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 3q7h_1_L DATA FIRST_RESID 4 DATA SEQUENCE LVPXVVEQTS RGERAYDIYS RLLKDRVIFL VGQVEDHXAN LAIAQXLFLE DATA SEQUENCE SENPNKDINL YINSPGGAVT SAXAIYDTXQ FVKPDVRTLC IGQAASAGAL DATA SEQUENCE LLAGGAKGKR HCLPHSSVXI HQVLGGYQGQ GTDIQIHAKQ TQRVSDQLNQ DATA SEQUENCE ILAKHTGKDI ERVEKDTNRD YFLTPEEAVE YGLIDSIFKE RP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.009 0.000 1.165 4 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 V N 2.697 122.608 119.914 -0.005 0.000 2.461 5 V HA 0.505 4.696 4.120 0.118 0.000 0.275 5 V C -1.310 174.756 176.094 -0.047 0.000 1.047 5 V CA -0.930 61.353 62.300 -0.028 0.000 0.955 5 V CB 0.310 32.139 31.823 0.010 0.000 0.988 5 V HN 0.257 nan 8.190 nan 0.000 0.471 9 V N 4.098 124.064 119.914 0.086 0.000 2.370 9 V HA 0.558 4.749 4.120 0.118 0.000 0.283 9 V C -0.052 176.103 176.094 0.102 0.000 1.023 9 V CA -0.441 61.919 62.300 0.099 0.000 0.857 9 V CB 1.627 33.479 31.823 0.049 0.000 0.985 9 V HN 0.852 nan 8.190 nan 0.000 0.443 10 E N 3.109 123.406 120.200 0.163 0.000 2.221 10 E HA 0.421 4.842 4.350 0.118 0.000 0.268 10 E C -0.961 175.700 176.600 0.101 0.000 0.933 10 E CA -0.978 55.494 56.400 0.120 0.000 0.809 10 E CB 2.058 31.836 29.700 0.130 0.000 1.190 10 E HN 0.445 nan 8.360 nan 0.000 0.406 11 Q N 1.723 121.560 119.800 0.062 0.000 2.441 11 Q HA 0.223 4.634 4.340 0.118 0.000 0.234 11 Q C -0.301 175.732 176.000 0.054 0.000 1.078 11 Q CA -0.016 55.817 55.803 0.050 0.000 0.907 11 Q CB 0.439 29.195 28.738 0.030 0.000 1.269 11 Q HN 0.398 nan 8.270 nan 0.000 0.502 12 T N 0.569 115.165 114.554 0.070 0.000 2.813 12 T HA 0.043 4.463 4.350 0.118 0.000 0.297 12 T C 1.538 176.264 174.700 0.044 0.000 1.036 12 T CA 0.125 62.266 62.100 0.070 0.000 1.044 12 T CB 0.661 69.579 68.868 0.084 0.000 0.993 12 T HN 0.623 nan 8.240 nan 0.000 0.535 13 S N 0.873 116.596 115.700 0.039 0.000 2.474 13 S HA -0.044 4.497 4.470 0.118 0.000 0.235 13 S C 1.371 175.985 174.600 0.025 0.000 0.997 13 S CA 0.455 58.672 58.200 0.027 0.000 0.949 13 S CB -0.160 63.054 63.200 0.024 0.000 0.766 13 S HN 0.583 nan 8.310 nan 0.000 0.517 14 R N 1.553 122.070 120.500 0.029 0.000 2.388 14 R HA 0.430 4.841 4.340 0.118 0.000 0.247 14 R C 0.968 177.280 176.300 0.020 0.000 0.931 14 R CA 0.329 56.443 56.100 0.022 0.000 1.082 14 R CB 0.153 30.467 30.300 0.022 0.000 1.135 14 R HN 0.534 nan 8.270 nan 0.000 0.525 15 G N 2.057 110.871 108.800 0.024 0.000 2.498 15 G HA2 -0.222 3.809 3.960 0.118 0.000 0.651 15 G HA3 -0.222 3.809 3.960 0.118 0.000 0.651 15 G C -1.028 173.889 174.900 0.028 0.000 1.284 15 G CA -0.798 44.314 45.100 0.020 0.000 0.950 15 G HN 0.344 nan 8.290 nan 0.000 0.511 16 E N -0.154 120.059 120.200 0.022 0.000 2.316 16 E HA 0.609 5.030 4.350 0.118 0.000 0.275 16 E C 0.182 176.792 176.600 0.016 0.000 1.029 16 E CA -0.474 55.944 56.400 0.031 0.000 0.871 16 E CB 1.270 30.984 29.700 0.023 0.000 1.022 16 E HN 0.682 nan 8.360 nan 0.000 0.418 17 R N 2.180 122.702 120.500 0.037 0.000 2.686 17 R HA 0.571 4.982 4.340 0.118 0.000 0.286 17 R C -1.462 174.803 176.300 -0.058 0.000 0.969 17 R CA -0.682 55.384 56.100 -0.057 0.000 0.898 17 R CB 2.057 32.289 30.300 -0.112 0.000 1.183 17 R HN 0.710 nan 8.270 nan 0.000 0.456 18 A N 3.334 126.052 122.820 -0.169 0.000 2.301 18 A HA 0.539 4.929 4.320 0.118 0.000 0.312 18 A C -1.511 175.919 177.584 -0.258 0.000 1.182 18 A CA -0.254 51.723 52.037 -0.099 0.000 0.826 18 A CB 0.445 19.403 19.000 -0.069 0.000 1.134 18 A HN 0.676 nan 8.150 nan 0.000 0.501 19 Y N 1.134 121.425 120.300 -0.016 0.000 2.462 19 Y HA 0.355 4.976 4.550 0.117 0.000 0.346 19 Y C 0.223 176.106 175.900 -0.029 0.000 0.976 19 Y CA -0.995 57.094 58.100 -0.018 0.000 1.044 19 Y CB 1.698 40.150 38.460 -0.012 0.000 1.230 19 Y HN 0.836 nan 8.280 nan 0.000 0.455 20 D N 1.410 121.878 120.400 0.113 0.000 2.368 20 D HA -0.043 4.668 4.640 0.118 0.000 0.240 20 D C 1.059 177.369 176.300 0.016 0.000 1.169 20 D CA -0.250 53.779 54.000 0.047 0.000 0.906 20 D CB 1.058 41.889 40.800 0.052 0.000 1.187 20 D HN 0.563 nan 8.370 nan 0.000 0.435 21 I N 1.070 121.562 120.570 -0.130 0.000 2.194 21 I HA -0.303 3.938 4.170 0.118 0.000 0.246 21 I C 1.579 177.552 176.117 -0.240 0.000 1.093 21 I CA 1.497 62.651 61.300 -0.245 0.000 1.355 21 I CB -0.449 37.295 38.000 -0.426 0.000 1.046 21 I HN 0.404 nan 8.210 nan 0.000 0.413 22 Y N 0.116 120.381 120.300 -0.059 0.000 2.200 22 Y HA -0.150 4.459 4.550 0.098 0.000 0.290 22 Y C 2.829 178.742 175.900 0.022 0.000 1.137 22 Y CA 1.482 59.554 58.100 -0.046 0.000 1.163 22 Y CB -1.203 37.222 38.460 -0.059 0.000 0.988 22 Y HN 0.121 nan 8.280 nan 0.000 0.518 23 S N -0.281 115.533 115.700 0.189 0.000 2.382 23 S HA -0.197 4.344 4.470 0.118 0.000 0.228 23 S C 2.084 176.762 174.600 0.130 0.000 1.027 23 S CA 1.334 59.648 58.200 0.191 0.000 0.991 23 S CB -0.244 63.110 63.200 0.257 0.000 0.823 23 S HN 0.281 nan 8.310 nan 0.000 0.469 24 R N 1.910 122.431 120.500 0.035 0.000 2.073 24 R HA 0.067 4.478 4.340 0.118 0.000 0.234 24 R C 1.907 178.148 176.300 -0.097 0.000 1.134 24 R CA 1.490 57.477 56.100 -0.189 0.000 0.952 24 R CB -1.025 29.180 30.300 -0.157 0.000 0.850 24 R HN 0.412 nan 8.270 nan 0.000 0.433 25 L N 0.062 121.283 121.223 -0.003 0.000 2.201 25 L HA -0.096 4.314 4.340 0.118 0.000 0.212 25 L C 2.088 178.993 176.870 0.059 0.000 1.105 25 L CA 0.365 55.230 54.840 0.043 0.000 0.775 25 L CB -0.463 41.679 42.059 0.139 0.000 0.913 25 L HN 0.199 nan 8.230 nan 0.000 0.440 26 L N 0.295 121.576 121.223 0.097 0.000 2.127 26 L HA -0.226 4.185 4.340 0.118 0.000 0.211 26 L C 2.414 179.349 176.870 0.108 0.000 1.089 26 L CA 1.739 56.656 54.840 0.129 0.000 0.757 26 L CB -0.559 41.604 42.059 0.174 0.000 0.899 26 L HN 0.116 nan 8.230 nan 0.000 0.434 27 K N -0.849 119.576 120.400 0.041 0.000 2.280 27 K HA -0.121 4.270 4.320 0.118 0.000 0.202 27 K C 0.488 177.083 176.600 -0.009 0.000 1.047 27 K CA 1.157 57.447 56.287 0.004 0.000 0.942 27 K CB 0.066 32.494 32.500 -0.119 0.000 0.739 27 K HN 0.344 nan 8.250 nan 0.000 0.457 28 D N 0.135 120.527 120.400 -0.012 0.000 2.368 28 D HA 