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 1qmb_1_A DATA FIRST_RESID 25 DATA SEQUENCE KITPNLAEFA FSLYRQLAHQ SXSTNIFFSP VSIATAFAML SLGTKADTHD DATA SEQUENCE EILEGLNFNL TEIPEAAIHE GFQELLRTLN QPDSQLQLTT GNGLFLSEGL DATA SEQUENCE KLVDKFLEDV KKLYHSEAFT VNFGDTEEAK KQINDYVEKG TQGKIVDLVK DATA SEQUENCE ELDRDTVFAL VNYIFFKGKW ERPFEVKDTE EEDFHVDQVT TVKVPMMKRL DATA SEQUENCE GMFNIQHCKK LSSWVLLMKY LGNATAIFFL PDEGKLQHLE NELTHDIITK DATA SEQUENCE FLENXDRRSA SLHLPKLSIT GTYDLKSVLG QLGITKVFSN GADLSGVTEE DATA SEQUENCE APLKLSKAVH KAVLTIDEKG TEAAGAMF 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.613 176.600 0.022 0.000 0.988 25 K CA 0.000 56.297 56.287 0.017 0.000 0.838 25 K CB 0.000 32.505 32.500 0.009 0.000 1.064 26 I N -2.265 118.295 120.570 -0.017 0.000 4.240 26 I HA 0.282 4.452 4.170 -0.001 0.000 0.331 26 I C 0.979 177.027 176.117 -0.114 0.000 1.381 26 I CA -0.280 61.011 61.300 -0.015 0.000 1.136 26 I CB 0.838 38.820 38.000 -0.029 0.000 1.137 26 I HN -0.176 nan 8.210 nan 0.000 0.411 27 T N 3.452 117.942 114.554 -0.107 0.000 2.653 27 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 27 T C -0.269 174.237 174.700 -0.325 0.000 1.035 27 T CA 2.477 64.477 62.100 -0.168 0.000 1.154 27 T CB -1.312 67.504 68.868 -0.088 0.000 0.862 27 T HN 0.423 nan 8.240 nan 0.000 0.441 28 P HA -0.063 nan 4.420 nan 0.000 0.217 28 P C 0.805 177.977 177.300 -0.213 0.000 1.150 28 P CA 1.223 64.135 63.100 -0.314 0.000 0.832 28 P CB -0.185 31.601 31.700 0.143 0.000 0.787 29 N N -0.037 118.525 118.700 -0.230 0.000 2.120 29 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 29 N C 2.011 177.329 175.510 -0.319 0.000 1.024 29 N CA 1.054 53.869 53.050 -0.392 0.000 0.852 29 N CB -0.902 37.091 38.487 -0.824 0.000 1.003 29 N HN 0.131 nan 8.380 nan 0.000 0.424 30 L N 0.354 121.425 121.223 -0.254 0.000 1.988 30 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 30 L C 2.489 179.282 176.870 -0.128 0.000 1.071 30 L CA 1.185 55.958 54.840 -0.112 0.000 0.744 30 L CB -0.871 41.123 42.059 -0.108 0.000 0.893 30 L HN 0.193 nan 8.230 nan 0.000 0.433 31 A N 0.147 122.810 122.820 -0.261 0.000 1.909 31 A HA -0.338 3.982 4.320 -0.001 0.000 0.221 31 A C 2.140 179.522 177.584 -0.337 0.000 1.223 31 A CA 2.501 54.325 52.037 -0.355 0.000 0.658 31 A CB -0.727 18.065 19.000 -0.347 0.000 0.831 31 A HN 0.407 nan 8.150 nan 0.000 0.462 32 E N -1.455 118.730 120.200 -0.025 0.000 2.150 32 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 32 E C 1.563 178.196 176.600 0.055 0.000 0.985 32 E CA 0.976 57.473 56.400 0.161 0.000 0.814 32 E CB -0.386 29.384 29.700 0.117 0.000 0.752 32 E HN 0.646 nan 8.360 nan 0.000 0.466 33 F N 0.500 120.364 119.950 -0.142 0.000 2.146 33 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 33 F C 1.958 177.713 175.800 -0.075 0.000 1.096 33 F CA 1.495 59.430 58.000 -0.108 0.000 1.275 33 F CB -0.654 38.274 39.000 -0.119 0.000 1.008 33 F HN 0.048 nan 8.300 nan 0.000 0.480 34 A N 0.443 123.094 122.820 -0.283 0.000 1.883 34 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 34 A C 2.085 179.530 177.584 -0.233 0.000 1.186 34 A CA 2.041 53.879 52.037 -0.331 0.000 0.624 34 A CB -1.549 17.128 19.000 -0.538 0.000 0.822 34 A HN 0.422 nan 8.150 nan 0.000 0.444 35 F N 0.803 120.729 119.950 -0.041 0.000 2.146 35 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 35 F C 2.823 178.599 175.800 -0.039 0.000 1.096 35 F CA 1.102 59.082 58.000 -0.033 0.000 1.275 35 F CB -1.077 37.879 39.000 -0.073 0.000 1.008 35 F HN 0.125 nan 8.300 nan 0.000 0.480 36 S N 0.743 116.467 115.700 0.040 0.000 2.365 36 S HA -0.223 4.247 4.470 -0.001 0.000 0.221 36 S C 2.064 176.562 174.600 -0.170 0.000 1.037 36 S CA 1.507 59.672 58.200 -0.058 0.000 1.060 36 S CB -0.955 62.187 63.200 -0.096 0.000 0.974 36 S HN 0.293 nan 8.310 nan 0.000 0.427 37 L N 0.881 121.860 121.223 -0.406 0.000 2.043 37 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 37 L C 2.069 178.668 176.870 -0.451 0.000 1.075 37 L CA 1.878 56.400 54.840 -0.531 0.000 0.752 37 L CB -1.054 40.484 42.059 -0.869 0.000 0.891 37 L HN 0.410 nan 8.230 nan 0.000 0.432 38 Y N 0.639 120.718 120.300 -0.368 0.000 2.070 38 Y HA -0.288 4.261 4.550 -0.001 0.000 0.280 38 Y C 2.670 178.475 175.900 -0.159 0.000 1.148 38 Y CA 2.166 60.120 58.100 -0.243 0.000 1.125 38 Y CB -0.359 38.170 38.460 0.114 0.000 0.975 38 Y HN 0.161 nan 8.280 nan 0.000 0.492 39 R N -0.187 120.427 120.500 0.190 0.000 2.170 39 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 39 R C 2.138 178.396 176.300 -0.070 0.000 1.145 39 R CA 1.522 57.687 56.100 0.108 0.000 0.984 39 R CB -0.316 30.058 30.300 0.122 0.000 0.869 39 R HN 0.504 nan 8.270 nan 0.000 0.455 40 Q N 0.589 120.289 119.800 -0.167 0.000 2.049 40 Q HA -0.046 4.294 4.340 -0.001 0.000 0.198 40 Q C 2.341 178.209 176.000 -0.220 0.000 0.971 40 Q CA 1.165 56.852 55.803 -0.194 0.000 0.833 40 Q CB -0.171 28.424 28.738 -0.239 0.000 0.896 40 Q HN 0.393 nan 8.270 nan 0.000 0.434 41 L N 0.179 121.175 121.223 -0.378 0.000 2.141 41 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 41 L C 2.365 179.051 176.870 -0.307 0.000 1.094 41 L CA 0.943 55.544 54.840 -0.397 0.000 0.763 41 L CB -0.571 41.094 42.059 -0.656 0.000 0.908 41 L HN 0.093 nan 8.230 nan 0.000 0.437 42 A N -1.124 121.458 122.820 -0.397 0.000 1.968 42 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 42 A C 2.262 179.795 177.584 -0.085 0.000 1.169 42 A CA 1.215 53.082 52.037 -0.284 0.000 0.638 42 A CB -0.649 18.152 19.000 -0.332 0.000 0.812 42 A HN 0.440 nan 8.150 nan 0.000 0.446 43 H N -0.383 118.603 119.070 -0.139 0.000 2.403 43 H HA -0.032 4.524 4.556 -0.001 0.000 0.298 43 H C 2.039 177.325 175.328 -0.070 0.000 1.059 43 H CA 1.698 57.698 56.048 -0.080 0.000 1.363 43 H CB -0.165 29.553 29.762 -0.073 0.000 1.410 43 H HN 0.669 nan 8.280 nan 0.000 0.528 44 Q N 1.269 121.152 119.800 0.140 0.000 2.124 44 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 44 Q C 1.042 177.064 176.000 0.036 0.000 0.977 44 Q CA 0.976 56.831 55.803 0.087 0.000 0.850 44 Q CB 0.089 28.829 28.738 0.002 0.000 0.901 44 Q HN 0.462 nan 8.270 nan 0.000 0.429 48 T N 3.940 118.523 114.554 0.048 0.000 2.868 48 T HA 0.486 4.835 4.350 -0.001 0.000 0.306 48 T C -0.948 173.802 174.700 0.084 0.000 1.224 48 T CA -0.986 61.148 62.100 0.056 0.000 1.012 48 T CB 1.113 70.014 68.868 0.054 0.000 1.221 48 T HN 0.613 nan 8.240 nan 0.000 0.499 49 N N 1.450 120.200 118.700 0.085 0.000 2.458 49 N HA 0.249 4.988 4.740 -0.001 0.000 0.258 49 N C -0.638 174.990 175.510 0.196 0.000 1.219 49 N CA 0.300 53.425 53.050 0.125 0.000 0.902 49 N CB 0.397 38.935 38.487 0.085 0.000 1.076 49 N HN 0.469 nan 8.380 nan 0.000 0.455 50 I N 1.913 122.643 120.570 0.266 0.000 2.474 50 I HA 0.422 4.591 4.170 -0.001 0.000 0.294 50 I C -0.864 175.581 176.117 0.547 0.000 1.005 50 I CA -0.740 60.775 61.300 0.358 0.000 1.113 50 I CB 1.263 39.392 38.000 0.214 0.000 1.289 50 I HN 0.297 nan 8.210 nan 0.000 0.436 51 F N 8.536 128.753 119.950 0.445 0.000 2.651 51 F HA 0.577 5.103 4.527 -0.001 0.000 0.329 51 F C -1.560 174.605 175.800 0.608 0.000 1.186 51 F CA -0.824 57.425 58.000 0.415 0.000 1.046 51 F CB 1.340 40.488 39.000 0.246 0.000 1.296 51 F HN 0.317 nan 8.300 nan 0.000 0.497 52 F N 2.106 121.860 119.950 -0.327 0.000 2.711 52 F HA 0.713 5.239 4.527 -0.002 0.000 0.313 52 F C -1.417 174.249 175.800 -0.224 0.000 1.141 52 F CA -1.555 56.419 58.000 -0.043 0.000 0.941 52 F CB 1.264 40.305 39.000 0.067 0.000 1.349 52 F HN 0.279 nan 8.300 nan 0.000 0.464 53 S N 2.151 117.900 115.700 0.082 0.000 2.528 53 S HA 0.503 4.972 4.470 -0.001 0.000 0.303 53 S C -2.158 172.410 174.600 -0.052 0.000 1.123 53 S CA -1.491 56.634 58.200 -0.124 0.000 1.138 53 S CB 0.686 63.950 63.200 0.106 0.000 0.984 53 S HN 0.499 nan 8.310 nan 0.000 0.474 54 P HA -0.151 nan 4.420 nan 0.000 0.214 54 P C 1.622 179.038 177.300 0.192 0.000 1.163 54 P CA 0.956 64.121 63.100 0.108 0.000 0.889 54 P CB 0.057 31.724 31.700 -0.054 0.000 0.790 55 V N -0.207 119.765 119.914 0.097 0.000 2.278 55 V HA -0.315 3.805 4.120 -0.001 0.000 0.251 55 V C 2.614 178.819 176.094 0.184 0.000 1.062 55 V CA 2.559 64.952 62.300 0.155 0.000 1.038 55 V CB -1.595 30.294 31.823 0.110 0.000 0.646 55 V HN 0.255 nan 8.190 nan 0.000 0.447 56 S N -0.337 115.455 115.700 0.153 0.000 2.351 56 S HA -0.202 4.267 4.470 -0.001 0.000 0.220 56 S C 1.899 176.586 174.600 0.144 0.000 1.035 56 S CA 2.203 60.505 58.200 0.169 0.000 1.031 56 S CB -0.420 62.931 63.200 0.252 0.000 0.928 56 S HN 0.510 nan 8.310 nan 0.000 0.433 57 I N 1.625 122.265 120.570 0.116 0.000 2.208 57 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 57 I C 2.783 179.041 176.117 0.235 0.000 1.097 57 I CA 1.147 62.560 61.300 0.188 0.000 1.363 57 I CB -0.643 37.497 38.000 0.233 0.000 1.051 57 I HN 0.402 nan 8.210 nan 0.000 0.413 58 A N 1.062 123.964 122.820 0.136 0.000 1.845 58 A HA -0.245 4.074 4.320 -0.001 0.000 0.215 58 A C 2.497 180.027 177.584 -0.090 0.000 1.195 58 A CA 2.600 54.625 52.037 -0.021 0.000 0.616 58 A CB -1.304 17.755 19.000 0.098 0.000 0.832 58 A HN 0.505 nan 8.150 nan 0.000 0.443 59 T N -2.056 112.471 114.554 -0.044 0.000 2.833 59 T HA 0.060 4.410 4.350 -0.001 0.000 0.269 59 T C 1.847 176.333 174.700 -0.357 0.000 1.054 59 T CA 1.787 63.693 62.100 -0.325 0.000 1.135 59 T CB -0.502 68.402 68.868 0.060 0.000 0.869 59 T HN 0.578 nan 8.240 nan 0.000 0.466 60 A N 0.412 123.130 122.820 -0.170 0.000 1.898 60 A HA 0.192 4.512 4.320 -0.001 0.000 0.216 60 A C 1.979 179.351 177.584 -0.353 0.000 1.181 60 A CA 1.111 53.011 52.037 -0.228 0.000 0.620 60 A CB -0.935 17.973 19.000 -0.153 0.000 0.819 60 A HN 0.532 nan 8.150 nan 0.000 0.442 61 F N -0.276 119.551 119.950 -0.205 0.000 2.270 61 F HA 0.134 4.660 4.527 -0.001 0.000 0.295 61 F C 2.736 178.380 175.800 -0.260 0.000 1.087 61 F CA 0.722 58.608 58.000 -0.191 0.000 1.365 61 F CB -0.382 38.532 39.000 -0.144 0.000 1.056 61 F HN 0.233 nan 8.300 nan 0.000 0.506 62 A N -0.259 122.432 122.820 -0.214 0.000 1.978 62 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 62 A C 2.247 179.615 177.584 -0.360 0.000 1.170 62 A CA 1.826 53.668 52.037 -0.326 0.000 0.636 62 A CB -0.768 17.708 19.000 -0.873 0.000 0.810 62 A HN 0.442 nan 8.150 nan 0.000 0.448 63 M N -1.255 117.895 119.600 -0.751 0.000 2.156 63 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 63 M C 2.033 178.163 176.300 -0.283 0.000 1.067 63 M CA 1.508 56.230 55.300 -0.963 0.000 1.131 63 M CB -0.134 31.847 32.600 -1.032 0.000 1.368 63 M HN 0.415 nan 8.290 nan 0.000 0.416 64 L N 0.488 121.607 121.223 -0.174 0.000 2.012 64 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 64 L C 2.563 179.439 176.870 0.010 0.000 1.073 64 L CA 2.513 57.342 54.840 -0.020 0.000 0.748 64 L CB -1.028 40.979 42.059 -0.087 0.000 0.891 64 L HN 0.541 nan 8.230 nan 0.000 0.431 65 S N -0.910 114.802 115.700 0.020 0.000 2.413 65 S HA -0.270 4.200 4.470 -0.001 0.000 0.237 65 S C 2.034 176.728 174.600 0.155 0.000 1.044 65 S CA 1.526 59.773 58.200 0.079 0.000 1.024 65 S CB -1.113 62.113 63.200 0.043 0.000 0.829 65 S HN 0.363 nan 8.310 nan 0.000 0.475 66 L N 2.109 123.401 121.223 0.115 0.000 2.081 66 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 66 L C 2.358 179.235 176.870 0.013 0.000 1.080 66 L CA 1.862 56.748 54.840 0.077 0.000 0.754 66 L CB -1.479 40.668 42.059 0.147 0.000 0.893 66 L HN 0.597 nan 8.230 nan 0.000 0.433 67 G N -2.402 106.266 108.800 -0.220 0.000 3.523 67 G HA2 0.189 4.148 3.960 -0.001 0.000 0.270 67 G HA3 0.189 4.148 3.960 -0.001 0.000 0.270 67 G C 0.199 174.902 174.900 -0.329 0.000 1.134 67 G CA 0.005 44.733 45.100 -0.620 0.000 0.825 67 G HN 0.289 nan 8.290 nan 0.000 0.534 68 T N 0.358 114.847 114.554 -0.108 0.000 2.940 68 T HA 0.621 4.970 4.350 -0.001 0.000 0.288 68 T C -0.235 174.486 174.700 0.034 0.000 1.033 68 T CA -0.457 61.630 62.100 -0.023 0.000 1.033 68 T CB 2.452 71.343 68.868 0.040 0.000 1.079 68 T HN 0.089 nan 8.240 nan 0.000 0.496 69 K N 0.165 120.577 120.400 0.020 0.000 2.399 69 K HA 0.779 5.098 4.320 -0.001 0.000 0.260 69 K C 0.236 176.854 176.600 0.030 0.000 1.049 69 K CA -0.775 55.502 56.287 -0.016 0.000 0.890 69 K CB 1.906 34.370 32.500 -0.060 0.000 1.430 69 K HN 0.783 nan 8.250 nan 0.000 0.459 70 A N 0.987 123.801 122.820 -0.008 0.000 5.584 70 A HA -0.344 3.976 4.320 -0.001 0.000 0.303 70 A C 0.913 178.543 177.584 0.076 0.000 1.923 70 A CA 1.916 53.964 52.037 0.019 0.000 0.717 70 A CB -1.920 17.085 19.000 0.009 0.000 1.281 70 A HN 0.960 nan 8.150 nan 0.000 0.379 71 D N -0.758 119.676 120.400 0.056 0.000 2.084 71 D HA -0.010 4.629 4.640 -0.001 0.000 0.194 71 D C 2.265 178.604 176.300 0.065 0.000 0.990 71 D CA 3.089 57.125 54.000 0.061 0.000 0.826 71 D CB -0.374 40.448 40.800 0.037 0.000 0.971 71 D HN 1.062 nan 8.370 nan 0.000 0.453 72 T N -1.139 113.444 114.554 0.049 0.000 2.714 72 T HA -0.350 3.999 4.350 -0.001 0.000 0.268 72 T C 1.834 176.562 174.700 0.047 0.000 1.036 72 T CA 1.750 63.869 62.100 0.032 0.000 1.148 72 T CB -0.642 68.233 68.868 0.012 0.000 0.856 72 T HN 0.328 nan 8.240 nan 0.000 0.462 73 H N 2.332 121.398 119.070 -0.006 0.000 2.265 73 H HA -0.073 4.482 4.556 -0.001 0.000 0.305 73 H C 1.851 177.190 175.328 0.017 0.000 1.054 73 H CA 2.010 58.062 56.048 0.005 0.000 1.296 73 H CB -0.566 29.199 29.762 0.005 0.000 1.395 73 H HN 0.337 nan 8.280 nan 0.000 0.502 74 D N 0.782 121.242 120.400 0.100 0.000 2.149 74 D HA -0.196 4.443 4.640 -0.001 0.000 0.194 74 D C 2.083 178.360 176.300 -0.038 0.000 1.001 74 D CA 1.126 55.144 54.000 0.029 0.000 0.849 74 D CB -0.417 40.471 40.800 0.146 0.000 0.939 74 D HN 0.592 nan 8.370 nan 0.000 0.449 75 E N 0.280 120.475 120.200 -0.008 0.000 2.097 75 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 75 E C 2.329 178.906 176.600 -0.038 0.000 1.000 75 E CA 0.685 57.080 56.400 -0.008 0.000 0.804 75 E CB 0.008 29.711 29.700 0.006 0.000 0.740 75 E HN 0.289 nan 8.360 nan 0.000 0.454 76 I N 0.131 120.655 120.570 -0.076 0.000 2.094 76 I HA -0.280 3.889 4.170 -0.001 0.000 0.234 76 I C 2.332 178.403 176.117 -0.076 0.000 1.063 76 I CA 0.515 61.761 61.300 -0.089 0.000 1.328 76 I CB -0.366 37.593 38.000 -0.069 0.000 1.058 76 I HN 0.173 nan 8.210 nan 0.000 0.400 77 L N 0.841 121.984 121.223 -0.132 0.000 2.064 77 L HA -0.291 4.048 4.340 -0.001 0.000 0.216 77 L C 2.442 179.391 176.870 0.132 0.000 1.077 77 L CA 1.909 56.718 54.840 -0.050 0.000 0.766 77 L CB -0.861 41.062 42.059 -0.228 0.000 0.890 77 L HN 0.251 nan 8.230 nan 0.000 0.435 78 E N -1.450 118.785 120.200 0.058 0.000 2.106 78 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 78 E C 2.146 178.790 176.600 0.073 0.000 0.984 78 E CA 0.906 57.360 56.400 0.089 0.000 0.806 78 E CB -0.409 29.322 29.700 0.051 0.000 0.750 78 E HN 0.563 nan 8.360 nan 0.000 0.458 79 G N 0.443 109.267 108.800 0.039 0.000 2.470 79 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 79 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 79 G C 1.216 176.178 174.900 0.104 0.000 1.121 79 G CA 0.257 45.384 45.100 0.045 0.000 0.766 79 G HN 0.161 nan 8.290 nan 0.000 0.553 80 L N 0.404 121.650 121.223 0.038 0.000 2.645 80 L HA 0.168 4.507 4.340 -0.001 0.000 0.234 80 L C 0.353 177.125 176.870 -0.162 0.000 1.165 80 L CA -0.265 54.497 54.840 -0.131 0.000 0.944 80 L CB -0.474 41.549 42.059 -0.060 0.000 1.149 80 L HN 0.187 nan 8.230 nan 0.000 0.446 81 N N 0.237 118.912 118.700 -0.042 0.000 2.771 81 N HA -0.184 4.556 4.740 -0.001 0.000 0.249 81 N C -0.951 174.338 175.510 -0.369 0.000 1.069 81 N CA 0.834 53.798 53.050 -0.144 0.000 0.688 81 N CB -1.134 37.288 38.487 -0.107 0.000 0.928 81 N HN 0.131 nan 8.380 nan 0.000 0.551 82 F N 0.548 120.507 119.950 0.015 0.000 2.520 82 F HA 0.337 4.864 4.527 -0.001 0.000 0.322 82 F C 0.739 176.543 175.800 0.006 0.000 1.103 82 F CA -0.926 57.075 58.000 0.002 0.000 0.926 82 F CB 1.455 40.445 39.000 -0.016 0.000 1.154 82 F HN -0.120 nan 8.300 nan 0.000 0.453 83 N N 3.265 122.091 118.700 0.209 0.000 2.589 83 N HA 0.335 5.075 4.740 -0.001 0.000 0.232 83 N C 0.980 176.561 175.510 0.117 0.000 1.015 83 N CA -0.130 52.995 53.050 0.124 0.000 0.931 83 N CB 0.566 39.104 38.487 0.085 0.000 1.150 83 N HN 0.638 nan 8.380 nan 0.000 0.512 84 L N 0.367 121.651 121.223 0.102 0.000 2.064 84 L HA -0.183 4.156 4.340 -0.001 0.000 0.216 84 L C 1.231 178.137 176.870 0.061 0.000 1.077 84 L CA 1.116 56.002 54.840 0.076 0.000 0.766 84 L CB -0.534 41.573 42.059 0.079 0.000 0.890 84 L HN 0.477 nan 8.230 nan 0.000 0.435 85 T N -0.534 114.054 114.554 0.057 0.000 2.729 85 T HA 0.262 4.612 4.350 -0.001 0.000 0.296 85 T C 0.389 175.118 174.700 0.048 0.000 0.928 85 T CA 0.174 62.301 62.100 0.045 0.000 1.045 85 T CB 0.639 69.529 68.868 0.038 0.000 0.902 85 T HN 0.417 nan 8.240 nan 0.000 0.500 86 E N 2.758 122.984 120.200 0.043 0.000 3.387 86 E HA -0.113 4.237 4.350 -0.001 0.000 0.137 86 E C -0.375 176.252 176.600 0.045 0.000 0.749 86 E CA -0.022 56.404 56.400 0.044 0.000 2.977 86 E CB -0.764 28.969 29.700 0.055 0.000 1.276 86 E HN 0.592 nan 8.360 nan 0.000 0.730 87 I N 4.613 125.218 120.570 0.059 0.000 2.330 87 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 87 I C -2.556 173.573 176.117 0.020 0.000 1.025 87 I CA -2.360 58.969 61.300 0.049 0.000 1.197 87 I CB 1.106 39.161 38.000 0.092 0.000 1.358 87 I HN -0.041 nan 8.210 nan 0.000 0.467 88 P HA 0.042 nan 4.420 nan 0.000 0.271 88 P C 0.259 177.536 177.300 -0.038 0.000 1.216 88 P CA -0.041 63.059 63.100 0.000 0.000 0.776 88 P CB 0.690 32.396 31.700 0.010 0.000 0.881 89 E N 2.694 122.876 120.200 -0.029 0.000 2.130 89 E HA -0.253 4.096 4.350 -0.001 0.000 0.196 89 E C 1.721 178.309 176.600 -0.020 0.000 0.998 89 E CA 1.517 57.863 56.400 -0.090 0.000 0.806 89 E CB -0.930 28.816 29.700 0.076 0.000 0.738 89 E HN 0.444 nan 8.360 nan 0.000 0.459 90 A N 1.707 124.564 122.820 0.061 0.000 1.948 90 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 90 A C 2.443 180.053 177.584 0.043 0.000 1.177 90 A CA 2.209 54.298 52.037 0.086 0.000 0.636 90 A CB -0.642 18.387 19.000 0.048 0.000 0.815 90 A HN 0.472 nan 8.150 nan 0.000 0.449 91 A N -0.984 121.832 122.820 -0.007 0.000 2.147 91 A HA 0.292 4.611 4.320 -0.001 0.000 0.211 91 A C 1.963 179.505 177.584 -0.070 0.000 1.160 91 A CA 0.650 52.673 52.037 -0.023 0.000 0.781 91 A CB -0.335 18.655 19.000 -0.016 0.000 0.842 91 A HN 0.463 nan 8.150 nan 0.000 0.475 92 I N -0.785 119.683 120.570 -0.168 0.000 2.163 92 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 92 I C 2.371 178.399 176.117 -0.149 0.000 1.081 92 I CA 1.143 62.247 61.300 -0.327 0.000 1.353 92 I CB -0.582 37.002 38.000 -0.693 0.000 1.054 92 I HN 0.370 nan 8.210 nan 0.000 0.407 93 H N 0.414 119.495 119.070 0.018 0.000 2.387 93 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 93 H C 2.037 177.315 175.328 -0.084 0.000 1.090 93 H CA 1.470 57.536 56.048 0.029 0.000 1.332 93 H CB -0.320 29.450 29.762 0.013 0.000 1.386 93 H HN 0.446 nan 8.280 nan 0.000 0.516 94 E N 0.478 120.708 120.200 0.050 0.000 2.160 94 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 94 E C 2.381 178.967 176.600 -0.024 0.000 0.991 94 E CA 0.865 57.259 56.400 -0.011 0.000 0.810 94 E CB -0.073 29.625 29.700 -0.003 0.000 0.742 94 E HN 0.487 nan 8.360 nan 0.000 0.466 95 G N -0.123 108.661 108.800 -0.028 0.000 2.395 95 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.214 95 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.214 95 G C 1.188 176.047 174.900 -0.068 0.000 1.177 95 G CA 0.183 45.246 45.100 -0.061 0.000 0.794 95 G HN 0.225 nan 8.290 nan 0.000 0.532 96 F N 1.048 120.966 119.950 -0.052 0.000 2.250 96 F HA -0.064 4.462 4.527 -0.001 0.000 0.301 96 F C 2.838 178.580 175.800 -0.097 0.000 1.077 96 F CA 1.571 59.556 58.000 -0.025 0.000 1.348 96 F CB -0.100 38.920 39.000 0.033 0.000 1.040 96 F HN 0.204 nan 8.300 nan 0.000 0.509 97 Q N 0.014 119.799 119.800 -0.024 0.000 2.079 97 Q HA -0.191 4.149 4.340 -0.001 0.000 0.200 97 Q C 1.986 178.061 176.000 0.124 0.000 0.974 97 Q CA 1.500 57.264 55.803 -0.065 0.000 0.840 97 Q CB 0.052 28.695 28.738 -0.158 0.000 0.898 97 Q HN 0.237 nan 8.270 nan 0.000 0.430 98 E N 0.388 120.625 120.200 0.062 0.000 2.158 98 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 98 E C 1.971 178.608 176.600 0.061 0.000 0.982 98 E CA 0.356 56.793 56.400 0.062 0.000 0.823 98 E CB -0.201 29.514 29.700 0.025 0.000 0.766 98 E HN 0.292 nan 8.360 nan 0.000 0.468 99 L N 0.665 121.917 121.223 0.048 0.000 2.046 99 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 99 L C 2.096 179.024 176.870 0.096 0.000 1.077 99 L CA 1.390 56.256 54.840 0.044 0.000 0.747 99 L CB -0.382 41.670 42.059 -0.011 0.000 0.896 99 L HN 0.044 nan 8.230 nan 0.000 0.432 100 L N -0.725 120.596 121.223 0.163 0.000 2.044 100 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 100 L C 2.793 179.701 176.870 0.063 0.000 1.075 100 L CA 1.515 56.462 54.840 0.178 0.000 0.747 100 L CB -0.624 41.632 42.059 0.328 0.000 0.903 100 L HN 0.310 nan 8.230 nan 0.000 0.435 101 R N -0.109 120.422 120.500 0.051 0.000 2.105 101 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 101 R C 2.094 178.376 176.300 -0.029 0.000 1.135 101 R CA 2.095 58.146 56.100 -0.081 0.000 0.967 101 R CB -0.231 30.066 30.300 -0.004 0.000 0.861 101 R HN 0.264 nan 8.270 nan 0.000 0.442 102 T N 1.215 115.780 114.554 0.017 0.000 2.770 102 T HA -0.009 4.341 4.350 -0.001 0.000 0.263 102 T C 1.712 176.430 174.700 0.030 0.000 1.039 102 T CA 1.067 63.181 62.100 0.023 0.000 1.142 102 T CB -0.073 68.814 68.868 0.031 0.000 0.868 102 T HN 0.181 nan 8.240 nan 0.000 0.435 103 L N 1.426 122.676 121.223 0.044 0.000 2.353 103 L HA -0.027 4.312 4.340 -0.001 0.000 0.220 103 L C 1.700 178.599 176.870 0.048 0.000 1.133 103 L CA 0.735 55.609 54.840 0.058 0.000 0.798 103 L CB -0.430 41.676 42.059 0.079 0.000 0.922 103 L HN 0.248 nan 8.230 nan 0.000 0.445 104 N N 0.204 118.917 118.700 0.022 0.000 2.276 104 N HA 0.050 4.789 4.740 -0.001 0.000 0.212 104 N C -0.101 175.412 175.510 0.005 0.000 1.127 104 N CA 0.272 53.328 53.050 0.011 0.000 0.834 104 N CB 0.595 39.066 38.487 -0.026 0.000 1.014 104 N HN 0.489 nan 8.380 nan 0.000 0.491 105 Q N 0.745 120.551 119.800 0.010 0.000 2.928 105 Q HA 0.314 4.654 4.340 -0.001 0.000 0.353 105 Q C -2.502 173.506 176.000 0.013 0.000 0.870 105 Q CA -1.387 54.421 55.803 0.008 0.000 0.963 105 Q CB 1.115 29.856 28.738 0.005 0.000 1.419 105 Q HN 0.049 nan 8.270 nan 0.000 0.396 106 P HA -0.075 nan 4.420 nan 0.000 0.269 106 P C -0.192 177.109 177.300 0.002 0.000 1.211 106 P CA 0.058 63.157 63.100 -0.001 0.000 0.781 106 P CB 0.627 32.312 31.700 -0.024 0.000 0.877 107 D N 0.012 120.413 120.400 0.002 0.000 2.856 107 D HA 0.041 4.680 4.640 -0.001 0.000 0.242 107 D C 0.939 177.241 176.300 0.003 0.000 1.226 107 D CA 1.101 55.109 54.000 0.012 0.000 0.855 107 D CB -0.767 40.050 40.800 0.027 0.000 1.065 107 D HN 0.403 nan 8.370 nan 0.000 0.462 108 S N -0.732 114.966 115.700 -0.004 0.000 1.971 108 S HA -0.511 3.958 4.470 -0.001 0.000 0.213 108 S C 1.533 176.124 174.600 -0.016 0.000 1.054 108 