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 2pk9_1_D DATA FIRST_RESID 16 DATA SEQUENCE QGIPKVILPA DFNKCSRTDL VVLISRMLVS LIAINENSXX XXXXXQITLT DATA SEQUENCE RYHSKIPPNI SIFNYFIRLT KFSSLEHCVL MTSLYYIDLL QTVYPDFTLN DATA SEQUENCE SLTAHRFLLT ATTVATKGLC DSFSTNAHYA KVGGVRCHEL NILENDFLKR DATA SEQUENCE VNYRIIPRDH NITLCSIEQK QKKFVIDKNX XXXXXXXXYS YVNRPKSGYN DATA SEQUENCE VLDKYYRRIV QLVGSFNASP DKSRKVDYVL PPNID 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 16 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 16 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 17 G N 0.408 109.188 108.800 -0.034 0.000 2.630 17 G HA2 0.900 4.860 3.960 0.001 0.000 0.296 17 G HA3 0.900 4.860 3.960 0.001 0.000 0.296 17 G C -0.859 173.997 174.900 -0.073 0.000 1.285 17 G CA -0.899 44.175 45.100 -0.044 0.000 0.958 17 G HN 0.274 nan 8.290 nan 0.000 0.479 18 I N -0.861 119.656 120.570 -0.090 0.000 2.439 18 I HA 0.416 4.587 4.170 0.001 0.000 0.285 18 I C -2.589 173.436 176.117 -0.154 0.000 1.021 18 I CA -2.390 58.819 61.300 -0.152 0.000 1.091 18 I CB 1.893 39.781 38.000 -0.187 0.000 1.242 18 I HN 0.098 nan 8.210 nan 0.000 0.439 19 P HA -0.068 nan 4.420 nan 0.000 0.259 19 P C -0.728 176.457 177.300 -0.192 0.000 1.155 19 P CA 0.318 63.319 63.100 -0.164 0.000 0.759 19 P CB 0.413 32.004 31.700 -0.182 0.000 0.753 20 K N 3.233 123.548 120.400 -0.143 0.000 2.464 20 K HA 0.366 4.686 4.320 0.001 0.000 0.252 20 K C -0.978 175.554 176.600 -0.114 0.000 1.000 20 K CA -0.797 55.408 56.287 -0.135 0.000 0.951 20 K CB 0.953 33.407 32.500 -0.077 0.000 1.183 20 K HN 0.248 nan 8.250 nan 0.000 0.445 21 V N 6.427 126.241 119.914 -0.167 0.000 2.407 21 V HA 0.423 4.543 4.120 0.001 0.000 0.278 21 V C -0.394 175.725 176.094 0.042 0.000 1.037 21 V CA -0.593 61.671 62.300 -0.061 0.000 0.900 21 V CB 0.887 32.678 31.823 -0.054 0.000 0.983 21 V HN 0.626 nan 8.190 nan 0.000 0.459 22 I N 7.933 128.540 120.570 0.061 0.000 2.291 22 I HA 0.294 4.465 4.170 0.001 0.000 0.290 22 I C 0.164 176.351 176.117 0.117 0.000 1.050 22 I CA -0.237 61.113 61.300 0.082 0.000 1.245 22 I CB 0.901 38.930 38.000 0.048 0.000 1.405 22 I HN 0.494 nan 8.210 nan 0.000 0.478 23 L N 8.334 129.656 121.223 0.165 0.000 2.467 23 L HA 0.251 4.592 4.340 0.001 0.000 0.270 23 L C -1.778 175.189 176.870 0.162 0.000 1.205 23 L CA -1.537 53.419 54.840 0.194 0.000 0.828 23 L CB -0.044 42.161 42.059 0.244 0.000 1.101 23 L HN 0.366 nan 8.230 nan 0.000 0.479 24 P HA 0.066 nan 4.420 nan 0.000 0.274 24 P C -0.077 177.340 177.300 0.194 0.000 1.231 24 P CA -0.382 62.788 63.100 0.117 0.000 0.790 24 P CB 1.112 32.839 31.700 0.045 0.000 0.951 25 A N 1.583 124.489 122.820 0.143 0.000 1.972 25 A HA -0.129 4.191 4.320 0.001 0.000 0.219 25 A C 0.971 178.681 177.584 0.209 0.000 1.169 25 A CA 1.466 53.614 52.037 0.184 0.000 0.635 25 A CB -0.860 18.203 19.000 0.106 0.000 0.810 25 A HN 0.605 nan 8.150 nan 0.000 0.446 26 D N -1.021 119.417 120.400 0.063 0.000 2.280 26 D HA 0.369 5.010 4.640 0.001 0.000 0.236 26 D C 0.715 176.861 176.300 -0.256 0.000 1.082 26 D CA -0.876 53.074 54.000 -0.082 0.000 0.834 26 D CB 0.474 41.184 40.800 -0.149 0.000 1.100 26 D HN 0.258 nan 8.370 nan 0.000 0.486 27 F N 2.967 122.597 119.950 -0.533 0.000 2.451 27 F HA 0.063 4.590 4.527 0.001 0.000 0.299 27 F C 1.407 176.884 175.800 -0.538 0.000 1.101 27 F CA 0.227 57.743 58.000 -0.806 0.000 1.436 27 F CB -0.586 37.655 39.000 -1.264 0.000 1.074 27 F HN 0.219 nan 8.300 nan 0.000 0.553 28 N N 1.512 119.577 118.700 -1.058 0.000 2.244 28 N HA -0.126 4.615 4.740 0.001 0.000 0.183 28 N C 1.430 176.525 175.510 -0.692 0.000 1.016 28 N CA 1.118 53.634 53.050 -0.889 0.000 0.866 28 N CB -0.233 37.828 38.487 -0.709 0.000 0.980 28 N HN 0.479 nan 8.380 nan 0.000 0.430 29 K N 0.062 120.194 120.400 -0.446 0.000 2.486 29 K HA 0.041 4.361 4.320 0.001 0.000 0.194 29 K C 0.694 177.166 176.600 -0.214 0.000 1.033 29 K CA -0.122 56.004 56.287 -0.269 0.000 1.004 29 K CB 0.232 32.633 32.500 -0.165 0.000 0.798 29 K HN 0.108 nan 8.250 nan 0.000 0.495 30 C N 1.158 120.297 119.300 -0.268 0.000 2.539 30 C HA 0.246 4.707 4.460 0.001 0.000 0.392 30 C C 0.931 175.885 174.990 -0.061 0.000 1.269 30 C CA -0.731 58.222 59.018 -0.109 0.000 2.250 30 C CB 0.628 28.338 27.740 -0.049 0.000 2.584 30 C HN 0.362 nan 8.230 nan 0.000 0.589 31 S N 3.112 118.845 115.700 0.056 0.000 2.516 31 S HA 0.114 4.585 4.470 0.001 0.000 0.282 31 S C 1.437 176.133 174.600 0.160 0.000 1.286 31 S CA -0.045 58.225 58.200 0.116 0.000 1.066 31 S CB 0.276 63.540 63.200 0.107 0.000 0.884 31 S HN 0.946 nan 8.310 nan 0.000 0.491 32 R N 3.330 123.954 120.500 0.206 0.000 2.280 32 R HA -0.010 4.331 4.340 0.001 0.000 0.207 32 R C 1.421 177.733 176.300 0.020 0.000 1.043 32 R CA 1.489 57.661 56.100 0.121 0.000 1.006 32 R CB -0.771 29.481 30.300 -0.081 0.000 0.885 32 R HN 0.592 nan 8.270 nan 0.000 0.467 33 T N 1.338 115.924 114.554 0.053 0.000 2.770 33 T HA -0.080 4.271 4.350 0.001 0.000 0.263 33 T C 0.841 175.623 174.700 0.138 0.000 1.039 33 T CA 1.544 63.699 62.100 0.091 0.000 1.142 33 T CB -0.266 68.678 68.868 0.127 0.000 0.868 33 T HN 0.323 nan 8.240 nan 0.000 0.435 34 D N 1.347 121.821 120.400 0.123 0.000 2.158 34 D HA -0.060 4.580 4.640 0.001 0.000 0.197 34 D C 2.089 178.352 176.300 -0.062 0.000 0.995 34 D CA 0.732 54.747 54.000 0.026 0.000 0.846 34 D CB -0.467 40.361 40.800 0.046 0.000 0.941 34 D HN 0.295 nan 8.370 nan 0.000 0.456 35 L N 0.223 121.468 121.223 0.036 0.000 2.017 35 L HA -0.126 4.214 4.340 0.001 0.000 0.208 35 L C 2.158 179.066 176.870 0.063 0.000 1.073 35 L CA 0.789 55.669 54.840 0.066 0.000 0.745 35 L CB -0.281 41.845 42.059 0.112 0.000 0.894 35 L HN -0.024 nan 8.230 nan 0.000 0.432 36 V N -0.813 119.112 119.914 0.018 0.000 3.510 36 V HA -0.107 4.014 4.120 0.001 0.000 0.270 36 V C 1.996 178.285 176.094 0.325 0.000 1.201 36 V CA 0.447 62.753 62.300 0.010 0.000 1.166 36 V CB 0.393 32.041 31.823 -0.291 0.000 0.825 36 V HN 0.186 nan 8.190 nan 0.000 0.484 37 V N -0.595 119.479 119.914 0.267 0.000 2.403 37 V HA -0.068 4.053 4.120 0.001 0.000 0.239 37 V C 2.152 178.345 176.094 0.165 0.000 1.041 37 V CA 1.205 63.657 62.300 0.253 0.000 1.051 37 V CB -0.254 31.677 31.823 0.180 0.000 0.704 37 V HN 0.374 nan 8.190 nan 0.000 0.472 38 L N -0.075 121.173 121.223 0.042 0.000 1.971 38 L HA -0.236 4.105 4.340 0.001 0.000 0.215 38 L C 2.423 179.369 176.870 0.125 0.000 1.072 38 L CA 2.032 56.894 54.840 0.038 0.000 0.758 38 L CB -0.708 41.317 42.059 -0.057 0.000 0.889 38 L HN 0.228 nan 8.230 nan 0.000 0.433 39 I N -0.723 119.954 120.570 0.178 0.000 2.248 39 I HA -0.340 3.831 4.170 0.001 0.000 0.248 39 I C 2.637 178.901 176.117 0.245 0.000 1.107 39 I CA 1.303 62.744 61.300 0.235 0.000 1.373 39 I CB -0.333 37.878 38.000 0.352 0.000 1.055 39 I HN 0.211 nan 8.210 nan 0.000 0.418 40 S N 0.175 116.063 115.700 0.313 0.000 2.368 40 S HA -0.125 4.345 4.470 0.001 0.000 0.224 40 S C 2.042 176.753 174.600 0.185 0.000 1.029 40 S CA 1.109 59.490 58.200 0.301 0.000 0.988 40 S CB -0.183 63.298 63.200 0.469 0.000 0.838 40 S HN 0.384 nan 8.310 nan 0.000 0.462 41 R N 0.375 120.967 120.500 0.153 0.000 2.073 41 R HA -0.025 4.316 4.340 0.001 0.000 0.234 41 R C 2.352 178.694 176.300 0.071 0.000 1.134 41 R CA 1.510 57.667 56.100 0.094 0.000 0.952 41 R CB -0.393 29.960 30.300 0.088 0.000 0.850 41 R HN 0.297 nan 8.270 nan 0.000 0.433 42 M N 0.648 120.296 119.600 0.081 0.000 2.159 42 M HA -0.109 4.372 4.480 0.001 0.000 0.263 42 M C 1.699 178.030 176.300 0.051 0.000 1.063 42 M CA 1.518 