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 3gle_1_C DATA FIRST_RESID 28 DATA SEQUENCE NGAKLTVTKN LDLVNSNALI PNTDFTFKIE PDTTVNEDGN KFKGVALNTP DATA SEQUENCE MTKVTYTNSD KGGSNTKTAE FDFSEVTFEK PGVYYYKVTE EKIDKVPGVS DATA SEQUENCE YDTTSYTVQV HVLWNEEQQK PVATYIVGYK EGSKVPIQFK ASLDSTTLTV DATA SEQUENCE KKKVSGTGGD RSKDFNFGLT LKANQYYKAS EKVMIEKTTK GGQAPVQTEA DATA SEQUENCE SIDQLYHFTL KDGESIKVTN LPVGVDYVVT EDDYKSEKYT TNVEVSPQDG DATA SEQUENCE AVKNIAGNST EQETSTDKDM TITFTNKKVF 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.513 175.510 0.004 0.000 1.280 28 N CA 0.000 53.100 53.050 0.083 0.000 0.885 28 N CB 0.000 38.536 38.487 0.082 0.000 1.341 29 G N 0.446 109.216 108.800 -0.050 0.000 2.555 29 G HA2 0.226 4.185 3.960 -0.001 0.000 0.686 29 G HA3 0.226 4.185 3.960 -0.001 0.000 0.686 29 G C -0.432 174.456 174.900 -0.021 0.000 1.275 29 G CA -0.221 44.858 45.100 -0.036 0.000 0.871 29 G HN 0.770 nan 8.290 nan 0.000 0.603 30 A N -0.004 122.828 122.820 0.020 0.000 2.577 30 A HA 0.618 4.937 4.320 -0.001 0.000 0.280 30 A C 0.759 178.466 177.584 0.205 0.000 1.331 30 A CA 0.728 52.816 52.037 0.084 0.000 0.935 30 A CB -0.073 19.000 19.000 0.121 0.000 1.082 30 A HN 0.528 nan 8.150 nan 0.000 0.525 31 K N -0.347 120.142 120.400 0.148 0.000 2.316 31 K HA 0.606 4.925 4.320 -0.001 0.000 0.251 31 K C -1.780 174.926 176.600 0.176 0.000 0.934 31 K CA -0.770 55.633 56.287 0.193 0.000 0.802 31 K CB 2.354 34.917 32.500 0.106 0.000 1.171 31 K HN 0.162 nan 8.250 nan 0.000 0.426 32 L N 2.072 123.447 121.223 0.254 0.000 2.342 32 L HA 0.334 4.673 4.340 -0.001 0.000 0.276 32 L C -0.912 176.033 176.870 0.125 0.000 0.997 32 L CA 0.040 55.014 54.840 0.223 0.000 0.838 32 L CB 1.729 44.038 42.059 0.418 0.000 1.224 32 L HN 0.531 nan 8.230 nan 0.000 0.416 33 T N 4.110 118.681 114.554 0.027 0.000 2.869 33 T HA 0.537 4.886 4.350 -0.001 0.000 0.295 33 T C -0.226 174.414 174.700 -0.101 0.000 0.987 33 T CA -0.211 61.858 62.100 -0.050 0.000 1.109 33 T CB 1.076 69.911 68.868 -0.055 0.000 0.932 33 T HN 0.352 nan 8.240 nan 0.000 0.518 34 V N 3.540 123.342 119.914 -0.187 0.000 2.555 34 V HA 0.522 4.641 4.120 -0.001 0.000 0.302 34 V C 0.305 176.241 176.094 -0.263 0.000 1.038 34 V CA -0.759 61.367 62.300 -0.290 0.000 0.887 34 V CB 2.123 33.642 31.823 -0.507 0.000 0.991 34 V HN 0.953 nan 8.190 nan 0.000 0.434 35 T N 3.955 118.373 114.554 -0.228 0.000 2.885 35 T HA 0.636 4.985 4.350 -0.001 0.000 0.285 35 T C -0.656 174.014 174.700 -0.050 0.000 1.019 35 T CA -0.712 61.316 62.100 -0.121 0.000 1.010 35 T CB 1.779 70.595 68.868 -0.087 0.000 1.022 35 T HN 0.596 nan 8.240 nan 0.000 0.466 36 K N 2.113 122.540 120.400 0.045 0.000 2.443 36 K HA 0.507 4.827 4.320 -0.001 0.000 0.252 36 K C -1.305 175.370 176.600 0.125 0.000 0.933 36 K CA -0.562 55.807 56.287 0.137 0.000 0.792 36 K CB 0.950 33.619 32.500 0.281 0.000 1.185 36 K HN 0.582 nan 8.250 nan 0.000 0.425 37 N N 2.692 121.431 118.700 0.065 0.000 2.321 37 N HA 0.457 5.196 4.740 -0.001 0.000 0.299 37 N C -1.693 173.782 175.510 -0.059 0.000 1.048 37 N CA -0.843 52.235 53.050 0.045 0.000 0.836 37 N CB 1.492 39.990 38.487 0.019 0.000 1.269 37 N HN 0.258 nan 8.380 nan 0.000 0.486 38 L N 1.997 123.173 121.223 -0.079 0.000 2.298 38 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 38 L C -1.114 175.691 176.870 -0.108 0.000 1.013 38 L CA -0.577 54.137 54.840 -0.210 0.000 0.824 38 L CB 0.776 42.560 42.059 -0.457 0.000 1.221 38 L HN 0.507 nan 8.230 nan 0.000 0.418 39 D N 5.323 125.667 120.400 -0.093 0.000 2.339 39 D HA 0.241 4.881 4.640 -0.001 0.000 0.241 39 D C -0.370 175.898 176.300 -0.052 0.000 1.183 39 D CA -0.187 53.780 54.000 -0.054 0.000 0.859 39 D CB 1.361 42.136 40.800 -0.042 0.000 1.067 39 D HN 0.260 nan 8.370 nan 0.000 0.484 40 L N 3.155 124.356 121.223 -0.037 0.000 2.360 40 L HA 0.030 4.369 4.340 -0.001 0.000 0.276 40 L C 1.558 178.413 176.870 -0.026 0.000 1.121 40 L CA 0.051 54.873 54.840 -0.030 0.000 0.845 40 L CB 1.274 43.322 42.059 -0.018 0.000 1.143 40 L HN 0.223 nan 8.230 nan 0.000 0.452 41 V N 1.994 121.892 119.914 -0.027 0.000 2.283 41 V HA -0.087 4.032 4.120 -0.001 0.000 0.243 41 V C 1.072 177.152 176.094 -0.024 0.000 1.039 41 V CA 1.101 63.387 62.300 -0.024 0.000 1.016 41 V CB -0.382 31.427 31.823 -0.024 0.000 0.650 41 V HN 0.897 nan 8.190 nan 0.000 0.449 42 N N 0.660 119.343 118.700 -0.028 0.000 2.414 42 N HA 0.027 4.766 4.740 -0.001 0.000 0.256 42 N C 1.202 176.697 175.510 -0.025 0.000 1.029 42 N CA 0.744 53.776 53.050 -0.030 0.000 0.948 42 N CB 1.616 40.078 38.487 -0.041 0.000 1.102 42 N HN 0.329 nan 8.380 nan 0.000 0.496 43 S N 2.951 118.639 115.700 -0.021 0.000 2.474 43 S HA -0.043 4.427 4.470 -0.001 0.000 0.235 43 S C 0.779 175.372 174.600 -0.013 0.000 0.997 43 S CA 0.546 58.738 58.200 -0.014 0.000 0.949 43 S CB -0.052 63.141 63.200 -0.012 0.000 0.766 43 S HN 0.559 nan 8.310 nan 0.000 0.517 44 N N 2.088 120.774 118.700 -0.022 0.000 2.322 44 N HA 0.345 5.085 4.740 -0.001 0.000 0.194 44 N C 0.373 175.867 175.510 -0.027 0.000 1.126 44 N CA 0.502 53.538 53.050 -0.024 0.000 0.845 44 N CB 0.171 38.637 38.487 -0.036 0.000 0.976 44 N HN 0.588 nan 8.380 nan 0.000 0.475 45 A N 0.758 123.565 122.820 -0.023 0.000 2.483 45 A HA 0.221 4.540 4.320 -0.001 0.000 0.238 45 A C 0.248 177.838 177.584 0.010 0.000 1.070 45 A CA -0.174 51.849 52.037 -0.023 0.000 0.770 45 A CB 0.174 19.163 19.000 -0.017 0.000 1.008 45 A HN 0.141 nan 8.150 nan 0.000 0.497 46 L N 2.152 123.383 121.223 0.012 0.000 2.417 46 L HA 0.231 4.570 4.340 -0.001 0.000 0.268 46 L C 0.260 177.277 176.870 0.244 0.000 1.158 46 L CA 0.225 55.130 54.840 0.109 0.000 0.819 46 L CB 0.617 42.720 42.059 0.072 0.000 1.112 46 L HN 0.457 nan 8.230 nan 0.000 0.458 47 I N 4.475 125.185 120.570 0.233 0.000 2.315 47 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 47 I C -2.143 174.053 176.117 0.132 0.000 1.006 47 I CA -2.379 59.026 61.300 0.176 0.000 1.265 47 I CB 1.020 39.105 38.000 0.141 0.000 1.387 47 I HN 0.358 nan 8.210 nan 0.000 0.475 48 P HA 0.118 nan 4.420 nan 0.000 0.275 48 P C -0.730 176.496 177.300 -0.123 0.000 1.228 48 P CA -0.552 62.293 63.100 -0.425 0.000 0.786 48 P CB 0.680 32.115 31.700 -0.441 0.000 0.927 49 N N 1.073 119.695 118.700 -0.129 0.000 2.416 49 N HA 0.194 4.933 4.740 -0.001 0.000 0.265 49 N C 0.238 175.763 175.510 0.025 0.000 1.195 49 N CA 0.743 53.778 53.050 -0.026 0.000 0.943 49 N CB -0.122 38.325 38.487 -0.066 0.000 1.115 49 N HN 0.421 nan 8.380 nan 0.000 0.481 50 T N 0.815 115.396 114.554 0.046 0.000 2.886 50 T HA 0.162 4.511 4.350 -0.001 0.000 0.330 50 T C -1.923 172.758 174.700 -0.032 0.000 1.488 50 T CA -0.765 61.333 62.100 -0.005 0.000 1.054 50 T CB 1.258 70.077 68.868 -0.081 0.000 1.348 50 T HN 0.183 nan 8.240 nan 0.000 0.489 51 D N 1.830 122.164 120.400 -0.111 0.000 2.193 51 D HA 0.523 5.162 4.640 -0.001 0.000 0.249 51 D C -0.704 175.425 176.300 -0.285 0.000 1.034 51 D CA 0.007 53.952 54.000 -0.091 0.000 0.902 51 D CB 0.884 41.641 40.800 -0.073 0.000 1.182 51 D HN 0.327 nan 8.370 nan 0.000 0.436 52 F N 0.350 120.294 119.950 -0.010 0.000 2.436 52 F HA 0.306 4.832 4.527 -0.001 0.000 0.340 52 F C 0.940 176.397 175.800 -0.573 0.000 1.113 52 F CA -0.444 57.431 58.000 -0.209 0.000 1.022 52 F CB 1.711 40.622 39.000 -0.148 0.000 1.128 52 F HN -0.093 nan 8.300 nan 0.000 0.466 53 T N 4.113 118.378 114.554 -0.482 0.000 2.824 53 T HA 0.598 4.947 4.350 -0.001 0.000 0.280 53 T C -1.000 173.241 174.700 -0.766 0.000 0.995 53 T CA -0.434 61.359 62.100 -0.511 0.000 1.009 53 T CB 0.508 69.249 68.868 -0.211 0.000 0.955 53 T HN 0.156 nan 8.240 nan 0.000 0.452 54 F N 1.961 121.931 119.950 0.032 0.000 2.520 54 F HA 0.616 5.142 4.527 -0.001 0.000 0.322 54 F C 0.309 176.289 175.800 0.300 0.000 1.103 54 F CA -1.169 56.882 58.000 0.086 0.000 0.926 54 F CB 1.710 40.751 39.000 0.068 0.000 1.154 54 F HN 0.288 nan 8.300 nan 0.000 0.453 55 K N 3.467 124.136 120.400 0.448 0.000 2.259 55 K HA 0.762 5.081 4.320 -0.001 0.000 0.252 55 K C -1.731 174.976 176.600 0.178 0.000 0.936 55 K CA -0.716 55.758 56.287 0.310 0.000 0.810 55 K CB 2.271 34.871 32.500 0.167 0.000 1.143 55 K HN 0.837 nan 8.250 nan 0.000 0.427 56 I N 3.614 124.123 120.570 -0.103 0.000 2.436 56 I HA 0.280 4.449 4.170 -0.001 0.000 0.289 56 I C -1.186 174.923 176.117 -0.014 0.000 1.010 56 I CA -0.249 60.896 61.300 -0.257 0.000 1.098 56 I CB 1.211 38.647 38.000 -0.940 0.000 1.266 56 I HN 0.803 nan 8.210 nan 0.000 0.434 57 E N 7.792 128.080 120.200 0.146 0.000 2.312 57 E HA 0.612 4.961 4.350 -0.001 0.000 0.267 57 E C -2.878 173.894 176.600 0.287 0.000 0.894 57 E CA -2.573 53.943 56.400 0.194 0.000 0.773 57 E CB 1.746 31.526 29.700 0.133 0.000 1.241 57 E HN 0.206 nan 8.360 nan 0.000 0.432 58 P HA -0.028 nan 4.420 nan 0.000 0.266 58 P C -0.659 176.669 177.300 0.046 0.000 1.195 58 P CA 0.073 63.178 63.100 0.009 0.000 0.768 58 P CB 0.377 32.079 31.700 0.003 0.000 0.838 59 D N 1.994 122.409 120.400 0.024 0.000 2.435 59 D HA -0.007 4.632 4.640 -0.001 0.000 0.230 59 D C 1.206 177.517 176.300 0.018 0.000 1.215 59 D CA 0.298 54.337 54.000 0.064 0.000 0.947 59 D CB -0.199 40.672 40.800 0.119 0.000 1.048 59 D HN 0.168 nan 8.370 nan 0.000 0.512 60 T N 1.294 115.861 114.554 0.022 0.000 2.977 60 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 60 T C 1.675 176.367 174.700 -0.014 0.000 1.105 60 T CA 2.031 64.137 62.100 0.009 0.000 1.116 60 T CB 0.014 68.894 68.868 0.021 0.000 0.878 60 T HN 0.487 nan 8.240 nan 0.000 0.509 61 T N -1.226 113.314 114.554 -0.022 0.000 3.081 61 T HA 0.276 4.625 4.350 -0.001 0.000 0.250 61 T C 0.655 175.301 174.700 -0.089 0.000 1.100 61 T CA -0.161 61.914 62.100 -0.042 0.000 1.038 61 T CB -0.157 68.693 68.868 -0.029 0.000 0.962 61 T HN 0.151 nan 8.240 nan 0.000 0.516 62 V N 3.141 122.980 119.914 -0.126 0.000 2.555 62 V HA 0.289 4.408 4.120 -0.001 0.000 0.286 62 V C -0.460 175.523 176.094 -0.185 0.000 1.044 62 V CA -0.833 61.332 62.300 -0.224 0.000 