0.076 4.786 4.640 0.118 0.000 0.218 28 D C -0.505 175.783 176.300 -0.021 0.000 1.112 28 D CA 0.043 54.030 54.000 -0.021 0.000 0.834 28 D CB 0.436 41.219 40.800 -0.028 0.000 0.953 28 D HN 0.063 nan 8.370 nan 0.000 0.505 29 R N -0.591 119.908 120.500 -0.001 0.000 3.531 29 R HA -0.121 4.290 4.340 0.118 0.000 0.280 29 R C -0.766 175.508 176.300 -0.043 0.000 1.130 29 R CA 0.143 56.240 56.100 -0.005 0.000 0.757 29 R CB -2.311 27.980 30.300 -0.016 0.000 1.218 29 R HN 0.028 nan 8.270 nan 0.000 0.454 30 V N 2.084 121.964 119.914 -0.057 0.000 2.417 30 V HA 0.500 4.690 4.120 0.118 0.000 0.291 30 V C 0.566 176.636 176.094 -0.040 0.000 1.024 30 V CA -0.522 61.672 62.300 -0.176 0.000 0.861 30 V CB 1.934 33.577 31.823 -0.301 0.000 0.985 30 V HN 0.163 nan 8.190 nan 0.000 0.436 31 I N 4.712 125.236 120.570 -0.078 0.000 2.441 31 I HA 0.463 4.703 4.170 0.118 0.000 0.295 31 I C -0.816 175.312 176.117 0.017 0.000 0.994 31 I CA -0.405 60.920 61.300 0.042 0.000 1.144 31 I CB 1.890 39.910 38.000 0.034 0.000 1.314 31 I HN 0.415 nan 8.210 nan 0.000 0.445 32 F N 5.851 125.778 119.950 -0.039 0.000 2.410 32 F HA 0.376 4.941 4.527 0.062 0.000 0.349 32 F C -0.093 175.681 175.800 -0.042 0.000 1.117 32 F CA -0.591 57.403 58.000 -0.010 0.000 1.104 32 F CB 1.431 40.398 39.000 -0.055 0.000 1.122 32 F HN 0.266 nan 8.300 nan 0.000 0.483 33 L N 7.034 128.322 121.223 0.108 0.000 2.301 33 L HA 0.669 5.080 4.340 0.118 0.000 0.278 33 L C -0.845 176.084 176.870 0.099 0.000 1.022 33 L CA -0.439 54.446 54.840 0.076 0.000 0.854 33 L CB 0.708 42.795 42.059 0.047 0.000 1.226 33 L HN 0.410 nan 8.230 nan 0.000 0.429 34 V N 2.208 122.180 119.914 0.097 0.000 3.130 34 V HA 1.079 5.270 4.120 0.118 0.000 0.310 34 V C 0.244 176.383 176.094 0.075 0.000 1.158 34 V CA -0.014 62.352 62.300 0.109 0.000 1.029 34 V CB 1.055 32.980 31.823 0.170 0.000 1.057 34 V HN 1.169 nan 8.190 nan 0.000 0.436 35 G N 1.305 110.151 108.800 0.076 0.000 2.693 35 G HA2 -0.098 3.932 3.960 0.118 0.000 0.226 35 G HA3 -0.098 3.932 3.960 0.118 0.000 0.226 35 G C -0.500 174.432 174.900 0.054 0.000 1.354 35 G CA -0.049 45.088 45.100 0.062 0.000 0.873 35 G HN 1.236 nan 8.290 nan 0.000 0.562 36 Q N -0.574 119.255 119.800 0.049 0.000 2.286 36 Q HA 0.293 4.704 4.340 0.118 0.000 0.290 36 Q C 0.794 176.821 176.000 0.045 0.000 1.049 36 Q CA 0.018 55.849 55.803 0.045 0.000 0.923 36 Q CB 1.054 29.817 28.738 0.043 0.000 1.183 36 Q HN 0.676 nan 8.270 nan 0.000 0.383 37 V N 3.980 123.917 119.914 0.039 0.000 2.470 37 V HA 0.048 4.239 4.120 0.118 0.000 0.276 37 V C 0.258 176.377 176.094 0.041 0.000 1.040 37 V CA 0.154 62.476 62.300 0.037 0.000 1.008 37 V CB 0.219 32.059 31.823 0.027 0.000 0.990 37 V HN 0.798 nan 8.190 nan 0.000 0.477 38 E N 2.206 122.435 120.200 0.049 0.000 2.454 38 E HA 0.414 4.835 4.350 0.118 0.000 0.279 38 E C -0.097 176.540 176.600 0.062 0.000 1.029 38 E CA -0.800 55.633 56.400 0.054 0.000 0.831 38 E CB 0.489 30.224 29.700 0.057 0.000 1.405 38 E HN 0.135 nan 8.360 nan 0.000 0.463 39 D N -0.420 120.019 120.400 0.066 0.000 2.104 39 D HA -0.116 4.595 4.640 0.118 0.000 0.194 39 D C 0.478 176.818 176.300 0.067 0.000 0.994 39 D CA 1.748 55.783 54.000 0.059 0.000 0.830 39 D CB -0.520 40.315 40.800 0.059 0.000 0.959 39 D HN 0.578 nan 8.370 nan 0.000 0.452 43 N N 0.429 119.101 118.700 -0.048 0.000 2.223 43 N HA -0.110 4.701 4.740 0.118 0.000 0.185 43 N C 1.547 177.009 175.510 -0.079 0.000 1.016 43 N CA 1.630 54.645 53.050 -0.059 0.000 0.863 43 N CB -0.311 38.134 38.487 -0.070 0.000 0.983 43 N HN 0.417 nan 8.380 nan 0.000 0.429 44 L N 1.144 122.288 121.223 -0.131 0.000 2.083 44 L HA -0.038 4.372 4.340 0.118 0.000 0.209 44 L C 2.155 178.993 176.870 -0.052 0.000 1.083 44 L CA 1.264 56.033 54.840 -0.118 0.000 0.752 44 L CB -0.619 41.340 42.059 -0.166 0.000 0.899 44 L HN 0.097 nan 8.230 nan 0.000 0.433 45 A N -0.858 121.942 122.820 -0.033 0.000 1.929 45 A HA -0.082 4.309 4.320 0.118 0.000 0.216 45 A C 2.231 179.828 177.584 0.021 0.000 1.176 45 A CA 1.459 53.496 52.037 0.000 0.000 0.628 45 A CB -0.638 18.366 19.000 0.007 0.000 0.816 45 A HN 0.424 nan 8.150 nan 0.000 0.444 46 I N -0.121 120.458 120.570 0.016 0.000 2.226 46 I HA -0.264 3.977 4.170 0.118 0.000 0.245 46 I C 2.968 179.116 176.117 0.052 0.000 1.100 46 I CA 1.000 62.320 61.300 0.034 0.000 1.374 46 I CB -0.349 37.664 38.000 0.023 0.000 1.057 46 I HN 0.347 nan 8.210 nan 0.000 0.413 47 A N 0.091 122.932 122.820 0.034 0.000 1.908 47 A HA -0.189 4.201 4.320 0.118 0.000 0.218 47 A C 1.590 179.236 177.584 0.103 0.000 1.181 47 A CA 1.164 53.234 52.037 0.054 0.000 0.627 47 A CB -0.601 18.407 19.000 0.013 0.000 0.818 47 A HN 0.442 nan 8.150 nan 0.000 0.445 51 F N 2.137 122.102 119.950 0.025 0.000 2.134 51 F HA -0.067 4.529 4.527 0.116 0.000 0.299 51 F C 2.043 177.853 175.800 0.016 0.000 1.097 51 F CA 1.850 59.864 58.000 0.022 0.000 1.264 51 F CB -0.016 38.999 39.000 0.025 0.000 1.001 51 F HN -0.080 nan 8.300 nan 0.000 0.479 52 L N 0.187 121.326 121.223 -0.140 0.000 2.083 52 L HA -0.198 4.213 4.340 0.118 0.000 0.209 52 L C 2.553 179.295 176.870 -0.214 0.000 1.083 52 L CA 1.858 56.556 54.840 -0.237 0.000 0.752 52 L CB -0.927 41.105 42.059 -0.045 0.000 0.899 52 L HN 0.282 nan 8.230 nan 0.000 0.433 53 E N -0.105 120.019 120.200 -0.127 0.000 2.058 53 E HA -0.268 4.153 4.350 0.118 0.000 0.194 53 E C 2.327 178.842 176.600 -0.143 0.000 0.997 53 E CA 1.592 57.923 56.400 -0.116 0.000 0.801 53 E CB 0.034 29.683 29.700 -0.086 0.000 0.746 53 E HN 0.282 nan 8.360 nan 0.000 0.450 54 S N -0.098 115.506 115.700 -0.161 0.000 2.382 54 S HA -0.160 4.380 4.470 0.118 0.000 0.228 54 S C 1.794 176.268 174.600 -0.210 0.000 1.027 54 S CA 1.165 59.273 58.200 -0.153 0.000 0.991 54 S CB -0.179 62.956 63.200 -0.109 0.000 0.823 54 S HN 0.274 nan 8.310 nan 0.000 0.469 55 E N 1.094 121.079 120.200 -0.359 0.000 2.047 55 E HA 0.048 4.469 4.350 0.118 0.000 0.191 55 E C 0.688 177.179 176.600 -0.181 0.000 0.987 55 E CA 0.721 56.931 56.400 -0.316 0.000 0.799 55 E CB -0.129 29.294 29.700 -0.462 0.000 0.752 55 E HN 0.417 nan 8.360 nan 0.000 0.449 56 N N -0.839 117.762 118.700 -0.165 0.000 2.655 56 N HA 0.067 4.877 4.740 0.118 0.000 0.277 56 N C -2.578 172.873 175.510 -0.098 0.000 1.177 56 N CA -1.030 51.955 53.050 -0.108 0.000 0.882 56 N CB 1.683 40.117 38.487 -0.089 0.000 1.481 56 N HN -0.228 nan 8.380 nan 0.000 0.547 57 P HA 0.084 nan 4.420 nan 0.000 0.242 57 P C 0.207 177.465 177.300 -0.070 0.000 1.197 57 P CA 0.613 63.661 63.100 -0.086 0.000 0.765 57 P CB 0.677 32.325 31.700 -0.086 0.000 0.936 58 N N -0.421 118.244 118.700 -0.058 0.000 2.397 58 N HA 0.069 4.880 4.740 0.118 0.000 0.190 58 N C 0.522 176.011 175.510 -0.035 0.000 1.099 58 N CA 0.020 53.044 53.050 -0.044 0.000 0.876 58 N CB 0.581 39.046 38.487 -0.037 0.000 1.143 58 N HN 0.207 nan 8.380 nan 0.000 0.468 59 K N 1.841 122.218 120.400 -0.038 0.000 2.355 59 K HA 0.060 4.451 4.320 0.118 0.000 0.270 59 K C -0.525 176.062 176.600 -0.023 0.000 1.003 59 K CA -0.177 56.093 56.287 -0.028 0.000 0.957 59 K CB 0.575 33.056 32.500 -0.032 0.000 0.939 59 K HN -0.010 nan 8.250 nan 0.000 0.482 60 D N 1.696 122.092 120.400 -0.008 0.000 2.423 60 D HA 0.070 4.780 4.640 0.118 0.000 0.238 60 D C 0.141 176.441 176.300 0.000 0.000 1.142 60 D CA 0.275 54.278 54.000 0.004 0.000 0.884 60 D CB 0.534 41.350 40.800 0.026 0.000 1.199 60 D HN 0.253 nan 8.370 nan 0.000 0.438 61 I N 2.110 122.683 120.570 0.005 0.000 2.392 61 I HA 0.154 4.395 4.170 0.118 0.000 0.295 61 I C 0.204 176.334 176.117 0.020 0.000 0.985 61 I CA -0.677 60.626 61.300 0.004 0.000 1.221 61 I CB 0.934 38.936 38.000 0.003 0.000 1.366 61 I HN 0.027 nan 8.210 nan 0.000 0.467 62 N N 6.788 125.487 118.700 -0.001 0.000 2.469 62 N HA 0.303 5.114 4.740 0.118 0.000 0.253 62 N C -1.096 174.401 175.510 -0.023 0.000 0.970 62 N CA -0.554 52.508 53.050 0.021 0.000 0.940 62 N CB 2.472 40.952 38.487 -0.012 0.000 1.128 62 N HN 0.308 nan 8.380 nan 0.000 0.503 63 L N 4.412 125.688 121.223 0.089 0.000 2.264 63 L HA 0.356 4.767 4.340 0.118 0.000 0.287 63 L C -1.331 175.663 176.870 0.207 0.000 1.039 63 L CA -0.549 54.336 54.840 0.075 0.000 0.829 63 L CB -0.039 42.053 42.059 0.055 0.000 1.211 63 L HN 0.327 nan 8.230 nan 0.000 0.427 64 Y N 6.080 126.252 120.300 -0.213 0.000 2.367 64 Y HA 0.453 5.069 4.550 0.110 0.000 0.342 64 Y C 0.204 175.972 175.900 -0.220 0.000 0.979 64 Y CA -1.206 56.712 58.100 -0.302 0.000 1.161 64 Y CB 0.785 38.837 38.460 -0.681 0.000 1.155 64 Y HN 0.404 nan 8.280 nan 0.000 0.503 65 I N 3.885 124.462 120.570 0.012 0.000 2.354 65 I HA 0.282 4.523 4.170 0.118 0.000 0.292 65 I C -0.066 176.072 176.117 0.035 0.000 0.989 65 I CA -0.592 60.723 61.300 0.024 0.000 1.188 65 I CB 1.402 39.411 38.000 0.015 0.000 1.342 65 I HN 0.460 nan 8.210 nan 0.000 0.457 66 N N 3.991 122.734 118.700 0.071 0.000 2.722 66 N HA 0.166 4.977 4.740 0.118 0.000 0.242 66 N C -1.543 174.014 175.510 0.079 0.000 1.398 66 N CA -0.114 52.986 53.050 0.082 0.000 0.755 66 N CB 1.199 39.763 38.487 0.127 0.000 1.268 66 N HN 0.511 nan 8.380 nan 0.000 0.522 67 S N 2.271 118.004 115.700 0.055 0.000 2.605 67 S HA 0.560 5.101 4.470 0.118 0.000 0.308 67 S C -2.155 172.471 174.600 0.043 0.000 1.113 67 S CA -1.354 56.875 58.200 0.049 0.000 1.049 67 S CB 1.368 64.590 63.200 0.037 0.000 1.001 67 S HN 0.314 nan 8.310 nan 0.000 0.480 68 P HA 0.312 nan 4.420 nan 0.000 0.255 68 P C 0.570 177.903 177.300 0.056 0.000 1.248 68 P CA 0.312 63.448 63.100 0.059 0.000 0.807 68 P CB 0.157 31.896 31.700 0.066 0.000 1.150 69 G N -2.052 106.775 108.800 0.045 0.000 2.320 69 G HA2 0.503 4.534 3.960 0.118 0.000 0.296 69 G HA3 0.503 4.534 3.960 0.118 0.000 0.296 69 G C -1.036 173.889 174.900 0.043 0.000 1.306 69 G CA 0.030 45.161 45.100 0.051 0.000 0.836 69 G HN 0.308 nan 8.290 nan 0.000 0.517 70 G N -1.893 106.939 108.800 0.052 0.000 2.357 70 G HA2 0.573 4.604 3.960 0.118 0.000 0.643 70 G HA3 0.573 4.604 3.960 0.118 0.000 0.643 70 G C -0.189 174.738 174.900 0.045 0.000 1.358 70 G CA 0.455 45.582 45.100 0.045 0.000 0.986 70 G HN 2.267 nan 8.290 nan 0.000 0.620 71 A N -0.325 122.520 122.820 0.042 0.000 2.366 71 A HA 0.663 5.054 4.320 0.118 0.000 0.272 71 A C 1.569 179.168 177.584 0.025 0.000 1.135 71 A CA 0.445 52.508 52.037 0.043 0.000 0.804 71 A CB 1.175 20.200 19.000 0.042 0.000 1.064 71 A HN 1.721 nan 8.150 nan 0.000 0.499 72 V N 2.689 122.614 119.914 0.018 0.000 2.407 72 V HA -0.237 3.953 4.120 0.118 0.000 0.248 72 V C 2.877 178.973 176.094 0.003 0.000 1.055 72 V CA 2.795 65.091 62.300 -0.008 0.000 1.049 72 V CB -1.183 30.627 31.823 -0.021 0.000 0.662 72 V HN 1.124 nan 8.190 nan 0.000 0.455 73 T N -2.633 111.932 114.554 0.017 0.000 2.737 73 T HA -0.235 4.186 4.350 0.118 0.000 0.269 73 T C 1.965 176.681 174.700 0.026 0.000 1.040 73 T CA 1.938 64.051 62.100 0.022 0.000 1.142 73 T CB -0.538 68.348 68.868 0.031 0.000 0.861 73 T HN 0.411 nan 8.240 nan 0.000 0.456 74 S N 1.861 117.578 115.700 0.028 0.000 2.368 74 S HA 0.334 4.875 4.470 0.118 0.000 0.224 74 S C 1.654 176.273 174.600 0.033 0.000 1.029 74 S CA 0.479 58.698 58.200 0.031 0.000 0.988 74 S CB -0.731 62.489 63.200 0.034 0.000 0.838 74 S HN 0.925 nan 8.310 nan 0.000 0.462 78 I N -0.279 120.332 120.570 0.069 0.000 2.252 78 I HA -0.198 4.043 4.170 0.118 0.000 0.245 78 I C 2.375 178.537 176.117 0.075 0.000 1.102 78 I CA 2.145 63.483 61.300 0.062 0.000 1.385 78 I CB -0.434 37.600 38.000 0.056 0.000 1.064 78 I HN 0.589 nan 8.210 nan 0.000 0.414 79 Y N 2.136 122.439 120.300 0.005 0.000 2.128 79 Y HA -0.321 4.298 4.550 0.115 0.000 0.284 79 Y C 2.149 178.068 175.900 0.033 0.000 1.154 79 Y CA 1.900 60.002 58.100 0.004 0.000 1.149 79 Y CB -0.311 38.145 38.460 -0.006 0.000 0.976 79 Y HN 0.152 nan 8.280 nan 0.000 0.505 80 D N -0.160 120.268 120.400 0.047 0.000 2.117 80 D HA -0.094 4.617 4.640 0.118 0.000 0.197 80 D C 1.082 177.364 176.300 -0.031 0.000 0.987 80 D CA 1.395 55.379 54.000 -0.026 0.000 0.829 80 D CB -0.604 40.227 40.800 0.051 0.000 0.961 80 D HN 0.294 nan 8.370 nan 0.000 0.460 84 F N 3.887 123.783 119.950 -0.090 0.000 2.128 84 F HA 0.031 4.628 4.527 0.116 0.000 0.295 84 F C 1.230 177.007 175.800 -0.039 0.000 1.100 84 F CA 1.021 58.991 