 11 c HN 0.202 nan 8.230 nan 0.000 0.600 12 V N 8.562 128.437 119.914 -0.065 0.000 2.415 12 V HA 0.235 4.355 4.120 0.000 0.000 0.267 12 V C 0.323 176.372 176.094 -0.075 0.000 1.042 12 V CA -0.023 62.241 62.300 -0.060 0.000 1.000 12 V CB 0.427 32.216 31.823 -0.057 0.000 1.015 12 V HN 0.677 nan 8.190 nan 0.000 0.478 13 V N 7.326 127.212 119.914 -0.047 0.000 2.357 13 V HA 0.424 4.544 4.120 0.000 0.000 0.284 13 V C -1.654 174.419 176.094 -0.035 0.000 1.018 13 V CA -1.171 61.104 62.300 -0.041 0.000 0.841 13 V CB 1.146 32.955 31.823 -0.025 0.000 0.991 13 V HN 0.779 nan 8.190 nan 0.000 0.437 14 P HA 0.495 nan 4.420 nan 0.000 0.293 14 P C -2.711 174.549 177.300 -0.066 0.000 1.304 14 P CA -1.724 61.345 63.100 -0.052 0.000 0.767 14 P CB -0.054 31.612 31.700 -0.057 0.000 1.247 15 P HA 0.045 nan 4.420 nan 0.000 0.271 15 P C -0.046 177.213 177.300 -0.069 0.000 1.244 15 P CA 0.070 63.115 63.100 -0.091 0.000 0.793 15 P CB 0.195 31.843 31.700 -0.086 0.000 0.984 16 A N 0.878 123.664 122.820 -0.057 0.000 2.208 16 A HA -0.016 4.305 4.320 0.000 0.000 0.209 16 A C 0.695 178.256 177.584 -0.038 0.000 1.161 16 A CA 1.176 53.190 52.037 -0.039 0.000 0.782 16 A CB -0.545 18.443 19.000 -0.021 0.000 0.816 16 A HN 0.476 nan 8.150 nan 0.000 0.477 17 D N -1.146 119.229 120.400 -0.043 0.000 2.556 17 D HA 0.146 4.786 4.640 0.000 0.000 0.237 17 D C -0.378 175.883 176.300 -0.065 0.000 1.296 17 D CA -0.323 53.654 54.000 -0.040 0.000 0.807 17 D CB 0.225 41.017 40.800 -0.013 0.000 1.084 17 D HN 0.260 nan 8.370 nan 0.000 0.510 18 L N 4.049 125.208 121.223 -0.106 0.000 2.513 18 L HA 0.150 4.490 4.340 0.000 0.000 0.272 18 L C -1.906 174.826 176.870 -0.232 0.000 1.187 18 L CA -0.681 54.026 54.840 -0.221 0.000 0.895 18 L CB 0.143 42.060 42.059 -0.236 0.000 1.147 18 L HN -0.140 nan 8.230 nan 0.000 0.483 19 P HA 0.243 nan 4.420 nan 0.000 0.274 19 P C -2.713 174.475 177.300 -0.188 0.000 1.237 19 P CA -1.469 61.522 63.100 -0.182 0.000 0.793 19 P CB -0.078 31.550 31.700 -0.120 0.000 0.977 20 P HA 0.112 nan 4.420 nan 0.000 0.268 20 P C 0.924 178.177 177.300 -0.078 0.000 1.205 20 P CA 1.127 64.175 63.100 -0.086 0.000 0.771 20 P CB -0.101 31.566 31.700 -0.055 0.000 0.858 21 G N 1.323 110.083 108.800 -0.067 0.000 2.143 21 G HA2 -0.146 3.814 3.960 0.000 0.000 0.249 21 G HA3 -0.146 3.814 3.960 0.000 0.000 0.249 21 G C 0.451 175.328 174.900 -0.038 0.000 0.981 21 G CA -0.115 44.963 45.100 -0.037 0.000 0.665 21 G HN 0.833 nan 8.290 nan 0.000 0.528 22 A N -0.129 122.611 122.820 -0.134 0.000 2.531 22 A HA 0.535 4.855 4.320 0.000 0.000 0.236 22 A C 1.755 179.352 177.584 0.021 0.000 1.062 22 A CA 0.868 52.779 52.037 -0.210 0.000 0.760 22 A CB 0.551 19.272 19.000 -0.466 0.000 0.995 22 A HN 1.700 nan 8.150 nan 0.000 0.501 23 V N 0.880 120.929 119.914 0.226 0.000 3.633 23 V HA 0.376 4.496 4.120 0.000 0.000 0.283 23 V C 0.430 176.617 176.094 0.156 0.000 1.305 23 V CA 0.753 63.160 62.300 0.179 0.000 1.153 23 V CB -1.656 30.280 31.823 0.189 0.000 0.950 23 V HN 1.368 nan 8.190 nan 0.000 0.432 24 V N -1.937 118.080 119.914 0.172 0.000 2.971 24 V HA 0.769 4.889 4.120 0.000 0.000 0.309 24 V C -0.143 175.979 176.094 0.047 0.000 1.130 24 V CA 0.042 62.420 62.300 0.129 0.000 0.964 24 V CB 2.070 34.023 31.823 0.216 0.000 1.029 24 V HN 0.349 nan 8.190 nan 0.000 0.427 25 D N 0.804 121.220 120.400 0.027 0.000 2.474 25 D HA 0.267 4.908 4.640 0.000 0.000 0.213 25 D C 0.184 176.480 176.300 -0.006 0.000 1.120 25 D CA 0.250 54.245 54.000 -0.007 0.000 0.836 25 D CB 0.249 41.043 40.800 -0.009 0.000 1.019 25 D HN 0.618 nan 8.370 nan 0.000 0.507 26 N N -0.412 118.297 118.700 0.016 0.000 2.324 26 N HA 0.233 4.973 4.740 0.000 0.000 0.285 26 N C -1.498 174.026 175.510 0.023 0.000 1.076 26 N CA -0.688 52.364 53.050 0.004 0.000 0.864 26 N CB 1.837 40.328 38.487 0.006 0.000 1.632 26 N HN 0.008 nan 8.380 nan 0.000 0.478 27 c N 2.022 120.615 118.600 -0.011 0.000 2.741 27 c HA 0.420 4.990 4.570 0.000 0.000 0.267 27 c C -0.116 173.940 174.090 -0.057 0.000 1.549 27 c CA -0.655 55.675 56.329 0.000 0.000 1.772 27 c CB -1.795 40.715 42.510 0.000 0.000 2.962 27 c HN 0.641 nan 8.230 nan 0.000 0.514 28 c N 3.926 122.504 118.600 -0.037 0.000 2.330 28 c HA 0.481 5.051 4.570 0.000 0.000 0.344 28 c C -1.260 172.869 174.090 0.065 0.000 1.273 28 c CA -0.892 55.420 56.329 -0.028 0.000 1.879 28 c CB 0.373 42.873 42.510 -0.017 0.000 2.376 28 c HN 0.512 nan 8.230 nan 0.000 0.534 29 P HA 0.281 nan 4.420 nan 0.000 0.275 29 P C -2.771 174.621 177.300 0.153 0.000 1.266 29 P CA -1.032 62.179 63.100 0.185 0.000 0.793 29 P CB -0.404 31.505 31.700 0.349 0.000 1.074 30 P HA 0.061 nan 4.420 nan 0.000 0.268 30 P C -0.237 177.182 177.300 0.198 0.000 1.205 30 P CA -0.014 63.122 63.100 0.059 0.000 0.771 30 P CB 0.228 31.867 31.700 -0.101 0.000 0.858 31 V N 2.479 122.482 119.914 0.148 0.000 2.763 31 V HA 0.170 4.290 4.120 0.000 0.000 0.306 31 V C 0.754 176.968 176.094 0.200 0.000 1.059 31 V CA 0.312 62.704 62.300 0.153 0.000 1.138 31 V CB 0.223 32.101 31.823 0.093 0.000 0.940 31 V HN 0.656 nan 8.190 nan 0.000 0.489 32 A N 3.829 126.746 122.820 0.161 0.000 2.269 32 A HA 0.497 4.817 4.320 0.000 0.000 0.302 32 A C 1.145 178.768 177.584 0.065 0.000 1.266 32 A CA 0.178 52.287 52.037 0.120 0.000 0.894 32 A CB 0.721 19.700 19.000 -0.035 0.000 1.147 32 A HN 1.108 nan 8.150 nan 0.000 0.537 33 S N 2.019 117.763 115.700 0.074 0.000 2.436 33 S HA -0.031 4.439 4.470 0.000 0.000 0.228 33 S C 0.545 175.162 174.600 0.028 0.000 1.014 33 S CA 0.796 59.025 58.200 0.047 0.000 0.950 33 S CB -0.373 62.858 63.200 0.052 0.000 0.784 33 S HN 0.997 nan 8.310 nan 0.000 0.504 34 N N -0.313 118.402 118.700 0.023 0.000 2.324 34 N HA 0.543 5.283 4.740 0.000 0.000 0.285 34 N C -1.539 173.959 175.510 -0.020 0.000 1.076 34 N CA -0.817 52.237 53.050 0.006 0.000 0.864 34 N CB 1.306 39.804 38.487 0.019 0.000 1.632 34 N HN 0.230 nan 8.380 nan 0.000 0.478 35 I N 1.443 121.993 120.570 -0.034 0.000 2.785 35 I HA 0.630 4.800 4.170 0.000 0.000 0.302 35 I C -0.470 175.628 176.117 -0.032 0.000 1.069 35 I CA -1.376 59.887 61.300 -0.062 0.000 1.045 35 I CB 2.111 40.058 38.000 -0.089 0.000 1.236 35 I HN 0.523 nan 8.210 nan 0.000 0.429 36 V N -0.423 119.478 119.914 -0.022 0.000 2.962 36 V HA 0.572 4.692 4.120 0.000 0.000 0.313 36 V C -1.002 175.104 176.094 0.020 0.000 1.099 36 V CA -0.848 61.458 62.300 0.009 0.000 0.971 36 V CB 2.164 34.011 31.823 0.040 0.000 1.028 36 V HN 0.536 nan 8.190 nan 0.000 0.430 37 D N 1.935 122.348 120.400 0.021 0.000 2.312 37 D HA 0.244 4.884 4.640 0.000 0.000 0.252 37 D C -0.817 175.535 176.300 0.086 0.000 1.150 37 D CA 0.244 54.260 54.000 0.026 0.000 0.870 37 D CB 1.360 42.158 40.800 -0.003 0.000 1.153 37 D HN 0.716 nan 8.370 nan 0.000 0.457 38 Y N 3.002 123.284 120.300 -0.029 0.000 2.465 38 Y HA 0.046 4.597 4.550 0.000 0.000 0.331 38 Y C 0.135 176.065 175.900 0.049 0.000 1.102 38 Y CA 0.067 58.186 58.100 0.033 0.000 1.358 38 Y CB 0.474 38.964 38.460 0.050 0.000 1.213 38 Y HN -0.004 nan 8.280 nan 0.000 0.525 39 K N 7.741 127.877 120.400 -0.439 0.000 2.274 39 K HA 0.314 4.634 4.320 0.000 0.000 0.262 39 K C -0.860 175.384 176.600 -0.594 0.000 0.961 39 K CA -0.763 55.325 56.287 -0.331 0.000 0.833 39 K CB 1.853 34.243 32.500 -0.184 0.000 1.102 39 K HN 0.733 nan 8.250 nan 0.000 0.436 40 L N 5.410 126.463 121.223 -0.283 0.000 2.513 40 L HA 0.067 4.407 4.340 0.000 0.000 0.272 40 L C -1.257 175.559 176.870 -0.089 0.000 1.187 40 L CA -1.123 53.636 54.840 -0.134 0.000 0.895 40 L CB 0.006 42.084 42.059 0.031 0.000 1.147 40 L HN 0.359 nan 8.230 nan 0.000 0.483 41 P HA 0.167 nan 4.420 nan 0.000 0.275 41 P C -0.907 176.417 177.300 0.040 0.000 1.266 41 P CA -0.683 62.433 63.100 0.026 0.000 0.793 41 P CB 0.762 32.521 31.700 0.098 0.000 1.074 42 A N 0.948 123.785 122.820 0.030 0.000 2.451 42 A HA 0.224 4.544 4.320 0.000 0.000 0.266 42 A C 0.364 177.967 177.584 0.031 0.000 1.119 42 A CA -0.448 51.602 52.037 0.022 0.000 0.786 42 A CB -0.553 18.456 19.000 0.015 0.000 1.061 42 A HN 0.335 nan 8.150 nan 0.000 0.503 43 V N 4.783 124.711 119.914 0.024 0.000 2.377 43 V HA 0.009 4.129 4.120 0.000 0.000 0.254 43 V C 1.643 177.743 176.094 0.011 0.000 1.060 43 V CA 1.143 63.455 62.300 0.021 0.000 1.068 43 V CB -0.505 31.323 31.823 0.008 0.000 1.113 43 V HN 1.106 nan 8.190 nan 0.000 0.484 44 T N 0.567 115.130 114.554 0.015 0.000 3.035 44 T HA 0.035 4.385 4.350 0.000 0.000 0.259 44 T C 0.749 175.451 174.700 0.004 0.000 1.078 44 T CA 0.328 62.434 62.100 0.010 0.000 1.132 44 T CB 0.159 69.036 68.868 0.014 0.000 0.900 44 T HN 0.536 nan 8.240 nan 0.000 0.480 45 T N 2.362 116.918 114.554 0.004 0.000 3.031 45 T HA 0.541 4.891 4.350 0.000 0.000 0.305 45 T C -0.990 173.705 174.700 -0.009 0.000 0.985 45 T CA -0.690 61.408 62.100 -0.002 0.000 1.008 45 T CB 1.706 70.575 68.868 0.001 0.000 1.005 45 T HN 0.214 nan 8.240 nan 0.000 0.444 46 M N 4.201 123.791 119.600 -0.017 0.000 2.188 46 M HA 0.305 4.785 4.480 0.000 0.000 0.354 46 M C -0.309 175.969 176.300 -0.037 0.000 1.342 46 M CA 0.099 55.383 55.300 -0.026 0.000 1.117 46 M CB -0.052 32.527 32.600 -0.035 0.000 1.670 46 M HN 0.299 nan 8.290 nan 0.000 0.466 47 K N 4.218 124.593 120.400 -0.042 0.000 2.234 47 K HA 0.486 4.806 4.320 0.000 0.000 0.282 47 K C -1.141 175.392 176.600 -0.112 0.000 1.039 47 K CA -0.745 55.486 56.287 -0.092 0.000 0.928 47 K CB 1.060 33.481 32.500 -0.131 0.000 1.039 47 K HN 0.486 nan 8.250 nan 0.000 0.470 48 V N 4.192 124.020 119.914 -0.143 0.000 2.398 48 V HA 0.234 4.354 4.120 0.000 0.000 0.286 48 V C 0.112 176.085 176.094 -0.202 0.000 1.026 48 V CA -0.860 61.361 62.300 -0.132 0.000 0.868 48 V CB 1.150 32.931 31.823 -0.070 0.000 0.982 48 V HN 0.672 nan 8.190 nan 0.000 0.443 49 R N 6.663 127.027 120.500 -0.227 0.000 2.216 49 R HA 0.323 4.663 4.340 0.000 0.000 0.332 49 R C -2.500 173.872 176.300 0.121 0.000 1.056 49 R CA -1.466 54.526 56.100 -0.179 0.000 0.901 49 R CB 1.031 31.112 30.300 -0.365 0.000 1.039 49 R HN 0.474 nan 8.270 nan 0.000 0.456 50 P HA 0.112 nan 4.420 nan 0.000 0.282 50 P C -0.782 176.173 177.300 -0.575 0.000 1.249 50 P CA -0.398 62.590 63.100 -0.187 0.000 0.806 50 P CB 1.299 32.882 31.700 -0.196 0.000 0.984 51 A N 2.781 125.189 122.820 -0.687 0.000 2.440 51 A HA 0.416 4.736 4.320 0.000 0.000 0.251 51 A C 1.607 178.998 177.584 -0.323 0.000 1.089 51 A CA 0.156 51.617 52.037 -0.960 0.000 0.779 51 A CB -0.169 18.604 19.000 -0.379 0.000 1.022 51 A HN 0.596 nan 8.150 nan 0.000 0.492 52 A N 1.461 124.202 122.820 -0.131 0.000 1.969 52 A HA -0.078 4.242 4.320 0.000 0.000 0.218 52 A C 1.506 179.239 177.584 0.248 0.000 1.169 52 A CA 1.676 53.814 52.037 0.167 0.000 0.635 52 A CB -1.036 18.097 19.000 0.223 0.000 0.810 52 A HN 1.196 nan 8.150 nan 0.000 0.445 53 H N -1.212 117.884 119.070 0.042 0.000 2.572 53 H HA 0.257 4.814 4.556 0.000 0.000 0.278 53 H C 0.642 176.007 175.328 0.063 0.000 1.050 53 H CA 1.004 57.089 56.048 0.061 0.000 1.168 53 H CB -0.339 29.454 29.762 0.051 0.000 1.316 53 H HN 0.328 nan 8.280 nan 0.000 0.610 54 T N -3.018 111.391 114.554 -0.241 0.000 3.488 54 T HA 0.219 4.569 4.350 0.000 0.000 0.312 54 T C 0.071 174.709 174.700 -0.104 0.000 0.931 54 T CA -0.615 61.343 62.100 -0.237 