1.026 62 V CB 0.470 32.065 31.823 -0.381 0.000 0.981 62 V HN 0.472 nan 8.190 nan 0.000 0.480 63 N N 5.807 124.390 118.700 -0.195 0.000 2.419 63 N HA 0.225 4.964 4.740 -0.001 0.000 0.264 63 N C -0.452 174.928 175.510 -0.216 0.000 1.031 63 N CA -0.294 52.658 53.050 -0.164 0.000 0.951 63 N CB 1.180 39.588 38.487 -0.131 0.000 1.101 63 N HN 0.685 nan 8.380 nan 0.000 0.488 64 E N 1.845 121.919 120.200 -0.210 0.000 2.351 64 E HA -0.025 4.325 4.350 -0.001 0.000 0.266 64 E C -0.083 176.335 176.600 -0.305 0.000 1.031 64 E CA 0.175 56.383 56.400 -0.319 0.000 0.911 64 E CB 0.624 30.175 29.700 -0.249 0.000 0.986 64 E HN 0.592 nan 8.360 nan 0.000 0.446 65 D N 2.002 122.170 120.400 -0.385 0.000 2.720 65 D HA 0.154 4.793 4.640 -0.001 0.000 0.232 65 D C 1.272 177.378 176.300 -0.323 0.000 1.173 65 D CA -0.336 53.498 54.000 -0.277 0.000 1.082 65 D CB -0.578 40.103 40.800 -0.200 0.000 1.235 65 D HN 0.285 nan 8.370 nan 0.000 0.636 66 G N -0.792 107.893 108.800 -0.190 0.000 2.469 66 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 66 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 66 G C 1.082 175.902 174.900 -0.134 0.000 1.136 66 G CA 1.005 46.033 45.100 -0.120 0.000 0.759 66 G HN 0.462 nan 8.290 nan 0.000 0.562 67 N N -0.566 118.020 118.700 -0.190 0.000 2.445 67 N HA 0.111 4.850 4.740 -0.001 0.000 0.204 67 N C 0.295 175.709 175.510 -0.160 0.000 1.098 67 N CA 0.270 53.275 53.050 -0.075 0.000 0.859 67 N CB 0.559 39.046 38.487 0.000 0.000 1.249 67 N HN 0.289 nan 8.380 nan 0.000 0.462 68 K N 0.458 120.643 120.400 -0.359 0.000 2.159 68 K HA 0.435 4.754 4.320 -0.001 0.000 0.266 68 K C -1.000 175.218 176.600 -0.636 0.000 0.975 68 K CA -0.267 55.875 56.287 -0.242 0.000 0.865 68 K CB 1.388 33.758 32.500 -0.218 0.000 1.087 68 K HN -0.142 nan 8.250 nan 0.000 0.446 69 F N 0.913 120.745 119.950 -0.197 0.000 2.588 69 F HA 0.349 4.875 4.527 -0.001 0.000 0.314 69 F C 0.204 175.935 175.800 -0.115 0.000 1.069 69 F CA -1.197 56.631 58.000 -0.287 0.000 0.931 69 F CB 1.516 40.086 39.000 -0.716 0.000 1.260 69 F HN 0.139 nan 8.300 nan 0.000 0.465 70 K N 1.160 121.634 120.400 0.124 0.000 2.350 70 K HA 0.351 4.670 4.320 -0.001 0.000 0.279 70 K C 0.458 177.133 176.600 0.125 0.000 1.027 70 K CA -0.308 56.028 56.287 0.082 0.000 0.969 70 K CB 0.510 33.043 32.500 0.055 0.000 0.954 70 K HN 0.840 nan 8.250 nan 0.000 0.474 71 G N 1.256 109.978 108.800 -0.131 0.000 2.630 71 G HA2 0.097 4.056 3.960 -0.001 0.000 0.236 71 G HA3 0.097 4.056 3.960 -0.001 0.000 0.236 71 G C -0.255 174.648 174.900 0.005 0.000 1.248 71 G CA -0.650 44.183 45.100 -0.445 0.000 0.844 71 G HN 0.336 nan 8.290 nan 0.000 0.588 72 V N 1.464 121.527 119.914 0.249 0.000 2.407 72 V HA 0.502 4.621 4.120 -0.001 0.000 0.278 72 V C 1.008 177.249 176.094 0.246 0.000 1.037 72 V CA -0.529 61.875 62.300 0.173 0.000 0.900 72 V CB 0.918 32.704 31.823 -0.061 0.000 0.983 72 V HN 1.067 nan 8.190 nan 0.000 0.459 73 A N 5.665 128.570 122.820 0.141 0.000 2.546 73 A HA 0.377 4.696 4.320 -0.001 0.000 0.243 73 A C -0.239 177.367 177.584 0.038 0.000 1.063 73 A CA -0.050 52.059 52.037 0.120 0.000 0.757 73 A CB -0.211 18.828 19.000 0.064 0.000 0.991 73 A HN 0.683 nan 8.150 nan 0.000 0.503 74 L N 2.061 123.279 121.223 -0.008 0.000 2.436 74 L HA 0.153 4.492 4.340 -0.001 0.000 0.265 74 L C 1.798 178.626 176.870 -0.070 0.000 1.168 74 L CA 0.170 54.941 54.840 -0.115 0.000 0.815 74 L CB 0.300 42.208 42.059 -0.252 0.000 1.109 74 L HN 0.855 nan 8.230 nan 0.000 0.462 75 N N -0.112 118.543 118.700 -0.076 0.000 2.216 75 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 75 N C 0.398 175.890 175.510 -0.030 0.000 1.017 75 N CA 0.900 53.923 53.050 -0.046 0.000 0.861 75 N CB 0.284 38.743 38.487 -0.047 0.000 0.986 75 N HN 0.609 nan 8.380 nan 0.000 0.428 76 T N 2.192 116.725 114.554 -0.034 0.000 3.254 76 T HA 0.339 4.688 4.350 -0.001 0.000 0.385 76 T C -2.219 172.501 174.700 0.034 0.000 1.528 76 T CA -1.801 60.299 62.100 -0.000 0.000 1.212 76 T CB 0.900 69.767 68.868 -0.001 0.000 1.145 76 T HN 0.107 nan 8.240 nan 0.000 0.631 77 P HA 0.186 nan 4.420 nan 0.000 0.245 77 P C 0.061 177.475 177.300 0.190 0.000 1.212 77 P CA 0.202 63.332 63.100 0.049 0.000 0.774 77 P CB 0.189 31.906 31.700 0.027 0.000 0.999 78 M N -1.059 118.663 119.600 0.203 0.000 2.465 78 M HA 0.419 4.898 4.480 -0.001 0.000 0.316 78 M C -0.181 176.220 176.300 0.168 0.000 1.121 78 M CA -0.321 55.122 55.300 0.237 0.000 0.934 78 M CB 2.900 35.565 32.600 0.108 0.000 1.692 78 M HN -0.322 nan 8.290 nan 0.000 0.444 79 T N 2.006 116.623 114.554 0.105 0.000 2.901 79 T HA 0.677 5.027 4.350 -0.001 0.000 0.293 79 T C -1.533 173.187 174.700 0.034 0.000 1.084 79 T CA -0.695 61.370 62.100 -0.059 0.000 1.008 79 T CB 1.684 70.326 68.868 -0.376 0.000 1.170 79 T HN 0.676 nan 8.240 nan 0.000 0.509 80 K N 1.401 121.819 120.400 0.030 0.000 2.469 80 K HA 0.685 5.005 4.320 -0.001 0.000 0.254 80 K C -0.967 175.695 176.600 0.103 0.000 0.939 80 K CA -0.973 55.337 56.287 0.038 0.000 0.812 80 K CB 2.316 34.806 32.500 -0.017 0.000 1.301 80 K HN 0.511 nan 8.250 nan 0.000 0.433 81 V N -1.745 118.278 119.914 0.181 0.000 2.994 81 V HA 0.719 4.839 4.120 -0.001 0.000 0.318 81 V C -0.530 175.614 176.094 0.084 0.000 1.085 81 V CA -0.456 61.923 62.300 0.133 0.000 0.998 81 V CB 1.865 33.813 31.823 0.209 0.000 1.063 81 V HN 0.735 nan 8.190 nan 0.000 0.447 82 T N 2.281 116.809 114.554 -0.043 0.000 2.879 82 T HA 0.617 4.966 4.350 -0.001 0.000 0.290 82 T C -1.310 173.302 174.700 -0.147 0.000 0.993 82 T CA -0.033 62.050 62.100 -0.028 0.000 0.975 82 T CB 0.882 69.731 68.868 -0.032 0.000 0.981 82 T HN 0.626 nan 8.240 nan 0.000 0.439 83 Y N 1.913 122.265 120.300 0.086 0.000 2.387 83 Y HA 0.627 5.176 4.550 -0.001 0.000 0.330 83 Y C 1.205 177.123 175.900 0.030 0.000 1.133 83 Y CA -0.627 57.520 58.100 0.078 0.000 1.152 83 Y CB 1.731 40.268 38.460 0.128 0.000 1.215 83 Y HN 0.674 nan 8.280 nan 0.000 0.466 84 T N -2.546 112.110 114.554 0.171 0.000 2.906 84 T HA 0.312 4.661 4.350 -0.001 0.000 0.295 84 T C 0.341 175.103 174.700 0.103 0.000 1.075 84 T CA -1.016 61.139 62.100 0.093 0.000 1.005 84 T CB 1.257 70.153 68.868 0.047 0.000 1.136 84 T HN 0.677 nan 8.240 nan 0.000 0.498 85 N N 0.905 119.649 118.700 0.072 0.000 2.132 85 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 85 N C 1.952 177.515 175.510 0.088 0.000 1.015 85 N CA 1.474 54.581 53.050 0.096 0.000 0.864 85 N CB -0.210 38.335 38.487 0.096 0.000 1.006 85 N HN 0.785 nan 8.380 nan 0.000 0.430 86 S N 0.279 116.020 115.700 0.068 0.000 2.507 86 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 86 S C 1.113 175.751 174.600 0.063 0.000 0.988 86 S CA 0.797 59.030 58.200 0.056 0.000 0.944 86 S CB 0.049 63.272 63.200 0.039 0.000 0.762 86 S HN 0.181 nan 8.310 nan 0.000 0.526 87 D N 1.536 121.990 120.400 0.089 0.000 2.348 87 D HA 0.026 4.665 4.640 -0.001 0.000 0.216 87 D C 0.727 177.088 176.300 0.100 0.000 0.970 87 D CA 0.568 54.633 54.000 0.107 0.000 0.889 87 D CB -0.126 40.785 40.800 0.185 0.000 0.912 87 D HN 0.574 nan 8.370 nan 0.000 0.524 88 K N 0.014 120.468 120.400 0.090 0.000 2.448 88 K HA 0.145 4.464 4.320 -0.001 0.000 0.278 88 K C 1.073 177.704 176.600 0.052 0.000 1.009 88 K CA 0.883 57.213 56.287 0.071 0.000 0.995 88 K CB 0.415 32.954 32.500 0.065 0.000 0.917 88 K HN 0.115 nan 8.250 nan 0.000 0.481 89 G N 2.079 110.905 108.800 0.043 0.000 2.184 89 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.264 89 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.264 89 G C 0.305 175.225 174.900 0.034 0.000 0.975 89 G CA 0.160 45.279 45.100 0.033 0.000 0.642 89 G HN 0.974 nan 8.290 nan 0.000 0.536 90 G N -0.763 108.064 108.800 0.045 0.000 3.075 90 G HA2 0.707 4.667 3.960 -0.001 0.000 0.253 90 G HA3 0.707 4.667 3.960 -0.001 0.000 0.253 90 G C 0.225 175.156 174.900 0.052 0.000 1.353 90 G CA 0.685 45.811 45.100 0.043 0.000 1.051 90 G HN 1.329 nan 8.290 nan 0.000 0.553 91 S N -0.689 115.041 115.700 0.049 0.000 2.564 91 S HA 0.093 4.563 4.470 -0.001 0.000 0.278 91 S C 1.110 175.772 174.600 0.104 0.000 1.333 91 S CA -0.014 58.220 58.200 0.057 0.000 1.048 91 S CB 0.639 63.862 63.200 0.038 0.000 0.900 91 S HN 0.695 nan 8.310 nan 0.000 0.505 92 N N 2.627 121.398 118.700 0.118 0.000 2.314 92 N HA 0.085 4.824 4.740 -0.001 0.000 0.200 92 N C -0.467 175.197 175.510 0.256 0.000 1.135 92 N CA -0.239 52.934 53.050 0.206 0.000 0.835 92 N CB -0.040 38.511 38.487 0.107 0.000 0.989 92 N HN 0.383 nan 8.380 nan 0.000 0.478 93 T N 1.203 115.846 114.554 0.148 0.000 2.771 93 T HA 0.373 4.722 4.350 -0.001 0.000 0.281 93 T C -0.382 174.337 174.700 0.031 0.000 0.982 93 T CA -0.613 61.547 62.100 0.099 0.000 0.978 93 T CB 1.411 70.306 68.868 0.045 0.000 0.930 93 T HN -0.004 nan 8.240 nan 0.000 0.447 94 K N 2.359 122.765 120.400 0.011 0.000 2.328 94 K HA 0.694 5.013 4.320 -0.001 0.000 0.246 94 K C -0.108 176.474 176.600 -0.031 0.000 0.955 94 K CA -0.798 55.443 56.287 -0.076 0.000 0.817 94 K CB 2.145 34.508 32.500 -0.228 0.000 1.208 94 K HN 0.757 nan 8.250 nan 0.000 0.432 95 T N -2.098 112.426 114.554 -0.049 0.000 2.893 95 T HA 0.879 5.228 4.350 -0.001 0.000 0.291 95 T C -0.490 174.175 174.700 -0.058 0.000 1.028 95 T CA -0.793 61.272 62.100 -0.058 0.000 0.995 95 T CB 2.049 70.879 68.868 -0.062 0.000 1.051 95 T HN 0.598 nan 8.240 nan 0.000 0.470 96 A N 1.477 124.242 122.820 -0.091 0.000 2.552 96 A HA 0.903 5.222 4.320 -0.001 0.000 0.288 96 A C -1.205 176.267 177.584 -0.188 0.000 1.193 96 A CA -0.968 51.002 52.037 -0.112 0.000 0.713 96 A CB 1.462 20.424 19.000 -0.063 0.000 1.305 96 A HN 0.890 nan 8.150 nan 0.000 0.424 97 E N -0.491 119.571 120.200 -0.230 0.000 2.308 97 E HA 0.516 4.865 4.350 -0.001 0.000 0.275 97 E C -1.888 174.536 176.600 -0.293 0.000 0.890 97 E CA -0.343 55.937 56.400 -0.200 0.000 0.754 97 E CB 1.923 31.576 29.700 -0.079 0.000 1.207 97 E HN 0.416 nan 8.360 nan 0.000 0.426 98 F N 1.350 121.290 119.950 -0.016 0.000 2.397 98 F HA 