58.000 -0.050 0.000 1.260 84 F CB 0.142 39.119 39.000 -0.038 0.000 1.009 84 F HN -0.117 nan 8.300 nan 0.000 0.476 85 V N 0.288 120.137 119.914 -0.108 0.000 2.963 85 V HA 0.048 4.239 4.120 0.118 0.000 0.306 85 V C 1.433 177.412 176.094 -0.193 0.000 1.077 85 V CA -0.385 61.783 62.300 -0.221 0.000 1.124 85 V CB 0.956 32.740 31.823 -0.066 0.000 0.987 85 V HN 0.436 nan 8.190 nan 0.000 0.487 86 K N 2.391 122.671 120.400 -0.200 0.000 2.103 86 K HA 0.121 4.512 4.320 0.118 0.000 0.204 86 K C -1.357 175.189 176.600 -0.090 0.000 1.052 86 K CA 0.255 56.454 56.287 -0.146 0.000 0.945 86 K CB -0.949 31.465 32.500 -0.143 0.000 0.722 86 K HN 0.726 nan 8.250 nan 0.000 0.443 87 P HA 0.014 nan 4.420 nan 0.000 0.268 87 P C -1.111 176.169 177.300 -0.033 0.000 1.205 87 P CA 0.015 63.086 63.100 -0.049 0.000 0.771 87 P CB 0.468 32.141 31.700 -0.045 0.000 0.858 88 D N 0.974 121.364 120.400 -0.017 0.000 2.458 88 D HA 0.060 4.771 4.640 0.118 0.000 0.243 88 D C -0.262 176.042 176.300 0.006 0.000 1.146 88 D CA 0.394 54.393 54.000 -0.001 0.000 0.877 88 D CB 0.264 41.072 40.800 0.013 0.000 1.176 88 D HN -0.050 nan 8.370 nan 0.000 0.461 89 V N 4.189 124.107 119.914 0.007 0.000 2.318 89 V HA 0.209 4.400 4.120 0.118 0.000 0.271 89 V C 0.711 176.829 176.094 0.039 0.000 1.030 89 V CA -0.753 61.557 62.300 0.017 0.000 0.844 89 V CB 0.792 32.616 31.823 0.002 0.000 1.015 89 V HN 0.353 nan 8.190 nan 0.000 0.460 90 R N 3.666 124.209 120.500 0.072 0.000 2.389 90 R HA 0.394 4.805 4.340 0.118 0.000 0.295 90 R C 0.049 176.430 176.300 0.135 0.000 1.075 90 R CA -0.094 56.078 56.100 0.120 0.000 1.005 90 R CB 0.788 31.198 30.300 0.182 0.000 0.987 90 R HN 0.819 nan 8.270 nan 0.000 0.452 91 T N 2.742 117.361 114.554 0.108 0.000 2.797 91 T HA 0.473 4.894 4.350 0.118 0.000 0.279 91 T C -0.647 174.120 174.700 0.112 0.000 0.991 91 T CA -0.969 61.186 62.100 0.092 0.000 0.979 91 T CB 1.527 70.408 68.868 0.021 0.000 0.943 91 T HN 0.397 nan 8.240 nan 0.000 0.444 92 L N 3.039 124.311 121.223 0.082 0.000 2.381 92 L HA 0.654 5.065 4.340 0.118 0.000 0.274 92 L C -0.572 176.251 176.870 -0.080 0.000 0.988 92 L CA -0.812 54.018 54.840 -0.016 0.000 0.824 92 L CB 1.611 43.544 42.059 -0.209 0.000 1.263 92 L HN 1.066 nan 8.230 nan 0.000 0.410 93 C N 6.566 125.832 119.300 -0.056 0.000 2.256 93 C HA 0.354 4.885 4.460 0.118 0.000 0.333 93 C C 1.907 176.860 174.990 -0.061 0.000 1.183 93 C CA -0.626 58.364 59.018 -0.048 0.000 1.692 93 C CB -1.468 26.255 27.740 -0.028 0.000 2.274 93 C HN 0.907 nan 8.230 nan 0.000 0.509 94 I N 3.942 124.469 120.570 -0.072 0.000 2.353 94 I HA 0.234 4.474 4.170 0.118 0.000 0.248 94 I C 1.452 177.581 176.117 0.020 0.000 1.119 94 I CA 2.024 63.300 61.300 -0.041 0.000 1.417 94 I CB -0.385 37.596 38.000 -0.032 0.000 1.078 94 I HN 0.661 nan 8.210 nan 0.000 0.421 95 G N 0.013 108.834 108.800 0.036 0.000 2.522 95 G HA2 0.319 4.349 3.960 0.118 0.000 0.177 95 G HA3 0.319 4.349 3.960 0.118 0.000 0.177 95 G C -0.019 174.912 174.900 0.051 0.000 1.298 95 G CA -0.186 44.946 45.100 0.053 0.000 0.670 95 G HN 0.350 nan 8.290 nan 0.000 0.664 96 Q N 0.057 119.888 119.800 0.052 0.000 2.353 96 Q HA 0.709 5.120 4.340 0.118 0.000 0.268 96 Q C -1.184 174.836 176.000 0.033 0.000 1.045 96 Q CA -0.694 55.140 55.803 0.053 0.000 0.811 96 Q CB 2.666 31.444 28.738 0.067 0.000 1.305 96 Q HN 0.435 nan 8.270 nan 0.000 0.447 97 A N 1.438 124.268 122.820 0.016 0.000 2.410 97 A HA 0.765 5.156 4.320 0.118 0.000 0.289 97 A C -0.641 176.919 177.584 -0.039 0.000 1.200 97 A CA -0.400 51.630 52.037 -0.011 0.000 0.751 97 A CB 0.698 19.682 19.000 -0.027 0.000 1.161 97 A HN 0.773 nan 8.150 nan 0.000 0.459 98 A N 1.283 124.079 122.820 -0.040 0.000 2.275 98 A HA 0.641 5.031 4.320 0.118 0.000 0.282 98 A C 1.799 179.289 177.584 -0.157 0.000 1.275 98 A CA 0.522 52.507 52.037 -0.086 0.000 0.842 98 A CB -0.158 18.825 19.000 -0.030 0.000 1.280 98 A HN 1.376 nan 8.150 nan 0.000 0.508 99 S N -1.314 114.215 115.700 -0.285 0.000 2.359 99 S HA -0.124 4.417 4.470 0.118 0.000 0.224 99 S C 2.019 176.475 174.600 -0.241 0.000 1.035 99 S CA 2.079 60.032 58.200 -0.411 0.000 1.018 99 S CB -0.691 61.914 63.200 -0.991 0.000 0.876 99 S HN 1.147 nan 8.310 nan 0.000 0.448 100 A N 0.726 123.447 122.820 -0.164 0.000 1.898 100 A HA 0.151 4.541 4.320 0.118 0.000 0.216 100 A C 2.374 179.922 177.584 -0.059 0.000 1.181 100 A CA 1.755 53.740 52.037 -0.087 0.000 0.620 100 A CB -1.623 17.353 19.000 -0.039 0.000 0.819 100 A HN 0.638 nan 8.150 nan 0.000 0.442 101 G N -0.548 108.222 108.800 -0.051 0.000 2.422 101 G HA2 0.026 4.057 3.960 0.118 0.000 0.218 101 G HA3 0.026 4.057 3.960 0.118 0.000 0.218 101 G C 1.708 176.582 174.900 -0.044 0.000 1.146 101 G CA 1.356 46.438 45.100 -0.030 0.000 0.769 101 G HN 0.783 nan 8.290 nan 0.000 0.547 102 A N 0.540 123.315 122.820 -0.076 0.000 1.933 102 A HA 0.054 4.445 4.320 0.118 0.000 0.218 102 A C 2.336 179.874 177.584 -0.077 0.000 1.175 102 A CA 1.665 53.652 52.037 -0.084 0.000 0.628 102 A CB -0.394 18.533 19.000 -0.121 0.000 0.814 102 A HN 0.516 nan 8.150 nan 0.000 0.444 103 L N -0.220 120.951 121.223 -0.087 0.000 2.046 103 L HA -0.111 4.300 4.340 0.118 0.000 0.208 103 L C 2.154 178.998 176.870 -0.043 0.000 1.077 103 L CA 1.794 56.578 54.840 -0.092 0.000 0.747 103 L CB -0.428 41.561 42.059 -0.116 0.000 0.896 103 L HN 0.394 nan 8.230 nan 0.000 0.432 104 L N -1.497 119.722 121.223 -0.005 0.000 2.072 104 L HA -0.123 4.288 4.340 0.118 0.000 0.205 104 L C 2.465 179.330 176.870 -0.007 0.000 1.079 104 L CA 0.629 55.489 54.840 0.033 0.000 0.752 104 L CB -0.843 41.237 42.059 0.036 0.000 0.906 104 L HN 0.323 nan 8.230 nan 0.000 0.436 105 L N 0.896 122.105 121.223 -0.024 0.000 1.990 105 L HA -0.206 4.205 4.340 0.118 0.000 0.213 105 L C 2.582 179.417 176.870 -0.059 0.000 1.072 105 L CA 2.241 57.059 54.840 -0.037 0.000 0.755 105 L CB -0.761 41.274 42.059 -0.040 0.000 0.889 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 A N -1.111 121.668 122.820 -0.068 0.000 2.066 106 A HA 0.099 4.490 4.320 0.118 0.000 0.218 106 A C 2.087 179.546 177.584 -0.208 0.000 1.157 106 A