0.000 0.982 54 T CB -0.425 68.225 68.868 -0.363 0.000 1.198 54 T HN 0.176 nan 8.240 nan 0.000 0.545 55 M N 3.627 123.209 119.600 -0.030 0.000 2.233 55 M HA 0.332 4.812 4.480 0.000 0.000 0.350 55 M C 0.173 176.450 176.300 -0.039 0.000 1.176 55 M CA -0.377 54.895 55.300 -0.046 0.000 1.150 55 M CB 0.642 33.204 32.600 -0.063 0.000 1.530 55 M HN 0.353 nan 8.290 nan 0.000 0.459 56 D N 2.590 122.959 120.400 -0.052 0.000 2.387 56 D HA 0.109 4.749 4.640 0.000 0.000 0.251 56 D C 0.300 176.570 176.300 -0.051 0.000 1.141 56 D CA -0.537 53.440 54.000 -0.038 0.000 0.987 56 D CB 1.110 41.891 40.800 -0.031 0.000 1.116 56 D HN 0.588 nan 8.370 nan 0.000 0.491 57 K N 0.051 120.431 120.400 -0.033 0.000 2.074 57 K HA -0.192 4.128 4.320 0.000 0.000 0.209 57 K C 1.190 177.763 176.600 -0.046 0.000 1.048 57 K CA 1.699 57.965 56.287 -0.036 0.000 0.926 57 K CB -0.011 32.479 32.500 -0.017 0.000 0.713 57 K HN 0.400 nan 8.250 nan 0.000 0.444 58 D N -0.157 120.222 120.400 -0.035 0.000 2.149 58 D HA -0.123 4.517 4.640 0.000 0.000 0.201 58 D C 1.795 178.078 176.300 -0.028 0.000 0.972 58 D CA 1.121 55.105 54.000 -0.028 0.000 0.835 58 D CB 0.043 40.833 40.800 -0.018 0.000 0.966 58 D HN 0.337 nan 8.370 nan 0.000 0.476 59 A N 1.409 124.204 122.820 -0.042 0.000 1.873 59 A HA -0.094 4.226 4.320 0.000 0.000 0.215 59 A C 2.332 179.877 177.584 -0.065 0.000 1.186 59 A CA 0.635 52.649 52.037 -0.038 0.000 0.616 59 A CB -0.673 18.289 19.000 -0.064 0.000 0.823 59 A HN 0.105 nan 8.150 nan 0.000 0.442 60 I N -0.150 120.315 120.570 -0.175 0.000 2.286 60 I HA -0.291 3.880 4.170 0.000 0.000 0.248 60 I C 2.878 178.906 176.117 -0.149 0.000 1.115 60 I CA 1.068 62.161 61.300 -0.345 0.000 1.392 60 I CB -0.258 37.484 38.000 -0.428 0.000 1.065 60 I HN 0.375 nan 8.210 nan 0.000 0.418 61 A N 0.236 123.007 122.820 -0.081 0.000 1.969 61 A HA -0.200 4.121 4.320 0.000 0.000 0.218 61 A C 2.346 179.916 177.584 -0.023 0.000 1.169 61 A CA 1.350 53.358 52.037 -0.048 0.000 0.635 61 A CB -0.348 18.628 19.000 -0.040 0.000 0.810 61 A HN 0.288 nan 8.150 nan 0.000 0.445 62 K N -1.509 118.900 120.400 0.014 0.000 2.057 62 K HA -0.092 4.228 4.320 0.000 0.000 0.206 62 K C 1.784 178.394 176.600 0.017 0.000 1.050 62 K CA 1.308 57.603 56.287 0.013 0.000 0.935 62 K CB -0.292 32.258 32.500 0.082 0.000 0.715 62 K HN 0.402 nan 8.250 nan 0.000 0.439 63 F N 1.573 121.490 119.950 -0.055 0.000 2.095 63 F HA -0.147 4.381 4.527 0.000 0.000 0.298 63 F C 2.020 177.779 175.800 -0.067 0.000 1.104 63 F CA 1.391 59.385 58.000 -0.011 0.000 1.232 63 F CB -0.911 38.150 39.000 0.101 0.000 0.987 63 F HN 0.037 nan 8.300 nan 0.000 0.475 64 A N -0.124 122.646 122.820 -0.082 0.000 1.930 64 A HA -0.192 4.128 4.320 0.000 0.000 0.217 64 A C 2.186 179.691 177.584 -0.133 0.000 1.175 64 A CA 1.794 53.727 52.037 -0.174 0.000 0.627 64 A CB -0.705 18.229 19.000 -0.111 0.000 0.815 64 A HN 0.322 nan 8.150 nan 0.000 0.443 65 K N 0.521 120.860 120.400 -0.101 0.000 2.009 65 K HA -0.043 4.277 4.320 0.000 0.000 0.210 65 K C 2.044 178.565 176.600 -0.131 0.000 1.049 65 K CA 1.891 58.118 56.287 -0.101 0.000 0.929 65 K CB -0.854 31.592 32.500 -0.089 0.000 0.714 65 K HN 0.308 nan 8.250 nan 0.000 0.440 66 A N 0.248 122.958 122.820 -0.182 0.000 1.859 66 A HA -0.188 4.132 4.320 0.000 0.000 0.217 66 A C 2.413 179.897 177.584 -0.167 0.000 1.198 66 A CA 2.420 54.316 52.037 -0.235 0.000 0.629 66 A CB -1.159 17.571 19.000 -0.449 0.000 0.830 66 A HN 0.146 nan 8.150 nan 0.000 0.446 67 V N 0.399 120.228 119.914 -0.143 0.000 2.332 67 V HA -0.311 3.809 4.120 0.000 0.000 0.248 67 V C 2.597 178.629 176.094 -0.103 0.000 1.055 67 V CA 2.443 64.691 62.300 -0.086 0.000 1.038 67 V CB -0.839 30.905 31.823 -0.131 0.000 0.651 67 V HN 0.804 nan 8.190 nan 0.000 0.450 68 E N -0.083 120.042 120.200 -0.124 0.000 2.058 68 E HA -0.239 4.111 4.350 0.000 0.000 0.194 68 E C 2.248 178.802 176.600 -0.076 0.000 0.997 68 E CA 1.455 57.791 56.400 -0.107 0.000 0.801 68 E CB -0.083 29.564 29.700 -0.089 0.000 0.746 68 E HN 0.400 nan 8.360 nan 0.000 0.450 69 L N 0.701 121.879 121.223 -0.076 0.000 2.046 69 L HA -0.161 4.180 4.340 0.000 0.000 0.208 69 L C 2.639 179.485 176.870 -0.041 0.000 1.077 69 L CA 1.618 56.423 54.840 -0.058 0.000 0.747 69 L CB -1.116 40.898 42.059 -0.075 0.000 0.896 69 L HN 0.413 nan 8.230 nan 0.000 0.432 70 M N -0.437 119.134 119.600 -0.048 0.000 2.117 70 M HA -0.246 4.234 4.480 0.000 0.000 0.262 70 M C 2.162 178.503 176.300 0.068 0.000 1.065 70 M CA 1.709 57.002 55.300 -0.012 0.000 1.114 70 M CB -0.034 32.544 32.600 -0.038 0.000 1.361 70 M HN 0.090 nan 8.290 nan 0.000 0.408 71 K N -0.160 120.263 120.400 0.037 0.000 2.211 71 K HA -0.030 4.290 4.320 0.000 0.000 0.203 71 K C 1.671 178.308 176.600 0.062 0.000 1.050 71 K CA 1.156 57.460 56.287 0.029 0.000 0.945 71 K CB -0.102 32.304 32.500 -0.157 0.000 0.732 71 K HN 0.418 nan 8.250 nan 0.000 0.451 72 A N 0.975 123.809 122.820 0.022 0.000 2.208 72 A HA 0.099 4.419 4.320 0.000 0.000 0.209 72 A C 0.896 178.498 177.584 0.030 0.000 1.161 72 A CA 0.047 52.096 52.037 0.021 0.000 0.782 72 A CB -0.127 18.870 19.000 -0.004 0.000 0.816 72 A HN 0.107 nan 8.150 nan 0.000 0.477 73 L N 0.370 121.617 121.223 0.040 0.000 2.476 73 L HA 0.199 4.539 4.340 0.000 0.000 0.264 73 L C -2.121 174.779 176.870 0.050 0.000 1.224 73 L CA -1.841 53.020 54.840 0.035 0.000 0.821 73 L CB 0.491 42.568 42.059 0.031 0.000 1.101 73 L HN 0.069 nan 8.230 nan 0.000 0.488 74 P HA 0.036 nan 4.420 nan 0.000 0.272 74 P C -0.273 177.061 177.300 0.057 0.000 1.223 74 P CA -0.136 62.988 63.100 0.041 0.000 0.784 74 P CB 0.831 32.546 31.700 0.025 0.000 0.923 75 A N 2.677 125.536 122.820 0.066 0.000 1.972 75 A HA -0.176 4.144 4.320 0.000 0.000 0.219 75 A C 1.421 179.043 177.584 0.062 0.000 1.169 75 A CA 1.792 53.879 52.037 0.084 0.000 0.635 75 A CB -1.053 17.992 19.000 0.075 0.000 0.810 75 A HN 0.681 nan 8.150 nan 0.000 0.446 76 D N -0.683 119.738 120.400 0.035 0.000 2.340 76 D HA -0.033 4.607 4.640 0.000 0.000 0.220 76 D C -0.232 176.056 176.300 -0.020 0.000 1.039 76 D CA -0.049 53.958 54.000 0.013 0.000 0.866 76 D CB -0.214 40.592 40.800 0.010 0.000 0.913 76 D HN 0.332 nan 8.370 nan 0.000 0.523 77 D N 2.270 122.664 120.400 -0.010 0.000 2.295 77 D HA 0.050 4.690 4.640 0.000 0.000 0.248 77 D C -1.271 174.992 176.300 -0.062 0.000 1.154 77 D CA -1.873 52.102 54.000 -0.043 0.000 0.857 77 D CB 2.403 43.198 40.800 -0.008 0.000 1.117 77 D HN -0.070 nan 8.370 nan 0.000 0.468 78 P HA -0.102 nan 4.420 nan 0.000 0.222 78 P C 0.908 178.198 177.300 -0.017 0.000 1.147 78 P CA 0.694 63.674 63.100 -0.199 0.000 0.790 78 P CB 0.426 31.682 31.700 -0.739 0.000 0.780 79 R N -0.366 120.127 120.500 -0.011 0.000 2.275 79 R HA 0.040 4.380 4.340 0.000 0.000 0.199 79 R C 1.221 177.543 176.300 0.038 0.000 0.989 79 R CA -0.171 55.951 56.100 0.037 0.000 1.016 79 R CB -0.623 29.687 30.300 0.017 0.000 0.918 79 R HN 0.305 nan 8.270 nan 0.000 0.473 80 N N 0.350 119.085 118.700 0.058 0.000 2.345 80 N HA -0.183 4.558 4.740 0.000 0.000 0.243 80 N C 0.815 176.409 175.510 0.139 0.000 1.246 80 N CA -0.129 52.983 53.050 0.103 0.000 0.863 80 N CB 0.395 38.957 38.487 0.125 0.000 1.096 80 N HN -0.030 nan 8.380 nan 0.000 0.446 81 F N 3.086 123.019 119.950 -0.028 0.000 2.063 81 F HA -0.272 4.256 4.527 0.000 0.000 0.298 81 F C 1.061 176.770 175.800 -0.153 0.000 1.109 81 F CA 1.673 59.590 58.000 -0.139 0.000 1.212 81 F CB -0.360 38.447 39.000 -0.322 0.000 0.973 81 F HN 0.634 nan 8.300 nan 0.000 0.480 82 Y N -0.118 120.412 120.300 0.384 0.000 2.263 82 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 82 Y C 2.581 178.591 175.900 0.182 0.000 1.130 82 Y CA 1.212 59.476 58.100 0.274 0.000 1.179 82 Y CB -0.915 37.719 38.460 0.290 0.000 0.998 82 Y HN 0.091 nan 8.280 nan 0.000 0.532 83 Q N 0.113 120.079 119.800 0.276 0.000 2.170 83 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 83 Q C 1.920 178.061 176.000 0.234 0.000 0.976 83 Q CA 1.114 57.043 55.803 0.210 0.000 0.858 83 Q CB -0.166 28.656 28.738 0.140 0.000 0.907 83 Q HN 0.537 nan 8.270 nan 0.000 0.433 84 Q N -0.775 119.159 119.800 0.223 0.000 2.230 84 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 84 Q C 1.770 178.017 176.000 0.411 0.000 0.963 84 Q CA 1.074 57.082 55.803 0.342 0.000 0.866 84 Q CB -0.027 28.905 28.738 0.324 0.000 0.931 84 Q HN 0.331 nan 8.270 nan 0.000 0.452 85 A N 0.385 123.348 122.820 0.239 0.000 1.970 85 A HA -0.018 4.302 4.320 0.000 0.000 0.216 85 A C 2.137 179.889 177.584 0.280 0.000 1.170 85 A CA 0.393 52.571 52.037 0.234 0.000 0.645 85 A CB -0.399 18.689 19.000 0.145 0.000 0.816 85 A HN 0.268 nan 8.150 nan 0.000 0.447 86 L N -0.471 120.913 121.223 0.268 0.000 2.083 86 L HA -0.173 4.167 4.340 0.000 0.000 0.209 86 L C 2.500 179.504 176.870 0.223 0.000 1.083 86 L CA 0.971 55.945 54.840 0.223 0.000 0.752 86 L CB -0.702 41.468 42.059 0.185 0.000 0.899 86 L HN 0.244 nan 8.230 nan 0.000 0.433 87 V N -0.361 119.731 119.914 0.297 0.000 2.220 87 V HA -0.432 3.688 4.120 0.000 0.000 0.250 87 V C 2.532 178.805 176.094 0.299 0.000 1.056 87 V CA 2.324 64.821 62.300 0.329 0.000 1.016 87 V CB -0.856 31.174 31.823 0.344 0.000 0.639 87 V HN 0.557 nan 8.190 nan 0.000 0.446 88 H N -1.039 118.123 119.070 0.153 0.000 2.357 88 H HA -0.296 4.260 4.556 0.000 0.000 0.296 88 H C 2.504 177.937 175.328 0.175 0.000 1.108 88 H CA 2.385 58.529 56.048 0.160 0.000 1.273 88 H CB -0.115 29.744 29.762 0.163 0.000 1.367 88 H HN 0.607 nan 8.280 nan 0.000 0.498 89 c N 0.806 119.495 118.600 0.148 0.000 2.446 89 c HA 0.030 4.601 4.570 0.000 0.000 0.277 89 c C 3.130 177.221 174.090 0.002 0.000 1.275 89 c CA 1.154 57.555 56.329 0.120 0.000 1.727 89 c CB -1.397 41.237 42.510 0.207 0.000 2.010 89 c HN 0.659 nan 8.230 nan 0.000 0.486 90 A N -0.962 121.830 122.820 -0.046 0.000 1.873 90 A HA -0.076 4.245 4.320 0.000 0.000 0.215 90 A C 1.889 179.314 177.584 -0.264 0.000 1.186 90 A CA 1.738 53.598 52.037 -0.294 0.000 0.616 90 A CB -1.083 17.686 19.000 -0.386 0.000 0.823 90 A HN 0.735 nan 8.150 nan 0.000 0.442 91 Y N -1.694 118.531 120.300 -0.126 0.000 2.544 91 Y HA -0.023 4.527 4.550 0.000 0.000 0.286 91 Y C 2.024 177.765 175.900 -0.264 0.000 1.141 91 Y CA 0.660 58.625 58.100 -0.225 0.000 1.299 91 Y CB 0.039 38.108 38.460 -0.651 0.000 1.030 91 Y HN 0.388 nan 8.280 nan 0.000 0.543 92 C N -0.987 118.264 119.300 -0.081 0.000 3.392 92 C HA 0.197 4.657 4.460 0.000 0.000 0.301 92 C C 1.142 176.159 174.990 0.045 0.000 1.354 92 C CA -0.200 58.817 59.018 -0.002 0.000 1.732 92 C CB -0.350 27.285 27.740 -0.175 0.000 2.269 92 C HN 0.420 nan 8.230 nan 0.000 0.673 93 N N 0.841 119.550 118.700 0.014 0.000 2.416 93 N HA 0.174 4.915 4.740 0.000 0.000 0.267 93 N C 0.795 176.293 175.510 -0.020 0.000 1.294 93 N CA 0.534 53.599 53.050 0.025 0.000 0.891 93 N CB 0.785 39.310 38.487 0.063 0.000 1.238 93 N HN 0.509 nan 8.380 nan 0.000 0.508 94 G N 0.925 109.712 108.800 -0.021 0.000 2.371 94 G HA2 -0.262 3.698 3.960 0.000 0.000 0.299 94 G HA3 -0.262 3.698 3.960 0.000 0.000 0.299 94 G C 0.917 175.765 174.900 -0.087 0.000 1.014 94 G CA 0.400 45.484 45.100 -0.027 0.000 1.097 94 G HN 0.468 nan 8.290 nan 0.000 0.512 95 G N -1.463 107.221 108.800 -0.193 0.000 2.939 95 G HA2 