0.308 4.834 4.527 -0.001 0.000 0.331 98 F C 0.371 176.116 175.800 -0.092 0.000 1.090 98 F CA -0.581 57.355 58.000 -0.107 0.000 1.065 98 F CB 0.994 39.895 39.000 -0.166 0.000 1.184 98 F HN 0.257 nan 8.300 nan 0.000 0.499 99 D N 1.807 122.196 120.400 -0.017 0.000 2.549 99 D HA 0.295 4.934 4.640 -0.001 0.000 0.251 99 D C -0.665 175.552 176.300 -0.137 0.000 1.153 99 D CA -0.381 53.621 54.000 0.004 0.000 0.861 99 D CB 0.537 41.337 40.800 -0.001 0.000 1.207 99 D HN 0.276 nan 8.370 nan 0.000 0.543 100 F N 1.597 121.562 119.950 0.026 0.000 2.641 100 F HA 0.094 4.620 4.527 -0.001 0.000 0.302 100 F C 2.337 178.154 175.800 0.027 0.000 1.098 100 F CA -0.106 57.907 58.000 0.021 0.000 1.318 100 F CB 0.239 39.281 39.000 0.071 0.000 1.035 100 F HN 0.358 nan 8.300 nan 0.000 0.551 101 S N -0.490 115.297 115.700 0.145 0.000 2.402 101 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 101 S C 1.463 176.084 174.600 0.035 0.000 1.021 101 S CA 1.136 59.388 58.200 0.087 0.000 0.974 101 S CB -0.294 62.935 63.200 0.049 0.000 0.800 101 S HN 0.480 nan 8.310 nan 0.000 0.484 102 E N 0.724 120.923 120.200 -0.002 0.000 2.444 102 E HA 0.252 4.601 4.350 -0.001 0.000 0.191 102 E C -0.847 175.695 176.600 -0.096 0.000 1.041 102 E CA -0.273 56.100 56.400 -0.043 0.000 0.883 102 E CB 0.729 30.401 29.700 -0.045 0.000 1.024 102 E HN 0.301 nan 8.360 nan 0.000 0.470 103 V N 1.704 121.540 119.914 -0.129 0.000 2.530 103 V HA 0.055 4.174 4.120 -0.001 0.000 0.282 103 V C 0.470 176.292 176.094 -0.453 0.000 1.048 103 V CA -0.081 62.020 62.300 -0.331 0.000 0.997 103 V CB 1.421 32.970 31.823 -0.456 0.000 0.987 103 V HN 0.068 nan 8.190 nan 0.000 0.477 104 T N 6.623 120.928 114.554 -0.416 0.000 2.723 104 T HA 0.444 4.793 4.350 -0.001 0.000 0.297 104 T C -0.439 173.980 174.700 -0.468 0.000 0.925 104 T CA 0.130 62.039 62.100 -0.318 0.000 1.030 104 T CB -0.268 68.503 68.868 -0.161 0.000 0.905 104 T HN 0.306 nan 8.240 nan 0.000 0.502 105 F N 2.192 122.059 119.950 -0.137 0.000 2.361 105 F HA 0.299 4.826 4.527 -0.001 0.000 0.364 105 F C 1.607 177.345 175.800 -0.104 0.000 1.120 105 F CA -1.256 56.602 58.000 -0.237 0.000 1.102 105 F CB 1.081 39.850 39.000 -0.385 0.000 1.183 105 F HN 0.628 nan 8.300 nan 0.000 0.476 106 E N 3.341 123.597 120.200 0.093 0.000 2.077 106 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 106 E C 0.131 176.800 176.600 0.115 0.000 0.989 106 E CA 1.183 57.634 56.400 0.085 0.000 0.800 106 E CB 0.321 30.058 29.700 0.063 0.000 0.746 106 E HN 0.682 nan 8.360 nan 0.000 0.452 107 K N -0.698 119.771 120.400 0.114 0.000 2.533 107 K HA 0.455 4.774 4.320 -0.001 0.000 0.272 107 K C -3.055 173.633 176.600 0.147 0.000 0.985 107 K CA -2.167 54.190 56.287 0.116 0.000 0.876 107 K CB 1.765 34.285 32.500 0.032 0.000 1.452 107 K HN -0.301 nan 8.250 nan 0.000 0.439 108 P HA 0.260 nan 4.420 nan 0.000 0.267 108 P C -0.349 177.079 177.300 0.213 0.000 1.200 108 P CA 0.382 63.606 63.100 0.206 0.000 0.772 108 P CB 0.770 32.609 31.700 0.230 0.000 0.855 109 G N -0.333 108.618 108.800 0.251 0.000 2.341 109 G HA2 0.279 4.238 3.960 -0.001 0.000 0.293 109 G HA3 0.279 4.238 3.960 -0.001 0.000 0.293 109 G C -1.893 173.123 174.900 0.194 0.000 1.298 109 G CA -0.664 44.601 45.100 0.275 0.000 0.868 109 G HN 0.355 nan 8.290 nan 0.000 0.540 110 V N 0.824 120.795 119.914 0.094 0.000 2.370 110 V HA 0.575 4.694 4.120 -0.001 0.000 0.283 110 V C -1.016 175.030 176.094 -0.080 0.000 1.023 110 V CA -0.575 61.656 62.300 -0.116 0.000 0.857 110 V CB 0.762 32.430 31.823 -0.258 0.000 0.985 110 V HN 0.556 nan 8.190 nan 0.000 0.443 111 Y N 3.982 124.191 120.300 -0.153 0.000 2.341 111 Y HA 0.618 5.167 4.550 -0.001 0.000 0.337 111 Y C -0.423 175.399 175.900 -0.130 0.000 1.014 111 Y CA -0.781 57.332 58.100 0.022 0.000 1.111 111 Y CB 1.501 40.031 38.460 0.116 0.000 1.194 111 Y HN 0.527 nan 8.280 nan 0.000 0.462 112 Y N 2.728 123.018 120.300 -0.017 0.000 2.352 112 Y HA 0.523 5.072 4.550 -0.001 0.000 0.339 112 Y C -0.917 174.887 175.900 -0.161 0.000 0.992 112 Y CA -1.128 56.968 58.100 -0.007 0.000 1.100 112 Y CB 1.033 39.480 38.460 -0.023 0.000 1.192 112 Y HN 0.508 nan 8.280 nan 0.000 0.458 113 Y N 0.773 121.236 120.300 0.271 0.000 2.634 113 Y HA 0.602 5.152 4.550 -0.001 0.000 0.340 113 Y C -0.503 175.522 175.900 0.208 0.000 1.058 113 Y CA -1.530 56.704 58.100 0.223 0.000 1.081 113 Y CB 2.070 40.656 38.460 0.211 0.000 1.295 113 Y HN 0.279 nan 8.280 nan 0.000 0.487 114 K N 0.999 121.612 120.400 0.355 0.000 2.316 114 K HA 0.736 5.055 4.320 -0.001 0.000 0.251 114 K C -1.698 175.065 176.600 0.273 0.000 0.934 114 K CA -0.927 55.537 56.287 0.294 0.000 0.802 114 K CB 2.628 35.267 32.500 0.232 0.000 1.171 114 K HN 0.304 nan 8.250 nan 0.000 0.426 115 V N 2.356 122.470 119.914 0.334 0.000 2.448 115 V HA 0.417 4.537 4.120 -0.001 0.000 0.295 115 V C -0.171 176.246 176.094 0.539 0.000 1.025 115 V CA -0.561 61.963 62.300 0.374 0.000 0.859 115 V CB 1.616 33.674 31.823 0.391 0.000 0.988 115 V HN 1.021 nan 8.190 nan 0.000 0.431 116 T N 0.711 115.537 114.554 0.453 0.000 2.887 116 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 116 T C -0.719 174.095 174.700 0.190 0.000 1.087 116 T CA -0.812 61.538 62.100 0.417 0.000 1.009 116 T CB 2.282 71.313 68.868 0.272 0.000 1.203 116 T HN 0.628 nan 8.240 nan 0.000 0.518 117 E N 0.672 120.835 120.200 -0.061 0.000 2.200 117 E HA 0.247 4.596 4.350 -0.001 0.000 0.283 117 E C -0.488 176.085 176.600 -0.045 0.000 1.015 117 E CA -0.564 55.725 56.400 -0.185 0.000 0.819 117 E CB 0.661 30.157 29.700 -0.339 0.000 1.081 117 E HN 0.468 nan 8.360 nan 0.000 0.397 118 E N 3.437 123.586 120.200 -0.085 0.000 2.283 118 E HA 0.224 4.574 4.350 -0.001 0.000 0.271 118 E C -0.538 175.986 176.600 -0.127 0.000 1.031 118 E CA -0.374 55.986 56.400 -0.067 0.000 0.868 118 E CB 1.503 31.172 29.700 -0.051 0.000 1.094 118 E HN 0.406 nan 8.360 nan 0.000 0.401 119 K N 2.875 123.176 120.400 -0.166 0.000 3.022 119 K HA 0.314 4.633 4.320 -0.001 0.000 0.178 119 K C 0.962 177.410 176.600 -0.252 0.000 1.089 119 K CA -0.061 56.028 56.287 -0.330 0.000 0.916 119 K CB 0.384 32.676 32.500 -0.346 0.000 1.159 119 K HN 0.394 nan 8.250 nan 0.000 0.592 120 I N 0.055 120.514 120.570 -0.184 0.000 2.162 120 I HA -0.131 4.038 4.170 -0.001 0.000 0.238 120 I C 0.167 176.211 176.117 -0.121 0.000 1.076 120 I CA 1.264 62.490 61.300 -0.124 0.000 1.353 120 I CB 0.247 38.199 38.000 -0.081 0.000 1.063 120 I HN 0.249 nan 8.210 nan 0.000 0.408 121 D N 2.308 122.637 120.400 -0.118 0.000 2.446 121 D HA 0.152 4.791 4.640 -0.001 0.000 0.251 121 D C -0.498 175.752 176.300 -0.084 0.000 1.137 121 D CA -0.300 53.658 54.000 -0.070 0.000 0.890 121 D CB 1.046 41.837 40.800 -0.014 0.000 1.071 121 D HN 0.280 nan 8.370 nan 0.000 0.528 122 K N 0.139 120.462 120.400 -0.128 0.000 2.379 122 K HA 0.257 4.576 4.320 -0.001 0.000 0.284 122 K C -0.117 176.495 176.600 0.021 0.000 1.044 122 K CA -0.504 55.710 56.287 -0.122 0.000 0.974 122 K CB 0.899 33.304 32.500 -0.158 0.000 0.962 122 K HN -0.066 nan 8.250 nan 0.000 0.474 123 V N 5.794 125.748 119.914 0.066 0.000 2.521 123 V HA 0.090 4.209 4.120 -0.001 0.000 0.286 123 V C -1.698 174.299 176.094 -0.160 0.000 1.034 123 V CA -1.556 60.593 62.300 -0.252 0.000 1.045 123 V CB 0.278 31.887 31.823 -0.356 0.000 0.974 123 V HN 0.894 nan 8.190 nan 0.000 0.480 124 P HA 0.050 nan 4.420 nan 0.000 0.260 124 P C 0.944 178.202 177.300 -0.071 0.000 1.172 124 P CA 1.405 64.445 63.100 -0.100 0.000 0.760 124 P CB 0.490 32.140 31.700 -0.083 0.000 0.773 125 G N 1.598 110.386 108.800 -0.019 0.000 2.195 125 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 125 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 125 G C -0.098 174.787 174.900 -0.024 0.000 0.984 125 G CA -0.109 44.982 45.100 -0.014 0.000 0.633 125 G HN 0.554 nan 8.290 nan 0.000 0.525 126 V N 1.681 121.578 119.914 -0.029 0.000 2.398 126 V HA 0.653 4.772 4.120 -0.001 0.000 0.286 126 V C 0.436 176.486 176.094 -0.074 0.000 1.026 126 V CA -0.263 61.977 62.300 -0.101 0.000 0.868 126 V CB 1.722 33.422 31.823 -0.205 0.000 0.982 126 V HN 0.287 nan 8.190 nan 0.000 0.443 127 S N 4.296 119.940 115.700 -0.094 0.000 2.475 127 S HA 0.607 5.077 4.470 -0.001 0.000 0.281 127 S C -0.798 173.768 174.600 -0.056 0.000 1.198 127 S CA -0.274 57.932 58.200 0.010 0.000 1.063 127 S CB 0.361 63.571 63.200 0.016 0.000 0.972 127 S HN 0.511 nan 8.310 nan 0.000 0.486 128 Y N 1.406 121.768 120.300 0.102 0.000 2.352 128 Y HA 0.258 4.807 4.550 -0.001 0.000 0.326 128 Y C 0.717 176.694 175.900 0.129 0.000 1.166 128 Y CA -0.841 57.340 58.100 0.135 0.000 1.182 128 Y CB 0.637 39.176 38.460 0.133 0.000 1.216 128 Y HN 0.473 nan 8.280 nan 0.000 0.474 129 D N 0.892 121.465 120.400 0.288 0.000 2.348 129 D HA 0.008 4.647 4.640 -0.001 0.000 0.253 129 D C 0.552 177.054 176.300 0.337 0.000 1.161 129 D CA 0.398 54.582 54.000 0.308 0.000 0.876 129 D CB 1.419 42.483 40.800 0.440 0.000 1.160 129 D HN 0.663 nan 8.370 nan 0.000 0.459 130 T N 2.290 117.006 114.554 0.270 0.000 3.105 130 T HA 0.062 4.412 4.350 -0.001 0.000 0.253 130 T C 0.284 175.137 174.700 0.254 0.000 1.047 130 T CA -0.085 62.154 62.100 0.231 0.000 0.944 130 T CB -0.021 68.941 68.868 0.158 0.000 1.016 130 T HN 0.340 nan 8.240 nan 0.000 0.544 131 T N 2.073 116.819 114.554 0.321 0.000 2.946 131 T HA 0.181 4.530 4.350 -0.001 0.000 0.311 131 T C -0.023 174.893 174.700 0.361 0.000 1.063 131 T CA 0.203 62.452 62.100 0.248 0.000 1.139 131 T CB 0.847 69.795 68.868 0.135 0.000 0.994 131 T HN 0.225 nan 8.240 nan 0.000 0.547 132 S N 2.087 117.897 115.700 0.183 0.000 2.449 132 S HA 0.553 5.023 4.470 -0.001 0.000 0.310 132 S C -1.347 173.325 174.600 0.121 0.000 1.096 132 S CA -0.757 57.590 58.200 0.245 0.000 1.095 132 S CB 0.243 63.551 63.200 0.180 0.000 1.007 132 S HN 0.511 nan 8.310 nan 0.000 0.474 133 Y N 2.144 122.565 120.300 0.203 0.000 2.361 133 Y HA 0.390 4.940 4.550 -0.001 0.000 0.332 133 Y C 1.063 177.085 175.900 0.204 