CA 1.009 53.003 52.037 -0.073 0.000 0.670 106 A CB -1.169 17.815 19.000 -0.025 0.000 0.804 106 A HN 0.535 nan 8.150 nan 0.000 0.453 107 G N -0.280 108.364 108.800 -0.260 0.000 3.088 107 G HA2 0.388 4.419 3.960 0.118 0.000 0.212 107 G HA3 0.388 4.419 3.960 0.118 0.000 0.212 107 G C 0.753 175.510 174.900 -0.238 0.000 1.173 107 G CA 0.450 45.263 45.100 -0.479 0.000 0.779 107 G HN 0.676 nan 8.290 nan 0.000 0.540 108 G N -0.179 108.550 108.800 -0.119 0.000 2.684 108 G HA2 0.488 4.519 3.960 0.118 0.000 0.255 108 G HA3 0.488 4.519 3.960 0.118 0.000 0.255 108 G C 0.507 175.407 174.900 -0.001 0.000 1.219 108 G CA 0.132 45.204 45.100 -0.047 0.000 0.901 108 G HN 0.528 nan 8.290 nan 0.000 0.548 109 A N 0.074 122.903 122.820 0.016 0.000 2.483 109 A HA 0.314 4.705 4.320 0.118 0.000 0.238 109 A C 0.766 178.371 177.584 0.035 0.000 1.070 109 A CA -0.042 52.019 52.037 0.038 0.000 0.770 109 A CB 0.085 19.103 19.000 0.030 0.000 1.008 109 A HN 0.630 nan 8.150 nan 0.000 0.497 110 K N 0.948 121.379 120.400 0.052 0.000 2.473 110 K HA 0.228 4.619 4.320 0.118 0.000 0.277 110 K C 1.249 177.857 176.600 0.013 0.000 1.052 110 K CA 1.163 57.471 56.287 0.036 0.000 1.114 110 K CB -0.069 32.452 32.500 0.034 0.000 0.869 110 K HN 1.455 nan 8.250 nan 0.000 0.481 111 G N 3.005 111.796 108.800 -0.015 0.000 2.179 111 G HA2 -0.323 3.708 3.960 0.118 0.000 0.260 111 G HA3 -0.323 3.708 3.960 0.118 0.000 0.260 111 G C 0.327 175.200 174.900 -0.044 0.000 0.977 111 G CA 0.276 45.366 45.100 -0.018 0.000 0.641 111 G HN 0.627 nan 8.290 nan 0.000 0.533 112 K N 0.089 120.440 120.400 -0.082 0.000 2.618 112 K HA 0.273 4.664 4.320 0.118 0.000 0.207 112 K C 0.470 176.895 176.600 -0.291 0.000 1.058 112 K CA -0.337 55.922 56.287 -0.047 0.000 1.086 112 K CB 0.711 33.265 32.500 0.090 0.000 0.827 112 K HN 0.305 nan 8.250 nan 0.000 0.481 113 R N 1.095 121.244 120.500 -0.585 0.000 2.387 113 R HA 0.410 4.821 4.340 0.118 0.000 0.314 113 R C -0.406 175.430 176.300 -0.773 0.000 0.958 113 R CA -0.579 55.244 56.100 -0.462 0.000 0.846 113 R CB 1.219 31.390 30.300 -0.215 0.000 1.147 113 R HN 0.132 nan 8.270 nan 0.000 0.447 114 H N 0.289 119.287 119.070 -0.119 0.000 2.990 114 H HA 0.543 5.167 4.556 0.114 0.000 0.343 114 H C -0.532 174.682 175.328 -0.189 0.000 1.270 114 H CA -0.942 54.954 56.048 -0.253 0.000 1.118 114 H CB 2.029 31.533 29.762 -0.429 0.000 1.861 114 H HN 0.808 nan 8.280 nan 0.000 0.544 115 C N 0.063 119.312 119.300 -0.085 0.000 3.340 115 C HA 0.768 5.299 4.460 0.118 0.000 0.333 115 C C -0.607 174.346 174.990 -0.061 0.000 1.464 115 C CA -0.912 58.069 59.018 -0.061 0.000 1.337 115 C CB 0.607 28.314 27.740 -0.055 0.000 1.740 115 C HN 0.668 nan 8.230 nan 0.000 0.450 116 L N 0.753 121.961 121.223 -0.025 0.000 2.400 116 L HA 0.466 4.877 4.340 0.118 0.000 0.264 116 L C -1.506 175.342 176.870 -0.038 0.000 1.061 116 L CA -1.832 53.008 54.840 0.000 0.000 0.799 116 L CB 1.403 43.479 42.059 0.028 0.000 1.240 116 L HN 0.449 nan 8.230 nan 0.000 0.461 117 P HA -0.084 nan 4.420 nan 0.000 0.221 117 P C 0.434 177.512 177.300 -0.370 0.000 1.150 117 P CA 1.387 64.350 63.100 -0.229 0.000 0.800 117 P CB 0.139 31.660 31.700 -0.299 0.000 0.787 118 H N -2.263 116.807 119.070 0.001 0.000 2.528 118 H HA 0.305 4.927 4.556 0.109 0.000 0.282 118 H C 0.304 175.633 175.328 0.001 0.000 1.097 118 H CA -0.247 55.800 56.048 -0.001 0.000 1.121 118 H CB -0.083 29.680 29.762 0.002 0.000 1.590 118 H HN -0.056 nan 8.280 nan 0.000 0.553 119 S N 0.518 116.253 115.700 0.059 0.000 2.573 119 S HA 0.119 4.660 4.470 0.118 0.000 0.277 119 S C 0.474 175.097 174.600 0.039 0.000 1.346 119 S CA -0.170 58.055 58.200 0.041 0.000 1.034 119 S CB 0.858 64.062 63.200 0.006 0.000 0.879 119 S HN 0.399 nan 8.310 nan 0.000 0.528 120 S N 2.208 117.940 115.700 0.052 0.000 2.596 120 S HA 0.598 5.139 4.470 0.118 0.000 0.318 120 S C -0.478 174.160 174.600 0.064 0.000 1.097 120 S CA -0.701 57.547 58.200 0.080 0.000 1.080 120 S CB 0.317 63.590 63.200 0.123 0.000 0.991 120 S HN 0.406 nan 8.310 nan 0.000 0.471 124 H N 1.376 120.399 119.070 -0.077 0.000 3.024 124 H HA 0.448 5.074 4.556 0.117 0.000 0.324 124 H C -1.543 173.756 175.328 -0.048 0.000 1.347 124 H CA -0.664 55.346 56.048 -0.063 0.000 1.182 124 H CB 0.685 30.401 29.762 -0.077 0.000 1.889 124 H HN 0.858 nan 8.280 nan 0.000 0.528 125 Q N 1.148 121.077 119.800 0.215 0.000 2.524 125 Q HA 0.416 4.826 4.340 0.118 0.000 0.246 125 Q C 0.056 176.181 176.000 0.209 0.000 1.063 125 Q CA -0.500 55.383 55.803 0.133 0.000 0.945 125 Q CB 0.961 29.735 28.738 0.060 0.000 1.292 125 Q HN 0.705 nan 8.270 nan 0.000 0.518 126 V N 0.179 120.155 119.914 0.103 0.000 2.872 126 V HA 0.251 4.441 4.120 0.118 0.000 0.307 126 V C -0.154 175.988 176.094 0.079 0.000 1.072 126 V CA -0.402 61.956 62.300 0.097 0.000 1.148 126 V CB -0.171 31.680 31.823 0.047 0.000 0.954 126 V HN 0.671 nan 8.190 nan 0.000 0.490 127 L N 4.399 125.669 121.223 0.078 0.000 2.334 127 L HA 0.992 5.402 4.340 0.118 0.000 0.272 127 L C 0.725 177.621 176.870 0.043 0.000 1.020 127 L CA 0.172 55.034 54.840 0.037 0.000 0.812 127 L CB 1.544 43.613 42.059 0.017 0.000 1.264 127 L HN 1.054 nan 8.230 nan 0.000 0.439 128 G N -0.336 108.486 108.800 0.037 0.000 2.677 128 G HA2 0.742 4.772 3.960 0.118 0.000 0.283 128 G HA3 0.742 4.772 3.960 0.118 0.000 0.283 128 G C -1.076 173.853 174.900 0.049 0.000 1.221 128 G CA -0.128 45.002 45.100 0.050 0.000 0.851 128 G HN 0.976 nan 8.290 nan 0.000 0.504 129 G N -2.077 106.767 108.800 0.073 0.000 2.368 129 G HA2 0.575 4.606 3.960 0.118 0.000 0.303 129 G HA3 0.575 4.606 3.960 0.118 0.000 0.303 129 G C -2.255 172.718 174.900 0.122 0.000 1.590 129 G CA -0.033 45.112 45.100 0.075 0.000 0.938 129 G HN 1.730 nan 8.290 nan 0.000 0.675 130 Y N 0.030 120.297 120.300 -0.056 0.000 2.592 130 Y HA 0.762 5.382 4.550 0.117 0.000 0.334 130 Y C -1.007 174.839 175.900 -0.089 0.000 1.136 130 Y CA -0.779 57.248 58.100 -0.122 0.000 1.042 130 Y CB 2.364 40.711 38.460 -0.189 0.000 1.325 130 Y HN 0.781 nan 8.280 nan 0.000 0.457 131 Q N 3.095 122.295 119.800 -1.000 0.000 2.304 131 Q HA 0.709 5.120 