S CA 1.850 60.046 58.200 -0.006 0.000 1.702 108 S CB -1.225 61.978 63.200 0.004 0.000 2.322 108 S HN 0.550 nan 8.310 nan 0.000 0.569 109 Q N 1.001 120.793 119.800 -0.013 0.000 2.472 109 Q HA 0.468 4.807 4.340 -0.001 0.000 0.208 109 Q C 0.339 176.301 176.000 -0.063 0.000 0.958 109 Q CA 0.832 56.624 55.803 -0.018 0.000 0.932 109 Q CB 0.008 28.753 28.738 0.011 0.000 1.007 109 Q HN 0.689 nan 8.270 nan 0.000 0.508 110 L N 0.699 121.867 121.223 -0.091 0.000 2.346 110 L HA 0.271 4.610 4.340 -0.001 0.000 0.276 110 L C -1.237 175.507 176.870 -0.210 0.000 1.006 110 L CA -0.439 54.277 54.840 -0.206 0.000 0.817 110 L CB 1.900 43.848 42.059 -0.186 0.000 1.272 110 L HN -0.119 nan 8.230 nan 0.000 0.421 111 Q N 5.032 124.635 119.800 -0.328 0.000 2.347 111 Q HA 0.600 4.939 4.340 -0.001 0.000 0.262 111 Q C -1.557 174.277 176.000 -0.277 0.000 0.980 111 Q CA -0.623 55.065 55.803 -0.193 0.000 0.867 111 Q CB 2.284 30.978 28.738 -0.074 0.000 1.242 111 Q HN 0.543 nan 8.270 nan 0.000 0.453 112 L N 2.083 123.261 121.223 -0.074 0.000 2.516 112 L HA 0.544 4.883 4.340 -0.001 0.000 0.267 112 L C -1.413 175.530 176.870 0.122 0.000 0.957 112 L CA 0.179 55.028 54.840 0.014 0.000 0.860 112 L CB 2.526 44.600 42.059 0.025 0.000 1.265 112 L HN 0.499 nan 8.230 nan 0.000 0.403 113 T N 1.896 116.582 114.554 0.220 0.000 2.903 113 T HA 0.854 5.203 4.350 -0.001 0.000 0.299 113 T C -1.029 173.795 174.700 0.207 0.000 1.093 113 T CA -0.511 61.724 62.100 0.225 0.000 1.002 113 T CB 1.983 71.036 68.868 0.308 0.000 1.127 113 T HN 0.684 nan 8.240 nan 0.000 0.488 114 T N -1.024 113.567 114.554 0.062 0.000 3.071 114 T HA 0.738 5.087 4.350 -0.001 0.000 0.311 114 T C -0.395 174.096 174.700 -0.348 0.000 1.042 114 T CA -0.905 61.115 62.100 -0.133 0.000 1.028 114 T CB 1.535 70.403 68.868 -0.000 0.000 1.068 114 T HN 0.905 nan 8.240 nan 0.000 0.451 115 G N 1.990 110.185 108.800 -1.008 0.000 2.542 115 G HA2 0.637 4.596 3.960 -0.001 0.000 0.311 115 G HA3 0.637 4.596 3.960 -0.001 0.000 0.311 115 G C -1.236 173.527 174.900 -0.229 0.000 1.298 115 G CA -0.867 43.860 45.100 -0.621 0.000 0.973 115 G HN 0.701 nan 8.290 nan 0.000 0.487 116 N N 0.213 118.972 118.700 0.098 0.000 2.407 116 N HA 0.576 5.316 4.740 -0.001 0.000 0.277 116 N C -0.150 175.492 175.510 0.220 0.000 0.995 116 N CA -0.289 52.861 53.050 0.168 0.000 0.903 116 N CB 2.290 40.833 38.487 0.093 0.000 1.218 116 N HN 0.707 nan 8.380 nan 0.000 0.487 117 G N 0.608 109.586 108.800 0.296 0.000 2.452 117 G HA2 0.583 4.542 3.960 -0.001 0.000 0.324 117 G HA3 0.583 4.542 3.960 -0.001 0.000 0.324 117 G C -1.271 173.667 174.900 0.064 0.000 1.214 117 G CA -0.386 44.744 45.100 0.051 0.000 0.947 117 G HN 0.387 nan 8.290 nan 0.000 0.478 118 L N 1.767 122.879 121.223 -0.185 0.000 2.345 118 L HA 0.678 5.017 4.340 -0.001 0.000 0.274 118 L C -1.525 175.268 176.870 -0.128 0.000 0.999 118 L CA -0.942 53.880 54.840 -0.031 0.000 0.849 118 L CB 0.639 42.617 42.059 -0.136 0.000 1.220 118 L HN 0.324 nan 8.230 nan 0.000 0.422 119 F N 5.781 125.886 119.950 0.259 0.000 2.391 119 F HA 0.529 5.055 4.527 -0.001 0.000 0.359 119 F C -0.107 175.938 175.800 0.408 0.000 1.122 119 F CA -0.419 57.759 58.000 0.297 0.000 1.120 119 F CB 0.904 40.094 39.000 0.316 0.000 1.142 119 F HN 0.245 nan 8.300 nan 0.000 0.483 120 L N 2.764 124.210 121.223 0.371 0.000 2.325 120 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 120 L C 0.256 177.337 176.870 0.351 0.000 1.023 120 L CA -1.051 54.015 54.840 0.377 0.000 0.811 120 L CB 1.731 43.892 42.059 0.170 0.000 1.249 120 L HN 0.602 nan 8.230 nan 0.000 0.431 121 S N 0.095 116.086 115.700 0.485 0.000 2.564 121 S HA 0.135 4.604 4.470 -0.001 0.000 0.278 121 S C 0.772 175.476 174.600 0.174 0.000 1.333 121 S CA -0.642 57.776 58.200 0.365 0.000 1.048 121 S CB 1.071 64.574 63.200 0.506 0.000 0.900 121 S HN 0.737 nan 8.310 nan 0.000 0.505 122 E N 3.128 123.383 120.200 0.090 0.000 2.068 122 E HA -0.166 4.184 4.350 -0.001 0.000 0.207 122 E C 1.242 177.884 176.600 0.070 0.000 1.032 122 E CA 1.382 57.818 56.400 0.059 0.000 0.839 122 E CB -0.634 29.087 29.700 0.035 0.000 0.758 122 E HN 0.880 nan 8.360 nan 0.000 0.457 123 G N 1.470 110.320 108.800 0.083 0.000 3.101 123 G HA2 0.347 4.306 3.960 -0.001 0.000 0.272 123 G HA3 0.347 4.306 3.960 -0.001 0.000 0.272 123 G C -0.793 174.158 174.900 0.084 0.000 0.801 123 G CA -0.226 44.917 45.100 0.072 0.000 1.978 123 G HN -0.054 nan 8.290 nan 0.000 0.591 124 L N 0.282 121.553 121.223 0.079 0.000 2.455 124 L HA 0.767 5.106 4.340 -0.001 0.000 0.264 124 L C -0.162 176.737 176.870 0.048 0.000 0.968 124 L CA -0.925 53.963 54.840 0.080 0.000 0.827 124 L CB 1.793 43.925 42.059 0.122 0.000 1.317 124 L HN 0.146 nan 8.230 nan 0.000 0.407 125 K N 5.600 126.020 120.400 0.034 0.000 2.296 125 K HA 0.570 4.889 4.320 -0.001 0.000 0.257 125 K C -0.195 176.409 176.600 0.008 0.000 1.088 125 K CA -0.302 55.995 56.287 0.016 0.000 0.980 125 K CB -0.358 32.148 32.500 0.011 0.000 1.430 125 K HN 0.728 nan 8.250 nan 0.000 0.441 126 L N 0.260 121.487 121.223 0.007 0.000 2.367 126 L HA 0.258 4.597 4.340 -0.001 0.000 0.215 126 L C 0.306 177.177 176.870 0.002 0.000 1.197 126 L CA -0.584 54.259 54.840 0.005 0.000 0.836 126 L CB 0.861 42.927 42.059 0.011 0.000 1.242 126 L HN 0.366 nan 8.230 nan 0.000 0.553 127 V N 0.981 120.908 119.914 0.022 0.000 2.289 127 V HA 0.067 4.186 4.120 -0.001 0.000 0.272 127 V C 0.424 176.539 176.094 0.035 0.000 1.026 127 V CA -0.471 61.837 62.300 0.013 0.000 0.807 127 V CB 0.755 32.570 31.823 -0.012 0.000 1.044 127 V HN 0.674 nan 8.190 nan 0.000 0.443 128 D N 2.572 122.974 120.400 0.003 0.000 2.973 128 D HA -0.351 4.288 4.640 -0.001 0.000 0.203 128 D C 1.964 178.258 176.300 -0.011 0.000 1.096 128 D CA 2.486 56.477 54.000 -0.015 0.000 0.876 128 D CB 0.224 41.011 40.800 -0.022 0.000 0.979 128 D HN 0.658 nan 8.370 nan 0.000 0.495 129 K N -0.389 120.014 120.400 0.003 0.000 2.059 129 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 129 K C 2.286 178.908 176.600 0.037 0.000 1.050 129 K CA 1.479 57.770 56.287 0.006 0.000 0.927 129 K CB -0.450 32.054 32.500 0.008 0.000 0.714 129 K HN 0.085 nan 8.250 nan 0.000 0.447 130 F N 1.611 121.497 119.950 -0.107 0.000 2.091 130 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 130 F C 1.898 177.620 175.800 -0.130 0.000 1.103 130 F CA 1.416 59.338 58.000 -0.130 0.000 1.228 130 F CB -0.708 38.196 39.000 -0.160 0.000 0.984 130 F HN 0.122 nan 8.300 nan 0.000 0.477 131 L N 0.727 121.806 121.223 -0.240 0.000 2.093 131 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 131 L C 2.122 178.833 176.870 -0.265 0.000 1.085 131 L CA 1.874 56.507 54.840 -0.344 0.000 0.755 131 L CB -0.960 40.974 42.059 -0.208 0.000 0.904 131 L HN 0.253 nan 8.230 nan 0.000 0.435 132 E N -0.816 119.283 120.200 -0.168 0.000 2.152 132 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 132 E C 1.578 178.092 176.600 -0.142 0.000 0.983 132 E CA 1.064 57.384 56.400 -0.132 0.000 0.818 132 E CB -0.074 29.573 29.700 -0.087 0.000 0.758 132 E HN 0.573 nan 8.360 nan 0.000 0.467 133 D N 0.540 120.850 120.400 -0.150 0.000 2.084 133 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 133 D C 2.352 178.566 176.300 -0.144 0.000 0.981 133 D CA 1.699 55.620 54.000 -0.132 0.000 0.841 133 D CB -0.477 40.273 40.800 -0.083 0.000 0.997 133 D HN 0.161 nan 8.370 nan 0.000 0.454 134 V N 0.341 120.113 119.914 -0.237 0.000 2.324 134 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 134 V C 2.288 178.301 176.094 -0.135 0.000 1.060 134 V CA 2.140 64.333 62.300 -0.179 0.000 1.042 134 V CB -0.740 30.798 31.823 -0.475 0.000 0.650 134 V HN -0.003 nan 8.190 nan 0.000 0.450 135 K N 0.668 120.948 120.400 -0.201 0.000 2.148 135 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 135 K C 2.297 178.813 176.600 -0.140 0.000 1.050 135 K CA 1.857 58.049 56.287 -0.158 0.000 0.942 135 K CB -0.189 32.208 32.500 -0.173 0.000 0.724 135 K HN 0.670 nan 8.250 nan 0.000 0.446 136 K N -0.432 119.872 120.400 -0.161 0.000 2.063 136 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 136 K C 1.671 178.083 176.600 -0.313 0.000 1.039 136 K CA 0.560 56.739 56.287 -0.180 0.000 0.957 136 K CB 0.106 32.526 32.500 -0.133 0.000 0.764 136 K HN -0.015 nan 8.250 nan 0.000 0.447 137 L N 0.377 121.415 121.223 -0.308 0.000 2.156 137 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 137 L C 1.344 177.744 176.870 -0.784 0.000 1.095 137 L CA 1.657 56.202 54.840 -0.491 0.000 0.770 137 L CB -0.932 40.853 42.059 -0.457 0.000 0.914 137 L HN 0.261 nan 8.230 nan 0.000 0.439 138 Y N -1.485 118.624 120.300 -0.318 0.000 2.584 138 Y HA 0.226 4.775 4.550 -0.001 0.000 0.254 138 Y C 0.461 176.265 175.900 -0.159 0.000 1.177 138 Y CA -0.862 57.102 58.100 -0.225 0.000 1.216 138 Y CB -0.301 38.079 38.460 -0.133 0.000 1.172 138 Y HN 0.242 nan 8.280 nan 0.000 0.529 139 H N -1.054 118.037 119.070 0.035 0.000 2.690 139 H HA -0.195 4.360 4.556 -0.001 0.000 0.309 139 H C 0.681 176.018 175.328 0.016 0.000 1.138 139 H CA 0.861 56.917 56.048 0.014 0.000 1.142 139 H CB -1.433 28.345 29.762 0.027 0.000 1.410 139 H HN 0.305 nan 8.280 nan 0.000 0.409 140 S N -0.020 115.704 115.700 0.039 0.000 2.592 140 S HA 0.298 4.767 4.470 -0.001 0.000 0.271 140 S C 0.493 175.030 174.600 -0.104 0.000 1.326 140 S CA -0.496 57.693 58.200 -0.018 0.000 1.024 140 S CB 1.427 64.573 63.200 -0.090 0.000 0.921 140 S HN 0.411 nan 8.310 nan 0.000 0.527 141 E N 0.721 120.829 120.200 -0.153 0.000 2.212 141 E HA 0.687 5.036 4.350 -0.001 0.000 0.270 141 E C -0.913 175.335 176.600 -0.586 0.000 0.956 141 E CA -0.919 55.265 56.400 -0.361 0.000 0.825 141 E CB 1.845 31.373 29.700 -0.286 0.000 1.167 141 E HN 0.669 nan 8.360 nan 0.000 0.400 142 A N 2.072 124.371 122.820 -0.869 0.000 2.414 142 A HA 0.766 5.085 4.320 -0.001 0.000 0.306 142 A C -1.544 175.352 177.584 -1.147 0.000 1.054 142 A CA -0.498 51.071 52.037 -0.781 0.000 0.724 142 A CB 0.655 19.381 19.000 -0.457 0.000 1.267 142 A HN 0.461 nan 8.150 nan 0.000 0.418 143 F N -0.450 119.239 119.950 -0.435 0.000 2.626 143 F HA 0.596 5.123 4.527 -0.001 0.000 0.311 143 F C 0.304 176.001 175.800 -0.170 0.000 1.088 143 F CA -0.419 57.381 58.000 -0.335 0.000 0.949 143 F CB 2.702 41.406 39.000 -0.494 0.000 1.322 143 F HN 0.359 nan 8.300 nan 0.000 0.461 144 T N 2.736 117.358 114.554 0.114 0.000 2.963 144 T HA 0.542 4.891 4.350 -0.001 0.000 0.343 144 T C -0.464 174.254 174.700 0.030 0.000 1.146 144 T CA -0.538 61.599 62.100 0.063 0.000 1.016 144 T CB 0.288 69.176 68.868 0.033 0.000 1.046 144 T HN 0.510 nan 8.240 nan 0.000 0.496 145 V N 1.197 121.088 119.914 -0.038 0.000 3.096 145 V HA 0.673 4.792 4.120 -0.001 0.000 0.319 145 V C 0.119 176.023 176.094 -0.316 0.000 1.082 145 V CA -1.132 61.053 62.300 -0.192 0.000 1.022 145 V CB 1.803 33.435 31.823 -0.318 0.000 1.103 145 V HN 0.670 nan 8.190 nan 0.000 0.455 146 N N 0.793 119.329 118.700 -0.272 0.000 2.621 146 N HA 0.311 5.051 4.740 -0.001 0.000 0.237 146 N C -0.042 175.370 175.510 -0.164 0.000 0.997 146 N CA -0.420 52.533 53.050 -0.162 0.000 0.918 146 N CB 0.868 39.322 38.487 -0.054 0.000 1.122 146 N HN 0.708 nan 8.380 nan 0.000 0.510 147 F N 1.611 121.599 119.950 0.064 0.000 2.583 147 F HA 0.073 4.599 4.527 -0.001 0.000 0.297 147 F C 2.304 178.125 175.800 0.036 0.000 1.131 147 F CA 0.650 58.681 58.000 0.051 0.000 1.467 147 F CB -0.208 38.830 39.000 0.063 0.000 1.097 147 F HN 0.566 nan 8.300 nan 0.000 0.586 148 G N -1.204 107.688 108.800 0.152 0.000 2.422 148 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 