0.000 1.101 133 Y CA -0.483 57.714 58.100 0.161 0.000 1.137 133 Y CB 1.749 40.283 38.460 0.122 0.000 1.207 133 Y HN 0.469 nan 8.280 nan 0.000 0.463 134 T N 3.376 118.143 114.554 0.356 0.000 2.806 134 T HA 0.509 4.859 4.350 -0.001 0.000 0.290 134 T C -0.734 174.205 174.700 0.399 0.000 0.966 134 T CA -0.506 61.801 62.100 0.346 0.000 1.060 134 T CB 0.579 69.618 68.868 0.286 0.000 0.927 134 T HN 0.295 nan 8.240 nan 0.000 0.485 135 V N 4.387 124.513 119.914 0.354 0.000 2.487 135 V HA 0.368 4.488 4.120 -0.001 0.000 0.298 135 V C -0.389 175.830 176.094 0.208 0.000 1.028 135 V CA -0.857 61.614 62.300 0.285 0.000 0.860 135 V CB 1.897 33.867 31.823 0.245 0.000 0.991 135 V HN 0.825 nan 8.190 nan 0.000 0.427 136 Q N 3.297 123.147 119.800 0.085 0.000 2.325 136 Q HA 0.605 4.944 4.340 -0.001 0.000 0.262 136 Q C -1.135 174.791 176.000 -0.122 0.000 0.968 136 Q CA -0.613 55.072 55.803 -0.198 0.000 0.877 136 Q CB 2.615 31.207 28.738 -0.243 0.000 1.253 136 Q HN 0.568 nan 8.270 nan 0.000 0.448 137 V N 3.560 123.382 119.914 -0.153 0.000 2.350 137 V HA 0.163 4.282 4.120 -0.001 0.000 0.276 137 V C -0.190 175.776 176.094 -0.213 0.000 1.028 137 V CA -0.701 61.485 62.300 -0.189 0.000 0.860 137 V CB 0.684 32.354 31.823 -0.254 0.000 0.990 137 V HN 0.737 nan 8.190 nan 0.000 0.453 138 H N 3.851 122.872 119.070 -0.083 0.000 2.782 138 H HA 0.342 4.897 4.556 -0.001 0.000 0.285 138 H C -0.632 174.632 175.328 -0.107 0.000 1.093 138 H CA -0.272 55.773 56.048 -0.005 0.000 1.410 138 H CB 1.695 31.555 29.762 0.163 0.000 1.439 138 H HN 0.382 nan 8.280 nan 0.000 0.469 139 V N 6.872 126.756 119.914 -0.050 0.000 2.328 139 V HA 0.209 4.328 4.120 -0.001 0.000 0.278 139 V C 0.309 176.409 176.094 0.009 0.000 1.021 139 V CA -0.522 61.675 62.300 -0.171 0.000 0.838 139 V CB 1.125 32.676 31.823 -0.453 0.000 0.999 139 V HN 0.517 nan 8.190 nan 0.000 0.447 140 L N 3.280 124.501 121.223 -0.004 0.000 2.331 140 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 140 L C 0.008 176.934 176.870 0.094 0.000 1.022 140 L CA -0.593 54.294 54.840 0.079 0.000 0.812 140 L CB 1.756 43.844 42.059 0.048 0.000 1.257 140 L HN 0.660 nan 8.230 nan 0.000 0.435 141 W N 4.096 125.403 121.300 0.012 0.000 2.322 141 W HA -0.005 4.654 4.660 -0.001 0.000 0.328 141 W C -0.412 176.107 176.519 -0.000 0.000 1.395 141 W CA 0.250 57.602 57.345 0.012 0.000 1.267 141 W CB 0.643 30.117 29.460 0.022 0.000 1.259 141 W HN 0.580 nan 8.180 nan 0.000 0.560 142 N N 4.938 123.237 118.700 -0.669 0.000 2.444 142 N HA -0.003 4.736 4.740 -0.001 0.000 0.262 142 N C 0.804 175.967 175.510 -0.579 0.000 0.974 142 N CA -0.049 52.729 53.050 -0.454 0.000 0.933 142 N CB 1.175 39.459 38.487 -0.338 0.000 1.137 142 N HN 0.466 nan 8.380 nan 0.000 0.498 143 E N 2.923 122.999 120.200 -0.206 0.000 2.072 143 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 143 E C 0.826 177.385 176.600 -0.069 0.000 0.985 143 E CA 1.352 57.735 56.400 -0.028 0.000 0.801 143 E CB 0.331 30.097 29.700 0.110 0.000 0.750 143 E HN 0.709 nan 8.360 nan 0.000 0.452 144 E N 0.907 121.053 120.200 -0.089 0.000 2.023 144 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 144 E C 2.096 178.632 176.600 -0.107 0.000 1.003 144 E CA 1.170 57.526 56.400 -0.074 0.000 0.809 144 E CB -0.162 29.498 29.700 -0.067 0.000 0.755 144 E HN 0.276 nan 8.360 nan 0.000 0.449 145 Q N 0.192 119.889 119.800 -0.172 0.000 2.435 145 Q HA -0.032 4.307 4.340 -0.001 0.000 0.207 145 Q C -0.144 175.709 176.000 -0.244 0.000 0.956 145 Q CA 0.133 55.826 55.803 -0.183 0.000 0.917 145 Q CB 0.321 28.947 28.738 -0.186 0.000 0.997 145 Q HN 0.190 nan 8.270 nan 0.000 0.497 146 Q N 0.769 120.365 119.800 -0.339 0.000 2.451 146 Q HA -0.199 4.140 4.340 -0.001 0.000 0.305 146 Q C -0.733 174.843 176.000 -0.705 0.000 1.345 146 Q CA 1.309 56.886 55.803 -0.377 0.000 0.854 146 Q CB -1.503 27.225 28.738 -0.016 0.000 1.162 146 Q HN 0.582 nan 8.270 nan 0.000 0.440 147 K N -3.170 116.497 120.400 -1.222 0.000 2.658 147 K HA 0.628 4.947 4.320 -0.001 0.000 0.293 147 K C -3.376 172.790 176.600 -0.724 0.000 1.026 147 K CA -1.944 53.801 56.287 -0.904 0.000 0.871 147 K CB 1.419 33.735 32.500 -0.307 0.000 1.524 147 K HN -0.281 nan 8.250 nan 0.000 0.400 148 P HA 0.223 nan 4.420 nan 0.000 0.276 148 P C -1.088 176.177 177.300 -0.059 0.000 1.230 148 P CA -0.467 62.618 63.100 -0.025 0.000 0.776 148 P CB 0.976 32.762 31.700 0.143 0.000 0.888 149 V N 2.662 122.518 119.914 -0.096 0.000 2.686 149 V HA 0.533 4.652 4.120 -0.001 0.000 0.306 149 V C 0.047 176.060 176.094 -0.134 0.000 1.065 149 V CA -1.192 61.059 62.300 -0.081 0.000 0.894 149 V CB 1.930 33.675 31.823 -0.129 0.000 1.004 149 V HN 0.612 nan 8.190 nan 0.000 0.424 150 A N 3.177 125.934 122.820 -0.105 0.000 2.526 150 A HA 0.375 4.694 4.320 -0.001 0.000 0.267 150 A C 1.055 178.524 177.584 -0.191 0.000 1.095 150 A CA 0.769 52.688 52.037 -0.197 0.000 0.775 150 A CB -0.123 18.851 19.000 -0.043 0.000 1.036 150 A HN 0.949 nan 8.150 nan 0.000 0.510 151 T N 1.709 116.105 114.554 -0.263 0.000 3.056 151 T HA 0.237 4.586 4.350 -0.001 0.000 0.241 151 T C -0.277 174.066 174.700 -0.596 0.000 1.006 151 T CA 0.974 62.794 62.100 -0.466 0.000 1.115 151 T CB -0.003 68.493 68.868 -0.620 0.000 0.939 151 T HN 0.606 nan 8.240 nan 0.000 0.462 152 Y N 0.048 120.324 120.300 -0.040 0.000 2.492 152 Y HA 0.671 5.220 4.550 -0.001 0.000 0.346 152 Y C -0.741 175.140 175.900 -0.031 0.000 0.997 152 Y CA -1.384 56.686 58.100 -0.050 0.000 1.025 152 Y CB 1.620 40.017 38.460 -0.105 0.000 1.263 152 Y HN -0.056 nan 8.280 nan 0.000 0.454 153 I N 3.370 123.994 120.570 0.090 0.000 2.465 153 I HA 0.622 4.791 4.170 -0.001 0.000 0.291 153 I C -1.181 174.951 176.117 0.024 0.000 1.014 153 I CA -1.044 60.252 61.300 -0.007 0.000 1.093 153 I CB 1.952 39.852 38.000 -0.167 0.000 1.267 153 I HN 0.266 nan 8.210 nan 0.000 0.431 154 V N 3.965 123.906 119.914 0.045 0.000 2.638 154 V HA 0.727 4.846 4.120 -0.001 0.000 0.306 154 V C 0.226 176.304 176.094 -0.027 0.000 1.052 154 V CA -0.602 61.681 62.300 -0.029 0.000 0.885 154 V CB 1.772 33.595 31.823 -0.000 0.000 0.999 154 V HN 0.879 nan 8.190 nan 0.000 0.424 155 G N 2.296 111.018 108.800 -0.130 0.000 2.400 155 G HA2 0.701 4.660 3.960 -0.001 0.000 0.333 155 G HA3 0.701 4.660 3.960 -0.001 0.000 0.333 155 G C -1.783 173.020 174.900 -0.163 0.000 1.143 155 G CA -0.427 44.671 45.100 -0.003 0.000 0.914 155 G HN 0.508 nan 8.290 nan 0.000 0.480 156 Y N 0.011 120.442 120.300 0.218 0.000 2.406 156 Y HA 0.493 5.043 4.550 -0.001 0.000 0.340 156 Y C 0.232 176.160 175.900 0.046 0.000 0.975 156 Y CA -0.897 57.282 58.100 0.132 0.000 1.056 156 Y CB 2.885 41.402 38.460 0.095 0.000 1.210 156 Y HN 0.433 nan 8.280 nan 0.000 0.448 157 K N 2.919 123.341 120.400 0.038 0.000 2.394 157 K HA 0.312 4.631 4.320 -0.001 0.000 0.260 157 K C -0.585 175.956 176.600 -0.097 0.000 0.967 157 K CA -0.372 55.758 56.287 -0.261 0.000 0.855 157 K CB 0.672 32.828 32.500 -0.574 0.000 1.101 157 K HN 0.853 nan 8.250 nan 0.000 0.433 158 E N 2.635 122.789 120.200 -0.077 0.000 2.269 158 E HA -0.276 4.073 4.350 -0.001 0.000 0.223 158 E C 0.488 177.090 176.600 0.003 0.000 1.244 158 E CA 0.871 57.249 56.400 -0.035 0.000 0.713 158 E CB -1.349 28.320 29.700 -0.053 0.000 1.178 158 E HN 1.159 nan 8.360 nan 0.000 0.370 159 G N -1.063 107.761 108.800 0.041 0.000 2.175 159 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.244 159 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.244 159 G C 0.172 175.146 174.900 0.123 0.000 0.982 159 G CA 0.152 45.289 45.100 0.062 0.000 0.641 159 G HN 0.452 nan 8.290 nan 0.000 0.527 160 S N 0.060 115.839 115.700 0.131 0.000 2.473 160 S HA 0.572 5.041 4.470 -0.001 0.000 0.307 160 S C 0.055 174.730 174.600 0.125 0.000 1.094 160 S CA -0.599 57.670 58.200 0.115 0.000 1.070 160 S CB 1.270 64.494 63.200 0.040 0.000 1.019 160 S HN 0.419 nan 8.310 nan 0.000 0.480 161 K N 4.208 124.639 120.400 0.052 0.000 2.338 161 K HA 0.400 4.719 4.320 -0.001 0.000 0.290 161 K C -0.488 176.028 176.600 -0.139 0.000 1.069 161 K CA -0.202 55.946 56.287 -0.233 0.000 0.941 161 K CB -0.092 32.224 32.500 -0.307 0.000 1.023 161 K HN 0.496 nan 8.250 nan 0.000 0.477 162 V N 1.618 121.467 119.914 -0.109 0.000 3.114 162 V HA 0.584 4.703 4.120 -0.001 0.000 0.308 162 V C -2.843 173.231 176.094 -0.034 0.000 1.168 162 V CA -2.483 59.797 62.300 -0.033 0.000 1.015 162 V CB 1.314 33.158 31.823 0.035 0.000 1.050 162 V HN 0.585 nan 8.190 nan 0.000 0.433 163 P HA 0.376 nan 4.420 nan 0.000 0.269 163 P C -0.260 176.937 177.300 -0.172 0.000 1.215 163 P CA -0.074 62.967 63.100 -0.098 0.000 0.780 163 P CB 0.279 31.928 31.700 -0.085 0.000 0.898 164 I N 2.355 122.724 120.570 -0.334 0.000 2.436 164 I HA 0.122 4.292 4.170 -0.001 0.000 0.289 164 I C 0.596 176.393 176.117 -0.532 0.000 1.083 164 I CA 0.501 61.345 61.300 -0.760 0.000 1.372 164 I CB -0.130 37.445 38.000 -0.710 0.000 1.408 164 I HN 0.344 nan 8.210 nan 0.000 0.516 165 Q N 5.991 125.460 119.800 -0.553 0.000 2.275 165 Q HA 0.479 4.818 4.340 -0.001 0.000 0.258 165 Q C -1.655 174.164 176.000 -0.302 0.000 0.960 165 Q CA -0.438 55.209 55.803 -0.261 0.000 0.801 165 Q CB 1.921 30.596 28.738 -0.105 0.000 1.302 165 Q HN 0.447 nan 8.270 nan 0.000 0.433 166 F N 1.621 121.568 119.950 -0.005 0.000 2.458 166 F HA 0.602 5.128 4.527 -0.001 0.000 0.330 166 F C 0.035 175.844 175.800 0.016 0.000 1.082 166 F CA -0.565 57.488 58.000 0.087 0.000 0.995 166 F CB 1.665 40.781 39.000 0.192 0.000 1.170 166 F HN 0.177 nan 8.300 nan 0.000 0.478 167 K N 1.886 122.405 120.400 0.198 0.000 2.482 167 K HA 0.838 5.157 4.320 -0.001 0.000 0.251 167 K C -1.275 175.312 176.600 -0.022 0.000 0.936 167 K CA -0.940 55.372 56.287 0.041 0.000 0.791 167 K CB 2.529 35.046 32.500 0.028 0.000 1.213 167 K HN 0.676 nan 8.250 nan 0.000 0.428 168 A N 1.155 123.883 122.820 -0.155 0.000 2.423 168 A HA 0.725 5.044 4.320 -0.001 0.000 0.304 168 A C -0.716 176.779 177.584 -0.150 0.000 1.104 168 A CA -0.719 