4.340 0.118 0.000 0.270 131 Q C -0.751 174.772 176.000 -0.794 0.000 1.035 131 Q CA -0.115 55.320 55.803 -0.612 0.000 0.781 131 Q CB 2.101 30.619 28.738 -0.367 0.000 1.261 131 Q HN 1.136 nan 8.270 nan 0.000 0.444 132 G N 1.965 110.611 108.800 -0.258 0.000 2.404 132 G HA2 -0.004 4.027 3.960 0.118 0.000 0.253 132 G HA3 -0.004 4.027 3.960 0.118 0.000 0.253 132 G C -1.412 173.549 174.900 0.101 0.000 1.253 132 G CA -0.903 44.171 45.100 -0.044 0.000 0.917 132 G HN 0.537 nan 8.290 nan 0.000 0.480 133 Q N -0.039 119.847 119.800 0.142 0.000 2.421 133 Q HA 0.383 4.794 4.340 0.118 0.000 0.255 133 Q C 1.711 177.786 176.000 0.124 0.000 1.013 133 Q CA 0.302 56.170 55.803 0.107 0.000 0.895 133 Q CB 1.123 29.914 28.738 0.088 0.000 1.271 133 Q HN 0.829 nan 8.270 nan 0.000 0.460 134 G N 1.043 109.890 108.800 0.079 0.000 2.476 134 G HA2 -0.296 3.735 3.960 0.118 0.000 0.218 134 G HA3 -0.296 3.735 3.960 0.118 0.000 0.218 134 G C 1.213 176.148 174.900 0.059 0.000 1.164 134 G CA 1.462 46.602 45.100 0.067 0.000 0.768 134 G HN 0.634 nan 8.290 nan 0.000 0.560 135 T N 1.133 115.715 114.554 0.047 0.000 2.699 135 T HA -0.131 4.290 4.350 0.118 0.000 0.268 135 T C 1.969 176.684 174.700 0.024 0.000 1.036 135 T CA 1.615 63.732 62.100 0.029 0.000 1.147 135 T CB -0.310 68.573 68.868 0.025 0.000 0.862 135 T HN 0.232 nan 8.240 nan 0.000 0.446 136 D N 0.678 121.114 120.400 0.060 0.000 2.178 136 D HA 0.048 4.759 4.640 0.118 0.000 0.202 136 D C 2.098 178.361 176.300 -0.062 0.000 0.974 136 D CA 0.552 54.571 54.000 0.032 0.000 0.841 136 D CB -0.283 40.611 40.800 0.158 0.000 0.953 136 D HN 0.377 nan 8.370 nan 0.000 0.478 137 I N 1.081 121.691 120.570 0.067 0.000 2.226 137 I HA -0.266 3.975 4.170 0.118 0.000 0.245 137 I C 2.368 178.498 176.117 0.021 0.000 1.100 137 I CA 0.922 62.276 61.300 0.090 0.000 1.374 137 I CB -0.094 37.998 38.000 0.154 0.000 1.057 137 I HN -0.064 nan 8.210 nan 0.000 0.413 138 Q N 0.532 120.337 119.800 0.008 0.000 2.084 138 Q HA -0.140 4.271 4.340 0.118 0.000 0.202 138 Q C 2.294 178.263 176.000 -0.051 0.000 0.978 138 Q CA 1.605 57.401 55.803 -0.011 0.000 0.844 138 Q CB -0.457 28.276 28.738 -0.009 0.000 0.898 138 Q HN 0.553 nan 8.270 nan 0.000 0.426 139 I N 0.449 120.965 120.570 -0.090 0.000 2.127 139 I HA -0.307 3.934 4.170 0.118 0.000 0.241 139 I C 2.401 178.357 176.117 -0.269 0.000 1.075 139 I CA 1.352 62.543 61.300 -0.182 0.000 1.334 139 I CB -0.389 37.470 38.000 -0.235 0.000 1.040 139 I HN 0.307 nan 8.210 nan 0.000 0.405 140 H N 0.242 119.157 119.070 -0.258 0.000 2.423 140 H HA -0.024 4.603 4.556 0.117 0.000 0.297 140 H C 2.337 177.602 175.328 -0.106 0.000 1.075 140 H CA 1.317 57.227 56.048 -0.230 0.000 1.342 140 H CB -0.058 29.450 29.762 -0.423 0.000 1.395 140 H HN 0.384 nan 8.280 nan 0.000 0.530 141 A N 1.738 124.569 122.820 0.018 0.000 1.883 141 A HA -0.196 4.194 4.320 0.118 0.000 0.217 141 A C 2.352 179.929 177.584 -0.011 0.000 1.186 141 A CA 1.608 53.654 52.037 0.016 0.000 0.624 141 A CB -0.331 18.680 19.000 0.018 0.000 0.822 141 A HN 0.304 nan 8.150 nan 0.000 0.444 142 K N -1.042 119.335 120.400 -0.039 0.000 2.103 142 K HA -0.220 4.171 4.320 0.118 0.000 0.207 142 K C 2.365 178.937 176.600 -0.046 0.000 1.048 142 K CA 1.673 57.934 56.287 -0.043 0.000 0.930 142 K CB -0.115 32.351 32.500 -0.056 0.000 0.716 142 K HN 0.514 nan 8.250 nan 0.000 0.444 143 Q N 0.618 120.377 119.800 -0.068 0.000 2.119 143 Q HA -0.092 4.319 4.340 0.118 0.000 0.201 143 Q C 1.768 177.755 176.000 -0.021 0.000 0.972 143 Q CA 1.903 57.669 55.803 -0.061 0.000 0.847 143 Q CB -0.307 28.367 28.738 -0.106 0.000 0.903 143 Q HN 0.151 nan 8.270 nan 0.000 0.433 144 T N 0.318 114.871 114.554 -0.001 0.000 2.746 144 T HA -0.184 4.237 4.350 0.118 0.000 0.267 144 T C 1.504 176.208 174.700 0.007 0.000 1.039 144 T CA 1.417 63.527 62.100 0.017 0.000 1.142 144 T CB -0.249 68.640 68.868 0.035 0.000 0.866 144 T HN 0.334 nan 8.240 nan 0.000 0.444 145 Q N 1.610 121.409 119.800 -0.001 0.000 2.061 145 Q HA -0.098 4.313 4.340 0.118 0.000 0.204 145 Q C 2.261 178.256 176.000 -0.008 0.000 0.984 145 Q CA 1.753 57.553 55.803 -0.004 0.000 0.846 145 Q CB -0.319 28.414 28.738 -0.008 0.000 0.902 145 Q HN 0.540 nan 8.270 nan 0.000 0.421 146 R N -0.788 119.704 120.500 -0.014 0.000 2.083 146 R HA -0.117 4.294 4.340 0.118 0.000 0.237 146 R C 1.960 178.252 176.300 -0.012 0.000 1.137 146 R CA 1.783 57.874 56.100 -0.016 0.000 0.951 146 R CB -0.479 29.808 30.300 -0.021 0.000 0.851 146 R HN 0.243 nan 8.270 nan 0.000 0.434 147 V N 0.712 120.621 119.914 -0.009 0.000 2.407 147 V HA -0.226 3.965 4.120 0.118 0.000 0.248 147 V C 2.466 178.554 176.094 -0.010 0.000 1.055 147 V CA 2.035 64.331 62.300 -0.007 0.000 1.049 147 V CB -0.503 31.321 31.823 0.002 0.000 0.662 147 V HN 0.489 nan 8.190 nan 0.000 0.455 148 S N -0.238 115.459 115.700 -0.004 0.000 2.368 148 S HA -0.219 4.321 4.470 0.118 0.000 0.225 148 S C 1.756 176.349 174.600 -0.011 0.000 1.030 148 S CA 1.792 59.990 58.200 -0.003 0.000 0.999 148 S CB -0.392 62.810 63.200 0.003 0.000 0.844 148 S HN 0.666 nan 8.310 nan 0.000 0.459 149 D N 1.050 121.443 120.400 -0.012 0.000 2.144 149 D HA -0.080 4.631 4.640 0.118 0.000 0.200 149 D C 2.218 178.506 176.300 -0.020 0.000 0.978 149 D CA 0.950 54.942 54.000 -0.014 0.000 0.833 149 D CB -0.518 40.275 40.800 -0.013 0.000 0.961 149 D HN 0.564 nan 8.370 nan 0.000 0.470 150 Q N -0.098 119.688 119.800 -0.023 0.000 2.096 150 Q HA -0.152 4.259 4.340 0.118 0.000 0.204 150 Q C 2.238 178.204 176.000 -0.057 0.000 0.982 150 Q CA 0.738 56.521 55.803 -0.033 0.000 0.850 150 Q CB -0.175 28.545 28.738 -0.030 0.000 0.901 150 Q HN 0.188 nan 8.270 nan 0.000 0.422 151 L N 1.350 122.539 121.223 -0.058 0.000 2.046 151 L HA -0.193 4.217 4.340 0.118 0.000 0.208 151 L C 1.632 178.467 176.870 -0.058 0.000 1.077 151 L CA 1.739 56.532 54.840 -0.078 0.000 0.747 151 L CB -0.562 41.460 42.059 -0.062 0.000 0.896 151 L HN 0.149 nan 8.230 nan 0.000 0.432 152 N N -0.259 118.421 118.700 -0.033 0.000 2.084 152 N HA -0.209 4.602 4.740 0.118 0.000 0.190 152 N C 1.791 177.294 175.510 -0.013 0.000 1.030 152 N