148 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 148 G C 0.700 175.641 174.900 0.068 0.000 1.140 148 G CA 0.504 45.665 45.100 0.101 0.000 0.775 148 G HN 0.220 nan 8.290 nan 0.000 0.545 149 D N 0.468 120.894 120.400 0.042 0.000 2.639 149 D HA 0.220 4.859 4.640 -0.001 0.000 0.233 149 D C 1.288 177.604 176.300 0.026 0.000 1.161 149 D CA -0.141 53.870 54.000 0.019 0.000 1.003 149 D CB 0.197 40.993 40.800 -0.007 0.000 1.034 149 D HN -0.062 nan 8.370 nan 0.000 0.514 150 T N 1.106 115.694 114.554 0.056 0.000 2.918 150 T HA -0.175 4.174 4.350 -0.001 0.000 0.271 150 T C 1.472 176.187 174.700 0.025 0.000 1.104 150 T CA 1.129 63.272 62.100 0.071 0.000 1.114 150 T CB 0.280 69.192 68.868 0.073 0.000 0.855 150 T HN 0.265 nan 8.240 nan 0.000 0.518 151 E N 0.778 120.980 120.200 0.004 0.000 2.086 151 E HA -0.017 4.332 4.350 -0.001 0.000 0.190 151 E C 2.097 178.678 176.600 -0.032 0.000 0.975 151 E CA 0.770 57.160 56.400 -0.016 0.000 0.813 151 E CB -0.080 29.611 29.700 -0.014 0.000 0.768 151 E HN 0.455 nan 8.360 nan 0.000 0.457 152 E N 0.005 120.185 120.200 -0.034 0.000 2.072 152 E HA -0.021 4.328 4.350 -0.001 0.000 0.190 152 E C 1.803 178.357 176.600 -0.076 0.000 0.982 152 E CA 1.327 57.696 56.400 -0.051 0.000 0.803 152 E CB -0.336 29.336 29.700 -0.046 0.000 0.755 152 E HN 0.196 nan 8.360 nan 0.000 0.453 153 A N 0.754 123.524 122.820 -0.083 0.000 1.902 153 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 153 A C 2.180 179.695 177.584 -0.114 0.000 1.181 153 A CA 1.823 53.778 52.037 -0.136 0.000 0.623 153 A CB -0.535 18.380 19.000 -0.141 0.000 0.818 153 A HN 0.231 nan 8.150 nan 0.000 0.443 154 K N -0.293 120.065 120.400 -0.071 0.000 2.057 154 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 154 K C 2.459 178.980 176.600 -0.132 0.000 1.049 154 K CA 1.888 58.111 56.287 -0.106 0.000 0.931 154 K CB -0.265 32.188 32.500 -0.079 0.000 0.714 154 K HN 0.408 nan 8.250 nan 0.000 0.440 155 K N 0.634 120.974 120.400 -0.101 0.000 2.057 155 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 155 K C 2.036 178.574 176.600 -0.102 0.000 1.049 155 K CA 1.616 57.849 56.287 -0.091 0.000 0.931 155 K CB -0.725 31.734 32.500 -0.068 0.000 0.714 155 K HN 0.154 nan 8.250 nan 0.000 0.440 156 Q N -0.014 119.716 119.800 -0.117 0.000 2.050 156 Q HA 0.002 4.341 4.340 -0.001 0.000 0.202 156 Q C 2.296 178.200 176.000 -0.160 0.000 0.980 156 Q CA 1.637 57.375 55.803 -0.108 0.000 0.840 156 Q CB -0.316 28.376 28.738 -0.077 0.000 0.898 156 Q HN 0.711 nan 8.270 nan 0.000 0.424 157 I N 1.238 121.592 120.570 -0.359 0.000 2.142 157 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 157 I C 1.819 177.842 176.117 -0.158 0.000 1.078 157 I CA 0.970 61.981 61.300 -0.481 0.000 1.343 157 I CB -0.454 37.206 38.000 -0.567 0.000 1.046 157 I HN 0.163 nan 8.210 nan 0.000 0.405 158 N N 1.008 119.611 118.700 -0.162 0.000 2.137 158 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 158 N C 1.412 176.878 175.510 -0.074 0.000 1.017 158 N CA 1.610 54.590 53.050 -0.116 0.000 0.859 158 N CB -0.539 37.873 38.487 -0.125 0.000 1.002 158 N HN 0.363 nan 8.380 nan 0.000 0.428 159 D N -0.621 119.745 120.400 -0.058 0.000 2.097 159 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 159 D C 1.795 178.091 176.300 -0.006 0.000 0.984 159 D CA 0.612 54.586 54.000 -0.043 0.000 0.826 159 D CB -0.305 40.473 40.800 -0.038 0.000 0.973 159 D HN 0.252 nan 8.370 nan 0.000 0.460 160 Y N 1.222 121.483 120.300 -0.064 0.000 2.114 160 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 160 Y C 2.084 177.942 175.900 -0.070 0.000 1.165 160 Y CA 1.180 59.285 58.100 0.007 0.000 1.148 160 Y CB -0.568 38.028 38.460 0.226 0.000 0.972 160 Y HN -0.146 nan 8.280 nan 0.000 0.504 161 V N 0.433 120.293 119.914 -0.090 0.000 2.358 161 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 161 V C 2.359 178.270 176.094 -0.305 0.000 1.047 161 V CA 2.175 64.344 62.300 -0.218 0.000 1.035 161 V CB -0.701 31.121 31.823 -0.003 0.000 0.658 161 V HN 0.448 nan 8.190 nan 0.000 0.452 162 E N 0.226 120.304 120.200 -0.202 0.000 2.077 162 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 162 E C 2.299 178.736 176.600 -0.271 0.000 0.989 162 E CA 1.247 57.533 56.400 -0.190 0.000 0.800 162 E CB 0.004 29.627 29.700 -0.128 0.000 0.746 162 E HN 0.555 nan 8.360 nan 0.000 0.452 163 K N -0.373 119.850 120.400 -0.295 0.000 2.002 163 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 163 K C 2.232 178.538 176.600 -0.489 0.000 1.048 163 K CA 1.197 57.294 56.287 -0.316 0.000 0.930 163 K CB -0.434 31.928 32.500 -0.229 0.000 0.714 163 K HN 0.208 nan 8.250 nan 0.000 0.438 164 G N 1.017 109.328 108.800 -0.816 0.000 2.440 164 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 164 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 164 G C 1.396 175.806 174.900 -0.817 0.000 1.154 164 G CA 1.608 45.946 45.100 -1.269 0.000 0.767 164 G HN 0.472 nan 8.290 nan 0.000 0.552 165 T N -2.039 112.158 114.554 -0.595 0.000 3.278 165 T HA 0.299 4.648 4.350 -0.001 0.000 0.251 165 T C 0.848 175.317 174.700 -0.385 0.000 1.039 165 T CA 0.261 62.218 62.100 -0.238 0.000 0.935 165 T CB -0.178 68.686 68.868 -0.006 0.000 1.034 165 T HN 0.442 nan 8.240 nan 0.000 0.575 166 Q N 0.366 119.807 119.800 -0.599 0.000 2.385 166 Q HA -0.273 4.067 4.340 -0.001 0.000 0.311 166 Q C 1.293 177.150 176.000 -0.239 0.000 1.259 166 Q CA 0.781 56.289 55.803 -0.492 0.000 0.921 166 Q CB -1.808 26.466 28.738 -0.773 0.000 1.209 166 Q HN 1.063 nan 8.270 nan 0.000 0.473 167 G N -1.212 107.484 108.800 -0.173 0.000 2.217 167 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.246 167 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.246 167 G C 0.844 175.723 174.900 -0.034 0.000 0.990 167 G CA 0.375 45.421 45.100 -0.091 0.000 0.627 167 G HN 0.245 nan 8.290 nan 0.000 0.522 168 K N 0.102 120.508 120.400 0.009 0.000 2.026 168 K HA 0.127 4.446 4.320 -0.001 0.000 0.208 168 K C 1.209 177.834 176.600 0.041 0.000 1.048 168 K CA 1.014 57.343 56.287 0.070 0.000 0.929 168 K CB -0.104 32.507 32.500 0.185 0.000 0.713 168 K HN 0.536 nan 8.250 nan 0.000 0.439 169 I N 2.232 122.816 120.570 0.023 0.000 2.388 169 I HA 0.012 4.181 4.170 -0.001 0.000 0.281 169 I C 1.079 177.178 176.117 -0.029 0.000 1.046 169 I CA -0.558 60.748 61.300 0.011 0.000 1.187 169 I CB 1.230 39.254 38.000 0.041 0.000 1.351 169 I HN -0.181 nan 8.210 nan 0.000 0.472 170 V N 2.410 122.303 119.914 -0.035 0.000 2.231 170 V HA -0.020 4.099 4.120 -0.001 0.000 0.170 170 V C 0.705 176.761 176.094 -0.063 0.000 0.905 170 V CA 0.715 62.983 62.300 -0.052 0.000 1.206 170 V CB -0.256 31.540 31.823 -0.046 0.000 0.736 170 V HN 0.519 nan 8.190 nan 0.000 0.453 171 D N 1.254 121.615 120.400 -0.065 0.000 2.541 171 D HA 0.161 4.800 4.640 -0.001 0.000 0.231 171 D C 0.929 177.170 176.300 -0.097 0.000 1.163 171 D CA 0.097 54.045 54.000 -0.085 0.000 1.077 171 D CB 0.971 41.724 40.800 -0.077 0.000 1.110 171 D HN 0.444 nan 8.370 nan 0.000 0.499 172 L N 2.546 123.704 121.223 -0.108 0.000 1.994 172 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 172 L C 0.571 177.301 176.870 -0.233 0.000 1.071 172 L CA 1.535 56.310 54.840 -0.109 0.000 0.745 172 L CB 0.137 42.158 42.059 -0.064 0.000 0.892 172 L HN -0.003 nan 8.230 nan 0.000 0.431 173 V N 0.865 120.542 119.914 -0.395 0.000 2.385 173 V HA 0.163 4.282 4.120 -0.001 0.000 0.269 173 V C 0.834 176.750 176.094 -0.296 0.000 1.043 173 V CA -0.180 61.759 62.300 -0.602 0.000 0.906 173 V CB 0.874 32.198 31.823 -0.831 0.000 0.995 173 V HN 0.331 nan 8.190 nan 0.000 0.467 174 K N 2.376 122.658 120.400 -0.197 0.000 2.435 174 K HA 0.226 4.545 4.320 -0.001 0.000 0.199 174 K C 0.225 176.788 176.600 -0.062 0.000 1.153 174 K CA 0.006 56.231 56.287 -0.102 0.000 0.974 174 K CB 0.845 33.307 32.500 -0.063 0.000 0.997 174 K HN 0.569 nan 8.250 nan 0.000 0.547 175 E N 1.640 121.816 120.200 -0.041 0.000 2.279 175 E HA 0.260 4.609 4.350 -0.001 0.000 0.252 175 E C -2.019 174.615 176.600 0.057 0.000 0.894 175 E CA -0.562 55.846 56.400 0.013 0.000 0.785 175 E CB 1.000 30.722 29.700 0.037 0.000 1.237 175 E HN -0.067 nan 8.360 nan 0.000 0.418 176 L N 3.835 125.087 121.223 0.048 0.000 2.322 176 L HA 0.483 4.822 4.340 -0.001 0.000 0.281 176 L C -0.400 176.515 176.870 0.076 0.000 1.014 176 L CA -0.529 54.370 54.840 0.099 0.000 0.815 176 L CB 1.515 43.633 42.059 0.097 0.000 1.247 176 L HN 0.523 nan 8.230 nan 0.000 0.421 177 D N 3.254 123.684 120.400 0.050 0.000 2.443 177 D HA 0.075 4.714 4.640 -0.001 0.000 0.239 177 D C 1.044 177.356 176.300 0.020 0.000 1.136 177 D CA 0.606 54.613 54.000 0.011 0.000 0.879 177 D CB 1.447 42.224 40.800 -0.038 0.000 1.195 177 D HN 0.721 nan 8.370 nan 0.000 0.443 178 R N 2.802 123.322 120.500 0.034 0.000 2.153 178 R HA -0.063 4.276 4.340 -0.001 0.000 0.218 178 R C 1.311 177.648 176.300 0.061 0.000 1.072 178 R CA 1.333 57.472 56.100 0.066 0.000 0.990 178 R CB -0.497 29.835 30.300 0.054 0.000 0.889 178 R HN 0.582 nan 8.270 nan 0.000 0.452 179 D N 0.379 120.786 120.400 0.011 0.000 2.328 179 D HA 0.030 4.669 4.640 -0.001 0.000 0.221 179 D C -0.304 175.955 176.300 -0.068 0.000 1.072 179 D CA 0.252 54.252 54.000 0.000 0.000 0.850 179 D CB 0.179 40.977 40.800 -0.005 0.000 0.922 179 D HN 0.264 nan 8.370 nan 0.000 0.516 180 T N 1.013 115.459 114.554 -0.180 0.000 2.822 180 T HA 0.014 4.363 4.350 -0.001 0.000 0.288 180 T C 1.855 176.260 174.700 -0.492 0.000 0.991 180 T CA -0.109 61.716 62.100 -0.458 0.000 1.176 180 T CB 1.691 70.076 68.868 -0.806 0.000 0.951 180 T HN -0.145 nan 8.240 nan 0.000 0.526 181 V N 3.901 123.649 119.914 -0.275 0.000 2.446 181 V HA 0.193 4.312 4.120 -0.001 0.000 0.244 181 V C 0.355 176.569 176.094 0.199 0.000 1.039 181 V CA 1.060 63.377 62.300 0.029 0.000 1.045 181 V CB -0.593 31.320 31.823 0.151 0.000 0.681 181 V HN 0.923 nan 8.190 nan 0.000 0.459 182 F N -1.602 118.270 119.950 -0.129 0.000 2.665 182 F HA 0.845 5.371 4.527 -0.001 0.000 0.308 182 F C -0.861 174.953 175.800 0.023 0.000 1.112 182 F CA -1.278 56.774 58.000 0.087 0.000 0.972 182 F CB 0.932 40.029 39.000 0.161 0.000 1.295 182 F HN -0.107 nan 8.300 nan 0.000 0.440 183 A N 3.603 126.620 122.820 0.329 0.000 2.355 183 A HA 0.750 5.069 4.320 -0.001 0.000 0.317 183 A C -1.828 176.022 177.584 0.443 0.000 1.094 183 A CA -0.789 51.377 52.037 0.215 0.000 0.764 183 A CB 1.575 20.794 19.000 0.366 0.000 1.230 183 A HN 1.130 nan 8.150 nan 0.000 0.448 184 L N 4.350 125.734 121.223 0.268 0.000 2.371 184 L HA 0.464 4.803 4.340 -0.001 0.000 0.262 184 L C -1.010 176.004 176.870 0.241 0.000 1.054 184 L CA -0.511 54.502 54.840 0.288 0.000 0.924 184 L CB 0.539 42.727 42.059 0.216 0.000 1.295 184 L HN 0.513 nan 8.230 nan 0.000 0.441 185 V N 3.766 123.921 119.914 0.402 0.000 2.904 185 V HA 0.442 4.561 4.120 -0.001 0.000 0.305 185 V C 0.105 176.430 176.094 0.385 0.000 1.067 185 V CA -0.610 61.950 62.300 0.434 0.000 1.044 185 V CB 1.582 33.764 31.823 0.598 0.000 1.050 185 V HN 0.813 nan 8.190 nan 0.000 0.475 186 N N 1.531 120.447 118.700 0.361 0.000 2.431 186 N HA 0.363 5.103 4.740 -0.001 0.000 0.275 186 N C -1.906 173.787 175.510 0.305 0.000 1.091 186 N CA -0.408 52.798 53.050 0.260 0.000 0.922 186 N CB 2.685 41.257 38.487 0.143 0.000 1.666 186 N HN 0.698 nan 8.380 nan 0.000 0.484 187 Y N 1.513 121.938 120.300 0.207 0.000 2.588 187 Y HA 0.789 5.338 4.550 -0.001 0.000 0.343 187 Y C -1.546 174.460 175.900 0.175 0.000 1.065 187 Y CA -1.149 57.052 58.100 0.169 0.000 1.038 187 Y CB 1.335 39.842 38.460 0.080 0.000 1.297 187 Y HN 0.434 nan 