51.199 52.037 -0.198 0.000 0.757 168 A CB 1.463 20.216 19.000 -0.412 0.000 1.313 168 A HN 0.668 nan 8.150 nan 0.000 0.423 169 S N 0.217 115.850 115.700 -0.112 0.000 2.501 169 S HA 0.693 5.162 4.470 -0.001 0.000 0.301 169 S C -0.936 173.614 174.600 -0.084 0.000 1.096 169 S CA -0.570 57.581 58.200 -0.082 0.000 1.063 169 S CB 1.349 64.522 63.200 -0.045 0.000 1.042 169 S HN 1.370 nan 8.310 nan 0.000 0.494 170 L N 2.490 123.671 121.223 -0.070 0.000 2.316 170 L HA 0.616 4.955 4.340 -0.001 0.000 0.280 170 L C -1.020 175.829 176.870 -0.035 0.000 1.006 170 L CA -0.145 54.663 54.840 -0.053 0.000 0.836 170 L CB 1.122 43.150 42.059 -0.052 0.000 1.221 170 L HN 0.795 nan 8.230 nan 0.000 0.418 171 D N 2.070 122.453 120.400 -0.028 0.000 2.193 171 D HA 0.641 5.281 4.640 -0.001 0.000 0.249 171 D C -0.542 175.740 176.300 -0.029 0.000 1.034 171 D CA 0.153 54.138 54.000 -0.026 0.000 0.902 171 D CB 1.870 42.658 40.800 -0.019 0.000 1.182 171 D HN 0.689 nan 8.370 nan 0.000 0.436 172 S N 0.899 116.575 115.700 -0.040 0.000 2.841 172 S HA 0.787 5.256 4.470 -0.001 0.000 0.318 172 S C -0.053 174.511 174.600 -0.059 0.000 1.127 172 S CA -0.672 57.492 58.200 -0.061 0.000 0.883 172 S CB 2.129 65.280 63.200 -0.082 0.000 1.271 172 S HN 0.435 nan 8.310 nan 0.000 0.567 173 T N 0.028 114.535 114.554 -0.078 0.000 2.654 173 T HA 0.780 5.129 4.350 -0.001 0.000 0.289 173 T C -1.455 173.188 174.700 -0.094 0.000 1.062 173 T CA -0.056 62.003 62.100 -0.070 0.000 1.041 173 T CB 1.303 70.141 68.868 -0.051 0.000 1.417 173 T HN 1.216 nan 8.240 nan 0.000 0.510 174 T N 0.401 114.901 114.554 -0.089 0.000 2.906 174 T HA 0.751 5.101 4.350 -0.001 0.000 0.295 174 T C -1.543 173.083 174.700 -0.123 0.000 1.061 174 T CA -0.797 61.236 62.100 -0.112 0.000 1.000 174 T CB 1.528 70.341 68.868 -0.092 0.000 1.103 174 T HN 0.550 nan 8.240 nan 0.000 0.486 175 L N 1.666 122.787 121.223 -0.169 0.000 2.356 175 L HA 0.755 5.095 4.340 -0.001 0.000 0.277 175 L C -0.674 176.108 176.870 -0.147 0.000 0.996 175 L CA -0.036 54.700 54.840 -0.174 0.000 0.822 175 L CB 2.163 44.025 42.059 -0.329 0.000 1.256 175 L HN 0.945 nan 8.230 nan 0.000 0.413 176 T N 4.429 118.929 114.554 -0.089 0.000 2.797 176 T HA 0.675 5.025 4.350 -0.001 0.000 0.279 176 T C -0.785 173.894 174.700 -0.036 0.000 0.991 176 T CA -0.400 61.653 62.100 -0.079 0.000 0.979 176 T CB 1.540 70.376 68.868 -0.052 0.000 0.943 176 T HN 0.374 nan 8.240 nan 0.000 0.444 177 V N 4.226 124.104 119.914 -0.061 0.000 2.448 177 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 177 V C -0.144 175.934 176.094 -0.027 0.000 1.025 177 V CA -0.854 61.451 62.300 0.009 0.000 0.859 177 V CB 1.663 33.488 31.823 0.003 0.000 0.988 177 V HN 0.747 nan 8.190 nan 0.000 0.431 178 K N 2.744 123.168 120.400 0.040 0.000 2.385 178 K HA 0.726 5.045 4.320 -0.001 0.000 0.248 178 K C -1.049 175.587 176.600 0.059 0.000 0.955 178 K CA -1.099 55.199 56.287 0.018 0.000 0.816 178 K CB 2.622 35.139 32.500 0.029 0.000 1.250 178 K HN 0.513 nan 8.250 nan 0.000 0.434 179 K N 1.691 122.106 120.400 0.025 0.000 2.270 179 K HA 0.345 4.664 4.320 -0.001 0.000 0.255 179 K C -1.433 175.172 176.600 0.008 0.000 0.936 179 K CA -0.469 55.845 56.287 0.045 0.000 0.809 179 K CB 1.254 33.775 32.500 0.035 0.000 1.131 179 K HN 0.355 nan 8.250 nan 0.000 0.427 180 K N 2.568 122.958 120.400 -0.017 0.000 2.397 180 K HA 0.495 4.814 4.320 -0.001 0.000 0.253 180 K C -1.412 175.142 176.600 -0.076 0.000 0.932 180 K CA -1.038 55.235 56.287 -0.024 0.000 0.795 180 K CB 2.250 34.753 32.500 0.004 0.000 1.159 180 K HN 0.289 nan 8.250 nan 0.000 0.424 181 V N 2.097 121.987 119.914 -0.040 0.000 2.555 181 V HA 0.511 4.630 4.120 -0.001 0.000 0.302 181 V C -0.248 175.871 176.094 0.041 0.000 1.038 181 V CA -0.496 61.800 62.300 -0.006 0.000 0.887 181 V CB 1.636 33.496 31.823 0.062 0.000 0.991 181 V HN 1.005 nan 8.190 nan 0.000 0.434 182 S N 2.330 118.066 115.700 0.060 0.000 2.720 182 S HA 1.002 5.471 4.470 -0.001 0.000 0.287 182 S C -0.201 174.418 174.600 0.032 0.000 1.168 182 S CA -0.159 58.066 58.200 0.042 0.000 0.832 182 S CB 1.791 65.007 63.200 0.026 0.000 1.166 182 S HN 2.397 nan 8.310 nan 0.000 0.493 183 G N 0.151 108.955 108.800 0.007 0.000 2.699 183 G HA2 0.024 3.983 3.960 -0.001 0.000 0.686 183 G HA3 0.024 3.983 3.960 -0.001 0.000 0.686 183 G C 0.461 175.346 174.900 -0.025 0.000 1.301 183 G CA 0.373 45.456 45.100 -0.027 0.000 0.816 183 G HN 1.959 nan 8.290 nan 0.000 0.595 184 T N -1.973 112.566 114.554 -0.025 0.000 2.962 184 T HA 0.184 4.533 4.350 -0.001 0.000 0.270 184 T C 2.163 176.875 174.700 0.020 0.000 1.088 184 T CA 1.931 64.048 62.100 0.028 0.000 1.127 184 T CB 0.099 69.013 68.868 0.076 0.000 0.883 184 T HN 1.856 nan 8.240 nan 0.000 0.493 185 G N 0.692 109.346 108.800 -0.242 0.000 3.126 185 G HA2 0.453 4.412 3.960 -0.001 0.000 0.224 185 G HA3 0.453 4.412 3.960 -0.001 0.000 0.224 185 G C 0.689 175.397 174.900 -0.320 0.000 1.142 185 G CA -0.172 44.566 45.100 -0.603 0.000 0.759 185 G HN 0.717 nan 8.290 nan 0.000 0.550 186 G N 0.637 109.363 108.800 -0.124 0.000 2.313 186 G HA2 0.340 4.300 3.960 -0.001 0.000 0.250 186 G HA3 0.340 4.300 3.960 -0.001 0.000 0.250 186 G C -0.900 174.096 174.900 0.160 0.000 1.281 186 G CA -0.168 44.986 45.100 0.090 0.000 0.917 186 G HN 0.070 nan 8.290 nan 0.000 0.501 187 D N 1.692 122.252 120.400 0.267 0.000 2.313 187 D HA 0.241 4.880 4.640 -0.001 0.000 0.239 187 D C 1.235 177.648 176.300 0.189 0.000 1.142 187 D CA -0.680 53.433 54.000 0.189 0.000 0.847 187 D CB 1.027 41.920 40.800 0.155 0.000 1.082 187 D HN 0.179 nan 8.370 nan 0.000 0.480 188 R N 1.242 121.823 120.500 0.135 0.000 2.319 188 R HA 0.087 4.426 4.340 -0.001 0.000 0.204 188 R C 1.309 177.670 176.300 0.102 0.000 0.954 188 R CA 0.382 56.555 56.100 0.121 0.000 1.066 188 R CB 0.084 30.437 30.300 0.088 0.000 0.991 188 R HN 0.368 nan 8.270 nan 0.000 0.486 189 S N -1.828 113.921 115.700 0.083 0.000 2.666 189 S HA 0.164 4.633 4.470 -0.001 0.000 0.239 189 S C 0.450 175.056 174.600 0.011 0.000 1.031 189 S CA -0.637 57.593 58.200 0.050 0.000 1.015 189 S CB 0.271 63.493 63.200 0.036 0.000 0.981 189 S HN 0.078 nan 8.310 nan 0.000 0.547 190 K N 2.080 122.469 120.400 -0.019 0.000 2.368 190 K HA 0.102 4.422 4.320 -0.001 0.000 0.282 190 K C -1.237 175.231 176.600 -0.220 0.000 1.035 190 K CA -0.204 55.953 56.287 -0.218 0.000 0.973 190 K CB 0.261 32.476 32.500 -0.476 0.000 0.957 190 K HN 0.080 nan 8.250 nan 0.000 0.474 191 D N 4.599 124.864 120.400 -0.225 0.000 2.336 191 D HA 0.100 4.740 4.640 -0.001 0.000 0.249 191 D C -0.644 175.485 176.300 -0.286 0.000 1.213 191 D CA 0.087 54.022 54.000 -0.109 0.000 0.870 191 D CB 0.201 40.974 40.800 -0.045 0.000 1.076 191 D HN 0.281 nan 8.370 nan 0.000 0.483 192 F N 2.050 121.919 119.950 -0.135 0.000 2.404 192 F HA 0.182 4.709 4.527 -0.000 0.000 0.345 192 F C 1.388 177.093 175.800 -0.158 0.000 1.110 192 F CA -0.661 57.174 58.000 -0.274 0.000 1.130 192 F CB 0.682 39.463 39.000 -0.365 0.000 1.129 192 F HN 0.018 nan 8.300 nan 0.000 0.500 193 N N 3.254 121.943 118.700 -0.019 0.000 2.530 193 N HA 0.390 5.129 4.740 -0.001 0.000 0.277 193 N C -1.175 173.991 175.510 -0.573 0.000 1.168 193 N CA 0.073 53.025 53.050 -0.163 0.000 0.979 193 N CB 1.077 39.505 38.487 -0.098 0.000 1.141 193 N HN 0.352 nan 8.380 nan 0.000 0.459 194 F N -0.852 118.807 119.950 -0.485 0.000 2.601 194 F HA 0.507 5.033 4.527 -0.002 0.000 0.309 194 F C 0.626 176.077 175.800 -0.583 0.000 1.089 194 F CA -0.875 56.673 58.000 -0.752 0.000 0.940 194 F CB 2.277 40.282 39.000 -1.658 0.000 1.273 194 F HN 0.359 nan 8.300 nan 0.000 0.450 195 G N 1.896 110.622 108.800 -0.123 0.000 2.590 195 G HA2 0.602 4.561 3.960 -0.001 0.000 0.310 195 G HA3 0.602 4.561 3.960 -0.001 0.000 0.310 195 G C -2.396 172.629 174.900 0.209 0.000 1.347 195 G CA -0.665 44.427 45.100 -0.013 0.000 0.963 195 G HN 0.564 nan 8.290 nan 0.000 0.494 196 L N 1.771 123.206 121.223 0.354 0.000 2.305 196 L HA 0.756 5.095 4.340 -0.001 0.000 0.284 196 L C -0.244 176.763 176.870 0.228 0.000 1.013 196 L CA -0.272 54.788 54.840 0.366 0.000 0.819 196 L CB 1.963 44.282 42.059 0.433 0.000 1.227 196 L HN 0.346 nan 8.230 nan 0.000 0.417 197 T N 6.648 121.319 114.554 0.196 0.000 2.809 197 T HA 0.513 4.862 4.350 -0.001 0.000 0.296 197 T C -0.203 174.597 174.700 0.166 0.000 1.015 197 T CA -0.273 61.914 62.100 0.145 0.000 0.954 197 T CB 0.510 69.444 68.868 0.109 0.000 0.950 197 T HN 0.449 nan 8.240 nan 0.000 0.450 198 L N 3.785 125.081 121.223 0.121 0.000 2.276 198 L HA 0.456 4.795 4.340 -0.001 0.000 0.286 198 L C 0.591 177.525 176.870 0.107 0.000 1.061 198 L CA -0.953 53.958 54.840 0.119 0.000 0.807 198 L CB 0.640 42.721 42.059 0.035 0.000 1.177 198 L HN 0.260 nan 8.230 nan 0.000 0.429 199 K N 2.894 123.368 120.400 0.124 0.000 2.234 199 K HA 0.474 4.793 4.320 -0.001 0.000 0.282 199 K C 0.007 176.669 176.600 0.104 0.000 1.039 199 K CA -0.366 55.981 56.287 0.100 0.000 0.928 199 K CB 1.765 34.319 32.500 0.089 0.000 1.039 199 K HN 0.682 nan 8.250 nan 0.000 0.470 200 A N 3.676 126.550 122.820 0.090 0.000 2.520 200 A HA 0.076 4.395 4.320 -0.001 0.000 0.235 200 A C 0.406 178.044 177.584 0.091 0.000 1.065 200 A CA 0.115 52.210 52.037 0.096 0.000 0.764 200 A CB -0.255 18.785 19.000 0.067 0.000 1.002 200 A HN 0.952 nan 8.150 nan 0.000 0.502 201 N N -1.259 117.502 118.700 0.101 0.000 3.204 201 N HA 0.194 4.934 4.740 -0.001 0.000 0.285 201 N C 0.355 175.840 175.510 -0.042 0.000 1.536 201 N CA -0.123 52.957 53.050 0.049 0.000 0.832 201 N CB 0.281 38.839 38.487 0.118 0.000 1.645 201 N HN 0.615 nan 8.380 nan 0.000 0.586 202 Q N -1.056 118.621 119.800 -0.206 0.000 2.197 202 Q HA -0.221 4.118 4.340 -0.001 0.000 0.207 202 Q C 0.321 176.088 176.000 -0.388 0.000 0.984 202 Q CA 1.771 57.357 55.803 -0.362 0.000 0.869 202 Q CB -0.589 27.807 28.738 -0.570 0.000 0.906 202 Q HN 0.685 nan 8.270 nan 0.000 0.426 203 Y N -0.897 119.312 120.300 -0.151 0.000 2.397 203 Y HA 0.133 4.682 