56.856 55.300 0.063 0.000 1.110 42 M CB -0.205 32.444 32.600 0.082 0.000 1.374 42 M HN 0.029 nan 8.290 nan 0.000 0.411 43 L N -0.619 120.643 121.223 0.064 0.000 2.005 43 L HA -0.089 4.251 4.340 0.001 0.000 0.207 43 L C 2.605 179.483 176.870 0.014 0.000 1.072 43 L CA 1.888 56.748 54.840 0.034 0.000 0.744 43 L CB -1.470 40.610 42.059 0.035 0.000 0.895 43 L HN 0.409 nan 8.230 nan 0.000 0.433 44 V N -3.510 116.423 119.914 0.032 0.000 2.970 44 V HA -0.137 3.984 4.120 0.001 0.000 0.260 44 V C 2.452 178.547 176.094 0.001 0.000 1.100 44 V CA 1.651 63.963 62.300 0.020 0.000 1.122 44 V CB -0.536 31.309 31.823 0.037 0.000 0.721 44 V HN 0.460 nan 8.190 nan 0.000 0.483 45 S N 0.639 116.340 115.700 0.002 0.000 2.345 45 S HA -0.043 4.427 4.470 0.001 0.000 0.219 45 S C 1.902 176.489 174.600 -0.022 0.000 1.031 45 S CA 1.722 59.916 58.200 -0.010 0.000 0.984 45 S CB -0.485 62.714 63.200 -0.003 0.000 0.874 45 S HN 0.667 nan 8.310 nan 0.000 0.451 46 L N 0.940 122.148 121.223 -0.024 0.000 2.083 46 L HA -0.083 4.258 4.340 0.001 0.000 0.209 46 L C 2.478 179.309 176.870 -0.065 0.000 1.083 46 L CA 1.182 55.995 54.840 -0.046 0.000 0.752 46 L CB -0.881 41.147 42.059 -0.051 0.000 0.899 46 L HN 0.359 nan 8.230 nan 0.000 0.433 47 I N 0.611 121.146 120.570 -0.058 0.000 2.058 47 I HA -0.330 3.841 4.170 0.001 0.000 0.235 47 I C 2.939 179.025 176.117 -0.052 0.000 1.053 47 I CA 1.489 62.751 61.300 -0.064 0.000 1.313 47 I CB -0.578 37.399 38.000 -0.039 0.000 1.039 47 I HN 0.200 nan 8.210 nan 0.000 0.396 48 A N 0.982 123.781 122.820 -0.035 0.000 1.884 48 A HA -0.261 4.060 4.320 0.001 0.000 0.219 48 A C 2.302 179.864 177.584 -0.037 0.000 1.197 48 A CA 2.209 54.227 52.037 -0.031 0.000 0.637 48 A CB -1.190 17.795 19.000 -0.025 0.000 0.827 48 A HN 0.441 nan 8.150 nan 0.000 0.450 49 I N -0.353 120.193 120.570 -0.039 0.000 2.099 49 I HA -0.328 3.843 4.170 0.001 0.000 0.239 49 I C 2.312 178.398 176.117 -0.051 0.000 1.066 49 I CA 1.948 63.223 61.300 -0.041 0.000 1.324 49 I CB -0.652 37.325 38.000 -0.039 0.000 1.037 49 I HN 0.447 nan 8.210 nan 0.000 0.401 50 N N 0.033 118.693 118.700 -0.067 0.000 2.258 50 N HA -0.211 4.529 4.740 0.001 0.000 0.187 50 N C 1.621 177.085 175.510 -0.076 0.000 1.012 50 N CA 1.128 54.128 53.050 -0.084 0.000 0.870 50 N CB 0.016 38.428 38.487 -0.124 0.000 0.977 50 N HN 0.482 nan 8.380 nan 0.000 0.434 51 E N 0.248 120.410 120.200 -0.063 0.000 2.140 51 E HA -0.041 4.310 4.350 0.001 0.000 0.191 51 E C 0.426 177.003 176.600 -0.039 0.000 0.973 51 E CA 0.271 56.641 56.400 -0.051 0.000 0.829 51 E CB -0.055 29.619 29.700 -0.043 0.000 0.781 51 E HN 0.195 nan 8.360 nan 0.000 0.466 52 N N 1.192 119.870 118.700 -0.037 0.000 3.210 52 N HA 0.028 4.769 4.740 0.001 0.000 0.314 52 N C -1.303 174.189 175.510 -0.031 0.000 1.291 52 N CA -0.028 53.004 53.050 -0.030 0.000 1.202 52 N CB 0.227 38.697 38.487 -0.028 0.000 1.475 52 N HN -0.102 nan 8.380 nan 0.000 0.554 62 I N 2.529 123.069 120.570 -0.049 0.000 2.494 62 I HA 0.063 4.233 4.170 0.001 0.000 0.289 62 I C 0.765 176.823 176.117 -0.098 0.000 1.106 62 I CA 0.345 61.607 61.300 -0.064 0.000 1.369 62 I CB 1.293 39.259 38.000 -0.057 0.000 1.410 62 I HN 0.289 nan 8.210 nan 0.000 0.523 63 T N 8.011 122.517 114.554 -0.080 0.000 2.769 63 T HA 0.308 4.658 4.350 0.001 0.000 0.293 63 T C -0.085 174.535 174.700 -0.134 0.000 0.931 63 T CA -0.506 61.548 62.100 -0.078 0.000 1.139 63 T CB -0.152 68.699 68.868 -0.028 0.000 0.881 63 T HN 0.312 nan 8.240 nan 0.000 0.532 64 L N 5.773 126.883 121.223 -0.187 0.000 2.349 64 L HA 0.404 4.745 4.340 0.001 0.000 0.275 64 L C 1.432 178.281 176.870 -0.036 0.000 1.115 64 L CA -0.807 53.828 54.840 -0.341 0.000 0.820 64 L CB 1.003 42.874 42.059 -0.313 0.000 1.135 64 L HN 0.789 nan 8.230 nan 0.000 0.445 65 T N -1.210 113.469 114.554 0.207 0.000 2.910 65 T HA 0.363 4.713 4.350 0.001 0.000 0.279 65 T C 1.096 175.959 174.700 0.272 0.000 0.989 65 T CA -0.916 61.426 62.100 0.404 0.000 0.968 65 T CB 1.278 70.576 68.868 0.717 0.000 1.135 65 T HN 0.410 nan 8.240 nan 0.000 0.562 66 R N -0.444 120.079 120.500 0.039 0.000 2.235 66 R HA 0.012 4.352 4.340 0.001 0.000 0.213 66 R C 1.412 177.551 176.300 -0.269 0.000 1.059 66 R CA 0.926 56.888 56.100 -0.229 0.000 0.997 66 R CB -0.700 29.314 30.300 -0.476 0.000 0.884 66 R HN 0.746 nan 8.270 nan 0.000 0.462 67 Y N -0.805 119.656 120.300 0.269 0.000 2.529 67 Y HA 0.067 4.618 4.550 0.001 0.000 0.290 67 Y C 0.427 176.411 175.900 0.139 0.000 1.177 67 Y CA -0.089 58.154 58.100 0.237 0.000 1.305 67 Y CB -0.393 38.305 38.460 0.398 0.000 1.047 67 Y HN 0.023 nan 8.280 nan 0.000 0.522 68 H N -0.088 119.102 119.070 0.200 0.000 2.690 68 H HA 0.270 4.826 4.556 0.001 0.000 0.314 68 H C 0.140 175.503 175.328 0.058 0.000 1.069 68 H CA -0.097 56.023 56.048 0.121 0.000 1.436 68 H CB 0.764 30.577 29.762 0.086 0.000 1.462 68 H HN -0.010 nan 8.280 nan 0.000 0.511 69 S N 2.482 118.255 115.700 0.121 0.000 2.646 69 S HA 0.107 4.577 4.470 0.001 0.000 0.276 69 S C 1.359 175.998 174.600 0.065 0.000 1.222 69 S CA -0.965 57.266 58.200 0.052 0.000 1.014 69 S CB 1.434 64.620 63.200 -0.023 0.000 0.991 69 S HN 0.661 nan 8.310 nan 0.000 0.533 70 K N 0.518 120.935 120.400 0.027 0.000 2.025 70 K HA 0.001 4.321 4.320 0.001 0.000 0.207 70 K C 0.777 177.384 176.600 0.011 0.000 1.049 70 K CA 1.156 57.455 56.287 0.020 0.000 0.933 70 K CB -0.126 32.376 32.500 0.004 0.000 0.714 70 K HN 0.680 nan 8.250 nan 0.000 0.438 71 I N -1.198 119.366 120.570 -0.010 0.000 2.785 71 I HA 0.385 4.556 4.170 0.001 0.000 0.302 71 I C -2.833 173.255 176.117 -0.049 0.000 1.069 71 I CA -3.163 58.124 61.300 -0.021 0.000 1.045 71 I CB 1.710 39.695 38.000 -0.025 0.000 1.236 71 I HN -0.231 nan 8.210 nan 0.000 0.429 72 P HA 0.277 nan 4.420 nan 0.000 0.267 72 P C -2.454 174.764 177.300 -0.137 0.000 1.209 72 P CA -0.587 62.465 63.100 -0.081 0.000 0.763 72 P CB -0.323 31.355 31.700 -0.038 0.000 0.816 73 P HA -0.038 nan 4.420 nan 0.000 0.265 73 P C 0.897 178.094 177.300 -0.173 0.000 1.187 73 P CA 0.204 63.096 63.100 -0.346 0.000 0.766 73 P CB 0.475 31.643 31.700 -0.886 0.000 0.820 74 N N 2.944 121.591 118.700 -0.090 0.000 2.216 74 N HA -0.083 4.658 4.740 0.001 0.000 0.183 74 N C 0.494 176.028 175.510 0.040 0.000 1.017 74 N CA 0.383 53.425 53.050 -0.013 0.000 0.861 74 N CB -0.420 38.066 38.487 -0.002 0.000 0.986 74 N HN 0.453 nan 8.380 nan 0.000 0.428 75 I N 1.604 122.202 120.570 0.048 0.000 2.662 75 I HA -0.092 4.079 4.170 0.001 0.000 0.285 75 I C 0.361 176.638 176.117 0.266 0.000 1.161 75 I CA -0.005 61.387 61.300 0.153 0.000 1.415 75 I CB 0.256 38.369 38.000 0.188 0.000 1.385 75 I HN 0.150 nan 8.210 nan 0.000 0.552 76 S N 5.916 121.758 115.700 0.236 0.000 2.558 76 S HA -0.100 4.370 4.470 0.001 0.000 0.287 76 S C 1.157 175.926 174.600 0.281 0.000 1.321 76 S CA 0.008 58.359 58.200 0.252 0.000 1.048 76 S CB 0.599 63.947 63.200 0.246 0.000 0.844 76 S HN 0.703 nan 8.310 nan 0.000 0.512 77 I N 4.584 125.280 120.570 0.210 0.000 2.226 77 I HA -0.049 4.122 4.170 0.001 0.000 0.245 77 I C 1.752 178.007 176.117 0.230 0.000 1.100 77 I CA 1.790 63.139 61.300 0.082 0.000 1.374 77 I CB -0.562 37.467 38.000 0.047 0.000 1.057 77 I HN 0.872 nan 8.210 nan 0.000 0.413 78 F N 1.170 121.221 119.950 0.168 0.000 2.186 78 F HA -0.198 4.329 4.527 0.001 0.000 0.299 78 F C 2.086 178.014 175.800 0.214 0.000 1.090 78 F CA 2.163 60.287 58.000 0.207 0.000 1.307 78 F CB -0.542 38.558 39.000 0.166 0.000 1.019 78 F HN 0.164 nan 8.300 nan 0.000 0.489 79 N N -1.272 117.497 118.700 0.114 0.000 2.171 