0.404 4.365 3.960 0.000 0.000 0.210 95 G HA3 0.404 4.365 3.960 0.000 0.000 0.210 95 G C 0.176 174.806 174.900 -0.449 0.000 1.160 95 G CA 0.113 45.010 45.100 -0.338 0.000 0.770 95 G HN 0.469 nan 8.290 nan 0.000 0.543 96 Y N 0.588 120.809 120.300 -0.132 0.000 2.425 96 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 96 Y C -0.808 175.056 175.900 -0.060 0.000 0.969 96 Y CA -1.970 56.049 58.100 -0.135 0.000 1.052 96 Y CB 1.823 40.130 38.460 -0.255 0.000 1.215 96 Y HN -0.110 nan 8.280 nan 0.000 0.451 97 D N 1.910 122.402 120.400 0.153 0.000 2.193 97 D HA 0.239 4.880 4.640 0.000 0.000 0.249 97 D C -0.471 175.893 176.300 0.108 0.000 1.034 97 D CA -0.548 53.517 54.000 0.109 0.000 0.902 97 D CB 1.208 42.057 40.800 0.080 0.000 1.182 97 D HN 0.508 nan 8.370 nan 0.000 0.436 98 Q N 0.712 120.583 119.800 0.119 0.000 2.392 98 Q HA 0.098 4.438 4.340 0.000 0.000 0.262 98 Q C 1.245 177.331 176.000 0.143 0.000 1.003 98 Q CA -0.504 55.372 55.803 0.122 0.000 0.888 98 Q CB 1.191 29.999 28.738 0.118 0.000 1.260 98 Q HN 0.219 nan 8.270 nan 0.000 0.435 99 V N 2.197 122.178 119.914 0.111 0.000 2.294 99 V HA -0.374 3.747 4.120 0.000 0.000 0.232 99 V C 1.155 177.290 176.094 0.069 0.000 0.982 99 V CA 2.089 64.435 62.300 0.076 0.000 1.014 99 V CB -0.388 31.464 31.823 0.050 0.000 0.667 99 V HN 0.851 nan 8.190 nan 0.000 0.497 100 N N 0.252 118.983 118.700 0.052 0.000 2.416 100 N HA 0.109 4.849 4.740 0.000 0.000 0.215 100 N C -0.656 174.494 175.510 -0.600 0.000 1.208 100 N CA 0.393 53.305 53.050 -0.230 0.000 0.834 100 N CB -0.130 38.169 38.487 -0.312 0.000 1.072 100 N HN 0.502 nan 8.380 nan 0.000 0.472 101 F N 0.216 120.155 119.950 -0.018 0.000 2.872 101 F HA 0.295 4.822 4.527 0.000 0.000 0.365 101 F C -1.746 174.052 175.800 -0.005 0.000 1.296 101 F CA -1.770 56.221 58.000 -0.015 0.000 1.199 101 F CB 1.726 40.711 39.000 -0.025 0.000 1.687 101 F HN -0.131 nan 8.300 nan 0.000 0.604 102 P HA -0.084 nan 4.420 nan 0.000 0.234 102 P C 0.424 177.764 177.300 0.066 0.000 1.167 102 P CA 1.180 64.315 63.100 0.058 0.000 0.763 102 P CB 0.499 32.207 31.700 0.013 0.000 0.835 103 D N -1.634 118.820 120.400 0.091 0.000 2.366 103 D HA 0.036 4.677 4.640 0.000 0.000 0.205 103 D C 0.678 177.029 176.300 0.085 0.000 1.022 103 D CA 0.659 54.705 54.000 0.076 0.000 0.868 103 D CB 0.229 41.070 40.800 0.069 0.000 0.953 103 D HN 0.084 nan 8.370 nan 0.000 0.514 104 Q N 0.661 120.530 119.800 0.115 0.000 2.306 104 Q HA 0.309 4.649 4.340 0.000 0.000 0.265 104 Q C -0.004 176.058 176.000 0.105 0.000 1.022 104 Q CA -0.438 55.423 55.803 0.096 0.000 0.853 104 Q CB 2.195 30.973 28.738 0.068 0.000 1.327 104 Q HN 0.347 nan 8.270 nan 0.000 0.449 105 E N 1.270 121.534 120.200 0.107 0.000 2.284 105 E HA 0.553 4.904 4.350 0.000 0.000 0.255 105 E C -0.618 176.085 176.600 0.170 0.000 1.052 105 E CA -0.753 55.716 56.400 0.115 0.000 0.904 105 E CB 0.980 30.731 29.700 0.085 0.000 1.217 105 E HN 0.435 nan 8.360 nan 0.000 0.438 106 I N 1.343 122.019 120.570 0.177 0.000 2.315 106 I HA 0.126 4.296 4.170 0.000 0.000 0.291 106 I C -0.484 175.753 176.117 0.201 0.000 1.006 106 I CA -0.535 60.917 61.300 0.253 0.000 1.265 106 I CB 1.329 39.460 38.000 0.218 0.000 1.387 106 I HN 0.459 nan 8.210 nan 0.000 0.475 107 Q N 5.809 125.725 119.800 0.193 0.000 2.347 107 Q HA 0.282 4.623 4.340 0.000 0.000 0.265 107 Q C -0.270 175.636 176.000 -0.157 0.000 1.024 107 Q CA -0.372 55.434 55.803 0.005 0.000 0.731 107 Q CB 1.852 30.577 28.738 -0.021 0.000 1.245 107 Q HN 0.551 nan 8.270 nan 0.000 0.472 108 V N 3.098 122.926 119.914 -0.144 0.000 2.970 108 V HA -0.061 4.059 4.120 0.000 0.000 0.260 108 V C 0.104 176.019 176.094 -0.298 0.000 1.100 108 V CA 1.149 63.257 62.300 -0.321 0.000 1.122 108 V CB -0.830 30.465 31.823 -0.880 0.000 0.721 108 V HN 0.702 nan 8.190 nan 0.000 0.483 109 H N 0.023 119.030 119.070 -0.104 0.000 2.496 109 H HA 0.427 4.983 4.556 0.000 0.000 0.342 109 H C 0.699 175.968 175.328 -0.099 0.000 1.170 109 H CA -0.773 55.263 56.048 -0.020 0.000 1.274 109 H CB 0.227 30.005 29.762 0.026 0.000 1.538 109 H HN 0.117 nan 8.280 nan 0.000 0.542 110 N N 0.468 119.155 118.700 -0.022 0.000 2.738 110 N HA -0.191 4.549 4.740 0.000 0.000 0.249 110 N C -0.869 174.568 175.510 -0.122 0.000 1.047 110 N CA 1.074 54.061 53.050 -0.105 0.000 0.707 110 N CB -1.111 37.340 38.487 -0.061 0.000 0.937 110 N HN 0.683 nan 8.380 nan 0.000 0.545 111 S N -1.300 114.354 115.700 -0.076 0.000 2.636 111 S HA 0.485 4.955 4.470 0.000 0.000 0.268 111 S C 0.591 175.335 174.600 0.241 0.000 1.159 111 S CA -0.461 57.723 58.200 -0.026 0.000 0.815 111 S CB 0.440 63.518 63.200 -0.203 0.000 1.130 111 S HN 0.286 nan 8.310 nan 0.000 0.471 112 W N 1.138 122.513 121.300 0.125 0.000 2.611 112 W HA 0.232 4.892 4.660 0.000 0.000 0.251 112 W C 0.639 177.453 176.519 0.493 0.000 1.265 112 W CA 0.192 57.703 57.345 0.276 0.000 1.295 112 W CB -1.525 27.999 29.460 0.106 0.000 1.129 112 W HN 0.405 nan 8.180 nan 0.000 0.630 113 L N 0.341 122.011 121.223 0.744 0.000 2.478 113 L HA -0.003 4.337 4.340 0.000 0.000 0.223 113 L C 2.160 179.257 176.870 0.379 0.000 1.140 113 L CA 0.192 55.365 54.840 0.555 0.000 0.842 113 L CB -2.230 40.163 42.059 0.557 0.000 0.953 113 L HN -0.026 nan 8.230 nan 0.000 0.452 114 F N 1.154 121.178 119.950 0.123 0.000 2.034 114 F HA -0.352 4.175 4.527 0.000 0.000 0.298 114 F C 2.391 178.254 175.800 0.106 0.000 1.193 114 F CA 1.842 59.819 58.000 -0.038 0.000 1.208 114 F CB -0.780 38.007 39.000 -0.355 0.000 0.945 114 F HN 0.022 nan 8.300 nan 0.000 0.521 115 F N 0.392 120.243 119.950 -0.166 0.000 2.087 115 F HA -0.205 4.322 4.527 0.000 0.000 0.299 115 F C -0.349 175.401 175.800 -0.084 0.000 1.100 115 F CA 2.366 60.149 58.000 -0.362 0.000 1.226 115 F CB -2.509 36.052 39.000 -0.732 0.000 0.983 115 F HN 0.125 nan 8.300 nan 0.000 0.479 116 P HA -0.163 nan 4.420 nan 0.000 0.217 116 P C 1.724 179.237 177.300 0.354 0.000 1.151 116 P CA 1.164 64.506 63.100 0.403 0.000 0.828 116 P CB -0.218 31.718 31.700 0.394 0.000 0.788 117 F N 0.405 120.334 119.950 -0.035 0.000 2.069 117 F HA -0.257 4.270 4.527 0.000 0.000 0.298 117 F C 2.047 177.636 175.800 -0.351 0.000 1.113 117 F CA 1.939 59.577 58.000 -0.605 0.000 1.214 117 F CB -1.000 37.375 39.000 -1.042 0.000 0.978 117 F HN 0.006 nan 8.300 nan 0.000 0.474 118 H N -0.673 118.207 119.070 -0.317 0.000 2.423 118 H HA -0.054 4.502 4.556 0.000 0.000 0.297 118 H C 2.331 177.561 175.328 -0.163 0.000 1.075 118 H CA 1.667 57.525 56.048 -0.316 0.000 1.342 118 H CB -0.381 29.136 29.762 -0.407 0.000 1.395 118 H HN 0.248 nan 8.280 nan 0.000 0.530 119 R N 0.098 120.638 120.500 0.067 0.000 2.073 119 R HA -0.179 4.161 4.340 0.000 0.000 0.234 119 R C 1.570 177.796 176.300 -0.123 0.000 1.134 119 R CA 1.747 57.886 56.100 0.066 0.000 0.952 119 R CB -0.407 30.002 30.300 0.182 0.000 0.850 119 R HN 0.397 nan 8.270 nan 0.000 0.433 120 W N -0.493 120.690 121.300 -0.195 0.000 2.358 120 W HA -0.228 4.433 4.660 0.000 0.000 0.303 120 W C 2.205 178.331 176.519 -0.655 0.000 1.208 120 W CA 0.670 57.755 57.345 -0.433 0.000 1.274 120 W CB -0.466 28.820 29.460 -0.291 0.000 1.138 120 W HN 0.186 nan 8.180 nan 0.000 0.515 121 Y N 0.914 120.775 120.300 -0.732 0.000 2.097 121 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 121 Y C 2.104 177.927 175.900 -0.129 0.000 1.152 121 Y CA 1.647 59.372 58.100 -0.625 0.000 1.136 121 Y CB -1.014 37.072 38.460 -0.622 0.000 0.975 121 Y HN -0.131 nan 8.280 nan 0.000 0.498 122 L N -1.409 119.809 121.223 -0.008 0.000 2.093 122 L HA -0.252 4.089 4.340 0.000 0.000 0.208 122 L C 2.418 179.271 176.870 -0.028 0.000 1.085 122 L CA 1.730 56.566 54.840 -0.005 0.000 0.755 122 L CB -1.314 40.731 42.059 -0.024 0.000 0.904 122 L HN 0.259 nan 8.230 nan 0.000 0.435 123 Y N 1.001 121.137 120.300 -0.273 0.000 2.102 123 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 123 Y C 2.291 178.011 175.900 -0.301 0.000 1.178 123 Y CA 1.958 59.810 58.100 -0.413 0.000 1.146 123 Y CB -0.393 37.699 38.460 -0.613 0.000 0.968 123 Y HN -0.033 nan 8.280 nan 0.000 0.504 124 F N -2.076 117.949 119.950 0.125 0.000 2.293 124 F HA -0.060 4.467 4.527 0.000 0.000 0.297 124 F C 2.156 177.979 175.800 0.038 0.000 1.089 124 F CA 0.932 58.970 58.000 0.063 0.000 1.377 124 F CB -1.274 37.801 39.000 0.126 0.000 1.051 124 F HN 0.094 nan 8.300 nan 0.000 0.511 125 Y N 1.335 121.693 120.300 0.097 0.000 2.114 125 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 125 Y C 2.624 178.517 175.900 -0.011 0.000 1.143 125 Y CA 2.212 60.304 58.100 -0.012 0.000 1.135 125 Y CB -0.538 37.834 38.460 -0.146 0.000 0.980 125 Y HN 0.199 nan 8.280 nan 0.000 0.499 126 E N -0.177 120.075 120.200 0.087 0.000 2.204 126 E HA -0.224 4.126 4.350 0.000 0.000 0.195 126 E C 2.183 178.792 176.600 0.014 0.000 0.990 126 E CA 0.986 57.423 56.400 0.061 0.000 0.821 126 E CB -0.093 29.534 29.700 -0.122 0.000 0.750 126 E HN 0.463 nan 8.360 nan 0.000 0.477 127 R N 0.011 120.462 120.500 -0.081 0.000 2.075 127 R HA -0.004 4.336 4.340 0.000 0.000 0.226 127 R C 2.500 178.789 176.300 -0.018 0.000 1.114 127 R CA 1.314 57.372 56.100 -0.069 0.000 0.972 127 R CB -0.192 30.049 30.300 -0.099 0.000 0.869 127 R HN 0.275 nan 8.270 nan 0.000 0.437 128 I N 1.034 121.583 120.570 -0.034 0.000 2.179 128 I HA -0.305 3.865 4.170 0.000 0.000 0.242 128 I C 2.245 178.279 176.117 -0.139 0.000 1.088 128 I CA 1.332 62.587 61.300 -0.074 0.000 1.357 128 I CB -0.314 37.616 38.000 -0.117 0.000 1.051 128 I HN 0.115 nan 8.210 nan 0.000 0.409 129 L N 0.484 121.583 121.223 -0.206 0.000 1.970 129 L HA -0.178 4.162 4.340 0.000 0.000 0.212 129 L C 2.677 179.392 176.870 -0.258 0.000 1.071 129 L CA 1.844 56.524 54.840 -0.267 0.000 0.751 129 L CB -1.405 40.517 42.059 -0.229 0.000 0.889 129 L HN 0.338 nan 8.230 nan 0.000 0.432 130 G N -0.639 108.133 108.800 -0.047 0.000 2.516 130 G HA2 -0.288 3.673 3.960 0.000 0.000 0.221 130 G HA3 -0.288 3.673 3.960 0.000 0.000 0.221 130 G C 1.695 176.580 174.900 -0.024 0.000 1.107 130 G CA 0.863 45.987 45.100 0.040 0.000 0.747 130 G HN 0.320 nan 8.290 nan 0.000 0.567 131 K N -0.360 120.012 120.400 -0.046 0.000 2.211 131 K HA 0.261 4.581 4.320 0.000 0.000 0.201 131 K C 2.297 178.865 176.600 -0.054 0.000 1.052 131 K CA -0.076 56.193 56.287 -0.031 0.000 0.973 131 K CB -0.102 32.391 32.500 -0.013 0.000 0.766 131 K HN 0.285 nan 8.250 nan 0.000 0.466 132 L N 1.505 122.672 121.223 -0.094 0.000 2.201 132 L HA -0.081 4.259 4.340 0.000 0.000 0.212 132 L C 1.897 178.709 176.870 -0.097 0.000 1.105 132 L CA 0.901 55.684 54.840 -0.096 0.000 0.775 132 L CB -0.186 41.798 42.059 -0.125 0.000 0.913 132 L HN 0.315 nan 8.230 nan 0.000 0.440 133 I N -4.064 116.435 120.570 -0.119 0.000 3.974 133 I HA 0.390 4.560 4.170 0.000 0.000 0.334 133 I C 1.111 177.194 176.117 -0.056 0.000 1.437 133 I CA 0.109 61.349 61.300 -0.099 0.000 1.113 133 I CB -0.162 37.750 38.000 -0.146 0.000 1.063 133 I HN 0.136 nan 8.210 nan 0.000 0.400 134 G N 2.659 111.434 108.800 -0.042 0.000 2.341 134 G HA2 -0.335 3.625 3.960 0.000 0.000 0.292 134 G HA3 -0.335 3.625 3.960 0.000 0.000 0.292 134 G C -0.340 174.559 174.900 -0.001 0.000 1.021 134 G CA 0.961 46.051 45.100 -0.016 0.000 0.905 134 G HN 0.705 nan 8.290 nan 0.000 