8.280 nan 0.000 0.467 188 I N 3.486 124.306 120.570 0.418 0.000 2.607 188 I HA 0.572 4.741 4.170 -0.001 0.000 0.290 188 I C -2.273 174.116 176.117 0.453 0.000 1.129 188 I CA -0.943 60.561 61.300 0.340 0.000 1.042 188 I CB 1.690 39.822 38.000 0.220 0.000 1.242 188 I HN 0.740 nan 8.210 nan 0.000 0.421 189 F N 8.597 128.709 119.950 0.271 0.000 2.520 189 F HA 0.678 5.205 4.527 -0.001 0.000 0.322 189 F C -1.934 173.998 175.800 0.220 0.000 1.103 189 F CA -0.858 57.271 58.000 0.216 0.000 0.926 189 F CB 1.710 40.806 39.000 0.159 0.000 1.154 189 F HN 0.344 nan 8.300 nan 0.000 0.453 190 F N 6.518 125.947 119.950 -0.868 0.000 2.573 190 F HA 0.539 5.065 4.527 -0.001 0.000 0.316 190 F C -1.712 173.561 175.800 -0.877 0.000 1.148 190 F CA -0.663 56.926 58.000 -0.684 0.000 0.940 190 F CB 1.424 40.216 39.000 -0.347 0.000 1.214 190 F HN 0.516 nan 8.300 nan 0.000 0.448 191 K N 4.704 124.417 120.400 -1.145 0.000 2.601 191 K HA 0.713 5.032 4.320 -0.001 0.000 0.249 191 K C -1.206 174.869 176.600 -0.875 0.000 0.966 191 K CA -0.587 55.245 56.287 -0.759 0.000 0.827 191 K CB 1.585 33.840 32.500 -0.408 0.000 1.178 191 K HN 0.933 nan 8.250 nan 0.000 0.437 192 G N 2.785 111.117 108.800 -0.780 0.000 2.642 192 G HA2 0.489 4.449 3.960 -0.001 0.000 0.293 192 G HA3 0.489 4.449 3.960 -0.001 0.000 0.293 192 G C -1.482 173.287 174.900 -0.219 0.000 1.341 192 G CA -0.769 43.978 45.100 -0.588 0.000 0.916 192 G HN 0.437 nan 8.290 nan 0.000 0.474 193 K N 0.076 120.460 120.400 -0.027 0.000 2.207 193 K HA 0.281 4.600 4.320 -0.001 0.000 0.255 193 K C -0.877 175.850 176.600 0.211 0.000 0.941 193 K CA -0.552 55.754 56.287 0.031 0.000 0.825 193 K CB 2.271 34.803 32.500 0.053 0.000 1.119 193 K HN 0.568 nan 8.250 nan 0.000 0.430 194 W N 1.735 123.199 121.300 0.272 0.000 2.231 194 W HA -0.053 4.606 4.660 -0.001 0.000 0.341 194 W C 1.444 178.033 176.519 0.116 0.000 1.298 194 W CA 0.071 57.516 57.345 0.167 0.000 1.266 194 W CB 0.361 29.932 29.460 0.185 0.000 1.172 194 W HN 0.749 nan 8.180 nan 0.000 0.568 195 E N 1.485 121.906 120.200 0.368 0.000 2.418 195 E HA -0.067 4.282 4.350 -0.001 0.000 0.197 195 E C 1.029 177.717 176.600 0.147 0.000 1.026 195 E CA 0.532 57.058 56.400 0.210 0.000 0.862 195 E CB 0.192 29.989 29.700 0.163 0.000 0.799 195 E HN 0.420 nan 8.360 nan 0.000 0.518 196 R N 1.091 121.684 120.500 0.156 0.000 2.928 196 R HA 0.289 4.628 4.340 -0.001 0.000 0.248 196 R C -2.989 173.305 176.300 -0.010 0.000 1.796 196 R CA -1.200 54.919 56.100 0.032 0.000 1.477 196 R CB -0.395 29.871 30.300 -0.057 0.000 1.484 196 R HN -0.001 nan 8.270 nan 0.000 0.623 197 P HA 0.345 nan 4.420 nan 0.000 0.272 197 P C -0.502 176.825 177.300 0.045 0.000 1.248 197 P CA -0.156 63.112 63.100 0.280 0.000 0.799 197 P CB 0.300 32.192 31.700 0.321 0.000 0.997 198 F N -0.936 119.087 119.950 0.122 0.000 2.458 198 F HA 0.315 4.841 4.527 -0.002 0.000 0.330 198 F C 1.028 176.864 175.800 0.060 0.000 1.082 198 F CA -0.555 57.476 58.000 0.052 0.000 0.995 198 F CB 0.774 39.785 39.000 0.017 0.000 1.170 198 F HN 0.159 nan 8.300 nan 0.000 0.478 199 E N 1.179 121.499 120.200 0.200 0.000 2.259 199 E HA 0.201 4.550 4.350 -0.001 0.000 0.281 199 E C 0.556 177.227 176.600 0.119 0.000 1.027 199 E CA -0.313 56.162 56.400 0.126 0.000 0.838 199 E CB 1.747 31.489 29.700 0.071 0.000 1.066 199 E HN 0.462 nan 8.360 nan 0.000 0.401 200 V N 4.422 124.393 119.914 0.095 0.000 2.568 200 V HA -0.310 3.809 4.120 -0.001 0.000 0.253 200 V C 2.133 178.251 176.094 0.040 0.000 1.072 200 V CA 2.143 64.482 62.300 0.065 0.000 1.084 200 V CB -0.856 31.000 31.823 0.054 0.000 0.676 200 V HN 0.689 nan 8.190 nan 0.000 0.469 201 K N -0.019 120.405 120.400 0.038 0.000 2.288 201 K HA -0.132 4.187 4.320 -0.001 0.000 0.201 201 K C 1.306 177.916 176.600 0.017 0.000 1.048 201 K CA 1.627 57.928 56.287 0.024 0.000 0.956 201 K CB -0.244 32.269 32.500 0.022 0.000 0.746 201 K HN 0.358 nan 8.250 nan 0.000 0.461 202 D N 1.316 121.732 120.400 0.026 0.000 2.289 202 D HA -0.027 4.612 4.640 -0.001 0.000 0.207 202 D C 0.012 176.305 176.300 -0.011 0.000 0.966 202 D CA 0.662 54.670 54.000 0.012 0.000 0.868 202 D CB 0.022 40.840 40.800 0.031 0.000 0.943 202 D HN 0.138 nan 8.370 nan 0.000 0.514 203 T N 2.309 116.861 114.554 -0.004 0.000 2.784 203 T HA 0.144 4.493 4.350 -0.001 0.000 0.291 203 T C 0.387 175.065 174.700 -0.037 0.000 0.942 203 T CA 0.393 62.471 62.100 -0.036 0.000 1.161 203 T CB 0.929 69.777 68.868 -0.033 0.000 0.885 203 T HN 0.027 nan 8.240 nan 0.000 0.534 204 E N 1.654 121.823 120.200 -0.053 0.000 2.378 204 E HA 0.328 4.677 4.350 -0.001 0.000 0.265 204 E C -0.554 176.026 176.600 -0.033 0.000 0.932 204 E CA -0.925 55.454 56.400 -0.036 0.000 0.795 204 E CB 1.862 31.543 29.700 -0.032 0.000 1.296 204 E HN 0.586 nan 8.360 nan 0.000 0.438 205 E N 1.638 121.827 120.200 -0.018 0.000 2.194 205 E HA 0.071 4.420 4.350 -0.001 0.000 0.284 205 E C -0.715 175.884 176.600 -0.003 0.000 1.035 205 E CA -0.106 56.287 56.400 -0.012 0.000 0.836 205 E CB 0.576 30.271 29.700 -0.008 0.000 1.070 205 E HN 0.244 nan 8.360 nan 0.000 0.401 206 E N 3.013 123.215 120.200 0.003 0.000 2.404 206 E HA 0.297 4.646 4.350 -0.001 0.000 0.264 206 E C -0.941 175.660 176.600 0.001 0.000 0.946 206 E CA -0.802 55.604 56.400 0.010 0.000 0.806 206 E CB 0.892 30.609 29.700 0.027 0.000 1.334 206 E HN 0.528 nan 8.360 nan 0.000 0.429 207 D N 0.481 120.859 120.400 -0.037 0.000 2.264 207 D HA 0.310 4.949 4.640 -0.001 0.000 0.249 207 D C -0.816 175.352 176.300 -0.220 0.000 1.070 207 D CA 0.082 54.010 54.000 -0.120 0.000 0.912 207 D CB 0.700 41.398 40.800 -0.170 0.000 1.193 207 D HN 0.127 nan 8.370 nan 0.000 0.427 208 F N 2.454 122.199 119.950 -0.341 0.000 2.539 208 F HA 0.156 4.683 4.527 -0.001 0.000 0.328 208 F C -0.511 175.106 175.800 -0.305 0.000 1.148 208 F CA -0.721 57.098 58.000 -0.302 0.000 0.940 208 F CB 0.991 39.915 39.000 -0.128 0.000 1.194 208 F HN 0.224 nan 8.300 nan 0.000 0.438 209 H N 6.765 125.738 119.070 -0.162 0.000 2.911 209 H HA 0.253 4.809 4.556 -0.001 0.000 0.273 209 H C 0.939 176.324 175.328 0.095 0.000 1.157 209 H CA -0.079 55.957 56.048 -0.019 0.000 1.402 209 H CB 1.132 30.837 29.762 -0.094 0.000 1.463 209 H HN 0.532 nan 8.280 nan 0.000 0.475 210 V N 2.537 122.637 119.914 0.310 0.000 2.302 210 V HA -0.094 4.025 4.120 -0.001 0.000 0.243 210 V C 1.080 177.279 176.094 0.174 0.000 1.036 210 V CA 1.332 63.797 62.300 0.274 0.000 1.020 210 V CB 0.095 32.041 31.823 0.205 0.000 0.657 210 V HN 0.623 nan 8.190 nan 0.000 0.453 211 D N -1.024 119.459 120.400 0.139 0.000 2.592 211 D HA 0.295 4.934 4.640 -0.001 0.000 0.259 211 D C 0.370 176.711 176.300 0.069 0.000 1.144 211 D CA -0.507 53.547 54.000 0.090 0.000 1.080 211 D CB 1.344 42.186 40.800 0.069 0.000 1.225 211 D HN -0.045 nan 8.370 nan 0.000 0.619 212 Q N -0.204 119.617 119.800 0.035 0.000 2.403 212 Q HA 0.080 4.419 4.340 -0.001 0.000 0.203 212 Q C 0.365 176.364 176.000 -0.002 0.000 0.932 212 Q CA 0.365 56.168 55.803 -0.000 0.000 0.945 212 Q CB 0.019 28.755 28.738 -0.004 0.000 1.045 212 Q HN 0.310 nan 8.270 nan 0.000 0.511 213 V N -4.796 115.134 119.914 0.026 0.000 3.426 213 V HA 0.490 4.609 4.120 -0.001 0.000 0.461 213 V C -0.459 175.667 176.094 0.053 0.000 1.576 213 V CA -0.402 61.915 62.300 0.029 0.000 1.732 213 V CB 0.705 32.541 31.823 0.020 0.000 1.199 213 V HN -0.052 nan 8.190 nan 0.000 0.603 214 T N 0.981 115.586 114.554 0.084 0.000 3.170 214 T HA 0.549 4.898 4.350 -0.001 0.000 0.315 214 T C -0.586 174.208 174.700 0.156 0.000 0.967 214 T CA -0.065 62.096 62.100 0.101 0.000 1.024 214 T CB 1.742 70.662 68.868 0.087 0.000 1.018 214 T HN 0.425 nan 8.240 nan 0.000 0.449 215 T N 2.863 117.507 114.554 0.149 0.000 2.824 215 T HA 0.720 5.069 4.350 -0.001 0.000 0.282 215 T C -0.824 173.933 174.700 0.095 0.000 0.993 215 T CA -0.403 61.794 62.100 0.161 0.000 0.967 215 T CB 0.717 69.708 68.868 0.205 0.000 0.960 215 T HN 0.370 nan 8.240 nan 0.000 0.441 216 V N 5.394 125.363 119.914 0.092 0.000 2.680 216 V HA 0.589 4.708 4.120 -0.001 0.000 0.309 216 V C -0.136 175.987 176.094 0.047 0.000 1.052 216 V CA -1.269 61.066 62.300 0.058 0.000 0.908 216 V CB 2.020 33.866 31.823 0.039 0.000 1.001 216 V HN 0.720 nan 8.190 nan 0.000 0.431 217 K N 2.547 122.960 120.400 0.022 0.000 2.322 217 K HA 0.608 4.927 4.320 -0.001 0.000 0.283 217 K C -0.793 175.811 176.600 0.006 0.000 1.042 217 K CA -0.071 56.225 56.287 0.015 0.000 0.958 217 K CB 1.587 34.091 32.500 0.007 0.000 0.984 217 K HN 0.510 nan 8.250 nan 0.000 0.473 218 V N 4.652 124.576 119.914 0.015 0.000 2.808 218 V HA 0.256 4.375 4.120 -0.001 0.000 0.308 218 V C -2.415 173.675 176.094 -0.008 0.000 1.099 218 V CA -1.974 60.323 62.300 -0.005 0.000 0.920 218 V CB 2.179 34.004 31.823 0.002 0.000 1.014 218 V HN 0.638 nan 8.190 nan 0.000 0.425 219 P HA 0.136 nan 4.420 nan 0.000 0.264 219 P C -0.665 176.602 177.300 -0.054 0.000 1.236 219 P CA -0.101 62.976 63.100 -0.038 0.000 0.811 219 P CB 0.583 32.258 31.700 -0.042 0.000 0.840 220 M N 5.301 124.867 119.600 -0.056 0.000 2.144 220 M HA 0.276 4.755 4.480 -0.001 0.000 0.356 220 M C -0.019 176.192 176.300 -0.149 0.000 1.217 220 M CA -0.236 55.013 55.300 -0.085 0.000 1.087 220 M CB 0.377 32.945 32.600 -0.054 0.000 1.609 220 M HN 0.239 nan 8.290 nan 0.000 0.467 221 M N 4.770 124.236 119.600 -0.223 0.000 2.235 221 M HA 0.353 4.832 4.480 -0.001 0.000 0.351 221 M C -0.422 175.791 176.300 -0.145 0.000 1.178 221 M CA 0.102 55.232 55.300 -0.284 0.000 1.143 221 M CB 0.817 32.949 32.600 -0.779 0.000 1.530 221 M HN 0.516 nan 8.290 nan 0.000 0.461 222 K N 2.196 122.628 120.400 0.054 0.000 2.422 222 K HA 0.683 5.002 4.320 -0.001 0.000 0.251 222 K C -0.967 175.755 176.600 0.204 0.000 0.933 222 K CA -0.968 55.333 56.287 0.023 0.000 0.798 222 K CB 3.045 35.393 32.500 -0.253 0.000 1.238 222 K HN 0.558 nan 8.250 nan 0.000 0.428 223 R N 2.593 123.166 120.500 0.121 0.000 2.563 223 R HA 0.265 4.604 4.340 -0.001 0.000 0.262 223 R C -2.136 174.257 176.300 0.156 0.000 1.128 223 R CA -0.775 55.345 56.100 0.033 0.000 0.969 223 R CB 1.300 31.429 30.300 -0.285 0.000 1.251 223 R HN 0.525 nan 8.270 nan 0.000 0.442 224 L N 3.631 124.891 121.223 0.061 0.000 2.307 224 L HA 0.867 5.206 4.340 -0.001 0.000 0.284 224 L C -0.171 176.619 176.870 -0.133 0.000 1.023 224 L CA 0.579 55.445 54.840 0.044 0.000 0.810 224 L CB 1.566 43.636 42.059 0.018 0.000 1.231 224 L HN 0.886 nan 8.230 nan 0.000 0.423 225 G N 3.715 112.335 108.800 -0.300 0.000 2.336 225 G HA2 0.216 4.176 3.960 -0.001 0.000 0.286 225 G HA3 0.216 4.176 3.960 -0.001 0.000 0.286 225 G C -1.601 172.834 174.900 -0.775 0.000 1.269 225 G CA -0.913 43.878 45.100 -0.515 0.000 0.873 225 G HN 0.538 nan 8.290 nan 0.000 0.494 226 M N 0.447 119.628 119.600 -0.699 0.000 2.146 226 M HA 0.747 5.226 4.480 -0.001 0.000 0.357 226 M C -1.270 174.598 176.300 -0.721 0.000 1.261 226 M CA -0.039 54.947 55.300 -0.523 0.000 1.106 226 M CB 0.340 32.780 32.600 -0.268 0.000 1.612 226 M HN 0.325 nan 8.290 nan 0.000 0.470 227 F N 1.118 121.031 119.950 -0.061 0.000 2.611 227 F HA 0.401 4.927 4.527 -0.002 0.000 0.324 227 F C 0.976 176.761 175.800 -0.026 0.000 1.061 227 F CA -1.036 56.925 58.000 -0.064 0.000 0.954 227 F CB 1.044 39.993 39.000 -0.085 0.000 1.301 227 F HN 0.500 nan 8.300 nan 0.000 0.482 228 N N 1.457 120.278 118.700 0.202 0.000 2.322 228 N HA 0.063 4.803 4.740 -0.001 0.000 0.216 228 N C -0.055 175.525 175.510 0.118 0.000 1.144 228 N CA 0.057 53.181 53.050 0.123 0.000 0.830 228 N CB -0.050 38.491 38.487 0.090 0.000 1.034 228 N HN 0.622 nan 8.380 