4.550 -0.001 0.000 0.292 203 Y C 0.050 175.527 175.900 -0.704 0.000 1.115 203 Y CA 0.113 57.957 58.100 -0.428 0.000 1.208 203 Y CB 0.407 38.579 38.460 -0.480 0.000 1.046 203 Y HN 0.052 nan 8.280 nan 0.000 0.552 204 Y N 0.434 120.818 120.300 0.140 0.000 2.327 204 Y HA 0.388 4.938 4.550 -0.001 0.000 0.325 204 Y C -0.135 175.796 175.900 0.052 0.000 0.999 204 Y CA -1.831 56.321 58.100 0.087 0.000 1.195 204 Y CB 1.028 39.537 38.460 0.082 0.000 1.132 204 Y HN -0.284 nan 8.280 nan 0.000 0.455 205 K N 1.609 122.091 120.400 0.138 0.000 2.138 205 K HA 0.659 4.979 4.320 -0.001 0.000 0.251 205 K C 0.249 176.902 176.600 0.088 0.000 1.015 205 K CA -0.623 55.714 56.287 0.083 0.000 0.917 205 K CB 0.700 33.229 32.500 0.047 0.000 1.021 205 K HN 0.771 nan 8.250 nan 0.000 0.485 206 A N 1.068 123.926 122.820 0.064 0.000 2.587 206 A HA 0.023 4.342 4.320 -0.001 0.000 0.233 206 A C 0.607 178.223 177.584 0.053 0.000 1.049 206 A CA 0.887 52.958 52.037 0.056 0.000 0.754 206 A CB -0.283 18.744 19.000 0.044 0.000 0.977 206 A HN 0.775 nan 8.150 nan 0.000 0.509 207 S N -0.584 115.146 115.700 0.051 0.000 2.427 207 S HA -0.122 4.348 4.470 -0.001 0.000 0.253 207 S C 0.352 174.978 174.600 0.043 0.000 1.246 207 S CA 1.247 59.474 58.200 0.045 0.000 1.421 207 S CB -1.329 61.896 63.200 0.041 0.000 1.769 207 S HN 0.929 nan 8.310 nan 0.000 0.620 208 E N 2.204 122.437 120.200 0.054 0.000 2.415 208 E HA 0.211 4.561 4.350 -0.001 0.000 0.262 208 E C 0.322 176.935 176.600 0.022 0.000 1.038 208 E CA 0.369 56.801 56.400 0.053 0.000 0.921 208 E CB 0.315 30.072 29.700 0.095 0.000 0.950 208 E HN 0.239 nan 8.360 nan 0.000 0.438 209 K N 1.317 121.720 120.400 0.004 0.000 2.159 209 K HA 0.372 4.692 4.320 -0.001 0.000 0.266 209 K C -0.015 176.546 176.600 -0.064 0.000 0.975 209 K CA -0.759 55.510 56.287 -0.030 0.000 0.865 209 K CB 1.645 34.132 32.500 -0.023 0.000 1.087 209 K HN 0.363 nan 8.250 nan 0.000 0.446 210 V N -0.583 119.263 119.914 -0.112 0.000 2.881 210 V HA 0.559 4.678 4.120 -0.001 0.000 0.316 210 V C 0.100 176.092 176.094 -0.169 0.000 1.070 210 V CA -1.219 60.992 62.300 -0.149 0.000 0.976 210 V CB 1.503 33.211 31.823 -0.191 0.000 1.038 210 V HN 0.657 nan 8.190 nan 0.000 0.446 211 M N 3.439 122.945 119.600 -0.157 0.000 2.180 211 M HA 0.563 5.042 4.480 -0.001 0.000 0.358 211 M C -0.742 175.439 176.300 -0.199 0.000 1.233 211 M CA 0.108 55.316 55.300 -0.153 0.000 1.114 211 M CB 1.118 33.653 32.600 -0.109 0.000 1.594 211 M HN 0.570 nan 8.290 nan 0.000 0.467 212 I N 2.448 122.888 120.570 -0.216 0.000 2.509 212 I HA 0.344 4.513 4.170 -0.001 0.000 0.293 212 I C -0.567 175.461 176.117 -0.149 0.000 1.020 212 I CA -0.625 60.531 61.300 -0.241 0.000 1.088 212 I CB 2.066 39.828 38.000 -0.398 0.000 1.267 212 I HN 0.655 nan 8.210 nan 0.000 0.430 213 E N 5.518 125.636 120.200 -0.136 0.000 2.176 213 E HA 0.325 4.674 4.350 -0.001 0.000 0.267 213 E C -0.984 175.563 176.600 -0.088 0.000 0.893 213 E CA -0.891 55.456 56.400 -0.088 0.000 0.761 213 E CB 2.680 32.334 29.700 -0.077 0.000 1.133 213 E HN 0.335 nan 8.360 nan 0.000 0.409 214 K N 2.423 122.794 120.400 -0.049 0.000 2.265 214 K HA 0.298 4.617 4.320 -0.001 0.000 0.267 214 K C -1.037 175.552 176.600 -0.018 0.000 0.994 214 K CA -0.288 55.977 56.287 -0.036 0.000 0.860 214 K CB 1.135 33.639 32.500 0.008 0.000 1.099 214 K HN 0.317 nan 8.250 nan 0.000 0.448 215 T N 3.176 117.716 114.554 -0.022 0.000 2.767 215 T HA 0.247 4.597 4.350 -0.001 0.000 0.284 215 T C -0.139 174.564 174.700 0.005 0.000 0.973 215 T CA -0.623 61.471 62.100 -0.010 0.000 0.996 215 T CB 1.316 70.174 68.868 -0.017 0.000 0.927 215 T HN 0.766 nan 8.240 nan 0.000 0.456 216 T N 0.641 115.203 114.554 0.013 0.000 2.938 216 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 216 T C -0.126 174.585 174.700 0.018 0.000 1.028 216 T CA -1.161 60.952 62.100 0.022 0.000 1.005 216 T CB 1.021 69.906 68.868 0.029 0.000 1.157 216 T HN 0.354 nan 8.240 nan 0.000 0.550 217 K N -0.117 120.297 120.400 0.023 0.000 2.355 217 K HA 0.455 4.774 4.320 -0.001 0.000 0.270 217 K C 1.140 177.750 176.600 0.017 0.000 1.003 217 K CA 0.770 57.069 56.287 0.020 0.000 0.957 217 K CB 0.453 32.967 32.500 0.024 0.000 0.939 217 K HN 1.057 nan 8.250 nan 0.000 0.482 218 G N 0.483 109.291 108.800 0.013 0.000 2.205 218 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.180 218 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.180 218 G C 0.604 175.509 174.900 0.009 0.000 1.004 218 G CA 0.100 45.207 45.100 0.012 0.000 0.670 218 G HN 1.068 nan 8.290 nan 0.000 0.496 219 G N -0.623 108.181 108.800 0.007 0.000 2.176 219 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.252 219 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.252 219 G C 0.264 175.166 174.900 0.003 0.000 1.024 219 G CA 1.151 46.253 45.100 0.004 0.000 0.755 219 G HN 0.934 nan 8.290 nan 0.000 0.507 220 Q N -0.495 119.307 119.800 0.004 0.000 2.199 220 Q HA 0.685 5.024 4.340 -0.001 0.000 0.232 220 Q C 0.777 176.777 176.000 0.000 0.000 0.969 220 Q CA 0.012 55.817 55.803 0.003 0.000 0.925 220 Q CB 1.208 29.950 28.738 0.005 0.000 1.198 220 Q HN 0.886 nan 8.270 nan 0.000 0.494 221 A N 2.759 125.578 122.820 -0.001 0.000 2.540 221 A HA 0.246 4.565 4.320 -0.001 0.000 0.239 221 A C -1.815 175.766 177.584 -0.004 0.000 1.061 221 A CA -0.714 51.321 52.037 -0.004 0.000 0.758 221 A CB -0.847 18.151 19.000 -0.004 0.000 0.991 221 A HN 0.370 nan 8.150 nan 0.000 0.502 222 P HA 0.189 nan 4.420 nan 0.000 0.267 222 P C -0.490 176.805 177.300 -0.008 0.000 1.200 222 P CA -0.151 62.941 63.100 -0.012 0.000 0.772 222 P CB 0.371 32.056 31.700 -0.025 0.000 0.855 223 V N 3.929 123.842 119.914 -0.001 0.000 2.488 223 V HA 0.065 4.184 4.120 -0.001 0.000 0.277 223 V C 0.761 176.855 176.094 -0.000 0.000 1.046 223 V CA -0.225 62.079 62.300 0.007 0.000 0.986 223 V CB 0.429 32.265 31.823 0.022 0.000 0.989 223 V HN 0.459 nan 8.190 nan 0.000 0.475 224 Q N 3.897 123.695 119.800 -0.003 0.000 2.279 224 Q HA 0.500 4.839 4.340 -0.001 0.000 0.256 224 Q C 0.287 176.288 176.000 0.002 0.000 0.937 224 Q CA -0.097 55.697 55.803 -0.014 0.000 0.933 224 Q CB 1.802 30.529 28.738 -0.018 0.000 1.189 224 Q HN 1.032 nan 8.270 nan 0.000 0.417 225 T N -0.923 113.625 114.554 -0.010 0.000 2.669 225 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 225 T C -0.550 174.110 174.700 -0.067 0.000 1.019 225 T CA -0.885 61.223 62.100 0.014 0.000 1.039 225 T CB 2.005 70.948 68.868 0.125 0.000 1.374 225 T HN 0.412 nan 8.240 nan 0.000 0.523 226 E N -0.678 119.483 120.200 -0.066 0.000 2.308 226 E HA 0.608 4.958 4.350 -0.001 0.000 0.275 226 E C -1.329 175.138 176.600 -0.222 0.000 0.890 226 E CA -1.173 55.138 56.400 -0.149 0.000 0.754 226 E CB 2.433 32.096 29.700 -0.060 0.000 1.207 226 E HN 0.936 nan 8.360 nan 0.000 0.426 227 A N 1.751 124.348 122.820 -0.372 0.000 2.324 227 A HA 0.622 4.941 4.320 -0.001 0.000 0.330 227 A C -0.408 177.118 177.584 -0.097 0.000 1.165 227 A CA -0.571 51.287 52.037 -0.300 0.000 0.813 227 A CB 1.257 19.947 19.000 -0.517 0.000 1.197 227 A HN 0.460 nan 8.150 nan 0.000 0.484 228 S N 1.371 117.076 115.700 0.008 0.000 2.525 228 S HA 0.408 4.877 4.470 -0.001 0.000 0.278 228 S C 0.198 174.813 174.600 0.025 0.000 1.234 228 S CA -0.283 57.930 58.200 0.021 0.000 1.058 228 S CB 0.561 63.791 63.200 0.051 0.000 0.983 228 S HN 0.552 nan 8.310 nan 0.000 0.495 229 I N 2.503 123.087 120.570 0.022 0.000 2.683 229 I HA -0.021 4.148 4.170 -0.001 0.000 0.286 229 I C 0.846 176.996 176.117 0.054 0.000 1.175 229 I CA 0.798 62.121 61.300 0.038 0.000 1.429 229 I CB 0.210 38.243 38.000 0.054 0.000 1.371 229 I HN 0.761 nan 8.210 nan 0.000 0.569 230 D N 2.595 123.032 120.400 0.061 0.000 2.876 230 D HA -0.223 4.416 4.640 -0.001 0.000 0.196 230 D C 0.031 176.366 176.300 0.059 0.000 1.014 230 D CA 1.217 55.254 54.000 0.061 0.000 1.012 230 D CB -0.498 40.336 40.800 0.057 0.000 1.080 230 D HN 0.658 nan 8.370 nan 0.000 0.438 231 Q N 0.264 120.102 119.800 0.063 0.000 2.330 231 Q HA 0.496 4.836 4.340 -0.001 0.000 0.269 231 Q C -0.824 175.216 176.000 0.067 0.000 1.022 231 Q CA -1.049 54.793 55.803 0.066 0.000 0.796 231 Q CB 1.274 30.057 28.738 0.075 0.000 1.271 231 Q HN 0.237 nan 8.270 nan 0.000 0.450 232 L N 4.687 125.926 121.223 0.027 0.000 2.601 232 L HA 0.019 4.358 4.340 -0.001 0.000 0.277 232 L C -1.412 175.385 176.870 -0.121 0.000 1.219 232 L CA 0.877 55.684 54.840 -0.056 0.000 0.915 232 L CB -0.044 41.928 42.059 -0.145 0.000 1.160 232 L HN 0.615 nan 8.230 nan 0.000 0.494 233 Y N 5.677 125.886 120.300 -0.153 0.000 2.331 233 Y HA 0.402 4.951 4.550 -0.001 0.000 0.338 233 Y C -0.337 175.546 175.900 -0.028 0.000 0.976 233 Y CA -0.575 57.492 58.100 -0.056 0.000 1.137 233 Y CB 0.377 38.867 38.460 0.049 0.000 1.172 233 Y HN 0.608 nan 8.280 nan 0.000 0.478 234 H N 7.927 126.765 119.070 -0.387 0.000 2.527 234 H HA 0.333 4.889 4.556 -0.000 0.000 0.321 234 H C -0.940 174.162 175.328 -0.376 0.000 1.087 234 H CA -0.122 55.754 56.048 -0.287 0.000 1.337 234 H CB 0.802 30.451 29.762 -0.188 0.000 1.440 234 H HN 0.675 nan 8.280 nan 0.000 0.490 235 F N -0.587 119.268 119.950 -0.159 0.000 2.643 235 F HA 0.558 5.084 4.527 -0.002 0.000 0.314 235 F C -0.494 175.377 175.800 0.119 0.000 1.096 235 F CA -1.250 56.706 58.000 -0.075 0.000 0.953 235 F CB 1.328 40.308 39.000 -0.033 0.000 1.345 235 F HN 0.357 nan 8.300 nan 0.000 0.468 236 T N 0.165 114.854 114.554 0.226 0.000 2.908 236 T HA 0.843 5.192 4.350 -0.001 0.000 0.290 236 T C -1.183 173.693 174.700 0.293 0.000 1.034 236 T CA -0.775 61.451 62.100 0.211 0.000 1.010 236 T CB 1.786 70.723 68.868 0.115 0.000 1.068 236 T HN 0.840 nan 8.240 nan 0.000 0.481 237 L N 1.548 122.981 121.223 0.349 0.000 2.431 237 L HA 0.560 4.899 4.340 -0.001 0.000 0.266 237 L C -0.123 176.931 176.870 0.306 0.000 0.978 237 L CA -1.061 53.937 54.840 0.263 0.000 0.822 237 L CB 2.558 44.693 42.059 0.126 0.000 1.310 237 L HN 0.674 nan 8.230 nan 0.000 0.409 238 K N 0.362 120.883 