0.508 135 D N -0.696 119.708 120.400 0.007 0.000 2.460 135 D HA 0.522 5.162 4.640 0.000 0.000 0.232 135 D C -0.607 175.734 176.300 0.069 0.000 1.079 135 D CA -2.395 51.631 54.000 0.042 0.000 0.864 135 D CB 1.360 42.201 40.800 0.068 0.000 1.048 135 D HN 0.082 nan 8.370 nan 0.000 0.523 136 P HA -0.157 nan 4.420 nan 0.000 0.214 136 P C 1.424 178.746 177.300 0.036 0.000 1.163 136 P CA 1.236 64.357 63.100 0.035 0.000 0.883 136 P CB 0.109 31.821 31.700 0.020 0.000 0.788 137 S N -1.091 114.627 115.700 0.030 0.000 2.462 137 S HA -0.201 4.269 4.470 0.000 0.000 0.243 137 S C 0.691 175.288 174.600 -0.005 0.000 1.003 137 S CA 0.150 58.354 58.200 0.006 0.000 0.970 137 S CB -1.613 61.592 63.200 0.009 0.000 0.762 137 S HN 0.019 nan 8.310 nan 0.000 0.510 138 F N 2.522 122.434 119.950 -0.064 0.000 2.608 138 F HA 0.464 4.991 4.527 0.000 0.000 0.380 138 F C 0.656 176.388 175.800 -0.113 0.000 1.083 138 F CA 0.237 58.188 58.000 -0.081 0.000 1.266 138 F CB 0.053 39.013 39.000 -0.067 0.000 1.076 138 F HN 0.155 nan 8.300 nan 0.000 0.574 139 G N 6.834 114.899 108.800 -1.225 0.000 2.643 139 G HA2 0.466 4.426 3.960 0.000 0.000 0.305 139 G HA3 0.466 4.426 3.960 0.000 0.000 0.305 139 G C -1.815 172.282 174.900 -1.338 0.000 1.387 139 G CA -1.018 43.487 45.100 -0.991 0.000 0.982 139 G HN 0.819 nan 8.290 nan 0.000 0.501 140 L N 4.236 124.915 121.223 -0.906 0.000 2.638 140 L HA 0.294 4.634 4.340 0.000 0.000 0.273 140 L C -1.916 174.725 176.870 -0.382 0.000 1.147 140 L CA -1.184 53.322 54.840 -0.557 0.000 0.941 140 L CB 0.189 42.163 42.059 -0.142 0.000 1.251 140 L HN 0.198 nan 8.230 nan 0.000 0.479 141 P HA -0.019 nan 4.420 nan 0.000 0.265 141 P C -1.285 176.059 177.300 0.073 0.000 1.187 141 P CA 0.378 63.338 63.100 -0.233 0.000 0.766 141 P CB 0.103 31.655 31.700 -0.246 0.000 0.820 142 F N 1.390 121.408 119.950 0.113 0.000 2.427 142 F HA 0.488 5.015 4.527 0.000 0.000 0.346 142 F C -0.501 175.435 175.800 0.227 0.000 1.120 142 F CA -1.649 56.458 58.000 0.178 0.000 1.033 142 F CB 0.637 39.756 39.000 0.199 0.000 1.126 142 F HN 0.292 nan 8.300 nan 0.000 0.462 143 W N 6.807 128.207 121.300 0.167 0.000 2.724 143 W HA 0.157 4.817 4.660 0.000 0.000 0.347 143 W C -0.076 176.370 176.519 -0.121 0.000 1.338 143 W CA -0.866 56.530 57.345 0.085 0.000 1.450 143 W CB -0.183 29.430 29.460 0.256 0.000 1.534 143 W HN 0.865 nan 8.180 nan 0.000 0.508 144 N N 6.803 125.685 118.700 0.302 0.000 3.167 144 N HA -0.085 4.655 4.740 0.000 0.000 0.318 144 N C 1.246 176.789 175.510 0.055 0.000 1.268 144 N CA -0.295 52.841 53.050 0.143 0.000 1.197 144 N CB -0.267 38.337 38.487 0.194 0.000 1.464 144 N HN 0.632 nan 8.380 nan 0.000 0.555 145 W N 0.996 122.355 121.300 0.098 0.000 3.310 145 W HA 0.065 4.725 4.660 0.000 0.000 0.259 145 W C -0.126 176.347 176.519 -0.077 0.000 1.324 145 W CA -0.245 57.054 57.345 -0.076 0.000 1.636 145 W CB -0.180 28.962 29.460 -0.529 0.000 1.104 145 W HN 0.338 nan 8.180 nan 0.000 0.722 146 D N -0.166 120.335 120.400 0.168 0.000 2.433 146 D HA -0.017 4.623 4.640 0.000 0.000 0.211 146 D C -0.279 176.191 176.300 0.283 0.000 1.114 146 D CA -0.259 53.872 54.000 0.217 0.000 0.837 146 D CB -0.368 40.481 40.800 0.082 0.000 0.984 146 D HN -0.040 nan 8.370 nan 0.000 0.505 147 N N 1.219 120.029 118.700 0.183 0.000 2.372 147 N HA 0.239 4.980 4.740 0.000 0.000 0.285 147 N C -2.120 173.430 175.510 0.067 0.000 1.008 147 N CA -2.140 50.996 53.050 0.144 0.000 0.880 147 N CB 2.637 41.190 38.487 0.109 0.000 1.239 147 N HN -0.346 nan 8.380 nan 0.000 0.484 148 P HA -0.075 nan 4.420 nan 0.000 0.217 148 P C 1.098 178.409 177.300 0.020 0.000 1.151 148 P CA 1.351 64.489 63.100 0.063 0.000 0.849 148 P CB 0.130 31.876 31.700 0.076 0.000 0.787 149 G N -0.771 108.023 108.800 -0.010 0.000 2.448 149 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 149 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 149 G C 1.490 176.170 174.900 -0.367 0.000 1.127 149 G CA 0.887 45.978 45.100 -0.014 0.000 0.766 149 G HN 0.436 nan 8.290 nan 0.000 0.552 150 G N -0.192 108.289 108.800 -0.532 0.000 3.126 150 G HA2 0.269 4.229 3.960 0.000 0.000 0.224 150 G HA3 0.269 4.229 3.960 0.000 0.000 0.224 150 G C 1.001 176.005 174.900 0.174 0.000 1.142 150 G CA -0.445 44.467 45.100 -0.313 0.000 0.759 150 G HN 0.377 nan 8.290 nan 0.000 0.550 151 M N 1.830 121.506 119.600 0.126 0.000 3.435 151 M HA 0.302 4.782 4.480 0.000 0.000 0.205 151 M C -0.830 175.560 176.300 0.150 0.000 1.324 151 M CA 0.336 55.738 55.300 0.169 0.000 1.455 151 M CB 0.152 32.797 32.600 0.074 0.000 1.240 151 M HN -0.158 nan 8.290 nan 0.000 0.477 152 V N 0.345 120.403 119.914 0.241 0.000 3.178 152 V HA 0.349 4.469 4.120 0.000 0.000 0.302 152 V C -0.873 175.251 176.094 0.051 0.000 1.262 152 V CA -1.229 61.178 62.300 0.179 0.000 1.030 152 V CB 2.828 34.713 31.823 0.103 0.000 1.074 152 V HN 0.264 nan 8.190 nan 0.000 0.438 153 L N 5.069 126.315 121.223 0.040 0.000 2.367 153 L HA 0.473 4.813 4.340 0.000 0.000 0.275 153 L C -2.320 174.261 176.870 -0.481 0.000 1.129 153 L CA -0.935 53.635 54.840 -0.451 0.000 0.839 153 L CB 0.766 42.737 42.059 -0.146 0.000 1.133 153 L HN 0.413 nan 8.230 nan 0.000 0.453 154 P HA -0.043 nan 4.420 nan 0.000 0.254 154 P C 0.049 177.011 177.300 -0.563 0.000 1.186 154 P CA 0.267 62.976 63.100 -0.651 0.000 0.868 154 P CB 0.204 31.365 31.700 -0.898 0.000 0.856 155 D N 4.387 124.616 120.400 -0.284 0.000 2.200 155 D HA -0.280 4.360 4.640 0.000 0.000 0.192 155 D C 1.419 177.668 176.300 -0.084 0.000 1.008 155 D CA 1.773 55.699 54.000 -0.124 0.000 0.872 155 D CB -0.907 39.891 40.800 -0.004 0.000 0.923 155 D HN 0.448 nan 8.370 nan 0.000 0.447 156 F N 0.287 120.256 119.950 0.032 0.000 2.449 156 F HA 0.073 4.600 4.527 0.000 0.000 0.299 156 F C 2.136 177.966 175.800 0.050 0.000 1.092 156 F CA 0.290 58.316 58.000 0.044 0.000 1.446 156 F CB -0.796 38.242 39.000 0.064 0.000 1.084 156 F HN -0.059 nan 8.300 nan 0.000 0.567 157 L N 0.085 121.193 121.223 -0.192 0.000 2.270 157 L HA -0.019 4.321 4.340 0.000 0.000 0.210 157 L C 0.817 177.737 176.870 0.082 0.000 1.104 157 L CA 0.643 55.451 54.840 -0.053 0.000 0.804 157 L CB -0.548 41.395 42.059 -0.193 0.000 0.937 157 L HN 0.144 nan 8.230 nan 0.000 0.450 158 N N 1.119 119.850 118.700 0.052 0.000 3.034 158 N HA 0.073 4.813 4.740 0.000 0.000 0.265 158 N C -1.256 174.329 175.510 0.125 0.000 1.166 158 N CA 0.064 53.201 53.050 0.145 0.000 1.081 158 N CB -0.077 38.441 38.487 0.051 0.000 1.378 158 N HN 0.052 nan 8.380 nan 0.000 0.520 159 D N 0.041 120.532 120.400 0.152 0.000 2.452 159 D HA 0.125 4.765 4.640 0.000 0.000 0.226 159 D C 0.346 176.493 176.300 -0.254 0.000 1.366 159 D CA -0.460 53.519 54.000 -0.035 0.000 0.986 159 D CB 0.730 41.558 40.800 0.047 0.000 1.420 159 D HN 0.187 nan 8.370 nan 0.000 0.583 160 S N 1.335 116.684 115.700 -0.585 0.000 2.442 160 S HA -0.178 4.292 4.470 0.000 0.000 0.236 160 S C 1.811 176.196 174.600 -0.358 0.000 1.007 160 S CA 1.498 59.182 58.200 -0.860 0.000 0.965 160 S CB -0.582 62.208 63.200 -0.684 0.000 0.773 160 S HN 0.663 nan 8.310 nan 0.000 0.504 161 T N -1.431 113.008 114.554 -0.192 0.000 3.067 161 T HA 0.183 4.533 4.350 0.000 0.000 0.257 161 T C 0.876 175.546 174.700 -0.050 0.000 1.105 161 T CA 0.261 62.302 62.100 -0.097 0.000 1.104 161 T CB -0.187 68.640 68.868 -0.068 0.000 0.925 161 T HN 0.222 nan 8.240 nan 0.000 0.498 162 S N 1.400 117.086 115.700 -0.024 0.000 2.617 162 S HA 0.379 4.850 4.470 0.000 0.000 0.269 162 S C 1.352 175.968 174.600 0.026 0.000 1.292 162 S CA -0.233 57.975 58.200 0.013 0.000 1.010 162 S CB 0.940 64.178 63.200 0.064 0.000 0.944 162 S HN 0.596 nan 8.310 nan 0.000 0.536 163 S N 2.993 118.677 115.700 -0.027 0.000 2.603 163 S HA 0.158 4.628 4.470 0.000 0.000 0.220 163 S C 1.088 175.633 174.600 -0.091 0.000 0.967 163 S CA 0.054 58.209 58.200 -0.075 0.000 0.920 163 S CB -0.360 62.765 63.200 -0.124 0.000 0.773 163 S HN 0.657 nan 8.310 nan 0.000 0.529 164 L N -0.251 120.962 121.223 -0.017 0.000 2.585 164 L HA 0.371 4.711 4.340 0.000 0.000 0.226 164 L C 0.608 177.538 176.870 0.099 0.000 1.113 164 L CA -0.251 54.595 54.840 0.010 0.000 0.876 164 L CB -0.242 41.839 42.059 0.037 0.000 1.072 164 L HN 0.335 nan 8.230 nan 0.000 0.468 165 Y N 1.613 121.904 120.300 -0.016 0.000 2.346 165 Y HA 0.231 4.781 4.550 0.000 0.000 0.330 165 Y C -0.253 175.657 175.900 0.017 0.000 1.178 165 Y CA -0.233 57.867 58.100 0.001 0.000 1.331 165 Y CB 0.598 39.054 38.460 -0.007 0.000 1.253 165 Y HN -0.084 nan 8.280 nan 0.000 0.529 166 D N 2.556 122.518 120.400 -0.730 0.000 2.970 166 D HA 0.150 4.790 4.640 0.000 0.000 0.230 166 D C -0.223 175.584 176.300 -0.820 0.000 1.276 166 D CA -0.161 53.525 54.000 -0.523 0.000 0.910 166 D CB 1.889 42.595 40.800 -0.157 0.000 1.590 166 D HN 0.654 nan 8.370 nan 0.000 0.551 167 S N 2.220 117.543 115.700 -0.627 0.000 2.527 167 S HA 0.026 4.496 4.470 0.000 0.000 0.222 167 S C 0.749 175.245 174.600 -0.173 0.000 0.985 167 S CA -0.162 57.809 58.200 -0.383 0.000 0.921 167 S CB 0.013 63.151 63.200 -0.103 0.000 0.772 167 S HN 0.415 nan 8.310 nan 0.000 0.529 168 N N 2.766 121.387 118.700 -0.133 0.000 3.124 168 N HA 0.288 5.029 4.740 0.000 0.000 0.284 168 N C -0.391 175.084 175.510 -0.057 0.000 1.209 168 N CA 0.157 53.171 53.050 -0.060 0.000 1.149 168 N CB 0.310 38.788 38.487 -0.016 0.000 1.434 168 N HN 0.452 nan 8.380 nan 0.000 0.529 169 R N 0.268 120.719 120.500 -0.082 0.000 2.799 169 R HA 0.281 4.621 4.340 0.000 0.000 0.270 169 R C -0.541 175.690 176.300 -0.116 0.000 1.010 169 R CA -0.916 55.134 56.100 -0.084 0.000 0.916 169 R CB 1.275 31.512 30.300 -0.105 0.000 1.228 169 R HN 0.136 nan 8.270 nan 0.000 0.469 170 N N 2.007 120.610 118.700 -0.162 0.000 2.405 170 N HA -0.031 4.710 4.740 0.000 0.000 0.260 170 N C 0.378 175.698 175.510 -0.317 0.000 1.152 170 N CA 0.268 53.165 53.050 -0.256 0.000 0.948 170 N CB 1.059 39.345 38.487 -0.335 0.000 1.111 170 N HN 0.448 nan 8.380 nan 0.000 0.485 171 Q N 1.800 121.460 119.800 -0.234 0.000 2.439 171 Q HA -0.021 4.319 4.340 0.000 0.000 0.211 171 Q C 0.630 176.493 176.000 -0.229 0.000 0.978 171 Q CA 0.781 56.474 55.803 -0.185 0.000 0.897 171 Q CB 0.042 28.713 28.738 -0.110 0.000 0.956 171 Q HN 0.543 nan 8.270 nan 0.000 0.483 172 S N -0.559 114.912 115.700 -0.382 0.000 2.575 172 S HA 0.051 4.521 4.470 0.000 0.000 0.215 172 S C 0.148 174.515 174.600 -0.388 0.000 0.966 172 S CA -0.097 57.884 58.200 -0.364 0.000 0.911 172 S CB 0.032 62.990 63.200 -0.402 0.000 0.780 172 S HN 0.494 nan 8.310 nan 0.000 0.514 173 H N 0.816 119.637 119.070 -0.414 0.000 2.355 173 H HA 0.447 5.003 4.556 0.000 0.000 0.232 173 H C -0.685 174.349 175.328 -0.490 0.000 1.422 173 H CA -0.407 55.243 56.048 -0.665 0.000 1.261 173 H CB 0.250 28.963 29.762 -1.748 0.000 1.595 173 H HN 0.113 nan 8.280 nan 0.000 0.529 174 L N 0.621 121.780 121.223 -0.106 0.000 2.322 174 L HA 0.321 4.661 4.340 0.000 0.000 0.269 174 L C -1.480 175.410 176.870 0.032 0.000 1.012 174 L CA -2.259 52.549 54.840 -0.054 0.000 0.815 174 L CB 1.923 43.949 42.059 -0.054 0.000 1.295 174 L HN 0.191 nan 8.230 nan 0.000 0.438 175 P HA -0.308 nan 4.420 nan 0.000 0.261 175 P C -1.670 175.681 177.300 0.084 0.000 0.777 175 P CA 2.162 65.289 63.100 0.044 