nan 0.000 0.484 229 I N 1.652 122.310 120.570 0.147 0.000 2.752 229 I HA -0.076 4.094 4.170 -0.001 0.000 0.287 229 I C -0.343 175.922 176.117 0.248 0.000 1.188 229 I CA 0.293 61.684 61.300 0.151 0.000 1.427 229 I CB 0.341 38.406 38.000 0.108 0.000 1.365 229 I HN 0.269 nan 8.210 nan 0.000 0.585 230 Q N 6.544 126.533 119.800 0.316 0.000 2.472 230 Q HA 0.265 4.604 4.340 -0.001 0.000 0.281 230 Q C -1.545 174.549 176.000 0.158 0.000 0.997 230 Q CA -0.992 54.996 55.803 0.310 0.000 0.828 230 Q CB 1.236 30.087 28.738 0.188 0.000 1.443 230 Q HN 0.690 nan 8.270 nan 0.000 0.390 231 H N 1.597 120.451 119.070 -0.360 0.000 2.690 231 H HA 0.282 4.837 4.556 -0.001 0.000 0.280 231 H C -1.003 174.100 175.328 -0.375 0.000 1.138 231 H CA -0.591 54.914 56.048 -0.906 0.000 1.241 231 H CB 0.572 29.131 29.762 -2.005 0.000 1.394 231 H HN 0.787 nan 8.280 nan 0.000 0.489 232 C N 4.893 124.097 119.300 -0.160 0.000 2.648 232 C HA 0.349 4.809 4.460 -0.001 0.000 0.415 232 C C 1.687 176.689 174.990 0.020 0.000 1.366 232 C CA 0.553 59.629 59.018 0.097 0.000 1.756 232 C CB -1.029 26.950 27.740 0.397 0.000 2.549 232 C HN 1.002 nan 8.230 nan 0.000 0.597 233 K N 3.814 124.288 120.400 0.123 0.000 2.167 233 K HA 0.083 4.402 4.320 -0.001 0.000 0.203 233 K C 2.217 178.877 176.600 0.101 0.000 1.052 233 K CA 1.839 58.212 56.287 0.142 0.000 0.956 233 K CB -0.829 31.719 32.500 0.080 0.000 0.735 233 K HN 0.962 nan 8.250 nan 0.000 0.451 234 K N 1.143 121.587 120.400 0.074 0.000 2.063 234 K HA 0.064 4.384 4.320 -0.001 0.000 0.208 234 K C 2.162 178.819 176.600 0.095 0.000 1.048 234 K CA 1.681 58.009 56.287 0.068 0.000 0.928 234 K CB -0.802 31.707 32.500 0.014 0.000 0.713 234 K HN 0.448 nan 8.250 nan 0.000 0.442 235 L N 0.291 121.559 121.223 0.075 0.000 2.558 235 L HA 0.106 4.445 4.340 -0.001 0.000 0.225 235 L C 0.451 177.380 176.870 0.098 0.000 1.128 235 L CA 0.142 55.006 54.840 0.039 0.000 0.868 235 L CB -0.043 42.064 42.059 0.080 0.000 1.006 235 L HN 0.315 nan 8.230 nan 0.000 0.454 236 S N 0.308 116.051 115.700 0.072 0.000 3.614 236 S HA -0.159 4.310 4.470 -0.001 0.000 0.360 236 S C 0.186 174.732 174.600 -0.090 0.000 1.023 236 S CA 0.665 58.897 58.200 0.054 0.000 1.114 236 S CB -1.198 62.101 63.200 0.164 0.000 0.907 236 S HN 0.569 nan 8.310 nan 0.000 0.470 237 S N -1.312 114.176 115.700 -0.354 0.000 2.638 237 S HA 0.675 5.144 4.470 -0.001 0.000 0.274 237 S C -1.018 173.227 174.600 -0.592 0.000 1.157 237 S CA -0.964 57.068 58.200 -0.280 0.000 0.826 237 S CB 0.915 64.116 63.200 0.002 0.000 1.139 237 S HN 0.414 nan 8.310 nan 0.000 0.474 238 W N 1.563 122.725 121.300 -0.231 0.000 2.361 238 W HA 0.583 5.242 4.660 -0.002 0.000 0.309 238 W C -0.781 175.603 176.519 -0.225 0.000 1.122 238 W CA -0.432 56.798 57.345 -0.192 0.000 1.208 238 W CB 0.989 30.406 29.460 -0.071 0.000 1.246 238 W HN 0.277 nan 8.180 nan 0.000 0.490 239 V N 6.231 126.075 119.914 -0.118 0.000 2.347 239 V HA 0.322 4.441 4.120 -0.001 0.000 0.280 239 V C -0.480 175.468 176.094 -0.244 0.000 1.021 239 V CA -0.970 61.066 62.300 -0.440 0.000 0.847 239 V CB 0.800 32.007 31.823 -1.027 0.000 0.990 239 V HN 0.315 nan 8.190 nan 0.000 0.444 240 L N 6.855 127.952 121.223 -0.210 0.000 2.317 240 L HA 0.748 5.087 4.340 -0.001 0.000 0.281 240 L C -1.001 175.821 176.870 -0.079 0.000 1.024 240 L CA -0.259 54.531 54.840 -0.084 0.000 0.810 240 L CB 1.540 43.570 42.059 -0.048 0.000 1.240 240 L HN 0.492 nan 8.230 nan 0.000 0.427 241 L N 6.070 127.276 121.223 -0.030 0.000 2.343 241 L HA 0.566 4.906 4.340 -0.001 0.000 0.278 241 L C -0.540 176.354 176.870 0.041 0.000 0.996 241 L CA -0.083 54.753 54.840 -0.007 0.000 0.831 241 L CB 1.693 43.753 42.059 0.001 0.000 1.232 241 L HN 0.552 nan 8.230 nan 0.000 0.413 242 M N 3.361 122.991 119.600 0.049 0.000 2.167 242 M HA 0.409 4.888 4.480 -0.001 0.000 0.333 242 M C -0.255 176.074 176.300 0.047 0.000 1.030 242 M CA -0.511 54.799 55.300 0.016 0.000 0.963 242 M CB 1.694 34.214 32.600 -0.134 0.000 1.589 242 M HN 0.481 nan 8.290 nan 0.000 0.431 243 K N 1.958 122.409 120.400 0.084 0.000 2.098 243 K HA 0.458 4.777 4.320 -0.001 0.000 0.257 243 K C -1.281 175.410 176.600 0.152 0.000 0.999 243 K CA -0.294 56.067 56.287 0.123 0.000 0.924 243 K CB 1.087 33.669 32.500 0.137 0.000 1.028 243 K HN 0.383 nan 8.250 nan 0.000 0.466 244 Y N 0.832 121.305 120.300 0.288 0.000 2.409 244 Y HA 0.244 4.793 4.550 -0.001 0.000 0.339 244 Y C 0.185 176.170 175.900 0.141 0.000 1.033 244 Y CA -0.842 57.396 58.100 0.231 0.000 1.094 244 Y CB 1.016 39.588 38.460 0.188 0.000 1.210 244 Y HN 0.287 nan 8.280 nan 0.000 0.456 245 L N 3.903 125.287 121.223 0.269 0.000 2.597 245 L HA 0.302 4.641 4.340 -0.001 0.000 0.271 245 L C 0.838 177.779 176.870 0.117 0.000 1.157 245 L CA 0.925 55.858 54.840 0.156 0.000 0.928 245 L CB -0.880 41.245 42.059 0.111 0.000 1.216 245 L HN 1.012 nan 8.230 nan 0.000 0.481 246 G N 3.157 112.023 108.800 0.110 0.000 2.236 246 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.231 246 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.231 246 G C -0.496 174.466 174.900 0.104 0.000 1.334 246 G CA -0.141 45.003 45.100 0.074 0.000 1.137 246 G HN 0.626 nan 8.290 nan 0.000 0.482 247 N N 1.172 119.928 118.700 0.095 0.000 2.538 247 N HA 0.590 5.329 4.740 -0.001 0.000 0.291 247 N C 0.014 175.626 175.510 0.170 0.000 1.323 247 N CA 0.606 53.726 53.050 0.116 0.000 0.934 247 N CB 1.137 39.674 38.487 0.082 0.000 1.255 247 N HN 1.397 nan 8.380 nan 0.000 0.509 248 A N -0.299 122.676 122.820 0.258 0.000 2.498 248 A HA 0.825 5.144 4.320 -0.001 0.000 0.298 248 A C -0.783 177.121 177.584 0.534 0.000 1.075 248 A CA -0.433 51.833 52.037 0.383 0.000 0.714 248 A CB 1.698 20.979 19.000 0.468 0.000 1.299 248 A HN 0.118 nan 8.150 nan 0.000 0.407 249 T N 0.745 115.570 114.554 0.452 0.000 2.912 249 T HA 0.686 5.035 4.350 -0.001 0.000 0.299 249 T C -0.452 174.412 174.700 0.272 0.000 1.052 249 T CA 0.102 62.399 62.100 0.328 0.000 0.996 249 T CB 1.722 70.700 68.868 0.184 0.000 1.070 249 T HN 1.431 nan 8.240 nan 0.000 0.465 250 A N 3.005 125.913 122.820 0.146 0.000 2.304 250 A HA 0.848 5.167 4.320 -0.001 0.000 0.323 250 A C -0.529 176.926 177.584 -0.216 0.000 1.195 250 A CA -0.672 51.366 52.037 0.002 0.000 0.826 250 A CB 0.229 19.290 19.000 0.101 0.000 1.184 250 A HN 0.832 nan 8.150 nan 0.000 0.496 251 I N 2.375 122.738 120.570 -0.345 0.000 2.382 251 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 251 I C -1.381 174.421 176.117 -0.524 0.000 1.002 251 I CA -0.165 60.901 61.300 -0.390 0.000 1.135 251 I CB 1.226 39.084 38.000 -0.237 0.000 1.288 251 I HN 0.509 nan 8.210 nan 0.000 0.448 252 F N 5.974 125.785 119.950 -0.230 0.000 2.411 252 F HA 0.474 5.000 4.527 -0.001 0.000 0.352 252 F C -0.342 175.316 175.800 -0.238 0.000 1.123 252 F CA -0.570 57.381 58.000 -0.081 0.000 1.044 252 F CB 0.937 39.909 39.000 -0.047 0.000 1.135 252 F HN 0.191 nan 8.300 nan 0.000 0.461 253 F N 4.631 124.651 119.950 0.116 0.000 2.361 253 F HA 0.404 4.930 4.527 -0.002 0.000 0.364 253 F C -0.331 175.520 175.800 0.085 0.000 1.117 253 F CA -0.949 57.072 58.000 0.034 0.000 1.071 253 F CB 1.106 40.090 39.000 -0.028 0.000 1.188 253 F HN 0.183 nan 8.300 nan 0.000 0.464 254 L N 7.737 129.096 121.223 0.225 0.000 2.287 254 L HA 0.525 4.865 4.340 -0.001 0.000 0.280 254 L C -2.301 174.684 176.870 0.190 0.000 1.055 254 L CA -2.636 52.320 54.840 0.194 0.000 0.863 254 L CB 0.314 42.466 42.059 0.155 0.000 1.245 254 L HN 0.204 nan 8.230 nan 0.000 0.432 255 P HA 0.060 nan 4.420 nan 0.000 0.271 255 P C -0.891 176.493 177.300 0.140 0.000 1.216 255 P CA -0.188 62.990 63.100 0.130 0.000 0.776 255 P CB 0.828 32.601 31.700 0.121 0.000 0.881 256 D N 1.412 121.893 120.400 0.135 0.000 2.362 256 D HA 0.018 4.657 4.640 -0.001 0.000 0.242 256 D C 0.631 176.995 176.300 0.106 0.000 1.132 256 D CA 0.056 54.149 54.000 0.155 0.000 0.907 256 D CB 0.481 41.381 40.800 0.167 0.000 1.195 256 D HN 0.480 nan 8.370 nan 0.000 0.429 257 E N 0.286 120.540 120.200 0.089 0.000 3.131 257 E HA -0.044 4.305 4.350 -0.001 0.000 0.258 257 E C 0.513 177.142 176.600 0.049 0.000 0.901 257 E CA 0.494 56.927 56.400 0.056 0.000 0.964 257 E CB -0.089 29.634 29.700 0.038 0.000 0.903 257 E HN 0.675 nan 8.360 nan 0.000 0.537 258 G N 4.692 113.519 108.800 0.046 0.000 2.371 258 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.299 258 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.299 258 G C 0.305 175.234 174.900 0.048 0.000 1.014 258 G CA 0.536 45.661 45.100 0.041 0.000 1.097 258 G HN 0.528 nan 8.290 nan 0.000 0.512 259 K N -0.946 119.499 120.400 0.075 0.000 2.614 259 K HA 0.144 4.463 4.320 -0.001 0.000 0.190 259 K C 1.830 178.515 176.600 0.141 0.000 1.255 259 K CA 0.089 56.440 56.287 0.107 0.000 1.099 259 K CB -0.052 32.509 32.500 0.101 0.000 1.023 259 K HN 0.397 nan 8.250 nan 0.000 0.576 260 L N 2.003 123.293 121.223 0.111 0.000 2.017 260 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 260 L C 2.325 179.254 176.870 0.099 0.000 1.073 260 L CA 2.262 57.166 54.840 0.106 0.000 0.745 260 L CB -0.445 41.679 42.059 0.109 0.000 0.894 260 L HN 0.125 nan 8.230 nan 0.000 0.432 261 Q N -0.947 118.913 119.800 0.100 0.000 2.112 261 Q HA -0.310 4.030 4.340 -0.001 0.000 0.206 261 Q C 2.276 178.333 176.000 0.095 0.000 0.987 261 Q CA 2.293 58.150 55.803 0.090 0.000 0.858 261 Q CB -0.515 28.269 28.738 0.077 0.000 0.905 261 Q HN 0.782 nan 8.270 nan 0.000 0.420 262 H N -0.465 118.615 119.070 0.017 0.000 2.270 262 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 262 H C 1.745 177.062 175.328 -0.018 0.000 1.077 262 H CA 1.928 57.977 56.048 0.002 0.000 1.294 262 H CB -0.650 29.115 29.762 0.005 0.000 1.371 262 H HN 0.331 nan 8.280 nan 0.000 0.491 263 L N 1.194 122.376 121.223 -0.068 0.000 2.010 263 L HA -0.245 4.094 4.340 -0.001 0.000 0.219 263 L C 1.973 178.707 176.870 -0.226 0.000 1.077 263 L CA 2.461 57.209 54.840 -0.153 0.000 0.773 263 L CB -0.965 41.073 42.059 -0.034 0.000 0.892 263 L HN 0.514 nan 8.230 nan 0.000 0.436 264 E N -0.318 119.803 120.200 -0.131 0.000 2.070 264 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 264 E C 1.916 178.430 176.600 -0.143 0.000 1.004 264 E CA 1.541 57.869 56.400 -0.121 0.000 0.805 264 E CB -0.423 29.330 29.700 0.088 0.000 0.744 264 E HN 0.655 nan 8.360 nan 0.000 0.451 265 N N 0.812 119.443 118.700 -0.116 0.000 2.270 265 N HA -0.131 4.608 4.740 -0.001 0.000 0.181 265 N C 1.469 176.854 175.510 -0.208 0.000 1.016 265 N CA 0.784 53.764 53.050 -0.116 0.000 0.870 265 N CB -0.055 38.397 38.487 -0.059 0.000 0.979 265 N HN 0.100 nan 8.380 nan 0.000 0.431 266 E N 0.456 120.463 120.200 -0.322 0.000 2.502 266 E HA 0.184 4.533 4.350 -0.001 0.000 0.194 266 E C -0.083 176.321 176.600 -0.326 0.000 1.062 266 E CA -0.131 56.066 56.400 -0.338 0.000 0.867 266 E CB -0.012 29.388 29.700 -0.500 0.000 0.888 266 E HN 0.255 nan 8.360 nan 0.000 0.510 267 L N 0.657 121.623 121.223 -0.429 0.000 2.380 267 L HA 0.261 4.600 4.340 -0.001 0.000 0.273 267 L C -0.054 176.356 176.870 -0.766 0.000 1.138 267 L CA 0.109 54.567 54.840 -0.637 0.000 0.832 267 L CB 1.207 42.701 42.059 -0.942 0.000 1.124 267 L HN -0.003 nan 8.230 nan 0.000 0.454 268 T N -0.291 113.907 114.554 -0.593 0.000 2.900 268 T HA 0.147 4.497 4.350 -0.001 0.000 0.303 268 T C 0.593 175.255 174.700 -0.063 0.000 1.142 268 T CA -0.572 61.324 62.100 -0.341 0.000 1.007 268 T CB 1.745 70.521 68.868 -0.153 0.000 1.156 268 T HN 0.651 nan 8.240 nan 0.000 0.490 269 H N 1.789 120.910 119.070 0.084 0.000 2.257 269 H HA -0.245 4.311 4.556 -0.001 0.000 0.292 269 H C 1.665 177.044 175.328 0.084 0.000 1.075 269 H CA 2.861 59.023 56.048 0.190 0.000 1.212 269 H CB 0.013 29.861 29.762 0.144 0.000 1.354 269 H HN 0.828 nan 8.280 nan 0.000 0.497 270 D N 0.675 120.980 120.400 -0.159 0.000 2.149 270 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 270 D C 2.279 178.473 176.300 -0.175 0.000 1.001 270 D CA 1.903 55.743 54.000 -0.266 0.000 0.849 270 D CB -0.783 39.898 40.800 -0.199 0.000 0.939 270 D HN 0.546 nan 8.370 nan 0.000 0.449 271 I N -0.367 120.122 120.570 -0.135 0.000 2.248 271 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 271 I C 1.833 177.829 176.117 -0.202 0.000 1.107 271 I CA 0.805 61.975 61.300 -0.217 0.000 1.373 271 I CB -0.230 37.700 38.000 -0.116 0.000 1.055 271 I HN 0.020 nan 8.210 nan 0.000 0.418 272 I N 0.233 120.877 120.570 0.123 0.000 2.761 272 I HA -0.162 4.007 4.170 -0.001 0.000 0.261 272 I C 2.409 178.656 176.117 0.217 0.000 1.198 272 I CA 1.448 62.972 61.300 0.374 0.000 1.482 272 I CB -0.686 37.586 38.000 0.453 0.000 1.100 272 I HN 0.106 nan 8.210 nan 0.000 0.445 273 T N 0.216 114.793 114.554 0.038 0.000 2.942 273 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 273 T C 2.263 176.933 174.700 -0.049 0.000 1.062 273 T CA 1.620 63.710 62.100 -0.015 0.000 1.139 273 T CB -0.236 68.536 68.868 -0.160 0.000 0.883 273 T HN 0.459 nan 8.240 nan 0.000 0.468 274 K N 1.402 121.701 120.400 -0.168 0.000 1.985 274 K HA -0.044 4.276 4.320 -0.001 0.000 0.210 274 K C 1.814 178.335 176.600 -0.132 0.000 1.047 274 K CA 1.754 57.909 56.287 -0.220 0.000 0.932 274 K CB -1.684 30.580 32.500 -0.393 0.000 0.716 274 K HN 0.349 nan 8.250 nan 0.000 0.439 275 F N 0.999 120.958 119.950 0.016 0.000 2.141 275 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 275 F C 2.123 177.935 175.800 0.019 0.000 1.079 275 F CA 1.320 59.327 58.000 0.011 0.000 1.264 275 F CB -0.902 38.096 39.000 -0.003 0.000 1.011 275 F HN 0.031 nan 8.300 nan 0.000 0.487 276 L N -0.360 120.986 121.223 0.205 0.000 2.275 276 L HA -0.113 4.227 4.340 -0.001 0.000 0.215 276 L C 2.132 179.057 176.870 0.092 0.000 1.119 276 L CA 1.304 56.228 54.840 0.139 0.000 0.790 276 L CB -1.003 41.132 42.059 0.127 0.000 0.919 276 L HN 0.060 nan 8.230 nan 0.000 0.443 277 E N -0.856 119.382 120.200 0.064 0.000 2.358 277 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 277 E C 0.931 177.560 176.600 0.048 0.000 1.010 277 E CA -0.083 56.342 56.400 0.041 0.000 0.856 277 E CB -0.484 29.223 29.700 0.011 0.000 0.795 277 E HN 0.423 nan 8.360 nan 0.000 0.504 281 R N -1.416 119.113 120.500 0.048 0.000 2.752 281 R HA 0.813 5.153 4.340 -0.001 0.000 0.277 281 R C -1.534 174.789 176.300 0.039 0.000 1.024 281 R CA -0.606 55.519 56.100 0.042 0.000 0.866 281 R CB 2.333 32.638 30.300 0.008 0.000 1.278 281 R HN 0.888 nan 8.270 nan 0.000 0.473 282 R N 0.134 120.652 120.500 0.030 0.000 2.664 282 R HA 0.224 4.563 4.340 -0.001 0.000 0.260 282 R C -1.700 174.596 176.300 -0.006 0.000 1.062 282 R CA -0.388 55.728 56.100 0.027 0.000 0.902 282 R CB 2.041 32.385 30.300 0.072 0.000 1.258 282 R HN 0.532 nan 8.270 nan 0.000 0.465 283 S N 1.874 117.557 115.700 -0.027 0.000 2.531 283 S HA 0.715 5.184 4.470 -0.001 0.000 0.279 283 S C -0.818 173.788 174.600 0.010 0.000 1.305 283 S CA 0.564 58.730 58.200 -0.056 0.000 1.058 283 S CB 0.711 63.879 63.200 -0.054 0.000 0.899 283 S HN 0.732 nan 8.310 nan 0.000 0.493 284 A N 3.365 126.220 122.820 0.060 0.000 2.601 284 A HA 0.645 4.964 4.320 -0.001 0.000 0.291 284 A C -0.746 176.985 177.584 0.245 0.000 1.075 284 A CA -0.655 51.466 52.037 0.139 0.000 0.671 284 A CB 1.255 20.361 19.000 0.177 0.000 1.277 284 A HN 0.755 nan 8.150 nan 0.000 0.417 285 S N 0.604 116.390 115.700 0.142 0.000 2.474 285 S HA 0.524 4.993 4.470 -0.001 0.000 0.320 285 S C -0.730 173.954 174.600 0.141 0.000 1.067 285 S CA -0.410 57.894 58.200 0.173 0.000 1.127 285 S CB -0.339 62.928 63.200 0.111 0.000 0.971 285 S HN 1.226 nan 8.310 nan 0.000 0.472 286 L N 6.265 127.560 121.223 0.120 0.000 2.326 286 L HA 0.507 4.846 4.340 -0.001 0.000 0.278 286 L C -0.589 176.381 176.870 0.167 0.000 1.092 286 L CA 0.198 54.980 54.840 -0.096 0.000 0.810 286 L CB 0.719 42.356 42.059 -0.703 0.000 1.153 286 L HN 0.689 nan 8.230 nan 0.000 0.439 287 H N 6.141 125.123 119.070 -0.146 0.000 2.762 287 H HA 0.413 4.969 4.556 -0.001 0.000 0.310 287 H C -1.338 173.891 175.328 -0.165 0.000 1.004 287 H CA -0.822 55.164 56.048 -0.102 0.000 1.267 287 H CB 1.714 31.419 29.762 -0.095 0.000 1.437 287 H HN 0.414 nan 8.280 nan 0.000 0.498 288 L N 7.067 128.217 121.223 -0.121 0.000 2.343 288 L HA 0.382 4.721 4.340 -0.001 0.000 0.278 288 L C -2.479 174.238 176.870 -0.255 0.000 0.996 288 L CA -2.111 52.571 54.840 -0.264 0.000 0.831 288 L CB 1.617 43.411 42.059 -0.442 0.000 1.232 288 L HN 0.377 nan 8.230 nan 0.000 0.413 289 P HA 0.132 nan 4.420 nan 0.000 0.271 289 P C -1.430 175.798 177.300 -0.119 0.000 1.218 289 P CA -0.409 62.646 63.100 -0.075 0.000 0.780 289 P CB 0.483 32.221 31.700 0.064 0.000 0.901 290 K N 3.466 123.796 120.400 -0.116 0.000 2.249 290 K HA 0.484 4.803 4.320 -0.001 0.000 0.280 290 K C -0.487 176.080 176.600 -0.056 0.000 1.033 290 K CA -0.672 55.562 56.287 -0.088 0.000 0.946 290 K CB 0.496 32.945 32.500 -0.085 0.000 1.005 290 K HN 0.398 nan 8.250 nan 0.000 0.469 291 L N 1.435 122.640 121.223 -0.029 0.000 2.333 291 L HA 0.419 4.758 4.340 -0.001 0.000 0.269 291 L C -0.538 176.295 176.870 -0.061 0.000 1.010 291 L CA -1.041 53.770 54.840 -0.047 0.000 0.818 291 L CB 2.256 44.299 42.059 -0.028 0.000 1.306 291 L HN 0.741 nan 8.230 nan 0.000 0.430 292 S N 3.481 119.132 115.700 -0.081 0.000 2.381 292 S HA 0.549 5.019 4.470 -0.001 0.000 0.193 292 S C -0.621 173.922 174.600 -0.095 0.000 1.287 292 S CA -0.524 57.626 58.200 -0.084 0.000 1.199 292 S CB 0.717 63.882 63.200 -0.059 0.000 1.214 292 S HN 0.543 nan 8.310 nan 0.000 0.444 293 I N -0.301 120.187 120.570 -0.138 0.000 2.828 293 I HA 0.930 5.099 4.170 -0.001 0.000 0.302 293 I C -0.726 175.319 176.117 -0.120 0.000 1.101 293 I CA -0.666 60.568 61.300 -0.110 0.000 1.031 293 I CB 2.523 40.472 38.000 -0.086 0.000 1.231 293 I HN 0.397 nan 8.210 nan 0.000 0.427 294 T N 1.542 116.081 114.554 -0.026 0.000 2.952 294 T HA 0.741 5.090 4.350 -0.001 0.000 0.305 294 T C -0.468 174.269 174.700 0.062 0.000 1.064 294 T CA -0.385 61.736 62.100 0.037 0.000 1.008 294 T CB 1.503 70.374 68.868 0.006 0.000 1.078 294 T HN 1.151 nan 8.240 nan 0.000 0.459 295 G N 1.793 110.675 108.800 0.137 0.000 2.415 295 G HA2 0.625 4.584 3.960 -0.001 0.000 0.327 295 G HA3 0.625 4.584 3.960 -0.001 0.000 0.327 295 G C -0.827 173.867 174.900 -0.343 0.000 1.182 295 G CA -0.720 44.341 45.100 -0.064 0.000 0.924 295 G HN 0.888 nan 8.290 nan 0.000 0.470 296 T N 1.223 115.346 114.554 -0.718 0.000 2.879 296 T HA 0.569 4.918 4.350 -0.001 0.000 0.290 296 T C -1.431 172.815 174.700 -0.756 0.000 0.993 296 T CA -0.196 61.601 62.100 -0.505 0.000 0.975 296 T CB 1.047 69.776 68.868 -0.231 0.000 0.981 296 T HN 0.411 nan 8.240 nan 0.000 0.439 297 Y N 0.546 120.912 120.300 0.110 0.000 2.524 297 Y HA 0.489 5.038 4.550 -0.001 0.000 0.347 297 Y C -0.167 175.800 175.900 0.111 0.000 1.005 297 Y CA -1.421 56.742 58.100 0.105 0.000 1.025 297 Y CB 1.563 40.099 38.460 0.126 0.000 1.275 297 Y HN 0.488 nan 8.280 nan 0.000 0.460 298 D N 2.835 123.369 120.400 0.223 0.000 2.485 298 D HA 0.228 4.867 4.640 -0.001 0.000 0.256 298 D C 0.393 176.743 176.300 0.084 0.000 1.141 298 D CA -0.012 54.064 54.000 0.126 0.000 0.942 298 D CB 0.587 41.420 40.800 0.056 0.000 1.003 298 D HN 0.687 nan 8.370 nan 0.000 0.507 299 L N 2.399 123.703 121.223 0.134 0.000 2.651 299 L HA -0.104 4.235 4.340 -0.001 0.000 0.236 299 L C 2.347 179.171 176.870 -0.076 0.000 1.173 299 L CA 0.513 55.395 54.840 0.070 0.000 0.843 299 L CB -0.201 41.975 42.059 0.196 0.000 0.964 299 L HN 0.251 nan 8.230 nan 0.000 0.454 300 K N 0.294 120.547 120.400 -0.246 0.000 2.002 300 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 300 K C 2.245 178.587 176.600 -0.430 0.000 1.048 300 K CA 1.738 57.605 56.287 -0.699 0.000 0.930 300 K CB 0.083 32.106 32.500 -0.795 0.000 0.714 300 K HN 0.202 nan 8.250 nan 0.000 0.438 301 S N 0.497 116.048 115.700 -0.248 0.000 2.356 301 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 301 S C 2.023 176.533 174.600 -0.150 0.000 1.032 301 S CA 1.489 59.587 58.200 -0.170 0.000 1.005 301 S CB -0.257 62.876 63.200 -0.112 0.000 0.867 301 S HN 0.134 nan 8.310 nan 0.000 0.449 302 V N 2.137 121.965 119.914 -0.144 0.000 2.307 302 V HA -0.112 4.008 4.120 -0.001 0.000 0.245 302 V C 2.204 178.212 176.094 -0.144 0.000 1.045 302 V CA 1.465 63.671 62.300 -0.156 0.000 1.024 302 V CB -0.810 30.897 31.823 -0.193 0.000 0.651 302 V HN 0.391 nan 8.190 nan 0.000 0.449 303 L N 0.600 121.749 121.223 -0.124 0.000 2.131 303 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 303 L C 2.603 179.441 176.870 -0.053 0.000 1.092 303 L CA 1.472 56.260 54.840 -0.087 0.000 0.759 303 L CB -1.022 40.995 42.059 -0.069 0.000 0.903 303 L HN 0.486 nan 8.230 nan 0.000 0.435 304 G N -0.944 107.813 108.800 -0.073 0.000 2.418 304 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 304 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 304 G C 1.482 176.352 174.900 -0.049 0.000 1.158 304 G CA 0.321 45.397 45.100 -0.040 0.000 0.771 304 G HN 0.243 nan 8.290 nan 0.000 0.545 305 Q N -0.624 119.127 119.800 -0.081 0.000 2.297 305 Q HA 0.038 4.377 4.340 -0.001 0.000 0.208 305 Q C 1.628 177.585 176.000 -0.071 0.000 0.981 305 Q CA 0.716 56.467 55.803 -0.087 0.000 0.876 305 Q CB -0.191 28.473 28.738 -0.124 0.000 0.921 305 Q HN 0.401 nan 8.270 nan 0.000 0.446 306 L N -1.462 119.726 121.223 -0.059 0.000 2.741 306 L HA 0.333 4.672 4.340 -0.001 0.000 0.237 306 L C 1.231 178.093 176.870 -0.014 0.000 1.178 306 L CA 0.815 55.634 54.840 -0.035 0.000 0.973 306 L CB 0.403 42.448 42.059 -0.023 0.000 1.255 306 L HN 0.270 nan 8.230 nan 0.000 0.498 307 G N -0.410 108.382 108.800 -0.014 0.000 2.258 307 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.233 307 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.233 307 G C 0.557 175.464 174.900 0.013 0.000 1.006 307 G CA -0.102 44.998 45.100 0.000 0.000 0.620 307 G HN 0.238 nan 8.290 nan 0.000 0.511 308 I N 3.326 123.903 120.570 0.012 0.000 2.460 308 I HA 0.274 4.443 4.170 -0.001 0.000 0.297 308 I C 1.624 177.831 176.117 0.150 0.000 1.139 308 I CA 1.048 62.372 61.300 0.041 0.000 1.340 308 I CB 0.339 38.328 38.000 -0.020 0.000 1.444 308 I HN 0.374 nan 8.210 nan 0.000 0.557 309 T N 0.640 115.276 114.554 0.136 0.000 3.105 309 T HA 0.095 4.444 4.350 -0.001 0.000 0.257 309 T C 1.751 176.554 174.700 0.171 0.000 0.949 309 T CA -0.387 61.825 62.100 0.187 0.000 0.959 309 T CB 0.164 69.085 68.868 0.088 0.000 1.205 309 T HN 0.184 nan 8.240 nan 0.000 0.496 310 K N 1.711 122.161 120.400 0.084 0.000 2.032 310 K HA -0.058 4.261 4.320 -0.001 0.000 0.218 310 K C 2.254 178.867 176.600 0.021 0.000 1.054 310 K CA 1.504 57.819 56.287 0.047 0.000 0.941 310 K CB -1.204 31.311 32.500 0.025 0.000 0.720 310 K HN 0.279 nan 8.250 nan 0.000 0.449 311 V N 0.751 120.637 119.914 -0.048 0.000 2.660 311 V HA -0.223 3.896 4.120 -0.001 0.000 0.257 311 V C 1.869 177.821 176.094 -0.236 0.000 1.088 311 V CA 1.560 63.755 62.300 -0.174 0.000 1.106 311 V CB -0.559 31.094 31.823 -0.284 0.000 0.686 311 V HN 0.145 nan 8.190 nan 0.000 0.481 312 F N 0.079 120.040 119.950 0.019 0.000 2.776 312 F HA 0.166 4.693 4.527 -0.001 0.000 0.300 312 F C 