79 N HA -0.210 4.531 4.740 0.001 0.000 0.184 79 N C 1.624 177.167 175.510 0.055 0.000 1.021 79 N CA 1.072 54.124 53.050 0.003 0.000 0.854 79 N CB -0.455 38.131 38.487 0.164 0.000 0.994 79 N HN 0.333 nan 8.380 nan 0.000 0.426 80 Y N 0.211 120.544 120.300 0.056 0.000 2.333 80 Y HA -0.141 4.409 4.550 0.001 0.000 0.290 80 Y C 1.793 177.765 175.900 0.120 0.000 1.144 80 Y CA 1.100 59.250 58.100 0.082 0.000 1.228 80 Y CB -0.115 38.400 38.460 0.092 0.000 0.985 80 Y HN 0.053 nan 8.280 nan 0.000 0.542 81 F N 0.570 120.450 119.950 -0.116 0.000 2.219 81 F HA -0.055 4.473 4.527 0.001 0.000 0.294 81 F C 2.089 177.752 175.800 -0.229 0.000 1.086 81 F CA 1.111 59.011 58.000 -0.168 0.000 1.330 81 F CB -0.936 38.025 39.000 -0.065 0.000 1.047 81 F HN 0.119 nan 8.300 nan 0.000 0.495 82 I N -0.749 119.642 120.570 -0.299 0.000 2.264 82 I HA -0.238 3.932 4.170 0.001 0.000 0.248 82 I C 2.547 178.567 176.117 -0.162 0.000 1.111 82 I CA 1.695 62.779 61.300 -0.360 0.000 1.382 82 I CB -0.970 36.750 38.000 -0.466 0.000 1.060 82 I HN 0.017 nan 8.210 nan 0.000 0.418 83 R N 1.690 122.141 120.500 -0.082 0.000 2.082 83 R HA -0.125 4.216 4.340 0.001 0.000 0.234 83 R C 2.374 178.713 176.300 0.065 0.000 1.136 83 R CA 2.080 58.213 56.100 0.055 0.000 0.935 83 R CB -0.425 29.844 30.300 -0.052 0.000 0.842 83 R HN 0.428 nan 8.270 nan 0.000 0.430 84 L N -0.038 121.137 121.223 -0.080 0.000 2.081 84 L HA -0.204 4.136 4.340 0.001 0.000 0.212 84 L C 2.380 179.259 176.870 0.014 0.000 1.080 84 L CA 1.816 56.641 54.840 -0.025 0.000 0.754 84 L CB -0.799 41.262 42.059 0.002 0.000 0.893 84 L HN 0.381 nan 8.230 nan 0.000 0.433 85 T N -0.674 113.828 114.554 -0.088 0.000 2.770 85 T HA -0.137 4.213 4.350 0.001 0.000 0.263 85 T C 1.974 176.589 174.700 -0.142 0.000 1.039 85 T CA 1.009 63.010 62.100 -0.165 0.000 1.142 85 T CB -0.010 68.655 68.868 -0.338 0.000 0.868 85 T HN 0.250 nan 8.240 nan 0.000 0.435 86 K N 0.349 120.645 120.400 -0.173 0.000 1.973 86 K HA -0.026 4.295 4.320 0.001 0.000 0.212 86 K C 1.784 178.162 176.600 -0.369 0.000 1.047 86 K CA 1.537 57.605 56.287 -0.364 0.000 0.937 86 K CB -0.306 31.804 32.500 -0.650 0.000 0.721 86 K HN 0.315 nan 8.250 nan 0.000 0.440 87 F N -0.013 119.914 119.950 -0.039 0.000 2.797 87 F HA 0.065 4.592 4.527 0.001 0.000 0.302 87 F C 1.584 177.422 175.800 0.064 0.000 1.130 87 F CA 0.243 58.239 58.000 -0.006 0.000 1.387 87 F CB 0.556 39.528 39.000 -0.047 0.000 1.107 87 F HN -0.124 nan 8.300 nan 0.000 0.577 88 S N -1.442 114.373 115.700 0.192 0.000 2.701 88 S HA 0.068 4.538 4.470 0.001 0.000 0.242 88 S C 0.553 175.261 174.600 0.181 0.000 1.025 88 S CA -0.151 58.200 58.200 0.252 0.000 1.016 88 S CB 0.023 63.408 63.200 0.308 0.000 0.977 88 S HN 0.117 nan 8.310 nan 0.000 0.546 89 S N 1.928 117.665 115.700 0.062 0.000 3.436 89 S HA -0.143 4.328 4.470 0.001 0.000 0.393 89 S C -0.115 174.488 174.600 0.004 0.000 0.914 89 S CA 0.185 58.379 58.200 -0.011 0.000 1.317 89 S CB -1.415 61.772 63.200 -0.022 0.000 0.920 89 S HN 0.498 nan 8.310 nan 0.000 0.564 90 L N 1.856 123.063 121.223 -0.027 0.000 2.305 90 L HA 0.343 4.683 4.340 0.001 0.000 0.281 90 L C 1.042 177.845 176.870 -0.113 0.000 1.085 90 L CA -0.219 54.605 54.840 -0.026 0.000 0.813 90 L CB 0.605 42.650 42.059 -0.023 0.000 1.157 90 L HN 0.414 nan 8.230 nan 0.000 0.436 91 E N 1.613 121.768 120.200 -0.076 0.000 2.349 91 E HA 0.064 4.414 4.350 0.001 0.000 0.265 91 E C 0.613 177.155 176.600 -0.096 0.000 1.064 91 E CA -0.619 55.706 56.400 -0.124 0.000 0.886 91 E CB 0.904 30.588 29.700 -0.027 0.000 1.036 91 E HN 0.505 nan 8.360 nan 0.000 0.413 92 H N 0.858 119.937 119.070 0.015 0.000 2.431 92 H HA -0.179 4.377 4.556 0.001 0.000 0.297 92 H C 1.892 177.337 175.328 0.196 0.000 1.115 92 H CA 1.143 57.238 56.048 0.079 0.000 1.277 92 H CB -0.176 29.605 29.762 0.032 0.000 1.372 92 H HN 0.509 nan 8.280 nan 0.000 0.516 93 C N 0.061 119.524 119.300 0.272 0.000 2.446 93 C HA -0.062 4.399 4.460 0.001 0.000 0.277 93 C C 3.037 178.078 174.990 0.085 0.000 1.275 93 C CA 0.459 59.618 59.018 0.235 0.000 1.727 93 C CB -0.809 27.017 27.740 0.144 0.000 2.010 93 C HN 0.301 nan 8.230 nan 0.000 0.486 94 V N 1.277 121.219 119.914 0.046 0.000 2.407 94 V HA -0.228 3.893 4.120 0.001 0.000 0.248 94 V C 2.278 178.377 176.094 0.009 0.000 1.055 94 V CA 1.836 64.133 62.300 -0.005 0.000 1.049 94 V CB -0.632 31.196 31.823 0.009 0.000 0.662 94 V HN 0.554 nan 8.190 nan 0.000 0.455 95 L N -1.335 119.922 121.223 0.058 0.000 2.017 95 L HA -0.210 4.131 4.340 0.001 0.000 0.208 95 L C 2.636 179.569 176.870 0.106 0.000 1.073 95 L CA 1.399 56.317 54.840 0.130 0.000 0.745 95 L CB -0.628 41.462 42.059 0.051 0.000 0.894 95 L HN 0.278 nan 8.230 nan 0.000 0.432 96 M N -0.641 118.964 119.600 0.008 0.000 2.175 96 M HA -0.127 4.354 4.480 0.001 0.000 0.264 96 M C 2.383 178.602 176.300 -0.135 0.000 1.063 96 M CA 1.768 57.011 55.300 -0.094 0.000 1.119 96 M CB -1.497 30.897 32.600 -0.342 0.000 1.377 96 M HN 0.233 nan 8.290 nan 0.000 0.415 97 T N 0.207 114.648 114.554 -0.187 0.000 2.833 97 T HA -0.079 4.272 4.350 0.001 0.000 0.269 97 T C 2.126 176.532 174.700 -0.489 0.000 1.054 97 T CA 1.585 63.464 62.100 -0.368 0.000 1.135 97 T CB -0.179 68.433 68.868 -0.427 0.000 0.869 97 T HN 0.332 nan 8.240 nan 0.000 0.466 98 S N 1.164 116.709 115.700 -0.259 0.000 2.382 98 S HA -0.033 4.438 4.470 0.001 0.000 0.228 98 S C 1.912 176.558 174.600 0.077 0.000 1.027 98 S CA 0.763 58.889 58.200 -0.123 0.000 0.991 98 S CB -0.376 62.809 63.200 -0.024 0.000 0.823 98 S HN 0.365 nan 8.310 nan 0.000 0.469 99 L N 0.412 121.686 121.223 0.084 0.000 2.109 99 L HA 0.018 4.359 4.340 0.001 0.000 0.207 99 L C 2.029 178.992 176.870 0.156 0.000 1.086 99 L CA 1.528 56.465 54.840 0.161 0.000 0.760 99 L CB -0.593 41.577 42.059 0.184 0.000 0.910 99 L HN 0.420 nan 8.230 nan 0.000 0.437 100 Y N -1.297 118.887 120.300 -0.193 0.000 2.373 100 Y HA -0.221 4.330 4.550 0.001 0.000 0.293 100 Y C 1.954 177.897 175.900 0.073 0.000 1.129 100 Y CA 1.415 59.279 58.100 -0.394 0.000 1.226 100 Y CB -0.537 37.404 38.460 -0.866 0.000 1.000 100 Y HN 0.259 nan 8.280 nan 0.000 0.549 101 Y N -0.329 119.975 120.300 0.006 0.000 2.483 101 Y HA -0.232 4.319 4.550 0.001 0.000 0.291 101 Y C 2.183 178.239 175.900 0.260 0.000 1.143 101 Y CA 0.522 58.685 58.100 0.104 0.000 1.289 101 Y CB -0.040 38.535 38.460 0.192 0.000 0.983 101 Y HN 0.236 nan 8.280 nan 0.000 0.556 102 I N 0.054 120.828 120.570 0.340 0.000 2.162 102 I HA -0.304 3.866 4.170 0.001 0.000 0.238 102 I C 1.782 177.920 176.117 0.034 0.000 1.076 102 I CA 1.395 62.727 61.300 0.053 0.000 1.353 102 I CB -0.263 37.714 38.000 -0.039 0.000 1.063 102 I HN 0.070 nan 8.210 nan 0.000 0.408 103 D N 0.429 120.851 120.400 0.038 0.000 2.190 103 D HA -0.202 4.439 4.640 0.001 0.000 0.200 103 D C 1.852 178.123 176.300 -0.048 0.000 0.992 103 D CA 1.102 55.126 54.000 0.041 0.000 0.854 103 D CB -0.185 40.733 40.800 0.196 0.000 0.936 103 D HN 0.189 nan 8.370 nan 0.000 0.462 104 L N -0.122 120.987 121.223 -0.190 0.000 2.007 104 L HA -0.024 4.316 4.340 0.001 0.000 0.205 104 L C 1.929 178.753 176.870 -0.076 0.000 1.073 104 L CA 1.259 55.982 54.840 -0.195 0.000 0.744 104 L CB -0.586 41.277 42.059 -0.327 0.000 0.898 104 L HN 0.008 nan 8.230 nan 0.000 0.435 105 L N -0.514 120.692 121.223 -0.029 0.000 2.275 105 L HA -0.144 4.197 4.340 0.001 0.000 0.215 105 L C 2.357 179.298 176.870 0.119 0.000 1.119 105 L CA 1.567 56.395 54.840 -0.020 0.000 0.790 105 L CB -0.640 41.364 42.059 -0.091 0.000 0.919 105 L HN 0.461 nan 8.230 nan 0.000 