0.000 1.055 175 P CB -1.294 30.416 31.700 0.017 0.000 0.836 176 P HA -0.087 nan 4.420 nan 0.000 0.224 176 P C 0.520 177.888 177.300 0.113 0.000 1.142 176 P CA 1.218 64.366 63.100 0.081 0.000 0.778 176 P CB -0.277 31.459 31.700 0.061 0.000 0.764 177 V N 1.544 121.550 119.914 0.153 0.000 2.465 177 V HA 0.267 4.387 4.120 0.000 0.000 0.279 177 V C 0.145 176.418 176.094 0.298 0.000 1.045 177 V CA -0.926 61.503 62.300 0.215 0.000 0.938 177 V CB 1.462 33.420 31.823 0.225 0.000 0.986 177 V HN -0.053 nan 8.190 nan 0.000 0.467 178 V N 7.330 127.375 119.914 0.218 0.000 2.649 178 V HA 0.488 4.608 4.120 0.000 0.000 0.292 178 V C 0.278 176.409 176.094 0.062 0.000 1.055 178 V CA 0.039 62.424 62.300 0.141 0.000 1.023 178 V CB 1.591 33.460 31.823 0.077 0.000 0.992 178 V HN 0.998 nan 8.190 nan 0.000 0.480 179 V N 5.215 124.978 119.914 -0.252 0.000 2.655 179 V HA 0.227 4.347 4.120 0.000 0.000 0.300 179 V C 0.196 175.928 176.094 -0.604 0.000 1.044 179 V CA 0.143 61.852 62.300 -0.986 0.000 1.095 179 V CB 1.242 32.393 31.823 -1.120 0.000 0.952 179 V HN 1.156 nan 8.190 nan 0.000 0.485 180 D N 5.334 125.313 120.400 -0.702 0.000 2.373 180 D HA 0.202 4.842 4.640 0.000 0.000 0.227 180 D C 0.912 176.972 176.300 -0.401 0.000 1.091 180 D CA -0.207 53.606 54.000 -0.312 0.000 0.840 180 D CB 1.343 42.111 40.800 -0.054 0.000 1.060 180 D HN 0.558 nan 8.370 nan 0.000 0.502 181 L N 2.703 123.728 121.223 -0.330 0.000 2.549 181 L HA 0.053 4.393 4.340 0.000 0.000 0.229 181 L C 1.606 178.320 176.870 -0.260 0.000 1.158 181 L CA 0.782 55.399 54.840 -0.372 0.000 0.842 181 L CB 0.065 41.946 42.059 -0.295 0.000 0.952 181 L HN 0.458 nan 8.230 nan 0.000 0.452 182 G N -1.986 106.723 108.800 -0.152 0.000 4.250 182 G HA2 0.015 3.976 3.960 0.000 0.000 0.295 182 G HA3 0.015 3.976 3.960 0.000 0.000 0.295 182 G C -0.226 174.661 174.900 -0.022 0.000 1.081 182 G CA -0.402 44.643 45.100 -0.091 0.000 0.854 182 G HN 0.061 nan 8.290 nan 0.000 0.524 183 Y N 3.100 123.316 120.300 -0.141 0.000 2.805 183 Y HA -0.025 4.526 4.550 0.000 0.000 0.331 183 Y C 1.045 176.932 175.900 -0.023 0.000 1.241 183 Y CA -0.031 58.042 58.100 -0.045 0.000 1.546 183 Y CB 0.693 39.159 38.460 0.010 0.000 1.248 183 Y HN 0.372 nan 8.280 nan 0.000 0.559 184 N N 3.859 122.279 118.700 -0.466 0.000 2.275 184 N HA 0.200 4.940 4.740 0.000 0.000 0.236 184 N C 1.002 176.193 175.510 -0.532 0.000 1.154 184 N CA 0.448 53.264 53.050 -0.389 0.000 0.866 184 N CB 0.548 38.908 38.487 -0.212 0.000 1.093 184 N HN 0.975 nan 8.380 nan 0.000 0.515 185 G N -0.812 107.342 108.800 -1.077 0.000 2.195 185 G HA2 -0.092 3.868 3.960 0.000 0.000 0.246 185 G HA3 -0.092 3.868 3.960 0.000 0.000 0.246 185 G C -0.021 174.660 174.900 -0.366 0.000 0.984 185 G CA 0.034 44.773 45.100 -0.603 0.000 0.633 185 G HN 0.890 nan 8.290 nan 0.000 0.525 186 A N -0.032 122.550 122.820 -0.397 0.000 2.486 186 A HA 0.653 4.974 4.320 0.000 0.000 0.300 186 A C -0.769 176.889 177.584 0.124 0.000 1.048 186 A CA -0.381 51.631 52.037 -0.042 0.000 0.696 186 A CB 1.265 20.238 19.000 -0.045 0.000 1.278 186 A HN 0.139 nan 8.150 nan 0.000 0.405 187 D N 2.175 122.739 120.400 0.273 0.000 2.345 187 D HA 0.392 5.032 4.640 0.000 0.000 0.247 187 D C 0.659 177.064 176.300 0.175 0.000 1.108 187 D CA 0.631 54.821 54.000 0.316 0.000 0.894 187 D CB 1.480 42.455 40.800 0.292 0.000 1.203 187 D HN 0.682 nan 8.370 nan 0.000 0.430 188 T N -1.655 113.001 114.554 0.170 0.000 2.912 188 T HA 0.167 4.517 4.350 0.000 0.000 0.280 188 T C 0.624 175.383 174.700 0.098 0.000 0.989 188 T CA -0.693 61.470 62.100 0.106 0.000 0.995 188 T CB 1.706 70.627 68.868 0.089 0.000 1.077 188 T HN 0.080 nan 8.240 nan 0.000 0.531 189 D N -0.225 120.217 120.400 0.071 0.000 2.354 189 D HA 0.066 4.706 4.640 0.000 0.000 0.209 189 D C 1.115 177.450 176.300 0.058 0.000 1.015 189 D CA 0.006 54.043 54.000 0.062 0.000 0.867 189 D CB -0.150 40.678 40.800 0.046 0.000 0.933 189 D HN 0.641 nan 8.370 nan 0.000 0.520 190 V N 0.699 120.647 119.914 0.057 0.000 2.928 190 V HA 0.141 4.261 4.120 0.000 0.000 0.307 190 V C 0.762 176.889 176.094 0.054 0.000 1.105 190 V CA 0.055 62.385 62.300 0.050 0.000 1.223 190 V CB 0.189 32.039 31.823 0.045 0.000 0.930 190 V HN 0.277 nan 8.190 nan 0.000 0.499 191 T N 1.442 116.024 114.554 0.046 0.000 2.856 191 T HA 0.153 4.503 4.350 0.000 0.000 0.306 191 T C 0.689 175.420 174.700 0.051 0.000 1.062 191 T CA 0.399 62.528 62.100 0.047 0.000 1.083 191 T CB 0.722 69.614 68.868 0.040 0.000 0.984 191 T HN 0.793 nan 8.240 nan 0.000 0.542 192 D N 0.406 120.839 120.400 0.055 0.000 2.104 192 D HA -0.136 4.504 4.640 0.000 0.000 0.194 192 D C 2.042 178.371 176.300 0.049 0.000 0.994 192 D CA 1.579 55.614 54.000 0.057 0.000 0.830 192 D CB -0.428 40.408 40.800 0.061 0.000 0.959 192 D HN 0.774 nan 8.370 nan 0.000 0.452 193 Q N 0.498 120.325 119.800 0.045 0.000 2.045 193 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 193 Q C 2.061 178.084 176.000 0.038 0.000 0.991 193 Q CA 2.038 57.866 55.803 0.041 0.000 0.851 193 Q CB -0.331 28.429 28.738 0.036 0.000 0.911 193 Q HN 0.066 nan 8.270 nan 0.000 0.418 194 Q N 0.344 120.166 119.800 0.036 0.000 2.014 194 Q HA -0.230 4.110 4.340 0.000 0.000 0.207 194 Q C 2.088 178.108 176.000 0.033 0.000 0.993 194 Q CA 2.478 58.301 55.803 0.034 0.000 0.850 194 Q CB -0.454 28.305 28.738 0.034 0.000 0.916 194 Q HN 0.438 nan 8.270 nan 0.000 0.417 195 R N -0.365 120.156 120.500 0.034 0.000 2.097 195 R HA -0.149 4.191 4.340 0.000 0.000 0.236 195 R C 2.422 178.735 176.300 0.020 0.000 1.135 195 R CA 1.964 58.079 56.100 0.025 0.000 0.934 195 R CB -0.626 29.691 30.300 0.029 0.000 0.846 195 R HN 0.446 nan 8.270 nan 0.000 0.431 196 I N 0.380 120.968 120.570 0.030 0.000 2.181 196 I HA -0.374 3.797 4.170 0.000 0.000 0.247 196 I C 2.127 178.272 176.117 0.047 0.000 1.081 196 I CA 2.006 63.330 61.300 0.039 0.000 1.340 196 I CB -0.447 37.583 38.000 0.049 0.000 1.036 196 I HN 0.391 nan 8.210 nan 0.000 0.417 197 T N -0.222 114.358 114.554 0.044 0.000 2.812 197 T HA -0.143 4.207 4.350 0.000 0.000 0.264 197 T C 1.485 176.213 174.700 0.046 0.000 1.042 197 T CA 1.395 63.524 62.100 0.047 0.000 1.140 197 T CB -0.242 68.649 68.868 0.039 0.000 0.870 197 T HN 0.313 nan 8.240 nan 0.000 0.445 198 D N 1.404 121.823 120.400 0.033 0.000 2.117 198 D HA -0.067 4.573 4.640 0.000 0.000 0.197 198 D C 2.104 178.416 176.300 0.019 0.000 0.987 198 D CA 0.843 54.858 54.000 0.025 0.000 0.829 198 D CB -0.428 40.381 40.800 0.015 0.000 0.961 198 D HN 0.238 nan 8.370 nan 0.000 0.460 199 N N 0.454 119.159 118.700 0.009 0.000 2.188 199 N HA -0.064 4.676 4.740 0.000 0.000 0.184 199 N C 2.087 177.615 175.510 0.030 0.000 1.018 199 N CA 0.346 53.390 53.050 -0.010 0.000 0.858 199 N CB -0.345 38.124 38.487 -0.030 0.000 0.989 199 N HN 0.263 nan 8.380 nan 0.000 0.426 200 L N 0.534 121.807 121.223 0.083 0.000 2.056 200 L HA -0.079 4.262 4.340 0.000 0.000 0.207 200 L C 2.397 179.373 176.870 0.175 0.000 1.078 200 L CA 1.099 56.038 54.840 0.165 0.000 0.749 200 L CB -0.560 41.609 42.059 0.184 0.000 0.901 200 L HN 0.113 nan 8.230 nan 0.000 0.433 201 A N -0.002 122.892 122.820 0.124 0.000 1.933 201 A HA -0.218 4.102 4.320 0.000 0.000 0.218 201 A C 2.210 179.871 177.584 0.129 0.000 1.175 201 A CA 1.450 53.568 52.037 0.135 0.000 0.628 201 A CB -0.656 18.395 19.000 0.085 0.000 0.814 201 A HN 0.321 nan 8.150 nan 0.000 0.444 202 L N -0.800 120.456 121.223 0.055 0.000 2.017 202 L HA -0.133 4.207 4.340 0.000 0.000 0.208 202 L C 2.258 179.106 176.870 -0.035 0.000 1.073 202 L CA 2.067 56.907 54.840 0.001 0.000 0.745 202 L CB -1.033 41.000 42.059 -0.044 0.000 0.894 202 L HN 0.305 nan 8.230 nan 0.000 0.432 203 M N -1.515 118.037 119.600 -0.079 0.000 2.108 203 M HA -0.259 4.221 4.480 0.000 0.000 0.261 203 M C 2.330 178.480 176.300 -0.251 0.000 1.066 203 M CA 1.564 56.673 55.300 -0.320 0.000 1.107 203 M CB -1.473 30.758 32.600 -0.615 0.000 1.356 203 M HN 0.361 nan 8.290 nan 0.000 0.406 204 Y N 0.834 121.132 120.300 -0.002 0.000 2.293 204 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 204 Y C 2.501 178.459 175.900 0.096 0.000 1.137 204 Y CA 1.841 60.056 58.100 0.192 0.000 1.202 204 Y CB -0.231 38.376 38.460 0.246 0.000 0.990 204 Y HN 0.219 nan 8.280 nan 0.000 0.537 205 K N -0.529 119.912 120.400 0.068 0.000 1.984 205 K HA -0.179 4.141 4.320 0.000 0.000 0.209 205 K C 1.950 178.519 176.600 -0.052 0.000 1.046 205 K CA 1.635 57.920 56.287 -0.005 0.000 0.934 205 K CB -0.059 32.461 32.500 0.033 0.000 0.717 205 K HN 0.208 nan 8.250 nan 0.000 0.438 206 Q N -0.398 119.367 119.800 -0.059 0.000 2.297 206 Q HA -0.049 4.292 4.340 0.000 0.000 0.204 206 Q C 1.827 177.826 176.000 -0.001 0.000 0.962 206 Q CA 0.953 56.731 55.803 -0.041 0.000 0.879 206 Q CB 0.156 28.857 28.738 -0.061 0.000 0.947 206 Q HN 0.433 nan 8.270 nan 0.000 0.462 207 M N -1.270 118.279 119.600 -0.084 0.000 2.545 207 M HA 0.054 4.534 4.480 0.000 0.000 0.264 207 M C 1.755 178.095 176.300 0.066 0.000 1.155 207 M CA 0.565 55.857 55.300 -0.014 0.000 1.162 207 M CB 0.334 32.781 32.600 -0.254 0.000 1.330 207 M HN -0.058 nan 8.290 nan 0.000 0.479 208 V N -1.053 118.799 119.914 -0.104 0.000 3.097 208 V HA 0.001 4.121 4.120 0.000 0.000 0.223 208 V C 2.122 178.092 176.094 -0.205 0.000 1.199 208 V CA 1.186 63.363 62.300 -0.206 0.000 1.260 208 V CB -0.625 30.853 31.823 -0.575 0.000 1.155 208 V HN 0.227 nan 8.190 nan 0.000 0.509 209 T N 1.250 115.602 114.554 -0.338 0.000 2.699 209 T HA -0.226 4.124 4.350 0.000 0.000 0.268 209 T C 1.182 175.859 174.700 -0.037 0.000 1.036 209 T CA 2.303 64.319 62.100 -0.139 0.000 1.147 209 T CB -0.413 68.414 68.868 -0.068 0.000 0.862 209 T HN 0.530 nan 8.240 nan 0.000 0.446 210 N N 0.230 118.919 118.700 -0.018 0.000 2.238 210 N HA 0.421 5.162 4.740 0.000 0.000 0.222 210 N C 0.409 175.960 175.510 0.070 0.000 1.133 210 N CA -0.146 52.916 53.050 0.020 0.000 0.854 210 N CB 0.616 39.105 38.487 0.005 0.000 1.041 210 N HN 0.242 nan 8.380 nan 0.000 0.510 211 A N 0.082 122.975 122.820 0.122 0.000 2.676 211 A HA 0.393 4.714 4.320 0.000 0.000 0.297 211 A C 1.702 179.514 177.584 0.380 0.000 1.132 211 A CA -0.414 51.785 52.037 0.269 0.000 0.972 211 A CB -0.194 18.998 19.000 0.321 0.000 1.197 211 A HN 0.287 nan 8.150 nan 0.000 0.524 212 G N 0.381 109.299 108.800 0.196 0.000 2.462 212 G HA2 0.055 4.015 3.960 0.000 0.000 0.220 212 G HA3 0.055 4.015 3.960 0.000 0.000 0.220 212 G C 0.943 175.945 174.900 0.170 0.000 1.121 212 G CA 1.644 46.827 45.100 0.138 0.000 0.758 212 G HN 0.768 nan 8.290 nan 0.000 0.559 213 T N -4.583 110.118 114.554 0.245 0.000 2.773 213 T HA 0.692 5.043 4.350 0.000 0.000 0.278 213 T C 1.336 176.244 174.700 0.346 0.000 1.011 213 T CA 0.204 62.431 62.100 0.212 0.000 1.014 213 T CB 1.602 70.518 68.868 0.081 0.000 1.293 213 T HN 0.175 nan 8.240 nan 0.000 0.554 214 A N -0.275 122.605 122.820 0.100 0.000 1.898 214 A HA 0.071 4.391 4.320 0.000 0.000 0.214 214 A C 2.157 179.572 177.584 -0.281 0.000 1.183 214 A CA 1.329 53.260 52.037 -0.175 0.000 0.622 214 A CB -1.002 17.477 19.000 -0.868 0.000 0.824 214 A HN 0.947 nan 8.150 nan 0.000 0.444 215 E N -0.224 119.892 120.200 -0.140 0.000 2.150 215 E HA -0.098 4.253 4.350 0.000 0.000 0.193 215 E C 1.893 