120.400 0.203 0.000 2.132 238 K HA 0.284 4.603 4.320 -0.001 0.000 0.241 238 K C -0.809 175.879 176.600 0.146 0.000 1.000 238 K CA -1.000 55.412 56.287 0.209 0.000 0.911 238 K CB 1.013 33.590 32.500 0.128 0.000 1.093 238 K HN 0.479 nan 8.250 nan 0.000 0.460 239 D N -0.178 120.299 120.400 0.129 0.000 2.583 239 D HA -0.001 4.638 4.640 -0.001 0.000 0.232 239 D C 0.901 177.232 176.300 0.052 0.000 1.128 239 D CA 2.185 56.224 54.000 0.064 0.000 0.859 239 D CB 0.118 40.960 40.800 0.070 0.000 1.169 239 D HN 0.670 nan 8.370 nan 0.000 0.481 240 G N 2.664 111.485 108.800 0.034 0.000 2.179 240 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 240 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 240 G C 0.193 175.108 174.900 0.025 0.000 0.977 240 G CA 0.413 45.530 45.100 0.028 0.000 0.641 240 G HN 0.600 nan 8.290 nan 0.000 0.533 241 E N 0.186 120.405 120.200 0.032 0.000 2.250 241 E HA 0.665 5.014 4.350 -0.001 0.000 0.269 241 E C 0.132 176.734 176.600 0.003 0.000 1.018 241 E CA 0.023 56.439 56.400 0.026 0.000 0.873 241 E CB 1.631 31.362 29.700 0.052 0.000 1.134 241 E HN 0.598 nan 8.360 nan 0.000 0.403 242 S N 0.256 115.947 115.700 -0.014 0.000 2.556 242 S HA 0.630 5.099 4.470 -0.001 0.000 0.271 242 S C -0.628 173.919 174.600 -0.089 0.000 1.135 242 S CA -1.009 57.160 58.200 -0.052 0.000 0.858 242 S CB 0.694 63.866 63.200 -0.047 0.000 1.114 242 S HN 0.539 nan 8.310 nan 0.000 0.468 243 I N -1.070 119.394 120.570 -0.176 0.000 2.648 243 I HA 0.777 4.946 4.170 -0.001 0.000 0.304 243 I C -0.595 175.389 176.117 -0.220 0.000 1.009 243 I CA -0.813 60.338 61.300 -0.249 0.000 1.114 243 I CB 1.716 39.418 38.000 -0.497 0.000 1.293 243 I HN 0.753 nan 8.210 nan 0.000 0.449 244 K N 4.166 124.447 120.400 -0.200 0.000 2.507 244 K HA 0.497 4.816 4.320 -0.001 0.000 0.251 244 K C -1.647 174.830 176.600 -0.205 0.000 0.943 244 K CA -0.690 55.490 56.287 -0.179 0.000 0.794 244 K CB 2.309 34.734 32.500 -0.125 0.000 1.188 244 K HN 0.657 nan 8.250 nan 0.000 0.428 245 V N 4.239 124.016 119.914 -0.229 0.000 2.405 245 V HA 0.031 4.150 4.120 -0.001 0.000 0.264 245 V C 1.446 177.431 176.094 -0.183 0.000 1.048 245 V CA 0.036 62.195 62.300 -0.235 0.000 0.966 245 V CB 0.461 32.120 31.823 -0.274 0.000 1.015 245 V HN 0.979 nan 8.190 nan 0.000 0.477 246 T N 0.027 114.486 114.554 -0.157 0.000 3.065 246 T HA 0.006 4.355 4.350 -0.001 0.000 0.252 246 T C 0.815 175.447 174.700 -0.114 0.000 1.099 246 T CA 0.516 62.544 62.100 -0.121 0.000 1.063 246 T CB -0.190 68.618 68.868 -0.100 0.000 0.948 246 T HN 0.678 nan 8.240 nan 0.000 0.506 247 N N 0.672 119.292 118.700 -0.133 0.000 2.588 247 N HA 0.191 4.930 4.740 -0.001 0.000 0.298 247 N C -0.676 174.735 175.510 -0.166 0.000 1.718 247 N CA -0.644 52.330 53.050 -0.128 0.000 0.888 247 N CB -0.364 38.059 38.487 -0.106 0.000 1.389 247 N HN 0.254 nan 8.380 nan 0.000 0.491 248 L N 1.600 122.714 121.223 -0.181 0.000 2.513 248 L HA 0.406 4.745 4.340 -0.001 0.000 0.272 248 L C -2.423 174.317 176.870 -0.217 0.000 1.187 248 L CA -0.997 53.714 54.840 -0.215 0.000 0.895 248 L CB 0.147 42.072 42.059 -0.223 0.000 1.147 248 L HN 0.099 nan 8.230 nan 0.000 0.483 249 P HA 0.098 nan 4.420 nan 0.000 0.272 249 P C -0.921 176.274 177.300 -0.175 0.000 1.223 249 P CA -0.356 62.525 63.100 -0.366 0.000 0.784 249 P CB 0.627 31.732 31.700 -0.990 0.000 0.923 250 V N 1.851 121.720 119.914 -0.076 0.000 2.686 250 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 250 V C 1.500 177.621 176.094 0.046 0.000 1.055 250 V CA 1.317 63.611 62.300 -0.009 0.000 1.050 250 V CB -0.124 31.698 31.823 -0.002 0.000 0.984 250 V HN 0.999 nan 8.190 nan 0.000 0.482 251 G N 3.339 112.180 108.800 0.069 0.000 2.131 251 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.223 251 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.223 251 G C -0.173 174.823 174.900 0.160 0.000 0.990 251 G CA -0.044 45.123 45.100 0.111 0.000 0.671 251 G HN 0.733 nan 8.290 nan 0.000 0.521 252 V N 1.467 121.467 119.914 0.142 0.000 2.427 252 V HA 0.465 4.584 4.120 -0.001 0.000 0.286 252 V C 0.038 176.257 176.094 0.208 0.000 1.034 252 V CA -0.920 61.477 62.300 0.163 0.000 0.893 252 V CB 1.648 33.523 31.823 0.087 0.000 0.982 252 V HN 0.258 nan 8.190 nan 0.000 0.452 253 D N 3.622 124.123 120.400 0.168 0.000 2.313 253 D HA 0.507 5.147 4.640 -0.001 0.000 0.247 253 D C -0.605 175.824 176.300 0.215 0.000 1.094 253 D CA 0.404 54.477 54.000 0.121 0.000 0.925 253 D CB 1.325 42.158 40.800 0.055 0.000 1.188 253 D HN 0.614 nan 8.370 nan 0.000 0.430 254 Y N -2.440 117.887 120.300 0.045 0.000 2.624 254 Y HA 0.618 5.167 4.550 -0.002 0.000 0.334 254 Y C -1.775 174.167 175.900 0.070 0.000 1.155 254 Y CA -1.174 56.959 58.100 0.055 0.000 1.046 254 Y CB 0.803 39.292 38.460 0.048 0.000 1.316 254 Y HN 0.095 nan 8.280 nan 0.000 0.457 255 V N 2.309 122.347 119.914 0.207 0.000 2.789 255 V HA 0.697 4.816 4.120 -0.001 0.000 0.311 255 V C -0.965 175.314 176.094 0.308 0.000 1.073 255 V CA -0.936 61.460 62.300 0.161 0.000 0.921 255 V CB 1.815 33.700 31.823 0.104 0.000 1.009 255 V HN 0.750 nan 8.190 nan 0.000 0.426 256 V N 2.682 122.810 119.914 0.356 0.000 2.448 256 V HA 0.666 4.785 4.120 -0.001 0.000 0.295 256 V C -0.075 176.293 176.094 0.457 0.000 1.025 256 V CA -0.262 62.306 62.300 0.447 0.000 0.859 256 V CB 1.948 34.126 31.823 0.592 0.000 0.988 256 V HN 0.971 nan 8.190 nan 0.000 0.431 257 T N 3.839 118.574 114.554 0.301 0.000 2.848 257 T HA 0.410 4.759 4.350 -0.001 0.000 0.285 257 T C -0.525 174.141 174.700 -0.057 0.000 0.995 257 T CA -0.475 61.737 62.100 0.186 0.000 0.970 257 T CB 1.956 70.877 68.868 0.089 0.000 0.976 257 T HN 0.799 nan 8.240 nan 0.000 0.441 258 E N 1.753 121.829 120.200 -0.207 0.000 2.283 258 E HA 0.244 4.593 4.350 -0.001 0.000 0.271 258 E C -0.589 175.807 176.600 -0.340 0.000 1.031 258 E CA -0.744 55.276 56.400 -0.633 0.000 0.868 258 E CB 0.725 29.997 29.700 -0.713 0.000 1.094 258 E HN 0.462 nan 8.360 nan 0.000 0.401 259 D N 1.799 121.948 120.400 -0.417 0.000 2.443 259 D HA -0.059 4.580 4.640 -0.001 0.000 0.234 259 D C -0.636 175.356 176.300 -0.513 0.000 1.172 259 D CA 0.485 54.203 54.000 -0.469 0.000 0.878 259 D CB 0.454 40.848 40.800 -0.677 0.000 1.204 259 D HN 0.304 nan 8.370 nan 0.000 0.453 260 D N 0.697 120.843 120.400 -0.423 0.000 2.339 260 D HA 0.001 4.640 4.640 -0.001 0.000 0.256 260 D C -0.558 175.496 176.300 -0.410 0.000 1.214 260 D CA 0.002 53.836 54.000 -0.276 0.000 0.877 260 D CB 0.100 40.813 40.800 -0.145 0.000 1.111 260 D HN 0.277 nan 8.370 nan 0.000 0.478 261 Y N 2.633 122.950 120.300 0.029 0.000 2.658 261 Y HA 0.236 4.785 4.550 -0.002 0.000 0.276 261 Y C 1.794 177.785 175.900 0.152 0.000 1.167 261 Y CA -0.384 57.768 58.100 0.087 0.000 1.230 261 Y CB 0.371 38.892 38.460 0.100 0.000 1.144 261 Y HN 0.361 nan 8.280 nan 0.000 0.529 262 K N -0.439 120.066 120.400 0.175 0.000 2.097 262 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 262 K C 2.024 178.689 176.600 0.109 0.000 1.049 262 K CA 1.453 57.821 56.287 0.135 0.000 0.933 262 K CB -0.060 32.485 32.500 0.075 0.000 0.717 262 K HN 0.136 nan 8.250 nan 0.000 0.442 263 S N 1.302 117.055 115.700 0.088 0.000 2.419 263 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 263 S C 1.048 175.707 174.600 0.098 0.000 1.019 263 S CA 1.230 59.472 58.200 0.069 0.000 0.982 263 S CB -0.112 63.113 63.200 0.043 0.000 0.789 263 S HN 0.358 nan 8.310 nan 0.000 0.490 264 E N 0.441 120.745 120.200 0.174 0.000 2.465 264 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 264 E C -0.297 176.349 176.600 0.077 0.000 1.028 264 E CA -0.213 56.297 56.400 0.184 0.000 0.899 264 E CB 0.290 30.189 29.700 0.331 0.000 1.032 264 E HN 0.069 nan 8.360 nan 0.000 0.468 265 K N -0.369 120.060 120.400 0.047 0.000 3.192 265 K HA -0.197 4.123 4.320 -0.001 0.000 0.278 265 K C -1.061 175.432 176.600 -0.179 0.000 1.164 265 K CA 0.866 57.113 56.287 -0.067 0.000 0.816 265 K CB -2.672 29.747 32.500 -0.133 0.000 1.256 265 K HN 0.281 nan 8.250 nan 0.000 0.497 266 Y N 0.816 121.156 120.300 0.067 0.000 2.334 266 Y HA 0.301 4.850 4.550 -0.001 0.000 0.328 266 Y C 1.421 177.367 175.900 0.076 0.000 1.130 266 Y CA -0.102 58.047 58.100 0.082 0.000 1.163 266 Y CB 1.365 39.929 38.460 0.173 0.000 1.207 266 Y HN 0.133 nan 8.280 nan 0.000 0.471 267 T N -0.715 113.956 114.554 0.197 0.000 2.824 267 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 267 T C -0.371 174.421 174.700 0.155 0.000 0.995 267 T CA -0.803 61.382 62.100 0.143 0.000 1.009 267 T CB 1.332 70.243 68.868 0.072 0.000 0.955 267 T HN 0.515 nan 8.240 nan 0.000 0.452 268 T N 3.945 118.579 114.554 0.133 0.000 2.829 268 T HA 0.580 4.929 4.350 -0.001 0.000 0.280 268 T C -0.565 174.182 174.700 0.079 0.000 0.999 268 T CA -0.859 61.317 62.100 0.127 0.000 0.983 268 T CB 0.987 69.961 68.868 0.177 0.000 0.968 268 T HN 0.685 nan 8.240 nan 0.000 0.446 269 N N 1.031 119.759 118.700 0.047 0.000 2.284 269 N HA 0.639 5.379 4.740 -0.001 0.000 0.289 269 N C -1.424 174.022 175.510 -0.107 0.000 1.179 269 N CA -0.499 52.541 53.050 -0.017 0.000 0.774 269 N CB 2.655 41.133 38.487 -0.014 0.000 1.548 269 N HN 0.261 nan 8.380 nan 0.000 0.473 270 V N 0.617 120.414 119.914 -0.195 0.000 2.604 270 V HA 0.389 4.509 4.120 -0.001 0.000 0.305 270 V C -0.216 175.747 176.094 -0.218 0.000 1.043 270 V CA -0.700 61.372 62.300 -0.380 0.000 0.888 270 V CB 2.062 33.551 31.823 -0.557 0.000 0.995 270 V HN 0.629 nan 8.190 nan 0.000 0.429 271 E N 2.573 122.656 120.200 -0.195 0.000 2.155 271 E HA 0.576 4.925 4.350 -0.001 0.000 0.264 271 E C -1.549 174.999 176.600 -0.087 0.000 0.886 271 E CA -0.421 55.917 56.400 -0.103 0.000 0.752 271 E CB 1.926 31.588 29.700 -0.063 0.000 1.133 271 E HN 0.522 nan 8.360 nan 0.000 0.414 272 V N 3.641 123.518 119.914 -0.062 0.000 2.333 272 V HA 0.264 4.383 4.120 -0.001 0.000 0.274 272 V C -0.152 175.937 176.094 -0.008 0.000 1.028 272 V CA -0.422 61.863 62.300 -0.026 0.000 0.851 272 V CB 1.371 33.178 