0.443 106 Q N -1.616 118.257 119.800 0.122 0.000 2.137 106 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 106 Q C 1.889 177.924 176.000 0.059 0.000 0.960 106 Q CA 1.827 57.698 55.803 0.113 0.000 0.847 106 Q CB -0.098 28.665 28.738 0.041 0.000 0.915 106 Q HN 0.523 nan 8.270 nan 0.000 0.448 107 T N 1.039 115.619 114.554 0.042 0.000 2.701 107 T HA -0.098 4.252 4.350 0.001 0.000 0.263 107 T C 1.889 176.617 174.700 0.047 0.000 1.040 107 T CA 1.629 63.750 62.100 0.035 0.000 1.147 107 T CB -0.216 68.669 68.868 0.028 0.000 0.865 107 T HN 0.308 nan 8.240 nan 0.000 0.426 108 V N -2.211 117.731 119.914 0.048 0.000 3.649 108 V HA 0.361 4.482 4.120 0.001 0.000 0.275 108 V C 0.005 176.181 176.094 0.135 0.000 1.281 108 V CA -0.150 62.180 62.300 0.051 0.000 1.143 108 V CB -0.885 30.932 31.823 -0.011 0.000 0.892 108 V HN 0.420 nan 8.190 nan 0.000 0.441 109 Y N 1.275 121.572 120.300 -0.004 0.000 2.541 109 Y HA 0.602 5.152 4.550 0.001 0.000 0.350 109 Y C -2.602 173.350 175.900 0.087 0.000 1.075 109 Y CA -3.268 54.851 58.100 0.031 0.000 1.302 109 Y CB 1.846 40.311 38.460 0.009 0.000 1.094 109 Y HN 0.082 nan 8.280 nan 0.000 0.579 110 P HA -0.138 nan 4.420 nan 0.000 0.216 110 P C 1.057 178.249 177.300 -0.180 0.000 1.153 110 P CA 1.763 64.838 63.100 -0.041 0.000 0.858 110 P CB 0.561 32.275 31.700 0.024 0.000 0.789 111 D N -2.107 118.092 120.400 -0.334 0.000 2.350 111 D HA -0.062 4.578 4.640 0.001 0.000 0.216 111 D C 0.152 176.233 176.300 -0.366 0.000 0.968 111 D CA 0.489 54.293 54.000 -0.328 0.000 0.894 111 D CB -0.458 40.221 40.800 -0.201 0.000 0.909 111 D HN 0.153 nan 8.370 nan 0.000 0.520 112 F N 1.039 120.560 119.950 -0.715 0.000 2.391 112 F HA 0.302 4.830 4.527 0.001 0.000 0.359 112 F C -0.324 175.321 175.800 -0.258 0.000 1.122 112 F CA -0.284 57.457 58.000 -0.432 0.000 1.120 112 F CB 1.044 39.795 39.000 -0.416 0.000 1.142 112 F HN -0.402 nan 8.300 nan 0.000 0.483 113 T N 7.576 121.541 114.554 -0.982 0.000 2.879 113 T HA 0.279 4.629 4.350 0.001 0.000 0.290 113 T C -0.928 173.155 174.700 -1.029 0.000 0.993 113 T CA -0.570 61.051 62.100 -0.798 0.000 0.975 113 T CB 1.398 70.035 68.868 -0.384 0.000 0.981 113 T HN 0.598 nan 8.240 nan 0.000 0.439 114 L N 5.359 126.068 121.223 -0.856 0.000 2.565 114 L HA 0.359 4.699 4.340 0.001 0.000 0.275 114 L C -0.022 176.635 176.870 -0.356 0.000 1.137 114 L CA 0.485 54.964 54.840 -0.602 0.000 0.915 114 L CB -0.780 41.049 42.059 -0.384 0.000 1.232 114 L HN 0.826 nan 8.230 nan 0.000 0.473 115 N N 0.603 119.118 118.700 -0.308 0.000 2.902 115 N HA 0.384 5.125 4.740 0.001 0.000 0.268 115 N C -0.731 174.714 175.510 -0.108 0.000 1.450 115 N CA -0.327 52.617 53.050 -0.177 0.000 0.819 115 N CB 0.830 39.219 38.487 -0.163 0.000 1.540 115 N HN 0.242 nan 8.380 nan 0.000 0.545 116 S N -0.863 114.805 115.700 -0.054 0.000 3.456 116 S HA 0.321 4.791 4.470 0.001 0.000 0.229 116 S C 0.036 174.625 174.600 -0.017 0.000 1.416 116 S CA -0.206 57.993 58.200 -0.001 0.000 1.197 116 S CB -0.949 62.260 63.200 0.014 0.000 1.201 116 S HN 0.531 nan 8.310 nan 0.000 0.479 117 L N 0.447 121.639 121.223 -0.052 0.000 3.610 117 L HA 0.166 4.507 4.340 0.001 0.000 0.362 117 L C 1.839 178.635 176.870 -0.124 0.000 1.003 117 L CA 1.228 56.028 54.840 -0.066 0.000 1.443 117 L CB 0.015 42.050 42.059 -0.040 0.000 2.184 117 L HN 0.605 nan 8.230 nan 0.000 0.613 118 T N -3.985 110.474 114.554 -0.159 0.000 3.000 118 T HA 0.288 4.639 4.350 0.001 0.000 0.248 118 T C 1.739 176.542 174.700 0.172 0.000 1.034 118 T CA 0.630 62.705 62.100 -0.042 0.000 1.060 118 T CB 0.008 68.742 68.868 -0.224 0.000 0.983 118 T HN 0.091 nan 8.240 nan 0.000 0.482 119 A N 2.490 125.372 122.820 0.103 0.000 1.863 119 A HA -0.250 4.070 4.320 0.001 0.000 0.218 119 A C 2.046 179.741 177.584 0.186 0.000 1.233 119 A CA 2.496 54.611 52.037 0.131 0.000 0.655 119 A CB -1.534 17.503 19.000 0.062 0.000 0.839 119 A HN 0.674 nan 8.150 nan 0.000 0.454 120 H N -0.562 118.517 119.070 0.016 0.000 2.254 120 H HA -0.123 4.434 4.556 0.001 0.000 0.294 120 H C 2.284 177.637 175.328 0.043 0.000 1.071 120 H CA 2.134 58.125 56.048 -0.095 0.000 1.228 120 H CB -0.333 29.206 29.762 -0.371 0.000 1.358 120 H HN 0.509 nan 8.280 nan 0.000 0.495 121 R N -0.423 120.208 120.500 0.218 0.000 2.127 121 R HA -0.160 4.181 4.340 0.001 0.000 0.238 121 R C 2.233 178.712 176.300 0.297 0.000 1.134 121 R CA 1.478 57.711 56.100 0.222 0.000 0.975 121 R CB -0.554 29.865 30.300 0.198 0.000 0.865 121 R HN 0.305 nan 8.270 nan 0.000 0.447 122 F N 1.409 121.499 119.950 0.233 0.000 2.102 122 F HA -0.181 4.347 4.527 0.001 0.000 0.298 122 F C 1.983 177.770 175.800 -0.022 0.000 1.105 122 F CA 1.178 59.234 58.000 0.093 0.000 1.239 122 F CB -0.234 38.778 39.000 0.020 0.000 0.991 122 F HN -0.084 nan 8.300 nan 0.000 0.474 123 L N 0.314 121.557 121.223 0.033 0.000 2.017 123 L HA -0.128 4.213 4.340 0.001 0.000 0.208 123 L C 2.257 179.017 176.870 -0.182 0.000 1.073 123 L CA 1.681 56.424 54.840 -0.160 0.000 0.745 123 L CB -1.155 40.835 42.059 -0.115 0.000 0.894 123 L HN 0.371 nan 8.230 nan 0.000 0.432 124 L N -1.425 119.811 121.223 0.021 0.000 2.191 124 L HA -0.168 4.172 4.340 0.001 0.000 0.212 124 L C 2.096 178.881 176.870 -0.142 0.000 1.103 124 L CA 2.216 57.068 54.840 0.021 0.000 0.769 124 L CB -0.787 41.383 42.059 0.185 0.000 0.908 124 L HN 0.320 nan 8.230 nan 0.000 0.438 125 T N -0.299 114.119 114.554 -0.227 0.000 2.706 125 T HA -0.034 4.317 4.350 0.001 0.000 0.255 125 T C 1.943 176.269 174.700 -0.623 0.000 1.048 125 T CA 1.191 63.076 62.100 -0.357 0.000 1.153 125 T CB -0.684 68.044 68.868 -0.234 0.000 0.865 125 T HN 0.479 nan 8.240 nan 0.000 0.414 126 A N 0.976 123.239 122.820 -0.927 0.000 1.958 126 A HA -0.213 4.107 4.320 0.001 0.000 0.221 126 A C 2.487 179.855 177.584 -0.360 0.000 1.178 126 A CA 2.433 53.996 52.037 -0.789 0.000 0.642 126 A CB -1.379 17.113 19.000 -0.846 0.000 0.816 126 A HN 0.476 nan 8.150 nan 0.000 0.453 127 T N -1.005 113.349 114.554 -0.334 0.000 2.857 127 T HA -0.064 4.287 4.350 0.001 0.000 0.266 127 T C 1.880 176.408 174.700 -0.286 0.000 1.048 127 T CA 2.052 64.032 62.100 -0.199 0.000 1.139 127 T CB -0.329 68.482 68.868 -0.095 0.000 0.874 127 T HN 0.762 nan 8.240 nan 0.000 0.455 128 T N -0.762 113.536 114.554 -0.427 0.000 3.188 128 T HA 0.239 4.590 4.350 0.001 0.000 0.250 128 T C 1.329 175.792 174.700 -0.394 0.000 1.077 128 T CA 0.013 61.702 62.100 -0.685 0.000 0.967 128 T CB 0.117 68.461 68.868 -0.875 0.000 1.006 128 T HN 0.166 nan 8.240 nan 0.000 0.552 129 V N 0.177 119.936 119.914 -0.259 0.000 3.219 129 V HA 0.408 4.528 4.120 0.001 0.000 0.240 129 V C 2.958 179.062 176.094 0.016 0.000 1.222 129 V CA 0.607 62.824 62.300 -0.139 0.000 1.181 129 V CB -0.483 31.200 31.823 -0.233 0.000 0.941 129 V HN 0.521 nan 8.190 nan 0.000 0.471 130 A N 0.648 123.522 122.820 0.090 0.000 1.902 130 A HA -0.197 4.124 4.320 0.001 0.000 0.217 130 A C 2.314 179.925 177.584 0.044 0.000 1.181 130 A CA 2.716 54.823 52.037 0.117 0.000 0.623 130 A CB -0.859 18.115 19.000 -0.042 0.000 0.818 130 A HN 0.490 nan 8.150 nan 0.000 0.443 131 T N 0.133 114.686 114.554 -0.002 0.000 2.701 131 T HA -0.117 4.233 4.350 0.001 0.000 0.263 131 T C 1.885 176.634 174.700 0.082 0.000 1.040 131 T CA 1.676 63.810 62.100 0.057 0.000 1.147 131 T CB -0.236 68.678 68.868 0.077 0.000 0.865 131 T HN 0.532 nan 8.240 nan 0.000 0.426 132 K N 0.568 120.967 120.400 -0.002 0.000 2.280 132 K HA 0.019 4.339 4.320 0.001 0.000 0.202 132 K C 2.216 178.735 176.600 -0.134 0.000 1.047 132 K CA 0.994 57.203 56.287 -0.130 0.000 0.942 132 K CB -0.110 32.296 32.500 -0.157 0.000 0.739 132 K HN 0.394 nan 8.250 nan 0.000 0.457 133 G N -0.383 108.409 108.800 -0.013 0.000 3.044 133 G HA2 0.104 4.065 3.960 0.001 0.000 0.223 133 G HA3 0.104 4.065 3.960 0.001 0.000 0.223 133 G C 1.016 175.958 174.900 0.069 0.000 1.123 133 G CA -0.137 44.984 45.100 0.035 0.000 0.765 133 G HN 0.075 nan 8.290 nan 0.000 0.546 134 L N -0.447 120.821 121.223 0.075 0.000 3.174 134 L HA 0.368 4.708 4.340 0.001 0.000 0.283 134 L C 0.015 176.935 176.870 0.082 0.000 1.187 134 L CA -0.254 54.634 54.840 0.081 0.000 1.018 134 L CB 0.816 42.924 42.059 0.081 0.000 1.433 134 L HN 0.018 nan 8.230 nan 0.000 0.593 135 C N -0.313 119.057 119.300 0.116 0.000 2.562 135 C HA 0.367 4.827 4.460 0.001 0.000 0.332 135 C C 1.185 176.304 174.990 0.216 0.000 1.201 135 C CA -0.618 58.487 59.018 0.146 0.000 1.803 135 C CB 2.140 29.977 27.740 0.163 0.000 2.328 135 C HN 0.257 nan 8.230 nan 0.000 0.500 136 D N 0.367 120.860 120.400 0.154 0.000 2.162 136 D HA -0.013 4.628 4.640 0.001 0.000 0.205 136 D C 0.856 177.212 176.300 0.093 0.000 0.964 136 D CA 1.186 55.271 54.000 0.142 0.000 0.847 136 D CB -0.035 40.796 40.800 0.051 0.000 0.988 136 D HN 0.480 nan 8.370 nan 0.000 0.480 137 S N -0.187 115.542 115.700 0.047 0.000 2.475 137 S HA 0.499 4.970 4.470 0.001 0.000 0.281 137 S C -0.752 173.892 174.600 0.073 0.000 1.198 137 S CA -0.757 57.394 58.200 -0.083 0.000 1.063 137 S CB -0.222 62.940 63.200 -0.064 0.000 0.972 137 S HN 0.100 nan 8.310 nan 0.000 0.486 138 F N 1.117 121.096 119.950 0.048 0.000 2.662 138 F HA 0.784 5.311 4.527 0.001 0.000 0.312 138 F C -0.368 175.451 175.800 0.031 0.000 1.113 138 F CA -1.100 56.968 58.000 0.114 0.000 0.951 138 F CB 0.856 39.952 39.000 0.160 0.000 1.344 138 F HN 0.316 nan 8.300 nan 0.000 0.462 139 S N -0.209 115.636 115.700 0.242 0.000 2.718 139 S HA 0.674 5.145 4.470 0.001 0.000 0.300 139 S C -0.484 174.142 174.600 0.044 0.000 1.117 139 S CA -0.551 57.558 58.200 -0.152 0.000 1.002 139 S CB 1.685 64.523 63.200 -0.603 0.000 1.092 139 S HN 0.883 nan 8.310 nan 0.000 0.542 140 T N 0.318 114.868 114.554 -0.008 0.000 2.802 140 T HA 0.187 4.537 4.350 0.001 0.000 0.305 140 T C 1.140 175.937 174.700 0.161 0.000 1.053 140 T CA -0.440 61.730 62.100 0.116 0.000 1.058 140 T CB 0.113 69.028 68.868 0.078 0.000 0.988 140 T HN 0.587 nan 8.240 nan 0.000 0.539 141 N N 0.818 119.659 118.700 0.234 0.000 2.058 141 N HA -0.172 4.568 4.740 0.001 0.000 0.191 141 N C 2.386 178.014 175.510 0.197 0.000 1.037 141 N CA 1.077 54.292 53.050 0.275 0.000 0.848 141 N CB -0.446 38.154 38.487 0.188 0.000 1.021 141 N HN 0.787 nan 8.380 nan 0.000 0.422 142 A N 1.256 124.156 122.820 0.134 0.000 1.954 142 A HA -0.310 4.011 4.320 0.001 0.000 0.222 142 A C 1.985 179.627 177.584 0.096 0.000 1.199 142 A CA 2.210 54.307 52.037 0.102 0.000 0.657 142 A CB -1.169 17.879 19.000 0.081 0.000 0.823 142 A HN 0.507 nan 8.150 nan 0.000 0.463 143 H N -2.265 116.787 119.070 -0.031 0.000 2.299 143 H HA -0.121 4.436 4.556 0.001 0.000 0.302 143 H C 1.860 177.152 175.328 -0.060 0.000 1.078 143 H CA 2.141 58.130 56.048 -0.099 0.000 1.323 143 H CB -0.399 29.226 29.762 -0.229 0.000 1.381 143 H HN 0.500 nan 8.280 nan 0.000 0.498 144 Y N 0.400 120.718 120.300 0.029 0.000 2.114 144 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 144 Y C 2.880 178.751 175.900 -0.048 0.000 1.165 144 Y CA 1.394 59.475 58.100 -0.032 0.000 1.148 144 Y CB -1.183 37.304 38.460 0.046 0.000 0.972 144 Y HN 0.413 nan 8.280 nan 0.000 0.504 145 A N 0.035 122.949 122.820 0.156 0.000 1.883 145 A HA -0.282 4.039 4.320 0.001 0.000 0.217 145 A C 2.309 179.921 177.584 0.046 0.000 1.186 145 A CA 2.126 54.222 52.037 0.099 0.000 0.624 145 A CB -0.800 18.257 19.000 0.096 0.000 0.822 145 A HN 0.456 nan 8.150 nan 0.000 0.444 146 K N -0.392 120.008 120.400 -0.000 0.000 2.032 146 K HA -0.133 4.188 4.320 0.001 0.000 0.209 146 K C 1.828 178.386 176.600 -0.070 0.000 1.048 146 K CA 1.853 58.119 56.287 -0.034 0.000 0.927 146 K CB -0.326 32.144 32.500 -0.050 0.000 0.712 146 K HN 0.231 nan 8.250 nan 0.000 0.441 147 V N 0.592 120.424 119.914 -0.136 0.000 2.343 147 V HA -0.164 3.957 4.120 0.001 0.000 0.247 147 V C 2.367 178.417 176.094 -0.072 0.000 1.051 147 V CA 2.134 64.343 62.300 -0.151 0.000 1.036 147 V CB -0.731 30.977 31.823 -0.192 0.000 0.654 147 V HN 0.636 nan 8.190 nan 0.000 0.451 148 G N -0.872 107.932 108.800 0.006 0.000 2.534 148 G HA2 0.219 4.180 3.960 0.001 0.000 0.217 148 G HA3 0.219 4.180 3.960 0.001 0.000 0.217 148 G C 1.249 176.308 174.900 0.265 0.000 1.128 148 G CA 0.768 45.949 45.100 0.136 0.000 0.784 148 G HN 1.091 nan 8.290 nan 0.000 0.542 149 G N -1.214 107.665 108.800 0.132 0.000 2.149 149 G HA2 -0.013 3.947 3.960 0.001 0.000 0.235 149 G HA3 -0.013 3.947 3.960 0.001 0.000 0.235 149 G C 0.255 175.208 174.900 0.089 0.000 1.018 149 G CA 0.638 45.804 45.100 0.110 0.000 0.728 149 G HN 1.556 nan 8.290 nan 0.000 0.508 150 V N -3.566 116.399 119.914 0.085 0.000 3.019 150 V HA 0.854 4.974 4.120 0.001 0.000 0.317 150 V C 0.744 176.871 176.094 0.055 0.000 1.094 150 V CA -1.774 60.565 62.300 0.063 0.000 1.000 150 V CB 1.476 33.338 31.823 0.066 0.000 1.060 150 V HN 0.348 nan 8.190 nan 0.000 0.443 151 R N 0.709 121.239 120.500 0.049 0.000 2.643 151 R HA 0.191 4.532 4.340 0.001 0.000 0.270 151 R C 1.252 177.597 176.300 0.075 0.000 1.061 151 R CA 0.419 56.554 56.100 0.059 0.000 1.107 151 R CB 0.701 31.038 30.300 0.062 0.000 0.999 151 R HN 1.038 nan 8.270 nan 0.000 0.460 152 C N 2.478 121.830 119.300 0.088 0.000 2.440 152 C HA -0.104 4.357 4.460 0.001 0.000 0.278 152 C C 2.382 177.456 174.990 0.140 0.000 1.295 152 C CA 0.795 59.874 59.018 0.102 0.000 1.738 152 C CB -1.104 26.691 27.740 0.092 0.000 1.987 152 C HN 0.841 nan 8.230 nan 0.000 0.492 153 H N -0.142 118.945 119.070 0.028 0.000 2.421 153 H HA -0.128 4.429 4.556 0.001 0.000 0.298 153 H C 2.132 177.468 175.328 0.014 0.000 1.087 153 H CA 1.780 57.840 56.048 0.020 0.000 1.330 153 H CB 0.032 29.803 29.762 0.015 0.000 1.388 153 H HN 0.639 nan 8.280 nan 0.000 0.526 154 E N 0.221 120.413 120.200 -0.013 0.000 2.047 154 E HA -0.163 4.188 4.350 0.001 0.000 0.191 154 E C 2.271 178.834 176.600 -0.061 0.000 0.987 154 E CA 0.977 57.329 56.400 -0.081 0.000 0.799 154 E CB 0.004 29.688 29.700 -0.026 0.000 0.752 154 E HN 0.285 nan 8.360 nan 0.000 0.449 155 L N 1.543 122.766 121.223 0.001 0.000 2.046 155 L HA -0.181 4.160 4.340 0.001 0.000 0.208 155 L C 1.487 178.356 176.870 -0.002 0.000 1.077 155 L CA 1.787 56.632 54.840 0.009 0.000 0.747 155 L CB -0.438 41.652 42.059 0.051 0.000 0.896 155 L HN 0.097 nan 8.230 nan 0.000 0.432 156 N N -0.022 118.692 118.700 0.024 0.000 2.036 156 N HA -0.247 4.494 4.740 0.001 0.000 0.195 156 N C 1.940 177.444 175.510 -0.009 0.000 1.037 156 N CA 2.051 55.125 53.050 0.039 0.000 0.855 156 N CB -0.404 38.154 38.487 0.119 0.000 1.033 156 N HN 0.611 nan 8.380 nan 0.000 0.423 157 I N -0.927 119.596 120.570 -0.078 0.000 2.163 157 I HA -0.181 3.990 4.170 0.001 0.000 0.240 157 I C 2.117 178.174 176.117 -0.100 0.000 1.081 157 I CA 1.057 62.293 61.300 -0.107 0.000 1.353 157 I CB -0.701 37.184 38.000 -0.192 0.000 1.054 157 I HN 0.012 nan 8.210 nan 0.000 0.407 158 L N 1.610 122.761 121.223 -0.119 0.000 2.030 158 L HA -0.310 4.031 4.340 0.001 0.000 0.222 158 L C 2.793 179.642 176.870 -0.035 0.000 1.082 158 L CA 2.523 57.291 54.840 -0.120 0.000 0.785 158 L CB -1.315 40.689 42.059 -0.091 0.000 0.895 158 L HN 0.548 nan 8.230 nan 0.000 0.439 159 E N -1.202 118.979 120.200 -0.032 0.000 2.051 159 E HA -0.284 4.067 4.350 0.001 0.000 0.192 159 E C 2.034 178.630 176.600 -0.006 0.000 0.991 159 E CA 1.438 57.824 56.400 -0.024 0.000 0.799 159 E CB -0.181 29.499 29.700 -0.034 0.000 0.748 159 E HN 0.534 nan 8.360 nan 0.000 0.449 160 N N 0.977 119.662 118.700 -0.025 0.000 2.120 160 N HA -0.196 4.545 4.740 0.001 0.000 0.188 160 N C 1.495 176.958 175.510 -0.078 0.000 1.024 160 N CA 1.846 54.870 53.050 -0.044 0.000 0.852 160 N CB -0.415 38.061 38.487 -0.017 0.000 1.003 160 N HN 0.253 nan 8.380 nan 0.000 0.424 161 D N -1.128 119.234 120.400 -0.063 0.000 2.092 161 D HA -0.201 4.439 4.640 0.001 0.000 0.193 161 D C 1.805 178.065 176.300 -0.066 0.000 0.994 161 D CA 1.245 55.195 54.000 -0.082 0.000 0.828 161 D CB -0.364 40.372 40.800 -0.107 0.000 0.963 161 D HN 0.315 nan 8.370 nan 0.000 0.450 162 F N 0.619 120.510 119.950 -0.099 0.000 2.095 162 F HA -0.097 4.430 4.527 0.001 0.000 0.298 162 F C 1.901 177.525 175.800 -0.293 0.000 1.104 162 F CA 1.243 59.161 58.000 -0.138 0.000 1.232 162 F CB -0.235 38.684 39.000 -0.136 0.000 0.987 162 F HN 0.014 nan 8.300 nan 0.000 0.475 163 L N 0.158 121.270 121.223 -0.185 0.000 2.131 163 L HA -0.240 4.100 4.340 0.001 0.000 0.210 163 L C 2.424 178.898 176.870 -0.659 0.000 1.092 163 L CA 1.510 56.011 54.840 -0.566 0.000 0.759 163 L CB -0.653 40.966 42.059 -0.733 0.000 0.903 163 L HN 0.117 nan 8.230 nan 0.000 0.435 164 K N -0.586 119.569 120.400 -0.409 0.000 2.062 164 K HA -0.078 4.242 4.320 0.001 0.000 0.205 164 K C 2.232 178.647 176.600 -0.308 0.000 1.051 164 K CA 0.708 56.826 56.287 -0.282 0.000 0.941 164 K CB -0.027 32.366 32.500 -0.178 0.000 0.719 164 K HN 0.157 nan 8.250 nan 0.000 0.440 165 R N 0.520 120.773 120.500 -0.413 0.000 2.148 165 R HA -0.044 4.296 4.340 0.001 0.000 0.227 165 R C 1.841 177.897 176.300 -0.406 0.000 1.103 165 R CA 0.893 56.719 56.100 -0.457 0.000 0.983 165 R CB -0.257 29.676 30.300 -0.611 0.000 0.874 165 R HN 0.079 nan 8.270 nan 0.000 0.451 166 V N 0.429 120.033 119.914 -0.516 0.000 3.578 166 V HA 0.063 4.184 4.120 0.001 0.000 0.290 166 V C -0.241 175.715 176.094 -0.230 0.000 1.376 166 V CA -0.208 61.832 62.300 -0.433 0.000 1.083 166 V CB -0.754 30.650 31.823 -0.698 0.000 0.911 166 V HN 0.267 nan 8.190 nan 0.000 0.433 167 N N 0.695 119.284 118.700 -0.186 0.000 2.714 167 N HA -0.275 4.466 4.740 0.001 0.000 0.252 167 N C -0.027 175.581 175.510 0.163 0.000 1.014 167 N CA 0.705 53.764 53.050 0.015 0.000 0.735 167 N CB -1.669 36.845 38.487 0.046 0.000 0.924 167 N HN 0.609 nan 8.380 nan 0.000 0.540 168 Y N -3.425 116.825 120.300 -0.083 0.000 4.469 168 Y HA -0.372 4.179 4.550 0.001 0.000 0.220 168 Y C 0.795 176.698 175.900 0.005 0.000 1.078 168 Y CA 0.989 59.070 58.100 -0.032 0.000 1.881 168 Y CB -1.550 36.907 38.460 -0.005 0.000 1.608 168 Y HN 0.369 nan 8.280 nan 0.000 0.634 169 R N 1.602 122.158 120.500 0.093 0.000 3.710 169 R HA 0.270 4.611 4.340 0.001 0.000 0.201 169 R C 1.337 177.722 176.300 0.141 0.000 1.641 169 R CA 0.455 56.628 56.100 0.122 0.000 1.390 169 R CB -0.459 29.909 30.300 0.113 0.000 1.341 169 R HN 0.666 nan 8.270 nan 0.000 0.728 170 I N -2.282 118.404 120.570 0.193 0.000 3.645 170 I HA 0.164 4.334 4.170 0.001 0.000 0.300 170 I C 0.468 176.840 176.117 0.426 0.000 1.260 170 I CA 0.063 61.545 61.300 0.304 0.000 1.365 170 I CB 0.360 38.525 38.000 0.275 0.000 1.077 170 I HN 0.115 nan 8.210 nan 0.000 0.439 171 I N 5.369 126.105 120.570 0.277 0.000 2.421 171 I HA 0.176 4.347 4.170 0.001 0.000 0.291 171 I C -1.970 174.238 176.117 0.152 0.000 1.089 171 I CA -1.631 59.794 61.300 0.208 0.000 1.354 171 I CB 0.272 38.371 38.000 0.164 0.000 1.413 171 I HN -0.035 nan 8.210 nan 0.000 0.513 172 P HA 0.136 nan 4.420 nan 0.000 0.259 172 P C -0.355 176.797 177.300 -0.248 0.000 1.635 172 P CA 0.118 63.052 63.100 -0.278 0.000 1.199 172 P CB 0.074 31.409 31.700 -0.609 0.000 1.850 173 R N 1.450 121.828 120.500 -0.205 0.000 2.758 173 R HA 0.230 4.570 4.340 0.001 0.000 0.265 173 R C 1.160 177.381 176.300 -0.131 0.000 1.016 173 R CA -0.749 55.123 56.100 -0.380 0.000 1.040 173 R CB 1.001 30.916 30.300 -0.641 0.000 1.152 173 R HN 0.088 nan 8.270 nan 0.000 0.503 174 D N 0.787 121.117 120.400 -0.116 0.000 2.120 174 D HA -0.182 4.459 4.640 0.001 0.000 0.191 174 D C 1.159 177.563 176.300 0.175 0.000 0.994 174 D CA 1.916 55.933 54.000 0.029 0.000 0.838 174 D CB -0.201 40.554 40.800 -0.074 0.000 0.976 174 D HN 0.601 nan 8.370 nan 0.000 0.447 175 H N -0.385 118.888 119.070 0.337 0.000 2.556 175 H HA 0.025 4.582 4.556 0.001 0.000 0.268 175 H C 1.536 176.986 175.328 0.204 0.000 0.996 175 H CA -0.129 56.026 56.048 0.180 0.000 1.157 175 H CB 0.080 29.831 29.762 -0.019 0.000 1.355 175 H HN 0.041 nan 8.280 nan 0.000 0.597 176 N N 1.394 120.295 118.700 0.336 0.000 2.036 176 N HA -0.179 4.562 4.740 0.001 0.000 0.195 176 N C 1.607 177.264 175.510 0.244 0.000 1.037 176 N CA 1.411 54.635 53.050 0.289 0.000 0.855 176 N CB -0.130 38.527 38.487 0.283 0.000 1.033 176 N HN 0.332 nan 8.380 nan 0.000 0.423 177 I N -0.435 120.292 120.570 0.262 0.000 2.163 177 I HA -0.299 3.871 4.170 0.001 0.000 0.243 177 I C 2.004 178.188 176.117 0.112 0.000 1.085 177 I CA 1.313 62.714 61.300 0.167 0.000 1.347 177 I CB -0.683 37.419 38.000 0.171 0.000 1.044 177 I HN 0.236 nan 8.210 nan 0.000 0.408 178 T N 1.211 115.839 114.554 0.122 0.000 2.720 178 T HA -0.165 4.186 4.350 0.001 0.000 0.268 178 T C 1.901 176.616 174.700 0.025 0.000 1.037 178 T CA 1.388 63.524 62.100 0.060 0.000 1.144 178 T CB -0.232 68.661 68.868 0.042 0.000 0.864 178 T HN 0.242 nan 8.240 nan 0.000 0.444 179 L N -0.033 121.222 121.223 0.054 0.000 2.179 179 L HA 0.003 4.344 4.340 0.001 0.000 0.208 179 L C 2.864 179.749 176.870 0.026 0.000 1.096 179 L CA 0.483 55.329 54.840 0.010 0.000 0.779 179 L CB -0.407 41.692 42.059 0.066 0.000 0.922 179 L HN 0.407 nan 8.230 nan 0.000 0.443 180 C N -0.949 118.385 119.300 0.057 0.000 2.446 180 C HA -0.137 4.324 4.460 0.001 0.000 0.277 180 C C 3.166 178.161 174.990 0.010 0.000 1.275 180 C CA 1.293 60.331 59.018 0.033 0.000 1.727 180 C CB -0.394 27.361 27.740 0.026 0.000 2.010 180 C HN 0.492 nan 8.230 nan 0.000 0.486 181 S N 0.599 116.307 115.700 0.013 0.000 2.343 181 S HA -0.111 4.359 4.470 0.001 0.000 0.219 181 S C 1.588 176.188 174.600 0.000 0.000 1.033 181 S CA 1.964 60.169 58.200 0.009 0.000 1.014 181 S CB -0.392 62.816 63.200 0.013 0.000 0.915 181 S HN 0.663 nan 8.310 nan 0.000 0.435 182 I N 1.322 121.882 120.570 -0.016 0.000 2.208 182 I HA -0.197 3.973 4.170 0.001 0.000 0.245 182 I C 2.549 178.652 176.117 -0.022 0.000 1.097 182 I CA 1.334 62.616 61.300 -0.030 0.000 1.363 182 I CB -0.315 37.643 38.000 -0.069 0.000 1.051 182 I HN 0.377 nan 8.210 nan 0.000 0.413 183 E N 0.620 120.808 120.200 -0.020 0.000 2.418 183 E HA -0.164 4.186 4.350 0.001 0.000 0.197 183 E C 1.090 177.693 176.600 0.006 0.000 1.026 183 E CA 0.111 56.509 56.400 -0.004 0.000 0.862 183 E CB 0.256 29.965 29.700 0.015 0.000 0.799 183 E HN 0.369 nan 8.360 nan 0.000 0.518 184 Q N 0.938 120.740 119.800 0.003 0.000 2.471 184 Q HA 0.082 4.422 4.340 0.001 0.000 0.223 184 Q C -0.635 175.372 176.000 0.011 0.000 1.045 184 Q CA 0.101 55.906 55.803 0.003 0.000 0.956 184 Q CB 0.738 29.479 28.738 0.005 0.000 1.249 184 Q HN -0.127 nan 8.270 nan 0.000 0.549 185 K N 1.737 122.142 120.400 0.009 0.000 2.469 185 K HA 0.021 4.341 4.320 0.001 0.000 0.274 185 K C -0.560 176.054 176.600 0.023 0.000 0.983 185 K CA 0.216 56.510 56.287 0.012 0.000 0.974 185 K CB 0.413 32.917 