178.511 176.600 0.030 0.000 0.985 215 E CA 0.670 57.122 56.400 0.087 0.000 0.814 215 E CB -0.099 29.673 29.700 0.120 0.000 0.752 215 E HN 0.629 nan 8.360 nan 0.000 0.466 216 L N -0.319 120.919 121.223 0.026 0.000 2.072 216 L HA -0.106 4.235 4.340 0.000 0.000 0.205 216 L C 2.315 179.176 176.870 -0.015 0.000 1.079 216 L CA 0.847 55.701 54.840 0.023 0.000 0.752 216 L CB -0.262 41.841 42.059 0.073 0.000 0.906 216 L HN 0.188 nan 8.230 nan 0.000 0.436 217 F N -0.135 119.688 119.950 -0.213 0.000 2.274 217 F HA 0.029 4.556 4.527 0.000 0.000 0.288 217 F C 2.083 177.693 175.800 -0.315 0.000 1.069 217 F CA 0.907 58.640 58.000 -0.445 0.000 1.343 217 F CB 0.095 38.438 39.000 -1.094 0.000 1.089 217 F HN -0.207 nan 8.300 nan 0.000 0.517 218 L N 0.165 121.126 121.223 -0.437 0.000 2.179 218 L HA 0.256 4.596 4.340 0.000 0.000 0.208 218 L C 1.062 177.968 176.870 0.059 0.000 1.096 218 L CA 0.727 55.480 54.840 -0.144 0.000 0.779 218 L CB -1.111 40.956 42.059 0.014 0.000 0.922 218 L HN 0.434 nan 8.230 nan 0.000 0.443 219 G N 0.125 108.946 108.800 0.035 0.000 2.423 219 G HA2 -0.106 3.854 3.960 0.000 0.000 0.684 219 G HA3 -0.106 3.854 3.960 0.000 0.000 0.684 219 G C -0.986 173.977 174.900 0.105 0.000 1.309 219 G CA -0.909 44.207 45.100 0.026 0.000 0.950 219 G HN -0.020 nan 8.290 nan 0.000 0.587 220 K N 0.229 120.616 120.400 -0.022 0.000 2.154 220 K HA 0.632 4.952 4.320 0.000 0.000 0.264 220 K C 0.912 177.264 176.600 -0.414 0.000 1.008 220 K CA 0.144 56.358 56.287 -0.121 0.000 0.937 220 K CB 1.408 33.836 32.500 -0.120 0.000 1.002 220 K HN 1.143 nan 8.250 nan 0.000 0.469 221 A N 2.040 124.432 122.820 -0.714 0.000 2.531 221 A HA 0.005 4.326 4.320 0.000 0.000 0.236 221 A C -0.939 176.014 177.584 -1.052 0.000 1.062 221 A CA 0.568 51.642 52.037 -1.605 0.000 0.760 221 A CB -0.181 18.091 19.000 -1.214 0.000 0.995 221 A HN 0.685 nan 8.150 nan 0.000 0.501 222 Y N 1.667 121.136 120.300 -1.385 0.000 2.298 222 Y HA 0.551 5.101 4.550 0.000 0.000 0.322 222 Y C -0.355 175.544 175.900 -0.003 0.000 1.138 222 Y CA -0.560 57.291 58.100 -0.416 0.000 1.127 222 Y CB 1.201 39.565 38.460 -0.160 0.000 1.178 222 Y HN 0.812 nan 8.280 nan 0.000 0.428 223 R N 3.524 123.855 120.500 -0.281 0.000 2.854 223 R HA 0.851 5.191 4.340 0.000 0.000 0.271 223 R C -0.506 175.524 176.300 -0.450 0.000 0.996 223 R CA -1.034 54.952 56.100 -0.191 0.000 0.961 223 R CB 1.639 31.894 30.300 -0.077 0.000 1.182 223 R HN 0.810 nan 8.270 nan 0.000 0.479 224 A N 0.799 123.391 122.820 -0.379 0.000 2.616 224 A HA 0.265 4.585 4.320 0.000 0.000 0.234 224 A C 1.350 178.314 177.584 -1.033 0.000 1.024 224 A CA 1.390 53.061 52.037 -0.609 0.000 0.758 224 A CB -0.831 17.946 19.000 -0.371 0.000 0.939 224 A HN 1.012 nan 8.150 nan 0.000 0.510 225 G N 1.925 109.835 108.800 -1.482 0.000 2.225 225 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 225 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 225 G C 0.039 174.628 174.900 -0.519 0.000 0.988 225 G CA 0.540 44.828 45.100 -1.355 0.000 0.625 225 G HN 0.939 nan 8.290 nan 0.000 0.527 226 D N 1.345 121.437 120.400 -0.514 0.000 2.399 226 D HA 0.582 5.222 4.640 0.000 0.000 0.241 226 D C 0.947 177.191 176.300 -0.093 0.000 1.133 226 D CA 0.827 54.642 54.000 -0.309 0.000 0.890 226 D CB 1.076 41.623 40.800 -0.420 0.000 1.201 226 D HN 0.733 nan 8.370 nan 0.000 0.432 227 A N 3.203 126.039 122.820 0.028 0.000 2.386 227 A HA 0.413 4.733 4.320 0.000 0.000 0.248 227 A C -2.092 175.657 177.584 0.275 0.000 1.082 227 A CA -0.887 51.213 52.037 0.105 0.000 0.789 227 A CB -0.118 18.916 19.000 0.056 0.000 1.025 227 A HN 0.427 nan 8.150 nan 0.000 0.490 228 P HA 0.199 nan 4.420 nan 0.000 0.276 228 P C -0.356 176.941 177.300 -0.006 0.000 1.244 228 P CA 0.186 63.364 63.100 0.131 0.000 0.801 228 P CB 0.817 32.567 31.700 0.083 0.000 1.006 229 S N 0.281 115.891 115.700 -0.149 0.000 3.711 229 S HA -0.084 4.386 4.470 0.000 0.000 0.374 229 S C -0.903 173.649 174.600 -0.081 0.000 0.969 229 S CA 0.366 58.499 58.200 -0.112 0.000 1.198 229 S CB -1.901 61.272 63.200 -0.045 0.000 0.903 229 S HN 0.589 nan 8.310 nan 0.000 0.493 230 P HA 0.054 nan 4.420 nan 0.000 0.215 230 P C 0.836 178.089 177.300 -0.078 0.000 1.157 230 P CA 1.934 64.995 63.100 -0.065 0.000 0.868 230 P CB -0.063 31.587 31.700 -0.083 0.000 0.788 231 G N -1.378 107.364 108.800 -0.096 0.000 2.503 231 G HA2 0.472 4.432 3.960 0.000 0.000 0.305 231 G HA3 0.472 4.432 3.960 0.000 0.000 0.305 231 G C -1.363 173.468 174.900 -0.115 0.000 1.575 231 G CA -0.127 44.918 45.100 -0.092 0.000 0.890 231 G HN 0.269 nan 8.290 nan 0.000 0.612 232 A N 0.699 123.434 122.820 -0.142 0.000 2.351 232 A HA 0.859 5.179 4.320 0.000 0.000 0.257 232 A C 1.283 178.724 177.584 -0.238 0.000 1.087 232 A CA 0.609 52.508 52.037 -0.230 0.000 0.798 232 A CB 0.518 19.363 19.000 -0.259 0.000 1.033 232 A HN 1.920 nan 8.150 nan 0.000 0.488 233 G N -0.301 108.292 108.800 -0.345 0.000 2.468 233 G HA2 0.341 4.301 3.960 0.000 0.000 0.264 233 G HA3 0.341 4.301 3.960 0.000 0.000 0.264 233 G C 1.246 175.964 174.900 -0.304 0.000 1.460 233 G CA 0.557 45.467 45.100 -0.317 0.000 1.060 233 G HN 1.289 nan 8.290 nan 0.000 0.543 234 S N -1.140 114.386 115.700 -0.290 0.000 2.398 234 S HA 0.024 4.494 4.470 0.000 0.000 0.220 234 S C 2.285 176.771 174.600 -0.191 0.000 1.046 234 S CA 0.458 58.552 58.200 -0.178 0.000 0.953 234 S CB -0.196 62.963 63.200 -0.068 0.000 0.856 234 S HN 0.255 nan 8.310 nan 0.000 0.506 235 I N 2.996 123.449 120.570 -0.195 0.000 2.264 235 I HA -0.128 4.042 4.170 0.000 0.000 0.248 235 I C 2.747 178.717 176.117 -0.245 0.000 1.111 235 I CA 1.560 62.803 61.300 -0.094 0.000 1.382 235 I CB -1.368 36.717 38.000 0.140 0.000 1.060 235 I HN 0.548 nan 8.210 nan 0.000 0.418 236 E N 0.218 120.050 120.200 -0.613 0.000 2.160 236 E HA -0.200 4.150 4.350 0.000 0.000 0.195 236 E C 1.972 178.344 176.600 -0.379 0.000 0.991 236 E CA 1.831 57.627 56.400 -1.008 0.000 0.810 236 E CB 0.172 28.875 29.700 -1.661 0.000 0.742 236 E HN 0.424 nan 8.360 nan 0.000 0.466 237 T N -0.821 113.566 114.554 -0.279 0.000 2.735 237 T HA -0.067 4.283 4.350 0.000 0.000 0.256 237 T C 1.956 176.601 174.700 -0.092 0.000 1.042 237 T CA 1.287 63.300 62.100 -0.146 0.000 1.147 237 T CB -0.200 68.582 68.868 -0.142 0.000 0.865 237 T HN 0.040 nan 8.240 nan 0.000 0.421 238 S N 0.350 115.984 115.700 -0.109 0.000 2.444 238 S HA 0.130 4.600 4.470 0.000 0.000 0.223 238 S C -0.986 173.511 174.600 -0.172 0.000 1.054 238 S CA 0.023 58.154 58.200 -0.116 0.000 0.947 238 S CB -0.736 62.400 63.200 -0.107 0.000 0.850 238 S HN 0.207 nan 8.310 nan 0.000 0.527 239 P HA -0.061 nan 4.420 nan 0.000 0.214 239 P C 1.408 178.477 177.300 -0.384 0.000 1.162 239 P CA 0.969 63.812 63.100 -0.427 0.000 0.871 239 P CB -0.234 31.157 31.700 -0.515 0.000 0.783 240 H N 0.369 119.274 119.070 -0.274 0.000 2.306 240 H HA -0.200 4.356 4.556 0.000 0.000 0.289 240 H C 1.803 177.196 175.328 0.109 0.000 1.081 240 H CA 2.061 58.074 56.048 -0.058 0.000 1.163 240 H CB -0.731 28.982 29.762 -0.082 0.000 1.357 240 H HN -0.152 nan 8.280 nan 0.000 0.524 241 I N 1.075 121.707 120.570 0.103 0.000 2.151 241 I HA -0.200 3.970 4.170 0.000 0.000 0.243 241 I C -0.423 175.697 176.117 0.004 0.000 1.080 241 I CA 1.201 62.543 61.300 0.071 0.000 1.339 241 I CB -2.323 35.727 38.000 0.083 0.000 1.039 241 I HN 0.301 nan 8.210 nan 0.000 0.409 242 P HA -0.140 nan 4.420 nan 0.000 0.217 242 P C 2.144 179.414 177.300 -0.050 0.000 1.148 242 P CA 1.442 64.532 63.100 -0.016 0.000 0.828 242 P CB 0.033 31.675 31.700 -0.098 0.000 0.783 243 I N -2.159 118.211 120.570 -0.332 0.000 2.439 243 I HA -0.226 3.944 4.170 0.000 0.000 0.251 243 I C 2.478 178.414 176.117 -0.303 0.000 1.139 243 I CA 1.111 62.077 61.300 -0.557 0.000 1.438 243 I CB -0.680 36.566 38.000 -1.258 0.000 1.085 243 I HN 0.111 nan 8.210 nan 0.000 0.427 244 H N 1.543 120.459 119.070 -0.257 0.000 2.321 244 H HA -0.061 4.495 4.556 0.000 0.000 0.300 244 H C 2.392 177.748 175.328 0.048 0.000 1.087 244 H CA 1.349 57.358 56.048 -0.065 0.000 1.319 244 H CB 0.046 29.797 29.762 -0.018 0.000 1.379 244 H HN 0.270 nan 8.280 nan 0.000 0.501 245 R N -0.341 120.302 120.500 0.238 0.000 2.073 245 R HA -0.187 4.153 4.340 0.000 0.000 0.234 245 R C 2.340 178.859 176.300 0.365 0.000 1.134 245 R CA 1.066 57.352 56.100 0.309 0.000 0.952 245 R CB -1.104 29.411 30.300 0.359 0.000 0.850 245 R HN 0.379 nan 8.270 nan 0.000 0.433 246 W N 1.773 123.052 121.300 -0.035 0.000 2.317 246 W HA -0.212 4.448 4.660 0.000 0.000 0.318 246 W C 1.924 178.335 176.519 -0.180 0.000 1.227 246 W CA 1.564 58.548 57.345 -0.601 0.000 1.269 246 W CB -0.212 28.822 29.460 -0.711 0.000 1.155 246 W HN -0.206 nan 8.180 nan 0.000 0.484 247 V N 1.017 121.018 119.914 0.145 0.000 3.380 247 V HA 0.113 4.233 4.120 0.000 0.000 0.268 247 V C 1.432 177.546 176.094 0.034 0.000 1.168 247 V CA 0.826 63.165 62.300 0.065 0.000 1.156 247 V CB -1.476 30.486 31.823 0.233 0.000 0.785 247 V HN 0.182 nan 8.190 nan 0.000 0.487 248 G N 0.214 109.059 108.800 0.075 0.000 2.403 248 G HA2 0.243 4.203 3.960 0.000 0.000 0.259 248 G HA3 0.243 4.203 3.960 0.000 0.000 0.259 248 G C -0.680 174.233 174.900 0.022 0.000 1.244 248 G CA -0.170 44.972 45.100 0.071 0.000 0.849 248 G HN 0.232 nan 8.290 nan 0.000 0.532 249 D N 2.511 122.914 120.400 0.005 0.000 2.352 249 D HA 0.194 4.834 4.640 0.000 0.000 0.245 249 D C -1.023 175.274 176.300 -0.005 0.000 1.224 249 D CA -2.327 51.659 54.000 -0.024 0.000 0.879 249 D CB 1.589 42.373 40.800 -0.028 0.000 1.057 249 D HN 0.114 nan 8.370 nan 0.000 0.491 250 P HA -0.044 nan 4.420 nan 0.000 0.239 250 P C 0.658 177.955 177.300 -0.006 0.000 1.184 250 P CA 0.361 63.462 63.100 0.001 0.000 0.760 250 P CB 0.331 32.030 31.700 -0.002 0.000 0.884 251 R N -1.092 119.400 120.500 -0.013 0.000 2.246 251 R HA 0.114 4.455 4.340 0.000 0.000 0.199 251 R C 0.697 176.998 176.300 0.003 0.000 0.984 251 R CA 0.058 56.152 56.100 -0.010 0.000 1.015 251 R CB -0.130 30.160 30.300 -0.017 0.000 0.930 251 R HN 0.216 nan 8.270 nan 0.000 0.475 252 N N 0.433 119.139 118.700 0.010 0.000 2.515 252 N HA 0.047 4.788 4.740 0.000 0.000 0.279 252 N C 0.766 176.294 175.510 0.031 0.000 1.164 252 N CA 0.067 53.132 53.050 0.026 0.000 0.982 252 N CB 1.368 39.877 38.487 0.036 0.000 1.170 252 N HN -0.105 nan 8.380 nan 0.000 0.474 253 T N 0.422 114.998 114.554 0.037 0.000 2.635 253 T HA -0.139 4.211 4.350 0.000 0.000 0.267 253 T C 0.727 175.449 174.700 0.038 0.000 1.040 253 T CA 1.317 63.436 62.100 0.031 0.000 1.156 253 T CB -0.085 68.801 68.868 0.030 0.000 0.863 253 T HN 0.505 nan 8.240 nan 0.000 0.430 254 N N 1.505 120.246 118.700 0.069 0.000 2.389 254 N HA 0.181 4.921 4.740 0.000 0.000 0.260 254 N C -0.543 175.015 175.510 0.078 0.000 1.191 254 N CA -0.170 52.928 53.050 0.080 0.000 0.885 254 N CB 0.050 38.625 38.487 0.147 0.000 1.162 254 N HN 0.291 nan 8.380 nan 0.000 0.512 255 N N 0.879 119.613 118.700 0.056 0.000 2.708 255 N HA -0.209 4.531 4.740 0.000 0.000 0.251 255 N C -0.464 175.082 175.510 0.059 0.000 1.017 255 N CA 0.713 53.794 53.050 0.051 0.000 0.742 255 N CB -1.271 37.248 38.487 0.053 0.000 0.943 255 N HN 0.412 nan 8.380 nan 0.000 0.539 256 E N 0.602 120.842 120.200 0.066 0.000 2.641 