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 2o4m_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDGGRDVSLL AEVSRAADVH IVAATGLWGD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPYSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 34 G C 0.000 174.872 174.900 -0.046 0.000 0.946 34 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 35 D N -1.317 119.055 120.400 -0.047 0.000 2.337 35 D HA 0.078 4.728 4.640 0.016 0.000 0.349 35 D C 0.108 176.380 176.300 -0.046 0.000 1.123 35 D CA -0.039 53.937 54.000 -0.041 0.000 0.887 35 D CB 0.833 41.613 40.800 -0.033 0.000 1.396 35 D HN 0.286 nan 8.370 nan 0.000 0.510 36 R N 0.757 121.224 120.500 -0.054 0.000 2.686 36 R HA 0.591 4.940 4.340 0.016 0.000 0.283 36 R C -0.687 175.569 176.300 -0.074 0.000 0.978 36 R CA -0.607 55.456 56.100 -0.061 0.000 0.897 36 R CB 2.397 32.665 30.300 -0.054 0.000 1.192 36 R HN 0.037 nan 8.270 nan 0.000 0.457 37 I N 2.046 122.566 120.570 -0.083 0.000 2.354 37 I HA 0.255 4.435 4.170 0.016 0.000 0.292 37 I C 0.118 176.183 176.117 -0.086 0.000 0.989 37 I CA -0.544 60.702 61.300 -0.091 0.000 1.188 37 I CB 1.346 39.289 38.000 -0.095 0.000 1.342 37 I HN 0.343 nan 8.210 nan 0.000 0.457 38 N N 4.115 122.766 118.700 -0.081 0.000 2.497 38 N HA 0.278 5.028 4.740 0.016 0.000 0.271 38 N C -0.220 175.257 175.510 -0.055 0.000 1.142 38 N CA -0.137 52.874 53.050 -0.066 0.000 0.965 38 N CB 0.963 39.411 38.487 -0.065 0.000 1.077 38 N HN 0.649 nan 8.380 nan 0.000 0.462 39 T N -2.377 112.155 114.554 -0.037 0.000 2.910 39 T HA 0.239 4.599 4.350 0.016 0.000 0.287 39 T C 1.333 176.036 174.700 0.005 0.000 1.050 39 T CA -0.908 61.186 62.100 -0.009 0.000 1.011 39 T CB 0.957 69.835 68.868 0.017 0.000 1.195 39 T HN 0.172 nan 8.240 nan 0.000 0.540 40 V N -0.762 119.163 119.914 0.020 0.000 2.867 40 V HA 0.086 4.216 4.120 0.016 0.000 0.260 40 V C 1.760 177.869 176.094 0.025 0.000 1.099 40 V CA 0.991 63.303 62.300 0.020 0.000 1.122 40 V CB -1.266 30.570 31.823 0.023 0.000 0.708 40 V HN 0.832 nan 8.190 nan 0.000 0.490 41 R N 1.001 121.523 120.500 0.036 0.000 2.468 41 R HA 0.554 4.904 4.340 0.016 0.000 0.280 41 R C 0.893 177.209 176.300 0.026 0.000 0.963 41 R CA 0.479 56.601 56.100 0.036 0.000 1.083 41 R CB 0.614 30.945 30.300 0.051 0.000 1.200 41 R HN 0.731 nan 8.270 nan 0.000 0.541 42 G N 1.826 110.634 108.800 0.013 0.000 2.409 42 G HA2 -0.157 3.813 3.960 0.016 0.000 0.421 42 G HA3 -0.157 3.813 3.960 0.016 0.000 0.421 42 G C -2.975 171.914 174.900 -0.018 0.000 1.259 42 G CA -1.240 43.860 45.100 -0.001 0.000 1.011 42 G HN -0.061 nan 8.290 nan 0.000 0.497 43 P HA 0.507 