CA 1.762 54.803 53.050 -0.016 0.000 0.849 152 N CB -0.359 38.122 38.487 -0.011 0.000 1.012 152 N HN 0.581 nan 8.380 nan 0.000 0.423 153 Q N 0.353 120.141 119.800 -0.020 0.000 2.124 153 Q HA -0.016 4.395 4.340 0.118 0.000 0.202 153 Q C 2.147 178.141 176.000 -0.010 0.000 0.977 153 Q CA 0.905 56.699 55.803 -0.014 0.000 0.850 153 Q CB -0.103 28.627 28.738 -0.013 0.000 0.901 153 Q HN 0.420 nan 8.270 nan 0.000 0.429 154 I N 0.467 121.015 120.570 -0.036 0.000 2.252 154 I HA -0.270 3.971 4.170 0.118 0.000 0.245 154 I C 2.147 178.306 176.117 0.070 0.000 1.102 154 I CA 1.049 62.333 61.300 -0.028 0.000 1.385 154 I CB -0.202 37.633 38.000 -0.276 0.000 1.064 154 I HN 0.193 nan 8.210 nan 0.000 0.414 155 L N 0.430 121.667 121.223 0.023 0.000 2.093 155 L HA -0.164 4.247 4.340 0.118 0.000 0.208 155 L C 2.881 179.808 176.870 0.096 0.000 1.085 155 L CA 1.153 56.038 54.840 0.075 0.000 0.755 155 L CB -0.717 41.375 42.059 0.055 0.000 0.904 155 L HN 0.232 nan 8.230 nan 0.000 0.435 156 A N 0.398 123.247 122.820 0.049 0.000 1.865 156 A HA -0.291 4.100 4.320 0.118 0.000 0.217 156 A C 2.393 179.980 177.584 0.005 0.000 1.191 156 A CA 2.184 54.233 52.037 0.020 0.000 0.623 156 A CB -0.590 18.409 19.000 -0.003 0.000 0.826 156 A HN 0.330 nan 8.150 nan 0.000 0.444 157 K N -1.307 119.086 120.400 -0.012 0.000 2.034 157 K HA -0.268 4.122 4.320 0.118 0.000 0.214 157 K C 1.972 178.497 176.600 -0.126 0.000 1.051 157 K CA 1.995 58.229 56.287 -0.088 0.000 0.931 157 K CB -0.375 32.041 32.500 -0.140 0.000 0.715 157 K HN 0.700 nan 8.250 nan 0.000 0.446 158 H N -0.806 118.287 119.070 0.038 0.000 2.470 158 H HA -0.026 4.602 4.556 0.121 0.000 0.289 158 H C 2.151 177.498 175.328 0.031 0.000 1.033 158 H CA 1.756 57.831 56.048 0.046 0.000 1.331 158 H CB 0.207 30.012 29.762 0.072 0.000 1.414 158 H HN 0.527 nan 8.280 nan 0.000 0.545 159 T N -3.451 111.181 114.554 0.129 0.000 3.009 159 T HA 0.197 4.618 4.350 0.118 0.000 0.258 159 T C 1.865 176.560 174.700 -0.008 0.000 1.063 159 T CA 0.974 63.118 62.100 0.074 0.000 1.139 159 T CB 0.247 69.172 68.868 0.095 0.000 0.890 159 T HN 0.432 nan 8.240 nan 0.000 0.471 160 G N 1.356 110.142 108.800 -0.024 0.000 2.194 160 G HA2 -0.198 3.833 3.960 0.118 0.000 0.236 160 G HA3 -0.198 3.833 3.960 0.118 0.000 0.236 160 G C 0.155 175.007 174.900 -0.079 0.000 0.987 160 G CA -0.039 45.031 45.100 -0.050 0.000 0.635 160 G HN 0.582 nan 8.290 nan 0.000 0.520 161 K N 1.319 121.654 120.400 -0.108 0.000 2.219 161 K HA 0.304 4.694 4.320 0.118 0.000 0.258 161 K C 0.092 176.647 176.600 -0.076 0.000 1.008 161 K CA -0.402 55.801 56.287 -0.139 0.000 0.928 161 K CB 0.432 32.794 32.500 -0.231 0.000 0.983 161 K HN 0.235 nan 8.250 nan 0.000 0.484 162 D N 1.560 121.918 120.400 -0.070 0.000 2.382 162 D HA 0.019 4.730 4.640 0.118 0.000 0.245 162 D C 1.697 177.978 176.300 -0.031 0.000 1.120 162 D CA -0.006 53.967 54.000 -0.044 0.000 0.890 162 D CB 0.774 41.550 40.800 -0.041 0.000 1.201 162 D HN 0.357 nan 8.370 nan 0.000 0.433 163 I N 1.272 121.829 120.570 -0.022 0.000 2.248 163 I HA -0.335 3.905 4.170 0.118 0.000 0.248 163 I C 1.741 177.849 176.117 -0.015 0.000 1.107 163 I CA 1.464 62.756 61.300 -0.014 0.000 1.373 163 I CB -0.043 37.948 38.000 -0.014 0.000 1.055 163 I HN 0.331 nan 8.210 nan 0.000 0.418 164 E N 0.172 120.360 120.200 -0.019 0.000 2.107 164 E HA -0.206 4.214 4.350 0.118 0.000 0.191 164 E C 2.083 178.669 176.600 -0.023 0.000 0.982 164 E CA 0.664 57.052 56.400 -0.020 0.000 0.809 164 E CB -0.178 29.510 29.700 -0.020 0.000 0.756 164 E HN 0.275 nan 8.360 nan 0.000 0.459 165 R N 0.659 121.143 120.500 -0.027 0.000 2.075 165 R HA -0.068 4.343 4.340 0.118 0.000 0.232 165 R C 1.820 178.113 176.300 -0.012 0.000 1.126 165 R CA 1.193 57.275 56.100 -0.030 0.000 0.963 165 R CB -0.688 29.583 30.300 -0.049 0.000 0.858 165 R HN 0.083 nan 8.270 nan 0.000 0.435 166 V N 1.114 121.034 119.914 0.010 0.000 2.358 166 V HA -0.184 4.007 4.120 0.118 0.000 0.246 166 V C 2.358 178.452 176.094 -0.001 0.000 1.047 166 V CA 2.182 64.512 62.300 0.049 0.000 1.035 166 V CB -0.607 31.252 31.823 0.061 0.000 0.658 166 V HN 0.540 nan 8.190 nan 0.000 0.452 167 E N 0.545 120.737 120.200 -0.012 0.000 2.085 167 E HA -0.302 4.119 4.350 0.118 0.000 0.194 167 E C 2.302 178.881 176.600 -0.036 0.000 0.994 167 E CA 1.771 58.159 56.400 -0.020 0.000 0.801 167 E CB -0.132 29.558 29.700 -0.016 0.000 0.743 167 E HN 0.590 nan 8.360 nan 0.000 0.453 168 K N 0.223 120.596 120.400 -0.046 0.000 2.026 168 K HA -0.187 4.204 4.320 0.118 0.000 0.208 168 K C 1.604 178.133 176.600 -0.117 0.000 1.048 168 K CA 1.887 58.136 56.287 -0.063 0.000 0.929 168 K CB -0.038 32.429 32.500 -0.056 0.000 0.713 168 K HN 0.077 nan 8.250 nan 0.000 0.439 169 D N 0.081 120.375 120.400 -0.178 0.000 2.178 169 D HA -0.112 4.599 4.640 0.118 0.000 0.202 169 D C 1.691 177.790 176.300 -0.336 0.000 0.974 169 D CA 1.742 55.489 54.000 -0.423 0.000 0.841 169 D CB -0.151 40.327 40.800 -0.537 0.000 0.953 169 D HN 0.502 nan 8.370 nan 0.000 0.478 170 T N -2.266 112.202 114.554 -0.143 0.000 3.107 170 T HA 0.010 4.431 4.350 0.118 0.000 0.249 170 T C 1.435 176.130 174.700 -0.007 0.000 1.096 170 T CA -0.069 62.003 62.100 -0.046 0.000 1.012 170 T CB -0.042 68.818 68.868 -0.014 0.000 0.977 170 T HN 0.028 nan 8.240 nan 0.000 0.527 171 N N 1.320 120.000 118.700 -0.034 0.000 2.094 171 N HA -0.110 4.701 4.740 0.118 0.000 0.191 171 N C 0.640 176.149 175.510 -0.002 0.000 1.023 171 N CA 0.897 53.938 53.050 -0.015 0.000 0.857 171 N CB 0.152 38.625 38.487 -0.024 0.000 1.013 171 N HN 0.504 nan 8.380 nan 0.000 0.426 172 R N 0.224 120.728 120.500 0.007 0.000 2.919 172 R HA 0.208 4.619 4.340 0.118 0.000 0.260 172 R C -1.148 175.186 176.300 0.057 0.000 1.067 172 R CA -0.842 55.271 56.100 0.022 0.000 1.003 172 R CB 0.841 31.160 30.300 0.032 0.000 1.192 172 R HN 0.033 nan 8.270 nan 0.000 0.488 173 D N 1.461 121.881 120.400 0.034 0.000 2.586 173 D HA -0.127 4.584 4.640 0.118 0.000 0.234 173 D C -0.937 175.394 176.300 0.052 0.000 1.132 173 D CA 1.213 55.212 54.000 -0.002 0.000 0.860 173 D CB 0.123 40.889 40.800 -0.057 0.000 