32.500 0.006 0.000 0.913 185 K HN 0.405 nan 8.250 nan 0.000 0.493 186 Q N 2.243 122.056 119.800 0.022 0.000 2.353 186 Q HA 0.259 4.600 4.340 0.001 0.000 0.268 186 Q C -0.914 175.095 176.000 0.014 0.000 1.045 186 Q CA -0.704 55.124 55.803 0.042 0.000 0.811 186 Q CB 2.219 30.988 28.738 0.052 0.000 1.305 186 Q HN 0.389 nan 8.270 nan 0.000 0.447 187 K N 1.289 121.693 120.400 0.007 0.000 2.205 187 K HA 0.239 4.560 4.320 0.001 0.000 0.279 187 K C -0.103 176.395 176.600 -0.169 0.000 1.027 187 K CA -0.690 55.505 56.287 -0.154 0.000 0.932 187 K CB 0.852 33.142 32.500 -0.350 0.000 1.032 187 K HN 0.111 nan 8.250 nan 0.000 0.466 188 K N 3.094 123.388 120.400 -0.177 0.000 2.379 188 K HA 0.157 4.477 4.320 0.001 0.000 0.284 188 K C -1.207 175.251 176.600 -0.237 0.000 1.044 188 K CA 0.287 56.516 56.287 -0.097 0.000 0.974 188 K CB 0.080 32.544 32.500 -0.060 0.000 0.962 188 K HN 0.280 nan 8.250 nan 0.000 0.474 189 F N 2.633 122.580 119.950 -0.005 0.000 2.497 189 F HA 0.169 4.697 4.527 0.001 0.000 0.331 189 F C 1.633 177.431 175.800 -0.005 0.000 1.060 189 F CA -0.550 57.448 58.000 -0.005 0.000 0.989 189 F CB 1.101 40.097 39.000 -0.005 0.000 1.245 189 F HN 0.358 nan 8.300 nan 0.000 0.486 190 V N -0.640 119.390 119.914 0.192 0.000 2.548 190 V HA 0.069 4.189 4.120 0.001 0.000 0.249 190 V C 0.551 176.702 176.094 0.095 0.000 1.055 190 V CA 1.165 63.527 62.300 0.103 0.000 1.065 190 V CB -0.651 31.214 31.823 0.071 0.000 0.681 190 V HN 0.472 nan 8.190 nan 0.000 0.462 191 I N 1.539 122.178 120.570 0.115 0.000 2.406 191 I HA 0.395 4.566 4.170 0.001 0.000 0.290 191 I C -0.736 175.406 176.117 0.042 0.000 0.999 191 I CA -0.643 60.691 61.300 0.056 0.000 1.124 191 I CB 1.585 39.598 38.000 0.021 0.000 1.289 191 I HN 0.091 nan 8.210 nan 0.000 0.441 192 D N 7.800 128.217 120.400 0.027 0.000 2.417 192 D HA 0.083 4.724 4.640 0.001 0.000 0.250 192 D C 0.391 176.668 176.300 -0.039 0.000 1.166 192 D CA 0.137 54.144 54.000 0.011 0.000 0.881 192 D CB 1.023 41.830 40.800 0.011 0.000 1.164 192 D HN 0.287 nan 8.370 nan 0.000 0.467 193 K N 1.772 122.127 120.400 -0.074 0.000 2.614 193 K HA 0.085 4.406 4.320 0.001 0.000 0.275 193 K C 0.759 177.314 176.600 -0.074 0.000 1.055 193 K CA -0.470 55.749 56.287 -0.114 0.000 0.961 193 K CB 0.060 32.460 32.500 -0.168 0.000 1.220 193 K HN 0.593 nan 8.250 nan 0.000 0.491 205 S N 1.014 116.746 115.700 0.053 0.000 2.551 205 S HA 0.266 4.737 4.470 0.001 0.000 0.325 205 S C -1.201 173.347 174.600 -0.085 0.000 0.963 205 S CA -0.436 57.783 58.200 0.031 0.000 0.876 205 S CB 0.297 63.525 63.200 0.046 0.000 1.132 205 S HN 0.477 nan 8.310 nan 0.000 0.458 206 Y N 2.658 123.017 120.300 0.098 0.000 2.555 206 Y HA 0.313 4.863 4.550 0.001 0.000 0.259 206 Y C 0.943 176.869 175.900 0.044 0.000 1.179 206 Y CA -0.346 57.782 58.100 0.047 0.000 1.230 206 Y CB 0.683 39.127 38.460 -0.026 0.000 1.146 206 Y HN 0.464 nan 8.280 nan 0.000 0.526 207 V N 2.512 122.523 119.914 0.161 0.000 2.644 207 V HA -0.187 3.933 4.120 0.001 0.000 0.305 207 V C 0.829 176.980 176.094 0.096 0.000 1.053 207 V CA 0.900 63.267 62.300 0.112 0.000 1.186 207 V CB 0.032 31.903 31.823 0.081 0.000 0.895 207 V HN 0.734 nan 8.190 nan 0.000 0.490 208 N N 0.888 119.639 118.700 0.084 0.000 2.319 208 N HA -0.221 4.519 4.740 0.001 0.000 0.215 208 N C 0.840 176.398 175.510 0.079 0.000 1.091 208 N CA 1.723 54.816 53.050 0.071 0.000 2.762 208 N CB -0.705 37.818 38.487 0.059 0.000 0.823 208 N HN 0.782 nan 8.380 nan 0.000 0.453 209 R N 4.230 124.790 120.500 0.100 0.000 2.523 209 R HA 0.093 4.433 4.340 0.001 0.000 0.281 209 R C -2.401 173.954 176.300 0.091 0.000 0.969 209 R CA -0.290 55.872 56.100 0.104 0.000 1.093 209 R CB 0.213 30.601 30.300 0.147 0.000 0.917 209 R HN 0.119 nan 8.270 nan 0.000 0.408 210 P HA 0.037 nan 4.420 nan 0.000 0.268 210 P C -0.794 176.549 177.300 0.072 0.000 1.205 210 P CA 0.152 63.291 63.100 0.065 0.000 0.771 210 P CB 0.493 32.228 31.700 0.057 0.000 0.858 211 K N 1.318 121.764 120.400 0.076 0.000 3.048 211 K HA -0.262 4.059 4.320 0.001 0.000 0.274 211 K C 0.428 177.121 176.600 0.156 0.000 1.098 211 K CA 0.913 57.261 56.287 0.102 0.000 0.807 211 K CB -1.934 30.629 32.500 0.105 0.000 1.217 211 K HN 0.517 nan 8.250 nan 0.000 0.477 212 S N -1.710 114.055 115.700 0.110 0.000 3.533 212 S HA -0.238 4.232 4.470 0.001 0.000 0.347 212 S C 0.941 175.429 174.600 -0.186 0.000 1.101 212 S CA 1.867 60.114 58.200 0.077 0.000 1.009 212 S CB -1.461 61.826 63.200 0.145 0.000 0.916 212 S HN 1.425 nan 8.310 nan 0.000 0.496 213 G N -0.989 107.715 108.800 -0.159 0.000 2.176 213 G HA2 -0.290 3.670 3.960 0.001 0.000 0.232 213 G HA3 -0.290 3.670 3.960 0.001 0.000 0.232 213 G C -0.189 174.439 174.900 -0.454 0.000 0.986 213 G CA 0.167 45.032 45.100 -0.392 0.000 0.643 213 G HN 0.807 nan 8.290 nan 0.000 0.522 214 Y N 2.032 122.249 120.300 -0.139 0.000 2.821 214 Y HA 0.436 4.986 4.550 0.001 0.000 0.331 214 Y C 1.259 177.139 175.900 -0.033 0.000 1.251 214 Y CA -0.156 57.885 58.100 -0.099 0.000 1.494 214 Y CB 0.050 38.458 38.460 -0.088 0.000 1.493 214 Y HN 0.334 nan 8.280 nan 0.000 0.496 215 N N -1.077 117.665 118.700 0.071 0.000 2.082 215 N HA 0.018 4.759 4.740 0.001 0.000 0.228 215 N C 1.058 176.617 175.510 0.082 0.000 1.341 215 N CA 0.184 53.288 53.050 0.090 0.000 0.873 215 N CB 0.515 39.050 38.487 0.079 0.000 1.137 215 N HN 0.272 nan 8.380 nan 0.000 0.505 216 V N 2.299 122.229 119.914 0.026 0.000 2.231 216 V HA -0.263 3.858 4.120 0.001 0.000 0.248 216 V C 2.574 178.699 176.094 0.051 0.000 1.054 216 V CA 1.691 64.001 62.300 0.017 0.000 1.015 216 V CB -0.630 31.043 31.823 -0.250 0.000 0.638 216 V HN 0.252 nan 8.190 nan 0.000 0.444 217 L N -0.238 120.943 121.223 -0.069 0.000 2.013 217 L HA -0.252 4.089 4.340 0.001 0.000 0.212 217 L C 2.489 179.297 176.870 -0.104 0.000 1.073 217 L CA 1.933 56.689 54.840 -0.140 0.000 0.753 217 L CB -0.874 41.114 42.059 -0.118 0.000 0.890 217 L HN 0.401 nan 8.230 nan 0.000 0.432 218 D N -0.057 120.395 120.400 0.086 0.000 2.104 218 D HA -0.200 4.441 4.640 0.001 0.000 0.194 218 D C 2.142 178.549 176.300 0.178 0.000 0.994 218 D CA 1.157 55.271 54.000 0.190 0.000 0.830 218 D CB -0.065 40.868 40.800 0.222 0.000 0.959 218 D HN 0.183 nan 8.370 nan 0.000 0.452 219 K N -0.247 120.242 120.400 0.149 0.000 2.020 219 K HA -0.200 4.120 4.320 0.001 0.000 0.212 219 K C 2.313 178.946 176.600 0.055 0.000 1.050 219 K CA 1.237 57.583 56.287 0.097 0.000 0.929 219 K CB -0.331 32.227 32.500 0.097 0.000 0.714 219 K HN 0.225 nan 8.250 nan 0.000 0.443 220 Y N -0.776 119.534 120.300 0.016 0.000 2.256 220 Y HA -0.288 4.263 4.550 0.001 0.000 0.288 220 Y C 2.288 178.199 175.900 0.017 0.000 1.155 220 Y CA 1.677 59.789 58.100 0.020 0.000 1.203 220 Y CB -0.298 38.175 38.460 0.020 0.000 0.980 220 Y HN 0.267 nan 8.280 nan 0.000 0.530 221 Y N 0.943 121.236 120.300 -0.013 0.000 2.109 221 Y HA -0.196 4.354 4.550 0.001 0.000 0.285 221 Y C 2.336 178.226 175.900 -0.016 0.000 1.131 221 Y CA 1.398 59.456 58.100 -0.071 0.000 1.121 221 Y CB -0.508 37.857 38.460 -0.158 0.000 0.987 221 Y HN -0.100 nan 8.280 nan 0.000 0.495 222 R N -0.181 120.242 120.500 -0.128 0.000 2.103 222 R HA -0.229 4.112 4.340 0.001 0.000 0.242 222 R C 2.347 178.546 176.300 -0.169 0.000 1.142 222 R CA 1.726 57.703 56.100 -0.206 0.000 0.960 222 R CB -0.464 29.803 30.300 -0.055 0.000 0.858 222 R HN 0.217 nan 8.270 nan 0.000 0.439 223 R N 1.892 122.322 120.500 -0.117 0.000 2.073 223 R HA -0.114 4.227 4.340 0.001 0.000 0.234 223 R C 2.338 178.583 176.300 -0.093 0.000 1.134 223 R