256 E HA -0.040 4.310 4.350 0.000 0.000 0.272 256 E C 0.974 177.593 176.600 0.032 0.000 0.990 256 E CA 0.996 57.427 56.400 0.052 0.000 0.971 256 E CB 0.342 30.079 29.700 0.062 0.000 0.967 256 E HN 0.275 nan 8.360 nan 0.000 0.464 257 D N -0.131 120.266 120.400 -0.006 0.000 4.820 257 D HA -0.251 4.389 4.640 0.000 0.000 0.134 257 D C 1.283 177.644 176.300 0.102 0.000 0.670 257 D CA 1.528 55.541 54.000 0.022 0.000 1.108 257 D CB -0.985 39.847 40.800 0.054 0.000 0.668 257 D HN 0.416 nan 8.370 nan 0.000 0.582 258 M N 0.658 120.353 119.600 0.159 0.000 2.159 258 M HA -0.017 4.463 4.480 0.000 0.000 0.263 258 M C 2.073 178.577 176.300 0.340 0.000 1.063 258 M CA 2.058 57.532 55.300 0.290 0.000 1.110 258 M CB -1.141 31.583 32.600 0.206 0.000 1.374 258 M HN 0.428 nan 8.290 nan 0.000 0.411 259 G N 0.475 109.379 108.800 0.173 0.000 2.916 259 G HA2 -0.095 3.865 3.960 0.000 0.000 0.205 259 G HA3 -0.095 3.865 3.960 0.000 0.000 0.205 259 G C 0.093 175.002 174.900 0.016 0.000 1.163 259 G CA 0.185 45.349 45.100 0.107 0.000 0.821 259 G HN 0.547 nan 8.290 nan 0.000 0.515 260 N N -1.919 116.795 118.700 0.023 0.000 2.521 260 N HA 0.273 5.014 4.740 0.000 0.000 0.269 260 N C 0.359 175.916 175.510 0.078 0.000 1.079 260 N CA -0.726 52.297 53.050 -0.046 0.000 0.980 260 N CB 0.580 39.126 38.487 0.099 0.000 1.667 260 N HN -0.216 nan 8.380 nan 0.000 0.498 261 F N 1.766 121.761 119.950 0.076 0.000 2.120 261 F HA -0.176 4.351 4.527 0.000 0.000 0.300 261 F C 2.135 178.076 175.800 0.236 0.000 1.095 261 F CA 1.314 59.440 58.000 0.209 0.000 1.249 261 F CB -1.102 37.882 39.000 -0.027 0.000 0.995 261 F HN 0.691 nan 8.300 nan 0.000 0.480 262 Y N 0.875 121.335 120.300 0.266 0.000 2.256 262 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 262 Y C 2.124 178.140 175.900 0.194 0.000 1.155 262 Y CA 1.485 59.691 58.100 0.177 0.000 1.203 262 Y CB -1.057 37.456 38.460 0.087 0.000 0.980 262 Y HN 0.049 nan 8.280 nan 0.000 0.530 263 S N -0.413 114.876 115.700 -0.684 0.000 2.512 263 S HA 0.407 4.877 4.470 0.000 0.000 0.216 263 S C 2.045 176.547 174.600 -0.164 0.000 1.006 263 S CA -0.035 57.815 58.200 -0.583 0.000 0.915 263 S CB -0.320 62.398 63.200 -0.803 0.000 0.824 263 S HN 0.574 nan 8.310 nan 0.000 0.497 264 A N 2.430 125.231 122.820 -0.032 0.000 1.896 264 A HA 0.011 4.331 4.320 0.000 0.000 0.220 264 A C 2.271 179.627 177.584 -0.379 0.000 1.206 264 A CA 1.897 53.917 52.037 -0.027 0.000 0.647 264 A CB -1.807 17.323 19.000 0.217 0.000 0.828 264 A HN 0.717 nan 8.150 nan 0.000 0.455 265 G N -1.413 106.947 108.800 -0.733 0.000 2.708 265 G HA2 -0.102 3.859 3.960 0.000 0.000 0.210 265 G HA3 -0.102 3.859 3.960 0.000 0.000 0.210 265 G C 1.471 176.317 174.900 -0.090 0.000 1.141 265 G CA 0.587 45.303 45.100 -0.641 0.000 0.788 265 G HN 0.627 nan 8.290 nan 0.000 0.531 266 R N -0.434 120.100 120.500 0.057 0.000 2.240 266 R HA 0.048 4.388 4.340 0.000 0.000 0.203 266 R C -0.016 176.566 176.300 0.471 0.000 1.011 266 R CA 0.320 56.629 56.100 0.348 0.000 1.007 266 R CB 0.206 30.733 30.300 0.379 0.000 0.911 266 R HN 0.189 nan 8.270 nan 0.000 0.468 267 D N 0.375 120.961 120.400 0.311 0.000 2.280 267 D HA 0.039 4.679 4.640 0.000 0.000 0.236 267 D C 0.752 177.322 176.300 0.450 0.000 1.082 267 D CA -0.442 53.760 54.000 0.336 0.000 0.834 267 D CB 1.334 42.267 40.800 0.222 0.000 1.100 267 D HN -0.200 nan 8.370 nan 0.000 0.486 268 I N 4.488 125.373 120.570 0.525 0.000 2.315 268 I HA -0.234 3.936 4.170 0.000 0.000 0.251 268 I C 2.085 178.542 176.117 0.567 0.000 1.125 268 I CA 1.608 63.271 61.300 0.605 0.000 1.392 268 I CB -0.325 37.934 38.000 0.431 0.000 1.065 268 I HN 0.580 nan 8.210 nan 0.000 0.424 269 A N -0.058 123.006 122.820 0.407 0.000 1.997 269 A HA -0.325 3.995 4.320 0.000 0.000 0.221 269 A C 2.317 180.180 177.584 0.465 0.000 1.172 269 A CA 2.145 54.421 52.037 0.398 0.000 0.645 269 A CB -1.395 17.779 19.000 0.290 0.000 0.813 269 A HN 0.591 nan 8.150 nan 0.000 0.454 270 F N -0.469 119.596 119.950 0.192 0.000 2.046 270 F HA -0.236 4.291 4.527 0.000 0.000 0.297 270 F C 2.117 177.938 175.800 0.035 0.000 1.123 270 F CA 2.086 60.101 58.000 0.024 0.000 1.199 270 F CB -0.575 38.265 39.000 -0.267 0.000 0.972 270 F HN 0.293 nan 8.300 nan 0.000 0.474 271 Y N -0.337 120.136 120.300 0.288 0.000 2.256 271 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 271 Y C 2.760 178.768 175.900 0.180 0.000 1.155 271 Y CA 1.397 59.531 58.100 0.056 0.000 1.203 271 Y CB -1.372 37.055 38.460 -0.055 0.000 0.980 271 Y HN 0.192 nan 8.280 nan 0.000 0.530 272 C N -1.467 118.122 119.300 0.481 0.000 2.450 272 C HA -0.140 4.321 4.460 0.000 0.000 0.279 272 C C 2.692 177.984 174.990 0.504 0.000 1.335 272 C CA 1.015 60.331 59.018 0.497 0.000 1.749 272 C CB -1.174 26.905 27.740 0.564 0.000 1.963 272 C HN 0.631 nan 8.230 nan 0.000 0.501 273 H N -0.468 118.799 119.070 0.328 0.000 2.299 273 H HA -0.129 4.427 4.556 0.000 0.000 0.302 273 H C 2.096 177.428 175.328 0.007 0.000 1.078 273 H CA 1.355 57.527 56.048 0.206 0.000 1.323 273 H CB -0.290 29.439 29.762 -0.056 0.000 1.381 273 H HN 0.532 nan 8.280 nan 0.000 0.498 274 H N -0.251 118.704 119.070 -0.192 0.000 2.491 274 H HA -0.090 4.466 4.556 0.000 0.000 0.290 274 H C 2.496 177.778 175.328 -0.075 0.000 1.050 274 H CA 1.041 56.913 56.048 -0.293 0.000 1.309 274 H CB 0.121 29.582 29.762 -0.501 0.000 1.392 274 H HN 0.322 nan 8.280 nan 0.000 0.554 275 S N 0.229 116.013 115.700 0.140 0.000 2.368 275 S HA -0.152 4.318 4.470 0.000 0.000 0.225 275 S C 2.007 176.703 174.600 0.159 0.000 1.030 275 S CA 1.294 59.641 58.200 0.245 0.000 0.999 275 S CB -0.112 63.284 63.200 0.327 0.000 0.844 275 S HN 0.551 nan 8.310 nan 0.000 0.459 276 N N 0.076 118.797 118.700 0.035 0.000 2.207 276 N HA -0.070 4.671 4.740 0.000 0.000 0.182 276 N C 1.761 177.088 175.510 -0.306 0.000 1.020 276 N CA 1.225 54.092 53.050 -0.304 0.000 0.858 276 N CB -0.096 38.045 38.487 -0.577 0.000 0.991 276 N HN 0.269 nan 8.380 nan 0.000 0.427 277 V N 1.748 121.585 119.914 -0.128 0.000 2.324 277 V HA -0.232 3.888 4.120 0.000 0.000 0.250 277 V C 2.206 178.408 176.094 0.179 0.000 1.060 277 V CA 1.971 64.295 62.300 0.041 0.000 1.042 277 V CB -0.582 31.138 31.823 -0.173 0.000 0.650 277 V HN 0.433 nan 8.190 nan 0.000 0.450 278 D N -0.590 119.883 120.400 0.121 0.000 2.183 278 D HA -0.186 4.454 4.640 0.000 0.000 0.203 278 D C 2.346 178.630 176.300 -0.026 0.000 0.969 278 D CA 1.004 55.148 54.000 0.240 0.000 0.842 278 D CB 0.046 41.027 40.800 0.302 0.000 0.957 278 D HN 0.357 nan 8.370 nan 0.000 0.484 279 R N -0.380 119.824 120.500 -0.493 0.000 2.092 279 R HA -0.087 4.253 4.340 0.000 0.000 0.231 279 R C 2.393 178.474 176.300 -0.364 0.000 1.119 279 R CA 0.685 56.199 56.100 -0.977 0.000 0.970 279 R CB -0.006 29.405 30.300 -1.481 0.000 0.864 279 R HN 0.149 nan 8.270 nan 0.000 0.440 280 M N -0.504 119.014 119.600 -0.138 0.000 2.149 280 M HA -0.240 4.240 4.480 0.000 0.000 0.261 280 M C 1.861 178.298 176.300 0.229 0.000 1.064 280 M CA 1.205 56.554 55.300 0.083 0.000 1.102 280 M CB -1.205 31.516 32.600 0.202 0.000 1.369 280 M HN 0.326 nan 8.290 nan 0.000 0.408 281 W N 2.011 123.313 121.300 0.003 0.000 2.329 281 W HA -0.169 4.491 4.660 0.000 0.000 0.324 281 W C 2.302 178.814 176.519 -0.012 0.000 1.222 281 W CA 2.290 59.596 57.345 -0.064 0.000 1.270 281 W CB -1.298 28.089 29.460 -0.121 0.000 1.167 281 W HN 0.233 nan 8.180 nan 0.000 0.467 282 T N 1.570 116.109 114.554 -0.026 0.000 2.685 282 T HA -0.280 4.070 4.350 0.000 0.000 0.268 282 T C 1.959 176.608 174.700 -0.084 0.000 1.034 282 T CA 2.412 64.406 62.100 -0.176 0.000 1.149 282 T CB -0.543 68.209 68.868 -0.193 0.000 0.860 282 T HN 0.176 nan 8.240 nan 0.000 0.449 283 I N -0.939 119.614 120.570 -0.027 0.000 2.202 283 I HA -0.127 4.043 4.170 0.000 0.000 0.242 283 I C 2.366 178.524 176.117 0.069 0.000 1.091 283 I CA 1.214 62.528 61.300 0.024 0.000 1.368 283 I CB -0.306 37.757 38.000 0.104 0.000 1.058 283 I HN 0.353 nan 8.210 nan 0.000 0.410 284 W N 2.206 123.407 121.300 -0.166 0.000 2.315 284 W HA -0.302 4.358 4.660 0.000 0.000 0.323 284 W C 2.620 178.990 176.519 -0.248 0.000 1.233 284 W CA 1.854 58.985 57.345 -0.357 0.000 1.267 284 W CB -0.488 28.387 29.460 -0.974 0.000 1.160 284 W HN 0.135 nan 8.180 nan 0.000 0.474 285 Q N -0.391 119.423 119.800 0.024 0.000 2.308 285 Q HA -0.333 4.008 4.340 0.000 0.000 0.209 285 Q C 2.161 178.017 176.000 -0.241 0.000 0.985 285 Q CA 1.841 57.537 55.803 -0.178 0.000 0.881 285 Q CB -0.652 28.050 28.738 -0.060 0.000 0.917 285 Q HN 0.608 nan 8.270 nan 0.000 0.443 286 Q N 1.256 120.952 119.800 -0.173 0.000 2.137 286 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 286 Q C 1.524 177.415 176.000 -0.182 0.000 0.960 286 Q CA 0.526 56.237 55.803 -0.153 0.000 0.847 286 Q CB 0.052 28.727 28.738 -0.105 0.000 0.915 286 Q HN 0.432 nan 8.270 nan 0.000 0.448 287 L N 1.709 122.806 121.223 -0.210 0.000 2.885 287 L HA 0.048 4.389 4.340 0.000 0.000 0.258 287 L C 0.748 177.460 176.870 -0.264 0.000 1.146 287 L CA -0.038 54.679 54.840 -0.204 0.000 0.922 287 L CB -0.730 41.237 42.059 -0.153 0.000 1.138 287 L HN 0.162 nan 8.230 nan 0.000 0.431 295 D N 1.471 121.994 120.400 0.204 0.000 2.341 295 D HA -0.026 4.614 4.640 0.000 0.000 0.235 295 D C -0.005 176.287 176.300 -0.013 0.000 1.265 295 D CA 0.838 54.989 54.000 0.252 0.000 0.888 295 D CB 0.235 41.365 40.800 0.550 0.000 1.192 295 D HN -0.091 nan 8.370 nan 0.000 0.462 296 Y N -0.305 119.781 120.300 -0.357 0.000 2.457 296 Y HA 0.027 4.577 4.550 0.000 0.000 0.341 296 Y C 2.033 177.972 175.900 0.066 0.000 1.240 296 Y CA 0.238 58.179 58.100 -0.265 0.000 1.437 296 Y CB 0.597 38.679 38.460 -0.630 0.000 1.328 296 Y HN 0.300 nan 8.280 nan 0.000 0.588 297 T N -3.318 111.425 114.554 0.316 0.000 3.023 297 T HA 0.114 4.464 4.350 0.000 0.000 0.253 297 T C -0.163 174.713 174.700 0.294 0.000 1.038 297 T CA -0.284 61.987 62.100 0.285 0.000 0.962 297 T CB -0.350 68.631 68.868 0.189 0.000 1.018 297 T HN 0.449 nan 8.240 nan 0.000 0.521 298 D N 2.950 123.547 120.400 0.329 0.000 2.554 298 D HA 0.124 4.764 4.640 0.000 0.000 0.251 298 D C 1.038 177.476 176.300 0.231 0.000 1.213 298 D CA 0.239 54.412 54.000 0.288 0.000 0.900 298 D CB 0.677 41.701 40.800 0.372 0.000 1.135 298 D HN 0.154 nan 8.370 nan 0.000 0.522 299 S N 2.042 117.847 115.700 0.174 0.000 2.387 299 S HA -0.188 4.282 4.470 0.000 0.000 0.230 299 S C 1.278 175.922 174.600 0.074 0.000 1.035 299 S CA 0.948 59.217 58.200 0.115 0.000 1.014 299 S CB -0.016 63.239 63.200 0.091 0.000 0.836 299 S HN 0.522 nan 8.310 nan 0.000 0.466 300 D N -0.497 119.972 120.400 0.116 0.000 2.312 300 D HA -0.036 4.604 4.640 0.000 0.000 0.211 300 D C 1.217 177.476 176.300 -0.069 0.000 0.964 300 D CA 0.397 54.454 54.000 0.096 0.000 0.877 300 D CB -0.096 40.842 40.800 0.230 0.000 0.924 300 D HN 0.560 nan 8.370 nan 0.000 0.515 301 W N 1.213 122.178 121.300 -0.557 0.000 2.501 301 W HA 0.042 4.702 4.660 0.000 0.000 0.309 301 W C 1.913 178.165 176.519 -0.445 0.000 1.165 301 W CA 0.641 57.331 57.345 -1.092 0.000 1.381 301 W CB -0.615 28.050 29.460 -1.325 0.000 1.142 301 W HN -0.166 nan 8.180 nan 0.000 0.509 302 L N 1.326 122.467 121.223 -0.137 0.000 2.081 302 L HA -0.288 4.052 4.340 0.000 0.000 