nan 4.420 nan 0.000 0.276 43 P C 0.051 177.314 177.300 -0.061 0.000 1.230 43 P CA -0.010 63.063 63.100 -0.046 0.000 0.776 43 P CB 0.812 32.489 31.700 -0.039 0.000 0.888 44 I N -0.212 120.297 120.570 -0.100 0.000 2.750 44 I HA 0.602 4.782 4.170 0.016 0.000 0.308 44 I C 0.359 176.411 176.117 -0.108 0.000 1.016 44 I CA -0.982 60.235 61.300 -0.138 0.000 1.098 44 I CB 2.060 39.881 38.000 -0.298 0.000 1.279 44 I HN 0.224 nan 8.210 nan 0.000 0.454 45 T N 1.285 115.786 114.554 -0.089 0.000 2.868 45 T HA 0.292 4.652 4.350 0.016 0.000 0.292 45 T C 1.314 175.973 174.700 -0.069 0.000 1.028 45 T CA -0.696 61.366 62.100 -0.063 0.000 1.059 45 T CB 1.066 69.910 68.868 -0.040 0.000 0.991 45 T HN 0.509 nan 8.240 nan 0.000 0.531 46 I N 1.863 122.402 120.570 -0.051 0.000 2.208 46 I HA -0.165 4.015 4.170 0.016 0.000 0.245 46 I C 2.898 178.997 176.117 -0.030 0.000 1.097 46 I CA 1.891 63.165 61.300 -0.043 0.000 1.363 46 I CB -2.202 35.779 38.000 -0.033 0.000 1.051 46 I HN 0.934 nan 8.210 nan 0.000 0.413 47 S N 0.824 116.511 115.700 -0.021 0.000 2.442 47 S HA -0.216 4.263 4.470 0.016 0.000 0.236 47 S C 1.826 176.428 174.600 0.003 0.000 1.007 47 S CA 1.304 59.501 58.200 -0.005 0.000 0.965 47 S CB -0.436 62.764 63.200 0.001 0.000 0.773 47 S HN 0.459 nan 8.310 nan 0.000 0.504 48 E N 1.850 122.037 120.200 -0.021 0.000 2.347 48 E HA 0.199 4.558 4.350 0.016 0.000 0.196 48 E C 1.821 178.411 176.600 -0.016 0.000 1.008 48 E CA 0.866 57.255 56.400 -0.017 0.000 0.852 48 E CB -0.650 29.004 29.700 -0.076 0.000 0.783 48 E HN 0.624 nan 8.360 nan 0.000 0.505 49 A N 0.358 123.156 122.820 -0.037 0.000 1.930 49 A HA 0.233 4.563 4.320 0.016 0.000 0.217 49 A C 1.723 179.379 177.584 0.120 0.000 1.175 49 A CA 1.269 53.312 52.037 0.010 0.000 0.627 49 A CB -1.233 17.760 19.000 -0.010 0.000 0.815 49 A HN 0.492 nan 8.150 nan 0.000 0.443 50 G N -1.145 107.713 108.800 0.095 0.000 2.578 50 G HA2 -0.254 3.716 3.960 0.016 0.000 0.284 50 G HA3 -0.254 3.716 3.960 0.016 0.000 0.284 50 G C 0.045 175.042 174.900 0.161 0.000 1.283 50 G CA 0.110 45.288 45.100 0.131 0.000 0.944 50 G HN 1.161 nan 8.290 nan 0.000 0.558 51 F N 2.308 122.287 119.950 0.048 0.000 2.590 51 F HA 0.491 5.028 4.527 0.015 0.000 0.389 51 F C 0.834 176.667 175.800 0.054 0.000 1.049 51 F CA 0.933 58.958 58.000 0.041 0.000 1.199 51 F CB 0.452 39.470 39.000 0.031 0.000 1.058 51 F HN 0.465 nan 8.300 nan 0.000 0.556 52 T N 7.855 122.443 114.554 0.056 0.000 2.879 52 T HA 0.457 4.817 4.350 0.016 0.000 0.290 52 T C -0.551 174.199 174.700 0.085 0.000 0.993 52 T CA -0.624 61.553 62.100 0.128 0.000 0.975 52 T CB 1.107 