1.159 173 D HN 0.251 nan 8.370 nan 0.000 0.490 174 Y N 3.847 124.026 120.300 -0.202 0.000 2.426 174 Y HA 0.320 4.943 4.550 0.121 0.000 0.325 174 Y C -1.370 174.395 175.900 -0.225 0.000 0.989 174 Y CA -1.221 56.796 58.100 -0.138 0.000 1.284 174 Y CB -0.005 38.383 38.460 -0.120 0.000 1.104 174 Y HN 0.159 nan 8.280 nan 0.000 0.481 175 F N 5.894 125.691 119.950 -0.254 0.000 2.396 175 F HA 0.506 5.098 4.527 0.107 0.000 0.343 175 F C -0.666 174.864 175.800 -0.450 0.000 1.104 175 F CA -0.324 57.514 58.000 -0.270 0.000 1.161 175 F CB 0.840 39.755 39.000 -0.142 0.000 1.146 175 F HN 0.252 nan 8.300 nan 0.000 0.522 176 L N 2.383 123.501 121.223 -0.175 0.000 2.362 176 L HA 0.429 4.839 4.340 0.118 0.000 0.275 176 L C 0.220 177.043 176.870 -0.079 0.000 0.998 176 L CA -0.737 53.975 54.840 -0.213 0.000 0.820 176 L CB 1.951 43.842 42.059 -0.280 0.000 1.270 176 L HN 0.697 nan 8.230 nan 0.000 0.415 177 T N -0.202 114.312 114.554 -0.067 0.000 2.855 177 T HA 0.177 4.598 4.350 0.118 0.000 0.314 177 T C -1.821 172.850 174.700 -0.049 0.000 1.077 177 T CA -1.078 60.995 62.100 -0.045 0.000 1.095 177 T CB 0.668 69.512 68.868 -0.041 0.000 0.987 177 T HN 0.383 nan 8.240 nan 0.000 0.546 178 P HA -0.154 nan 4.420 nan 0.000 0.217 178 P C 1.419 178.692 177.300 -0.044 0.000 1.162 178 P CA 1.383 64.450 63.100 -0.054 0.000 0.901 178 P CB 0.002 31.660 31.700 -0.070 0.000 0.793 179 E N -0.376 119.801 120.200 -0.039 0.000 2.085 179 E HA -0.204 4.217 4.350 0.118 0.000 0.194 179 E C 1.984 178.582 176.600 -0.003 0.000 0.994 179 E CA 1.336 57.722 56.400 -0.023 0.000 0.801 179 E CB -0.739 28.948 29.700 -0.020 0.000 0.743 179 E HN 0.438 nan 8.360 nan 0.000 0.453 180 E N -0.149 120.047 120.200 -0.006 0.000 2.150 180 E HA -0.128 4.293 4.350 0.118 0.000 0.193 180 E C 1.948 178.578 176.600 0.049 0.000 0.985 180 E CA 0.869 57.281 56.400 0.020 0.000 0.814 180 E CB -0.096 29.591 29.700 -0.021 0.000 0.752 180 E HN 0.288 nan 8.360 nan 0.000 0.466 181 A N 0.698 123.521 122.820 0.005 0.000 1.968 181 A HA -0.086 4.305 4.320 0.118 0.000 0.217 181 A C 2.426 180.042 177.584 0.053 0.000 1.169 181 A CA 0.712 52.760 52.037 0.019 0.000 0.638 181 A CB -0.359 18.620 19.000 -0.035 0.000 0.812 181 A HN 0.092 nan 8.150 nan 0.000 0.446 182 V N 0.395 120.319 119.914 0.017 0.000 2.295 182 V HA -0.272 3.919 4.120 0.118 0.000 0.246 182 V C 2.618 178.736 176.094 0.040 0.000 1.049 182 V CA 2.475 64.780 62.300 0.009 0.000 1.024 182 V CB -0.756 31.059 31.823 -0.013 0.000 0.648 182 V HN 0.800 nan 8.190 nan 0.000 0.447 183 E N -0.193 120.041 120.200 0.056 0.000 2.110 183 E HA -0.277 4.144 4.350 0.118 0.000 0.193 183 E C 2.042 178.696 176.600 0.090 0.000 0.988 183 E CA 1.723 58.160 56.400 0.061 0.000 0.804 183 E CB -0.527 29.211 29.700 0.063 0.000 0.745 183 E HN 0.687 nan 8.360 nan 0.000 0.458 184 Y N -0.507 119.804 120.300 0.019 0.000 2.395 184 Y HA 0.101 4.723 4.550 0.121 0.000 0.293 184 Y C 1.411 177.327 175.900 0.026 0.000 1.123 184 Y CA 1.535 59.659 58.100 0.040 0.000 1.227 184 Y CB 0.419 38.921 38.460 0.069 0.000 1.012 184 Y HN 0.232 nan 8.280 nan 0.000 0.552 185 G N -0.447 108.448 108.800 0.159 0.000 2.134 185 G HA2 -0.253 3.778 3.960 0.118 0.000 0.209 185 G HA3 -0.253 3.778 3.960 0.118 0.000 0.209 185 G C 0.742 175.719 174.900 0.128 0.000 0.993 185 G CA 0.336 45.491 45.100 0.092 0.000 0.669 185 G HN 0.396 nan 8.290 nan 0.000 0.519 186 L N -0.104 121.214 121.223 0.158 0.000 2.240 186 L HA 0.370 4.781 4.340 0.118 0.000 0.211 186 L C 1.688 178.563 176.870 0.009 0.000 1.106 186 L CA 1.401 56.295 54.840 0.089 0.000 0.793 186 L CB -0.214 41.874 42.059 0.049 0.000 0.927 186 L HN 0.626 nan 8.230 nan 0.000 0.446 187 I N -6.152 114.409 120.570 -0.015 0.000 3.264 187 I HA 0.362 4.602 4.170 0.118 0.000 0.315 187 I C -0.309 175.750 176.117 -0.097 0.000 1.154 187 I CA -0.817 60.430 61.300 -0.088 0.000 0.962 187 I CB 1.769 39.702 38.000 -0.112 0.000 1.265 187 I HN -0.241 nan 8.210 nan 0.000 0.463 188 D N 0.786 121.078 120.400 -0.181 0.000 2.379 188 D HA 0.114 4.825 4.640 0.118 0.000 0.218 188 D C 0.346 176.582 176.300 -0.107 0.000 1.006 188 D CA 0.969 54.886 54.000 -0.137 0.000 0.893 188 D CB 0.821 41.521 40.800 -0.167 0.000 1.019 188 D HN 0.704 nan 8.370 nan 0.000 0.503 189 S N -0.286 115.328 115.700 -0.144 0.000 2.588 189 S HA 0.604 5.144 4.470 0.118 0.000 0.269 189 S C -1.061 173.395 174.600 -0.240 0.000 1.157 189 S CA -0.918 57.207 58.200 -0.125 0.000 0.824 189 S CB 1.671 64.832 63.200 -0.065 0.000 1.126 189 S HN -0.001 nan 8.310 nan 0.000 0.464 190 I N 1.301 121.723 120.570 -0.247 0.000 2.433 190 I HA 0.535 4.776 4.170 0.118 0.000 0.292 190 I C -1.379 174.594 176.117 -0.240 0.000 1.001 190 I CA -0.634 60.514 61.300 -0.254 0.000 1.119 190 I CB 1.326 39.256 38.000 -0.117 0.000 1.289 190 I HN 0.480 nan 8.210 nan 0.000 0.438 191 F N 4.766 124.699 119.950 -0.028 0.000 2.436 191 F HA 0.414 5.007 4.527 0.109 0.000 0.340 191 F C 1.021 176.792 175.800 -0.049 0.000 1.113 191 F CA -1.011 56.955 58.000 -0.057 0.000 1.022 191 F CB 1.643 40.582 39.000 -0.103 0.000 1.128 191 F HN 0.460 nan 8.300 nan 0.000 0.466 192 K N 1.271 121.763 120.400 0.153 0.000 2.121 192 K HA 0.128 4.519 4.320 0.118 0.000 0.203 192 K C -0.357 176.282 176.600 0.064 0.000 1.041 192 K CA 0.881 57.215 56.287 0.078 0.000 0.969 192 K CB 0.292 32.818 32.500 0.044 0.000 0.799 192 K HN 0.666 nan 8.250 nan 0.000 0.456 193 E N 0.639 120.863 120.200 0.040 0.000 2.227 193 E HA 0.236 4.657 4.350 0.118 0.000 0.268 193 E C -1.226 175.329 176.600 -0.074 0.000 0.907 193 E CA -0.830 55.566 56.400 -0.006 0.000 0.786 193 E CB 1.938 31.633 29.700 -0.008 0.000 1.191 193 E HN 0.092 nan 8.360 nan 0.000 0.411 194 R N 2.959 123.385 120.500 -0.124 0.000 2.570 194 R HA 0.156 4.567 4.340 0.118 0.000 0.277 194 R C -1.800 174.357 176.300 -0.239 0.000 1.039 194 R CA -0.911 55.034 56.100 -0.259 0.000 1.065 194 R CB 0.144 30.325 30.300 -0.198 0.000 0.964 194 R HN 0.468 nan 8.270 nan 0.000 0.428 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.962 63.100 -0.229 0.000 0.800 195 P CB 0.000 31.540 31.700 -0.267 0.000 0.726