0.212 302 L C 1.713 178.465 176.870 -0.196 0.000 1.080 302 L CA 1.570 56.295 54.840 -0.192 0.000 0.754 302 L CB -0.975 41.093 42.059 0.015 0.000 0.893 302 L HN 0.140 nan 8.230 nan 0.000 0.433 303 N N 0.030 118.641 118.700 -0.148 0.000 2.336 303 N HA 0.131 4.871 4.740 0.000 0.000 0.189 303 N C 0.625 176.014 175.510 -0.202 0.000 1.113 303 N CA 0.308 53.276 53.050 -0.136 0.000 0.858 303 N CB 0.268 38.712 38.487 -0.071 0.000 0.970 303 N HN 0.176 nan 8.380 nan 0.000 0.471 304 A N 0.785 123.439 122.820 -0.277 0.000 2.498 304 A HA 0.316 4.637 4.320 0.000 0.000 0.239 304 A C 0.483 177.743 177.584 -0.539 0.000 1.068 304 A CA 0.539 52.372 52.037 -0.340 0.000 0.766 304 A CB 0.364 19.170 19.000 -0.323 0.000 1.003 304 A HN 0.058 nan 8.150 nan 0.000 0.497 305 T N 1.144 115.334 114.554 -0.605 0.000 2.903 305 T HA 0.710 5.060 4.350 0.000 0.000 0.299 305 T C -1.175 173.061 174.700 -0.774 0.000 1.093 305 T CA -0.297 61.409 62.100 -0.657 0.000 1.002 305 T CB 0.307 68.973 68.868 -0.336 0.000 1.127 305 T HN 0.414 nan 8.240 nan 0.000 0.488 306 F N 1.388 121.253 119.950 -0.143 0.000 2.654 306 F HA 0.749 5.276 4.527 0.000 0.000 0.334 306 F C -0.481 175.150 175.800 -0.281 0.000 1.078 306 F CA -1.236 56.663 58.000 -0.168 0.000 0.986 306 F CB 1.429 40.323 39.000 -0.177 0.000 1.362 306 F HN 0.320 nan 8.300 nan 0.000 0.498 307 L N 1.482 122.589 121.223 -0.193 0.000 2.356 307 L HA 0.671 5.011 4.340 0.000 0.000 0.277 307 L C -1.846 174.674 176.870 -0.582 0.000 0.996 307 L CA -0.286 54.377 54.840 -0.294 0.000 0.822 307 L CB 1.151 43.069 42.059 -0.234 0.000 1.256 307 L HN 0.507 nan 8.230 nan 0.000 0.413 308 F N 2.451 122.302 119.950 -0.165 0.000 2.613 308 F HA 0.404 4.931 4.527 0.000 0.000 0.310 308 F C -0.924 174.624 175.800 -0.418 0.000 1.085 308 F CA -0.600 57.272 58.000 -0.214 0.000 0.945 308 F CB 1.607 40.411 39.000 -0.327 0.000 1.298 308 F HN 0.178 nan 8.300 nan 0.000 0.455 309 Y N 2.146 122.428 120.300 -0.030 0.000 2.350 309 Y HA 0.239 4.789 4.550 0.000 0.000 0.340 309 Y C 0.473 176.222 175.900 -0.251 0.000 1.006 309 Y CA -0.740 57.300 58.100 -0.100 0.000 1.166 309 Y CB 0.511 38.982 38.460 0.018 0.000 1.168 309 Y HN 0.562 nan 8.280 nan 0.000 0.502 310 D N 1.639 121.929 120.400 -0.184 0.000 2.380 310 D HA -0.082 4.558 4.640 0.000 0.000 0.254 310 D C 1.049 177.408 176.300 0.098 0.000 1.288 310 D CA -0.246 53.660 54.000 -0.156 0.000 1.008 310 D CB 0.429 41.232 40.800 0.005 0.000 1.099 310 D HN 0.637 nan 8.370 nan 0.000 0.537 311 E N -0.408 119.896 120.200 0.174 0.000 2.510 311 E HA -0.209 4.141 4.350 0.000 0.000 0.202 311 E C -0.082 176.581 176.600 0.104 0.000 1.072 311 E CA 0.739 57.215 56.400 0.127 0.000 0.883 311 E CB -0.886 28.885 29.700 0.118 0.000 0.818 311 E HN 0.563 nan 8.360 nan 0.000 0.548 312 N N -0.079 118.695 118.700 0.124 0.000 2.235 312 N HA 0.227 4.967 4.740 0.000 0.000 0.231 312 N C 0.574 176.156 175.510 0.120 0.000 1.177 312 N CA 0.225 53.341 53.050 0.110 0.000 0.874 312 N CB 1.263 39.822 38.487 0.120 0.000 1.097 312 N HN 0.275 nan 8.380 nan 0.000 0.518 313 G N 1.256 110.143 108.800 0.145 0.000 2.180 313 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 313 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 313 G C 0.123 175.235 174.900 0.354 0.000 0.989 313 G CA 0.475 45.700 45.100 0.210 0.000 0.692 313 G HN 0.425 nan 8.290 nan 0.000 0.526 314 Q N 0.557 120.490 119.800 0.222 0.000 2.261 314 Q HA 0.712 5.052 4.340 0.000 0.000 0.252 314 Q C 0.391 176.373 176.000 -0.029 0.000 0.915 314 Q CA 0.291 56.176 55.803 0.136 0.000 0.915 314 Q CB 1.087 29.885 28.738 0.100 0.000 1.204 314 Q HN 1.104 nan 8.270 nan 0.000 0.421 315 A N 3.725 126.410 122.820 -0.225 0.000 2.450 315 A HA 0.522 4.842 4.320 0.000 0.000 0.255 315 A C -0.782 176.639 177.584 -0.272 0.000 1.096 315 A CA -0.389 51.294 52.037 -0.590 0.000 0.778 315 A CB 0.548 19.209 19.000 -0.565 0.000 1.031 315 A HN 0.630 nan 8.150 nan 0.000 0.494 316 V N 2.839 122.585 119.914 -0.280 0.000 2.876 316 V HA 0.524 4.644 4.120 0.000 0.000 0.312 316 V C -0.364 175.652 176.094 -0.131 0.000 1.085 316 V CA -0.872 61.352 62.300 -0.127 0.000 0.945 316 V CB 2.216 33.993 31.823 -0.076 0.000 1.017 316 V HN 0.945 nan 8.190 nan 0.000 0.428 317 K N 3.633 123.994 120.400 -0.064 0.000 2.293 317 K HA 0.677 4.997 4.320 0.000 0.000 0.267 317 K C -1.540 174.993 176.600 -0.111 0.000 1.010 317 K CA -0.386 55.840 56.287 -0.101 0.000 0.875 317 K CB 1.655 34.100 32.500 -0.093 0.000 1.106 317 K HN 0.483 nan 8.250 nan 0.000 0.450 318 V N 5.645 125.419 119.914 -0.234 0.000 2.357 318 V HA 0.352 4.472 4.120 0.000 0.000 0.284 318 V C -0.120 175.636 176.094 -0.563 0.000 1.018 318 V CA -0.745 61.224 62.300 -0.553 0.000 0.841 318 V CB 1.387 32.692 31.823 -0.862 0.000 0.991 318 V HN 0.750 nan 8.190 nan 0.000 0.437 319 R N 4.057 124.338 120.500 -0.364 0.000 2.410 319 R HA 0.445 4.785 4.340 0.000 0.000 0.288 319 R C 1.099 177.391 176.300 -0.013 0.000 1.051 319 R CA -0.479 55.494 56.100 -0.211 0.000 1.021 319 R CB 1.294 31.537 30.300 -0.096 0.000 1.032 319 R HN 0.651 nan 8.270 nan 0.000 0.481 320 I N 1.594 122.087 120.570 -0.129 0.000 2.361 320 I HA -0.185 3.985 4.170 0.000 0.000 0.251 320 I C 2.105 178.178 176.117 -0.074 0.000 1.133 320 I CA 1.501 62.768 61.300 -0.054 0.000 1.413 320 I CB -0.371 37.323 38.000 -0.510 0.000 1.073 320 I HN 0.878 nan 8.210 nan 0.000 0.424 321 G N 0.186 108.923 108.800 -0.106 0.000 2.586 321 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 321 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 321 G C 1.042 175.971 174.900 0.049 0.000 1.128 321 G CA 0.675 45.749 45.100 -0.044 0.000 0.774 321 G HN 0.337 nan 8.290 nan 0.000 0.543 322 D N -0.243 120.260 120.400 0.173 0.000 2.392 322 D HA 0.000 4.641 4.640 0.000 0.000 0.206 322 D C 2.672 178.990 176.300 0.030 0.000 1.046 322 D CA 0.873 54.996 54.000 0.205 0.000 0.865 322 D CB 0.217 41.261 40.800 0.407 0.000 0.969 322 D HN 0.429 nan 8.370 nan 0.000 0.509 323 S N 0.089 115.788 115.700 -0.002 0.000 2.522 323 S HA -0.035 4.435 4.470 0.000 0.000 0.227 323 S C 1.901 176.324 174.600 -0.294 0.000 0.986 323 S CA 0.093 58.032 58.200 -0.436 0.000 0.929 323 S CB -0.150 62.855 63.200 -0.324 0.000 0.769 323 S HN -0.001 nan 8.310 nan 0.000 0.529 324 L N 2.095 123.230 121.223 -0.146 0.000 2.129 324 L HA 0.084 4.424 4.340 0.000 0.000 0.212 324 L C 1.051 177.711 176.870 -0.351 0.000 1.087 324 L CA 1.520 56.246 54.840 -0.189 0.000 0.757 324 L CB -0.553 41.524 42.059 0.030 0.000 0.896 324 L HN 0.455 nan 8.230 nan 0.000 0.434 325 D N -1.461 118.760 120.400 -0.300 0.000 2.461 325 D HA 0.062 4.702 4.640 0.000 0.000 0.240 325 D C 0.727 176.793 176.300 -0.391 0.000 1.094 325 D CA -0.126 53.687 54.000 -0.313 0.000 0.868 325 D CB 0.821 41.499 40.800 -0.203 0.000 1.062 325 D HN 0.230 nan 8.370 nan 0.000 0.530 326 N N 2.992 121.381 118.700 -0.519 0.000 2.069 326 N HA -0.282 4.458 4.740 0.000 0.000 0.191 326 N C 1.376 176.446 175.510 -0.734 0.000 1.031 326 N CA 1.350 53.923 53.050 -0.795 0.000 0.852 326 N CB -0.165 37.738 38.487 -0.975 0.000 1.018 326 N HN 0.405 nan 8.380 nan 0.000 0.423 327 Q N 0.036 119.547 119.800 -0.482 0.000 2.234 327 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 327 Q C 1.581 177.460 176.000 -0.203 0.000 0.980 327 Q CA 1.082 56.698 55.803 -0.311 0.000 0.869 327 Q CB -0.137 28.473 28.738 -0.213 0.000 0.912 327 Q HN 0.569 nan 8.270 nan 0.000 0.436 328 K N 0.087 120.370 120.400 -0.194 0.000 2.296 328 K HA 0.043 4.363 4.320 0.000 0.000 0.200 328 K C 1.666 178.228 176.600 -0.063 0.000 1.048 328 K CA 0.580 56.800 56.287 -0.112 0.000 0.966 328 K CB 0.136 32.572 32.500 -0.107 0.000 0.754 328 K HN 0.219 nan 8.250 nan 0.000 0.466 329 M N -0.151 119.388 119.600 -0.102 0.000 2.618 329 M HA 0.065 4.545 4.480 0.000 0.000 0.240 329 M C 0.483 176.923 176.300 0.233 0.000 1.123 329 M CA 0.429 55.785 55.300 0.094 0.000 1.060 329 M CB 0.557 33.179 32.600 0.036 0.000 1.535 329 M HN 0.293 nan 8.290 nan 0.000 0.507 330 G N 1.649 110.480 108.800 0.053 0.000 2.248 330 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 330 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 330 G C -0.579 174.385 174.900 0.106 0.000 1.082 330 G CA 0.294 45.429 45.100 0.058 0.000 0.863 330 G HN 0.685 nan 8.290 nan 0.000 0.495 331 Y N -2.524 117.703 120.300 -0.121 0.000 2.641 331 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 331 Y C -0.679 175.102 175.900 -0.198 0.000 1.174 331 Y CA -1.049 56.938 58.100 -0.188 0.000 1.057 331 Y CB 0.824 39.138 38.460 -0.244 0.000 1.322 331 Y HN 0.579 nan 8.280 nan 0.000 0.457 332 K N 0.353 120.700 120.400 -0.088 0.000 2.367 332 K HA 0.676 4.996 4.320 0.000 0.000 0.272 332 K C -2.211 174.255 176.600 -0.222 0.000 1.046 332 K CA -1.043 55.153 56.287 -0.150 0.000 0.895 332 K CB 1.945 34.388 32.500 -0.095 0.000 1.512 332 K HN 0.647 nan 8.250 nan 0.000 0.433 333 Y N 0.153 120.455 120.300 0.003 0.000 2.487 333 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 333 Y C 0.270 176.221 175.900 0.085 0.000 1.076 333 Y CA -0.587 57.536 58.100 0.039 0.000 1.115 333 Y CB 2.163 40.512 38.460 -0.185 0.000 1.235 333 Y HN 0.810 nan 8.280 nan 0.000 0.468 334 A N 2.687 125.711 122.820 0.341 0.000 2.386 334 A HA 0.272 4.592 4.320 0.000 0.000 0.248 334 A C -0.165 177.548 177.584 0.215 0.000 1.082 334 A CA -0.776 51.393 52.037 0.220 0.000 0.789 334 A CB 0.157 19.272 19.000 0.192 0.000 1.025 334 A HN 0.655 nan 8.150 nan 0.000 0.490 335 K N 1.068 121.541 120.400 0.121 0.000 2.412 335 K HA 0.274 4.594 4.320 0.000 0.000 0.281 335 K C 0.082 176.756 176.600 0.124 0.000 1.027 335 K CA 0.572 56.914 56.287 0.091 0.000 0.989 335 K CB 0.441 32.968 32.500 0.046 0.000 0.935 335 K HN 0.834 nan 8.250 nan 0.000 0.475 336 T N 1.511 116.140 114.554 0.125 0.000 2.932 336 T HA 0.368 4.718 4.350 0.000 0.000 0.318 336 T C -2.842 171.912 174.700 0.090 0.000 1.265 336 T CA -1.546 60.645 62.100 0.152 0.000 1.036 336 T CB 1.745 70.790 68.868 0.294 0.000 1.209 336 T HN 0.341 nan 8.240 nan 0.000 0.484 337 P HA 0.277 nan 4.420 nan 0.000 0.271 337 P C -0.702 176.596 177.300 -0.003 0.000 1.220 337 P CA -0.582 62.531 63.100 0.022 0.000 0.768 337 P CB 0.491 32.215 31.700 0.040 0.000 0.848 338 L N 6.222 127.363 121.223 -0.137 0.000 2.417 338 L HA 0.224 4.564 4.340 0.000 0.000 0.258 338 L C -1.479 175.145 176.870 -0.411 0.000 1.088 338 L CA -1.734 52.893 54.840 -0.355 0.000 0.975 338 L CB 0.445 42.113 42.059 -0.651 0.000 1.341 338 L HN 0.222 nan 8.230 nan 0.000 0.431 339 P HA -0.170 nan 4.420 nan 0.000 0.220 339 P C 1.327 178.628 177.300 0.002 0.000 1.144 339 P CA 1.248 64.334 63.100 -0.025 0.000 0.800 339 P CB 0.016 31.776 31.700 0.100 0.000 0.772 340 W N -1.751 119.583 121.300 0.056 0.000 3.256 340 W HA 0.356 5.016 4.660 0.000 0.000 0.269 340 W C -0.118 176.454 176.519 0.088 0.000 1.310 340 W CA -0.098 57.292 57.345 0.075 0.000 1.673 340 W CB -0.904 28.636 29.460 0.133 0.000 1.115 340 W HN -0.049 nan 8.180 nan 0.000 0.686 341 L N 0.000 120.968 121.223 -0.425 0.000 2.949 341 L HA 0.000 4.340 4.340 0.000 0.000 0.249 341 L CA 0.000 54.624 54.840 -0.360 0.000 0.813 341 L CB 0.000 41.658 42.059 -0.668 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502