CA 1.649 57.682 56.100 -0.112 0.000 0.952 223 R CB -0.599 29.604 30.300 -0.161 0.000 0.850 223 R HN 0.440 nan 8.270 nan 0.000 0.433 224 I N -1.998 118.526 120.570 -0.076 0.000 2.226 224 I HA -0.155 4.016 4.170 0.001 0.000 0.245 224 I C 1.661 177.737 176.117 -0.068 0.000 1.100 224 I CA 1.339 62.615 61.300 -0.040 0.000 1.374 224 I CB -0.572 37.441 38.000 0.021 0.000 1.057 224 I HN -0.089 nan 8.210 nan 0.000 0.413 225 V N 1.284 121.103 119.914 -0.158 0.000 2.332 225 V HA -0.300 3.821 4.120 0.001 0.000 0.248 225 V C 2.824 178.877 176.094 -0.068 0.000 1.055 225 V CA 2.474 64.686 62.300 -0.147 0.000 1.038 225 V CB -1.118 30.530 31.823 -0.293 0.000 0.651 225 V HN 0.610 nan 8.190 nan 0.000 0.450 226 Q N -0.254 119.498 119.800 -0.081 0.000 2.016 226 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 226 Q C 2.281 178.267 176.000 -0.024 0.000 0.978 226 Q CA 1.817 57.592 55.803 -0.046 0.000 0.833 226 Q CB -0.060 28.645 28.738 -0.055 0.000 0.895 226 Q HN 0.625 nan 8.270 nan 0.000 0.427 227 L N 0.208 121.415 121.223 -0.027 0.000 2.023 227 L HA -0.080 4.261 4.340 0.001 0.000 0.205 227 L C 2.071 178.944 176.870 0.005 0.000 1.073 227 L CA 1.133 55.965 54.840 -0.014 0.000 0.745 227 L CB -0.140 41.907 42.059 -0.019 0.000 0.900 227 L HN 0.222 nan 8.230 nan 0.000 0.435 228 V N -3.884 116.039 119.914 0.016 0.000 3.006 228 V HA 0.405 4.525 4.120 0.001 0.000 0.357 228 V C 1.528 177.676 176.094 0.091 0.000 1.377 228 V CA 0.254 62.581 62.300 0.045 0.000 1.198 228 V CB -0.293 31.557 31.823 0.045 0.000 1.216 228 V HN 0.247 nan 8.190 nan 0.000 0.520 229 G N 1.712 110.564 108.800 0.088 0.000 2.422 229 G HA2 -0.064 3.897 3.960 0.001 0.000 0.218 229 G HA3 -0.064 3.897 3.960 0.001 0.000 0.218 229 G C 0.843 175.870 174.900 0.212 0.000 1.140 229 G CA 0.925 46.127 45.100 0.170 0.000 0.775 229 G HN 0.809 nan 8.290 nan 0.000 0.545 230 S N -1.025 114.757 115.700 0.137 0.000 2.585 230 S HA 0.399 4.869 4.470 0.001 0.000 0.277 230 S C 0.383 175.093 174.600 0.183 0.000 1.241 230 S CA -0.819 57.462 58.200 0.135 0.000 1.041 230 S CB 1.400 64.650 63.200 0.083 0.000 0.987 230 S HN 0.166 nan 8.310 nan 0.000 0.512 231 F N 1.685 121.643 119.950 0.012 0.000 2.753 231 F HA 0.063 4.591 4.527 0.001 0.000 0.299 231 F C 0.229 176.032 175.800 0.005 0.000 1.265 231 F CA -0.084 57.919 58.000 0.005 0.000 1.453 231 F CB -0.202 38.788 39.000 -0.017 0.000 1.118 231 F HN 0.525 nan 8.300 nan 0.000 0.579 232 N N 0.796 119.481 118.700 -0.026 0.000 3.040 232 N HA 0.277 5.017 4.740 0.001 0.000 0.305 232 N C 0.333 175.798 175.510 -0.075 0.000 1.611 232 N CA 0.311 53.308 53.050 -0.089 0.000 1.049 232 N CB 0.968 39.438 38.487 -0.029 0.000 1.342 232 N HN 0.290 nan 8.380 nan 0.000 0.497 233 A N -0.076 122.678 122.820 -0.110 0.000 2.284 233 A HA 0.562 4.883 4.320 0.001 0.000 0.219 233 A C 1.217 178.747 177.584 -0.091 0.000 2.353 233 A CA 0.471 52.467 52.037 -0.068 0.000 1.164 233 A CB 0.388 19.372 19.000 -0.028 0.000 1.293 233 A HN 0.230 nan 8.150 nan 0.000 0.586 234 S N -1.775 113.861 115.700 -0.107 0.000 2.707 234 S HA 0.151 4.621 4.470 0.001 0.000 0.224 234 S C -2.453 172.088 174.600 -0.099 0.000 0.931 234 S CA 0.270 58.412 58.200 -0.097 0.000 1.243 234 S CB 0.073 63.244 63.200 -0.049 0.000 0.949 234 S HN 0.434 nan 8.310 nan 0.000 0.384 235 P HA 0.441 nan 4.420 nan 0.000 0.219 235 P C -0.615 176.643 177.300 -0.070 0.000 1.832 235 P CA 0.027 63.108 63.100 -0.032 0.000 1.014 235 P CB 0.151 31.869 31.700 0.030 0.000 1.939 236 D N 1.562 121.850 120.400 -0.186 0.000 2.103 236 D HA -0.204 4.437 4.640 0.001 0.000 0.190 236 D C 1.710 178.079 176.300 0.115 0.000 0.997 236 D CA 1.440 55.275 54.000 -0.276 0.000 0.833 236 D CB -0.260 40.309 40.800 -0.384 0.000 0.961 236 D HN 0.135 nan 8.370 nan 0.000 0.447 237 K N 0.918 121.353 120.400 0.059 0.000 2.318 237 K HA -0.156 4.164 4.320 0.001 0.000 0.204 237 K C 1.714 178.351 176.600 0.062 0.000 1.044 237 K CA 1.081 57.418 56.287 0.082 0.000 0.932 237 K CB -0.291 32.249 32.500 0.066 0.000 0.734 237 K HN 0.008 nan 8.250 nan 0.000 0.473 238 S N -0.554 115.149 115.700 0.005 0.000 2.354 238 S HA 0.030 4.500 4.470 0.001 0.000 0.200 238 S C 0.467 174.942 174.600 -0.209 0.000 1.055 238 S CA 0.712 58.779 58.200 -0.220 0.000 1.077 238 S CB -0.085 62.857 63.200 -0.430 0.000 0.992 238 S HN 0.273 nan 8.310 nan 0.000 0.423 239 R N 1.019 121.448 120.500 -0.117 0.000 2.514 239 R HA 0.302 4.642 4.340 0.001 0.000 0.296 239 R C -1.256 174.992 176.300 -0.086 0.000 1.012 239 R CA -0.246 55.796 56.100 -0.098 0.000 0.897 239 R CB 1.012 31.224 30.300 -0.147 0.000 1.184 239 R HN 0.056 nan 8.270 nan 0.000 0.440 240 K N 4.084 124.284 120.400 -0.334 0.000 2.243 240 K HA 0.163 4.484 4.320 0.001 0.000 0.232 240 K C -0.980 175.216 176.600 -0.673 0.000 1.237 240 K CA -0.071 55.645 56.287 -0.952 0.000 1.161 240 K CB -0.071 31.994 32.500 -0.725 0.000 1.505 240 K HN 0.320 nan 8.250 nan 0.000 0.271 241 V N 0.037 119.643 119.914 -0.513 0.000 2.962 241 V HA 0.384 4.504 4.120 0.001 0.000 0.313 241 V C -0.607 175.278 176.094 -0.348 0.000 1.099 241 V CA -1.251 60.781 62.300 -0.446 0.000 0.971 241 V CB 2.130 33.587 31.823 -0.610 0.000 1.028 241 V HN 0.283 nan 8.190 nan 0.000 0.430 242 D N 1.499 121.673 120.400 -0.377 0.000 2.425 242 D HA 0.476 5.117 4.640 0.001 0.000 0.240 242 D C -1.312 174.810 176.300 -0.298 0.000 1.080 242 D CA 0.025 53.902 54.000 -0.205 0.000 0.836 242 D CB 1.637 42.377 40.800 -0.100 0.000 1.125 242 D HN 0.553 nan 8.370 nan 0.000 0.525 243 Y N 0.620 120.935 120.300 0.026 0.000 2.342 243 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 243 Y C 0.381 176.286 175.900 0.008 0.000 1.067 243 Y CA -0.759 57.355 58.100 0.023 0.000 1.128 243 Y CB 1.752 40.232 38.460 0.034 0.000 1.200 243 Y HN 0.009 nan 8.280 nan 0.000 0.464 244 V N 4.749 124.755 119.914 0.153 0.000 2.638 244 V HA 0.318 4.439 4.120 0.001 0.000 0.306 244 V C -1.133 175.001 176.094 0.067 0.000 1.052 244 V CA -0.859 61.488 62.300 0.079 0.000 0.885 244 V CB 2.225 34.075 31.823 0.044 0.000 0.999 244 V HN 0.481 nan 8.190 nan 0.000 0.424 245 L N 8.557 129.796 121.223 0.026 0.000 2.257 245 L HA 0.529 4.870 4.340 0.001 0.000 0.290 245 L C -1.506 175.377 176.870 0.022 0.000 1.044 245 L CA -1.556 53.294 54.840 0.016 0.000 0.810 245 L CB 1.585 43.617 42.059 -0.045 0.000 1.193 245 L HN 0.376 nan 8.230 nan 0.000 0.425 246 P HA -0.195 nan 4.420 nan 0.000 0.221 246 P C -1.677 175.636 177.300 0.021 0.000 1.160 246 P CA 1.667 64.785 63.100 0.030 0.000 0.933 246 P CB -0.935 30.786 31.700 0.036 0.000 0.793 247 P HA 0.122 nan 4.420 nan 0.000 0.220 247 P C -0.153 177.153 177.300 0.010 0.000 1.793 247 P CA 0.346 63.455 63.100 0.015 0.000 0.917 247 P CB -0.975 30.735 31.700 0.017 0.000 1.755 248 N N 0.559 119.264 118.700 0.009 0.000 2.529 248 N HA -0.013 4.727 4.740 0.001 0.000 0.231 248 N C 0.778 176.292 175.510 0.006 0.000 1.072 248 N CA -0.292 52.761 53.050 0.004 0.000 0.854 248 N CB -0.422 38.063 38.487 -0.002 0.000 1.465 248 N HN -0.002 nan 8.380 nan 0.000 0.452 249 I N 1.690 122.265 120.570 0.009 0.000 3.492 249 I HA -0.071 4.100 4.170 0.001 0.000 0.310 249 I C -0.596 175.525 176.117 0.006 0.000 1.254 249 I CA 0.302 61.607 61.300 0.008 0.000 1.378 249 I CB -1.147 36.858 38.000 0.009 0.000 1.457 249 I HN 0.267 nan 8.210 nan 0.000 0.524 250 D N 0.000 120.403 120.400 0.005 0.000 6.856 250 D HA 0.000 4.641 4.640 0.001 0.000 0.175 250 D CA 0.000 54.002 54.000 0.004 0.000 0.868 250 D CB 0.000 40.802 40.800 0.004 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683