31.823 -0.026 0.000 1.000 272 V HN 0.565 nan 8.190 nan 0.000 0.456 273 S N 7.732 123.437 115.700 0.008 0.000 2.532 273 S HA 0.497 4.966 4.470 -0.001 0.000 0.256 273 S C -2.470 172.139 174.600 0.016 0.000 1.298 273 S CA -1.328 56.876 58.200 0.007 0.000 1.166 273 S CB 0.905 64.107 63.200 0.003 0.000 1.022 273 S HN 0.594 nan 8.310 nan 0.000 0.480 274 P HA 0.219 nan 4.420 nan 0.000 0.279 274 P C 0.566 177.873 177.300 0.012 0.000 1.239 274 P CA -0.322 62.790 63.100 0.021 0.000 0.789 274 P CB 0.788 32.502 31.700 0.022 0.000 0.933 275 Q N 1.592 121.398 119.800 0.010 0.000 2.234 275 Q HA -0.154 4.186 4.340 -0.001 0.000 0.206 275 Q C 0.708 176.711 176.000 0.005 0.000 0.980 275 Q CA 1.687 57.493 55.803 0.005 0.000 0.869 275 Q CB -0.323 28.416 28.738 0.001 0.000 0.912 275 Q HN 0.646 nan 8.270 nan 0.000 0.436 276 D N -1.354 119.050 120.400 0.008 0.000 2.559 276 D HA 0.283 4.923 4.640 -0.001 0.000 0.234 276 D C 0.469 176.773 176.300 0.007 0.000 1.226 276 D CA 0.014 54.018 54.000 0.007 0.000 0.830 276 D CB 0.172 40.977 40.800 0.008 0.000 1.028 276 D HN 0.080 nan 8.370 nan 0.000 0.492 277 G N -0.919 107.884 108.800 0.006 0.000 2.619 277 G HA2 0.576 4.535 3.960 -0.001 0.000 0.305 277 G HA3 0.576 4.535 3.960 -0.001 0.000 0.305 277 G C -1.360 173.541 174.900 0.002 0.000 1.330 277 G CA -0.411 44.691 45.100 0.004 0.000 0.789 277 G HN 0.296 nan 8.290 nan 0.000 0.487 278 A N -0.855 121.965 122.820 -0.000 0.000 2.287 278 A HA 0.654 4.973 4.320 -0.001 0.000 0.273 278 A C 0.338 177.919 177.584 -0.004 0.000 1.091 278 A CA -0.305 51.731 52.037 -0.002 0.000 0.817 278 A CB 0.702 19.700 19.000 -0.003 0.000 1.069 278 A HN 1.261 nan 8.150 nan 0.000 0.492 279 V N 1.813 121.723 119.914 -0.007 0.000 2.521 279 V HA 0.105 4.224 4.120 -0.001 0.000 0.286 279 V C 0.694 176.779 176.094 -0.016 0.000 1.034 279 V CA 0.200 62.493 62.300 -0.011 0.000 1.045 279 V CB 0.533 32.348 31.823 -0.012 0.000 0.974 279 V HN 0.833 nan 8.190 nan 0.000 0.480 280 K N 5.148 125.536 120.400 -0.021 0.000 2.227 280 K HA 0.298 4.617 4.320 -0.001 0.000 0.280 280 K C -0.344 176.232 176.600 -0.039 0.000 1.041 280 K CA -0.470 55.800 56.287 -0.028 0.000 0.905 280 K CB 0.501 32.984 32.500 -0.029 0.000 1.068 280 K HN 0.715 nan 8.250 nan 0.000 0.470 281 N N 4.897 123.575 118.700 -0.037 0.000 2.400 281 N HA 0.387 5.127 4.740 -0.001 0.000 0.288 281 N C -0.870 174.612 175.510 -0.047 0.000 1.024 281 N CA -0.397 52.626 53.050 -0.045 0.000 0.894 281 N CB 1.485 39.953 38.487 -0.033 0.000 1.173 281 N HN 0.458 nan 8.380 nan 0.000 0.487 282 I N 1.218 121.749 120.570 -0.065 0.000 2.499 282 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 282 I C 0.153 176.240 176.117 -0.050 0.000 1.048 282 I CA -0.980 60.285 61.300 -0.058 0.000 1.062 282 I CB 1.913 39.867 38.000 -0.077 0.000 1.238 282 I HN 0.381 nan 8.210 nan 0.000 0.426 283 A N 4.574 127.379 122.820 -0.025 0.000 2.440 283 A HA 0.729 5.048 4.320 -0.001 0.000 0.251 283 A C 0.787 178.372 177.584 0.001 0.000 1.089 283 A CA 0.872 52.904 52.037 -0.009 0.000 0.779 283 A CB -0.078 18.922 19.000 -0.000 0.000 1.022 283 A HN 1.256 nan 8.150 nan 0.000 0.492 284 G N 1.569 110.381 108.800 0.021 0.000 2.466 284 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 284 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 284 G C 0.580 175.531 174.900 0.085 0.000 1.237 284 G CA 0.459 45.588 45.100 0.049 0.000 0.954 284 G HN 0.949 nan 8.290 nan 0.000 0.580 285 N N 0.150 118.913 118.700 0.104 0.000 2.405 285 N HA 0.338 5.077 4.740 -0.001 0.000 0.175 285 N C 0.564 176.252 175.510 0.297 0.000 1.051 285 N CA 1.591 54.743 53.050 0.169 0.000 0.899 285 N CB 0.336 38.873 38.487 0.083 0.000 1.000 285 N HN 0.904 nan 8.380 nan 0.000 0.451 286 S N -1.329 114.492 115.700 0.202 0.000 2.541 286 S HA 0.407 4.877 4.470 -0.001 0.000 0.271 286 S C -0.587 174.073 174.600 0.100 0.000 1.133 286 S CA -0.755 57.576 58.200 0.218 0.000 0.876 286 S CB 0.556 63.836 63.200 0.133 0.000 1.105 286 S HN 0.251 nan 8.310 nan 0.000 0.470 287 T N 1.479 116.108 114.554 0.126 0.000 2.813 287 T HA 0.417 4.766 4.350 -0.001 0.000 0.297 287 T C 0.412 175.120 174.700 0.014 0.000 1.036 287 T CA -0.419 61.699 62.100 0.031 0.000 1.044 287 T CB 0.149 69.051 68.868 0.057 0.000 0.993 287 T HN 0.712 nan 8.240 nan 0.000 0.535 288 E N 0.322 120.505 120.200 -0.028 0.000 2.605 288 E HA 0.065 4.414 4.350 -0.001 0.000 0.255 288 E C 0.223 176.779 176.600 -0.073 0.000 1.369 288 E CA -0.590 55.787 56.400 -0.038 0.000 1.017 288 E CB 0.305 29.977 29.700 -0.046 0.000 1.086 288 E HN 0.688 nan 8.360 nan 0.000 0.605 289 Q N 1.204 120.957 119.800 -0.078 0.000 2.281 289 Q HA -0.025 4.314 4.340 -0.001 0.000 0.267 289 Q C -0.792 175.084 176.000 -0.206 0.000 1.053 289 Q CA 0.045 55.771 55.803 -0.127 0.000 0.905 289 Q CB 0.486 29.181 28.738 -0.070 0.000 1.195 289 Q HN 0.223 nan 8.270 nan 0.000 0.398 290 E N 2.529 122.473 120.200 -0.425 0.000 2.248 290 E HA 0.342 4.692 4.350 -0.001 0.000 0.272 290 E C -0.889 175.476 176.600 -0.391 0.000 1.008 290 E CA -0.420 55.690 56.400 -0.484 0.000 0.856 290 E CB 1.919 31.146 29.700 -0.789 0.000 1.120 290 E HN 0.498 nan 8.360 nan 0.000 0.397 291 T N 1.055 115.524 114.554 -0.143 0.000 2.786 291 T HA 0.230 4.580 4.350 -0.001 0.000 0.283 291 T C 0.029 174.803 174.700 0.123 0.000 0.992 291 T CA -0.728 61.380 62.100 0.014 0.000 0.954 291 T CB 0.871 69.754 68.868 0.023 0.000 0.934 291 T HN 0.450 nan 8.240 nan 0.000 0.440 292 S N 2.930 118.771 115.700 0.236 0.000 2.549 292 S HA 0.465 4.935 4.470 -0.001 0.000 0.283 292 S C 0.603 175.259 174.600 0.094 0.000 1.320 292 S CA -0.589 57.728 58.200 0.196 0.000 1.058 292 S CB 0.375 63.655 63.200 0.133 0.000 0.882 292 S HN 0.836 nan 8.310 nan 0.000 0.498 293 T N -0.992 113.602 114.554 0.066 0.000 2.841 293 T HA 0.434 4.784 4.350 -0.001 0.000 0.276 293 T C 0.422 175.134 174.700 0.019 0.000 1.003 293 T CA -0.221 61.902 62.100 0.038 0.000 0.995 293 T CB 0.789 69.677 68.868 0.034 0.000 1.260 293 T HN 0.590 nan 8.240 nan 0.000 0.581 294 D N -0.577 119.829 120.400 0.012 0.000 2.392 294 D HA 0.017 4.656 4.640 -0.001 0.000 0.228 294 D C 0.222 176.521 176.300 -0.002 0.000 1.003 294 D CA 0.438 54.438 54.000 0.000 0.000 0.917 294 D CB -0.137 40.664 40.800 0.002 0.000 0.890 294 D HN 0.233 nan 8.370 nan 0.000 0.532 295 K N 1.205 121.608 120.400 0.005 0.000 2.110 295 K HA 0.213 4.533 4.320 -0.001 0.000 0.263 295 K C -0.101 176.499 176.600 0.000 0.000 0.975 295 K CA -0.738 55.551 56.287 0.003 0.000 0.895 295 K CB 0.907 33.412 32.500 0.010 0.000 1.060 295 K HN -0.023 nan 8.250 nan 0.000 0.448 296 D N 1.548 121.944 120.400 -0.007 0.000 2.414 296 D HA 0.041 4.680 4.640 -0.001 0.000 0.242 296 D C 0.007 176.308 176.300 0.001 0.000 1.129 296 D CA 0.131 54.123 54.000 -0.014 0.000 0.885 296 D CB 0.530 41.318 40.800 -0.020 0.000 1.198 296 D HN 0.187 nan 8.370 nan 0.000 0.437 297 M N 1.219 120.819 119.600 0.000 0.000 2.311 297 M HA 0.307 4.786 4.480 -0.001 0.000 0.325 297 M C -1.161 175.148 176.300 0.016 0.000 1.061 297 M CA -0.233 55.084 55.300 0.029 0.000 0.957 297 M CB 1.948 34.597 32.600 0.081 0.000 1.646 297 M HN 0.054 nan 8.290 nan 0.000 0.434 298 T N 6.438 121.007 114.554 0.024 0.000 2.792 298 T HA 0.678 5.028 4.350 -0.001 0.000 0.280 298 T C -0.594 174.131 174.700 0.041 0.000 0.990 298 T CA -0.350 61.764 62.100 0.022 0.000 0.960 298 T CB 0.501 69.374 68.868 0.009 0.000 0.939 298 T HN 0.607 nan 8.240 nan 0.000 0.439 299 I N 3.007 123.617 120.570 0.068 0.000 2.389 299 I HA 0.360 4.529 4.170 -0.001 0.000 0.288 299 I C -0.069 176.116 176.117 0.113 0.000 0.999 299 I CA -0.651 60.700 61.300 0.084 0.000 1.129 299 I CB 1.901 40.005 38.000 0.172 0.000 1.288 299 I HN 0.490 nan 8.210 nan 0.000 0.444 300 T N 6.160 120.740 114.554 0.044 0.000 2.786 300 T HA 0.493 4.842 4.350 -0.001 0.000 0.283 300 T C -0.501 174.230 174.700 0.052 0.000 0.992 300 T CA -0.359 61.795 62.100 0.090 0.000 0.954 300 T CB 0.527 69.416 68.868 0.035 0.000 0.934 300 T HN 0.068 nan 8.240 nan 0.000 0.440 301 F N 2.186 122.176 119.950 0.067 0.000 2.404 301 F HA 0.417 4.943 4.527 -0.000 0.000 0.345 301 F C 1.206 177.004 175.800 -0.004 0.000 1.110 301 F CA -0.591 57.457 58.000 0.080 0.000 1.130 301 F CB 1.145 40.277 39.000 0.220 0.000 1.129 301 F HN 0.333 nan 8.300 nan 0.000 0.500 302 T N 4.183 118.799 114.554 0.104 0.000 2.771 302 T HA 0.333 4.683 4.350 -0.001 0.000 0.281 302 T C -0.436 174.268 174.700 0.008 0.000 0.982 302 T CA -0.885 61.231 62.100 0.027 0.000 0.978 302 T CB 0.455 69.332 68.868 0.015 0.000 0.930 302 T HN 0.370 nan 8.240 nan 0.000 0.447 303 N N 3.268 121.921 118.700 -0.078 0.000 2.479 303 N HA 0.269 5.008 4.740 -0.001 0.000 0.261 303 N C -0.707 174.908 175.510 0.174 0.000 0.979 303 N CA -0.557 52.474 53.050 -0.032 0.000 0.930 303 N CB 2.307 40.498 38.487 -0.493 0.000 1.172 303 N HN 0.488 nan 8.380 nan 0.000 0.499 304 K N 1.924 122.459 120.400 0.224 0.000 2.244 304 K HA 0.328 4.647 4.320 -0.001 0.000 0.260 304 K C -1.000 175.609 176.600 0.015 0.000 0.951 304 K CA -0.593 55.765 56.287 0.119 0.000 0.826 304 K CB 1.493 34.021 32.500 0.046 0.000 1.108 304 K HN 0.380 nan 8.250 nan 0.000 0.433 305 K N 3.872 124.169 120.400 -0.173 0.000 2.507 305 K HA 0.284 4.604 4.320 -0.001 0.000 0.251 305 K C -1.075 175.300 176.600 -0.374 0.000 0.943 305 K CA -0.825 55.187 56.287 -0.458 0.000 0.794 305 K CB 1.592 33.482 32.500 -1.016 0.000 1.188 305 K HN 0.424 nan 8.250 nan 0.000 0.428 306 V N 0.890 120.612 119.914 -0.320 0.000 2.732 306 V HA 0.637 4.756 4.120 -0.001 0.000 0.310 306 V C -0.346 175.545 176.094 -0.340 0.000 1.053 306 V CA -0.764 61.384 62.300 -0.253 0.000 0.957 306 V CB 0.880 32.643 31.823 -0.100 0.000 1.018 306 V HN 0.661 nan 8.190 nan 0.000 0.452 307 F N 0.000 119.923 119.950 -0.045 0.000 2.286 307 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 307 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 307 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574