1.551 177.348 175.800 -0.005 0.000 1.116 312 F CA 0.232 58.236 58.000 0.006 0.000 1.375 312 F CB -0.193 38.812 39.000 0.009 0.000 1.109 312 F HN 0.209 nan 8.300 nan 0.000 0.585 313 S N -0.847 114.937 115.700 0.141 0.000 2.730 313 S HA 0.245 4.715 4.470 -0.001 0.000 0.284 313 S C 0.657 175.283 174.600 0.043 0.000 1.153 313 S CA -0.815 57.434 58.200 0.083 0.000 0.995 313 S CB 0.743 63.983 63.200 0.066 0.000 1.058 313 S HN 0.106 nan 8.310 nan 0.000 0.552 314 N N 0.400 119.118 118.700 0.031 0.000 2.416 314 N HA 0.165 4.905 4.740 -0.001 0.000 0.215 314 N C 0.690 176.207 175.510 0.012 0.000 1.208 314 N CA 0.397 53.457 53.050 0.017 0.000 0.834 314 N CB 0.169 38.664 38.487 0.015 0.000 1.072 314 N HN 0.861 nan 8.380 nan 0.000 0.472 315 G N -1.221 107.587 108.800 0.014 0.000 3.815 315 G HA2 0.301 4.260 3.960 -0.001 0.000 0.265 315 G HA3 0.301 4.260 3.960 -0.001 0.000 0.265 315 G C 0.280 175.183 174.900 0.005 0.000 1.026 315 G CA -0.066 45.040 45.100 0.009 0.000 0.868 315 G HN 0.286 nan 8.290 nan 0.000 0.476 316 A N 0.588 123.407 122.820 -0.000 0.000 2.462 316 A HA 0.493 4.812 4.320 -0.001 0.000 0.243 316 A C -0.579 176.994 177.584 -0.018 0.000 1.076 316 A CA 0.091 52.120 52.037 -0.015 0.000 0.773 316 A CB 0.509 19.488 19.000 -0.035 0.000 1.010 316 A HN 0.158 nan 8.150 nan 0.000 0.493 317 D N 1.880 122.268 120.400 -0.021 0.000 2.460 317 D HA 0.457 5.097 4.640 -0.001 0.000 0.232 317 D C -0.207 176.066 176.300 -0.045 0.000 1.079 317 D CA -0.165 53.819 54.000 -0.027 0.000 0.864 317 D CB 0.383 41.171 40.800 -0.020 0.000 1.048 317 D HN 0.331 nan 8.370 nan 0.000 0.523 318 L N 3.008 124.198 121.223 -0.055 0.000 3.062 318 L HA 0.192 4.531 4.340 -0.001 0.000 0.255 318 L C 1.602 178.389 176.870 -0.138 0.000 1.274 318 L CA -0.189 54.596 54.840 -0.093 0.000 1.047 318 L CB 0.190 42.229 42.059 -0.032 0.000 1.402 318 L HN 0.310 nan 8.230 nan 0.000 0.550 319 S N 0.866 116.499 115.700 -0.111 0.000 2.392 319 S HA -0.203 4.267 4.470 -0.001 0.000 0.232 319 S C 2.148 176.647 174.600 -0.167 0.000 1.041 319 S CA 1.697 59.830 58.200 -0.110 0.000 1.026 319 S CB -0.296 62.855 63.200 -0.080 0.000 0.845 319 S HN 0.697 nan 8.310 nan 0.000 0.465 320 G N 0.798 109.463 108.800 -0.226 0.000 2.479 320 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.220 320 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.220 320 G C 1.277 175.867 174.900 -0.517 0.000 1.115 320 G CA 1.034 45.950 45.100 -0.307 0.000 0.757 320 G HN 0.475 nan 8.290 nan 0.000 0.560 321 V N -0.921 118.626 119.914 -0.612 0.000 2.374 321 V HA 0.212 4.331 4.120 -0.001 0.000 0.241 321 V C 1.157 177.086 176.094 -0.274 0.000 1.034 321 V CA 1.628 63.503 62.300 -0.708 0.000 1.037 321 V CB 0.303 31.640 31.823 -0.810 0.000 0.682 321 V HN 0.296 nan 8.190 nan 0.000 0.463 322 T N -0.806 113.637 114.554 -0.184 0.000 3.032 322 T HA 0.254 4.603 4.350 -0.001 0.000 0.312 322 T C 0.178 174.843 174.700 -0.059 0.000 1.078 322 T CA -0.532 61.518 62.100 -0.083 0.000 1.028 322 T CB 1.782 70.629 68.868 -0.035 0.000 1.091 322 T HN 0.257 nan 8.240 nan 0.000 0.457 323 E N 2.287 122.462 120.200 -0.042 0.000 2.358 323 E HA -0.018 4.331 4.350 -0.001 0.000 0.195 323 E C 1.180 177.770 176.600 -0.017 0.000 1.010 323 E CA 0.329 56.710 56.400 -0.032 0.000 0.856 323 E CB 0.312 29.996 29.700 -0.026 0.000 0.795 323 E HN 0.639 nan 8.360 nan 0.000 0.504 324 E N 1.701 121.896 120.200 -0.008 0.000 1.905 324 E HA -0.091 4.258 4.350 -0.001 0.000 0.218 324 E C 0.485 177.088 176.600 0.004 0.000 0.928 324 E CA 1.352 57.754 56.400 0.004 0.000 0.928 324 E CB -0.201 29.510 29.700 0.017 0.000 0.815 324 E HN 0.191 nan 8.360 nan 0.000 0.590 325 A N 0.103 122.930 122.820 0.011 0.000 2.299 325 A HA 0.571 4.890 4.320 -0.001 0.000 0.332 325 A C -2.329 175.259 177.584 0.007 0.000 1.131 325 A CA -1.265 50.777 52.037 0.009 0.000 0.844 325 A CB 0.372 19.381 19.000 0.015 0.000 1.251 325 A HN 0.329 nan 8.150 nan 0.000 0.486 326 P HA 0.483 nan 4.420 nan 0.000 0.275 326 P C -0.981 176.321 177.300 0.003 0.000 1.228 326 P CA 0.112 63.211 63.100 -0.002 0.000 0.786 326 P CB 0.824 32.522 31.700 -0.004 0.000 0.927 327 L N 1.427 122.651 121.223 0.003 0.000 2.250 327 L HA 0.715 5.054 4.340 -0.001 0.000 0.252 327 L C 0.240 177.097 176.870 -0.021 0.000 1.054 327 L CA -0.948 53.893 54.840 0.002 0.000 0.856 327 L CB 2.071 44.162 42.059 0.053 0.000 1.443 327 L HN 0.513 nan 8.230 nan 0.000 0.427 328 K N -0.419 119.951 120.400 -0.051 0.000 2.685 328 K HA 0.481 4.801 4.320 -0.001 0.000 0.290 328 K C -2.122 174.403 176.600 -0.124 0.000 1.018 328 K CA -0.959 55.285 56.287 -0.072 0.000 0.860 328 K CB 1.163 33.645 32.500 -0.030 0.000 1.498 328 K HN 0.175 nan 8.250 nan 0.000 0.390 329 L N 2.422 123.551 121.223 -0.156 0.000 2.290 329 L HA 0.250 4.589 4.340 -0.001 0.000 0.284 329 L C 1.336 178.229 176.870 0.039 0.000 1.078 329 L CA 0.468 55.211 54.840 -0.161 0.000 0.815 329 L CB 1.475 43.323 42.059 -0.352 0.000 1.162 329 L HN 0.949 nan 8.230 nan 0.000 0.435 330 S N 2.350 118.038 115.700 -0.020 0.000 2.496 330 S HA 0.136 4.606 4.470 -0.001 0.000 0.224 330 S C 0.285 174.932 174.600 0.079 0.000 0.996 330 S CA 0.326 58.541 58.200 0.026 0.000 0.927 330 S CB -0.122 63.056 63.200 -0.038 0.000 0.774 330 S HN 0.694 nan 8.310 nan 0.000 0.524 331 K N -1.282 119.179 120.400 0.103 0.000 2.931 331 K HA 0.618 4.937 4.320 -0.001 0.000 0.292 331 K C -1.964 174.711 176.600 0.126 0.000 1.077 331 K CA -0.668 55.693 56.287 0.123 0.000 0.829 331 K CB 0.622 33.134 32.500 0.020 0.000 1.488 331 K HN 0.171 nan 8.250 nan 0.000 0.358 332 A N 1.456 124.385 122.820 0.182 0.000 2.702 332 A HA 0.538 4.857 4.320 -0.001 0.000 0.305 332 A C -1.074 176.616 177.584 0.177 0.000 1.213 332 A CA -0.667 51.484 52.037 0.190 0.000 0.745 332 A CB 0.779 20.111 19.000 0.553 0.000 1.161 332 A HN 0.355 nan 8.150 nan 0.000 0.445 333 V N 2.712 122.695 119.914 0.115 0.000 2.465 333 V HA 0.386 4.505 4.120 -0.001 0.000 0.279 333 V C -0.062 176.251 176.094 0.364 0.000 1.045 333 V CA -0.197 62.263 62.300 0.267 0.000 0.938 333 V CB 1.050 33.110 31.823 0.395 0.000 0.986 333 V HN 0.888 nan 8.190 nan 0.000 0.467 334 H N 4.116 123.350 119.070 0.274 0.000 2.589 334 H HA 0.631 5.186 4.556 -0.001 0.000 0.351 334 H C -0.760 174.734 175.328 0.276 0.000 1.074 334 H CA -0.713 55.517 56.048 0.303 0.000 1.203 334 H CB 1.503 31.480 29.762 0.360 0.000 1.558 334 H HN 0.630 nan 8.280 nan 0.000 0.522 335 K N 3.824 124.027 120.400 -0.328 0.000 2.482 335 K HA 0.769 5.088 4.320 -0.001 0.000 0.251 335 K C -1.850 174.581 176.600 -0.281 0.000 0.936 335 K CA -0.835 55.309 56.287 -0.238 0.000 0.791 335 K CB 1.535 34.002 32.500 -0.054 0.000 1.213 335 K HN 0.679 nan 8.250 nan 0.000 0.428 336 A N 2.716 125.493 122.820 -0.072 0.000 2.435 336 A HA 0.742 5.061 4.320 -0.001 0.000 0.304 336 A C -1.456 176.342 177.584 0.356 0.000 1.064 336 A CA -0.664 51.482 52.037 0.182 0.000 0.727 336 A CB 1.801 20.938 19.000 0.228 0.000 1.284 336 A HN 0.355 nan 8.150 nan 0.000 0.415 337 V N 2.034 122.170 119.914 0.369 0.000 2.623 337 V HA 0.568 4.687 4.120 -0.001 0.000 0.304 337 V C -0.979 175.114 176.094 -0.001 0.000 1.054 337 V CA -0.416 61.973 62.300 0.148 0.000 0.882 337 V CB 1.383 33.257 31.823 0.085 0.000 1.002 337 V HN 0.922 nan 8.190 nan 0.000 0.424 338 L N 4.052 125.027 121.223 -0.414 0.000 2.346 338 L HA 0.943 5.282 4.340 -0.001 0.000 0.274 338 L C -0.235 176.476 176.870 -0.263 0.000 1.007 338 L CA 0.469 54.978 54.840 -0.553 0.000 0.818 338 L CB 2.486 43.715 42.059 -1.383 0.000 1.284 338 L HN 0.733 nan 8.230 nan 0.000 0.424 339 T N 6.108 120.580 114.554 -0.137 0.000 2.937 339 T HA 0.585 4.934 4.350 -0.001 0.000 0.297 339 T C -0.680 174.016 174.700 -0.008 0.000 0.991 339 T CA -0.110 61.953 62.100 -0.061 0.000 0.990 339 T CB 0.794 69.646 68.868 -0.026 0.000 0.991 339 T HN 0.444 nan 8.240 nan 0.000 0.440 340 I N 4.337 124.924 120.570 0.029 0.000 2.439 340 I HA 0.368 4.537 4.170 -0.001 0.000 0.283 340 I C -0.608 175.571 176.117 0.104 0.000 1.023 340 I CA -0.720 60.657 61.300 0.129 0.000 1.100 340 I CB 1.512 39.649 38.000 0.228 0.000 1.238 340 I HN 0.690 nan 8.210 nan 0.000 0.445 341 D N 4.540 125.018 120.400 0.131 0.000 2.723 341 D HA 0.259 4.898 4.640 -0.001 0.000 0.247 341 D C 0.731 177.159 176.300 0.214 0.000 1.134 341 D CA -0.558 53.499 54.000 0.095 0.000 1.099 341 D CB 0.444 41.281 40.800 0.061 0.000 1.287 341 D HN 0.356 nan 8.370 nan 0.000 0.634 342 E N -0.116 120.185 120.200 0.169 0.000 2.216 342 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 342 E C 1.288 178.219 176.600 0.553 0.000 0.988 342 E CA 0.678 57.280 56.400 0.337 0.000 0.834 342 E CB -0.201 29.647 29.700 0.246 0.000 0.772 342 E HN 0.259 nan 8.360 nan 0.000 0.479 343 K N 0.985 121.567 120.400 0.303 0.000 2.057 343 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 343 K C 1.497 178.142 176.600 0.075 0.000 1.050 343 K CA 1.292 57.705 56.287 0.210 0.000 0.935 343 K CB -0.074 32.481 32.500 0.093 0.000 0.715 343 K HN 0.307 nan 8.250 nan 0.000 0.439 344 G N -0.918 107.761 108.800 -0.201 0.000 2.566 344 G HA2 0.115 4.074 3.960 -0.001 0.000 0.138 344 G HA3 0.115 4.074 3.960 -0.001 0.000 0.138 344 G C -1.358 173.201 174.900 -0.569 0.000 1.133 344 G CA -0.472 44.061 45.100 -0.945 0.000 1.037 344 G HN -0.012 nan 8.290 nan 0.000 0.491 345 T N 0.497 114.843 114.554 -0.348 0.000 2.912 345 T HA 0.651 5.000 4.350 -0.001 0.000 0.299 345 T C -1.284 173.405 174.700 -0.019 0.000 1.052 345 T CA -0.412 61.639 62.100 -0.081 0.000 0.996 345 T CB 2.317 71.231 68.868 0.077 0.000 1.070 345 T HN 0.648 nan 8.240 nan 0.000 0.465 346 E N 1.101 121.301 120.200 -0.000 0.000 2.256 346 E HA 0.707 5.056 4.350 -0.001 0.000 0.268 346 E C -1.637 174.971 176.600 0.013 0.000 0.877 346 E CA -0.846 55.540 56.400 -0.024 0.000 0.757 346 E CB 1.411 31.094 29.700 -0.028 0.000 1.183 346 E HN 0.807 nan 8.360 nan 0.000 0.418 347 A N 2.527 125.358 122.820 0.018 0.000 2.547 347 A HA 0.827 5.146 4.320 -0.001 0.000 0.297 347 A C -1.594 176.070 177.584 0.134 0.000 1.056 347 A CA -0.133 51.970 52.037 0.110 0.000 0.688 347 A CB 1.740 20.855 19.000 0.192 0.000 1.282 347 A HN 0.645 nan 8.150 nan 0.000 0.400 348 A N 0.507 123.476 122.820 0.249 0.000 2.454 348 A HA 0.972 5.292 4.320 -0.001 0.000 0.302 348 A C -0.075 177.676 177.584 0.279 0.000 1.079 348 A CA -0.159 52.057 52.037 0.298 0.000 0.731 348 A CB 1.823 21.027 19.000 0.340 0.000 1.299 348 A HN 2.283 nan 8.150 nan 0.000 0.413 349 G N -0.571 108.394 108.800 0.276 0.000 2.682 349 G HA2 0.802 4.761 3.960 -0.001 0.000 0.300 349 G HA3 0.802 4.761 3.960 -0.001 0.000 0.300 349 G C -0.878 174.197 174.900 0.293 0.000 1.391 349 G CA 0.145 45.397 45.100 0.254 0.000 0.990 349 G HN 1.800 nan 8.290 nan 0.000 0.501 350 A N 1.271 124.236 122.820 0.241 0.000 2.455 350 A HA 0.798 5.117 4.320 -0.001 0.000 0.300 350 A C -1.030 176.779 177.584 0.375 0.000 1.040 350 A CA -0.663 51.555 52.037 0.301 0.000 0.697 350 A CB 2.134 21.270 19.000 0.227 0.000 1.265 350 A HN 0.861 nan 8.150 nan 0.000 0.407 351 M N 2.648 122.483 119.600 0.392 0.000 2.311 351 M HA 0.782 5.261 4.480 -0.001 0.000 0.325 351 M C -1.189 175.315 176.300 0.340 0.000 1.061 351 M CA -0.766 54.759 55.300 0.375 0.000 0.957 351 M CB 1.117 33.877 32.600 0.267 0.000 1.646 351 M HN 0.853 nan 8.290 nan 0.000 0.434 352 F N 0.000 120.040 119.950 0.149 0.000 2.286 352 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 352 F CA 0.000 58.058 58.000 0.097 0.000 1.383 352 F CB 0.000 39.051 39.000 0.085 0.000 1.145 352 F HN 0.000 nan 8.300 nan 0.000 0.574