70.012 68.868 0.062 0.000 0.981 52 T HN 0.411 nan 8.240 nan 0.000 0.439 53 L N 3.353 124.683 121.223 0.179 0.000 2.264 53 L HA 0.370 4.720 4.340 0.016 0.000 0.289 53 L C 1.606 178.539 176.870 0.105 0.000 1.044 53 L CA -0.527 54.406 54.840 0.154 0.000 0.807 53 L CB 1.153 43.331 42.059 0.198 0.000 1.192 53 L HN 0.843 nan 8.230 nan 0.000 0.425 54 T N -2.230 112.376 114.554 0.086 0.000 3.086 54 T HA 0.054 4.414 4.350 0.016 0.000 0.250 54 T C 0.333 175.092 174.700 0.099 0.000 1.074 54 T CA 0.105 62.255 62.100 0.084 0.000 0.988 54 T CB -0.299 68.605 68.868 0.059 0.000 0.988 54 T HN 0.628 nan 8.240 nan 0.000 0.530 55 H N 0.490 119.552 119.070 -0.012 0.000 3.059 55 H HA 0.450 5.016 4.556 0.017 0.000 0.302 55 H C -1.213 174.060 175.328 -0.092 0.000 1.264 55 H CA -0.466 55.542 56.048 -0.067 0.000 1.615 55 H CB 0.526 30.264 29.762 -0.040 0.000 1.795 55 H HN 0.015 nan 8.280 nan 0.000 0.556 56 E N 2.142 122.249 120.200 -0.156 0.000 2.445 56 E HA 0.398 4.758 4.350 0.016 0.000 0.273 56 E C -0.835 175.437 176.600 -0.546 0.000 0.961 56 E CA -0.864 55.453 56.400 -0.139 0.000 0.807 56 E CB 1.979 31.680 29.700 0.001 0.000 1.362 56 E HN 0.584 nan 8.360 nan 0.000 0.453 57 H N 0.578 119.590 119.070 -0.096 0.000 2.894 57 H HA 0.299 4.865 4.556 0.016 0.000 0.367 57 H C 0.993 176.255 175.328 -0.110 0.000 1.144 57 H CA -0.561 55.395 56.048 -0.153 0.000 1.180 57 H CB 1.782 31.384 29.762 -0.266 0.000 1.758 57 H HN 0.262 nan 8.280 nan 0.000 0.541 58 I N 0.495 121.123 120.570 0.096 0.000 2.193 58 I HA -0.112 4.068 4.170 0.016 0.000 0.240 58 I C 1.236 177.415 176.117 0.103 0.000 1.084 58 I CA 1.207 62.626 61.300 0.199 0.000 1.365 58 I CB -0.113 37.987 38.000 0.166 0.000 1.064 58 I HN 0.347 nan 8.210 nan 0.000 0.410 59 C N 1.297 120.596 119.300 -0.002 0.000 2.599 59 C HA 0.685 5.155 4.460 0.016 0.000 0.354 59 C C 0.423 175.330 174.990 -0.138 0.000 1.092 59 C CA -0.700 58.268 59.018 -0.084 0.000 1.280 59 C CB 0.190 27.825 27.740 -0.175 0.000 1.829 59 C HN 0.532 nan 8.230 nan 0.000 0.454 60 G N 4.262 112.924 108.800 -0.231 0.000 2.391 60 G HA2 0.513 4.483 3.960 0.016 0.000 0.305 60 G HA3 0.513 4.483 3.960 0.016 0.000 0.305 60 G C -0.004 174.864 174.900 -0.053 0.000 1.072 60 G CA 0.362 45.243 45.100 -0.365 0.000 1.016 60 G HN 0.985 nan 8.290 nan 0.000 0.418 61 S N 1.180 116.816 115.700 -0.107 0.000 3.359 61 S HA 0.832 5.312 4.470 0.016 0.000 0.323 61 S C -0.034 174.516 174.600 -0.083 0.000 1.143 61 S CA -0.444 57.735 58.200 -0.035 0.000 0.989 61 S CB 1.244 64.517 63.200 0.121 0.000 1.375 61 S HN 0.539 nan 8.310 nan 0.000 0.728 62 S N 0.502 116.168 115.700 -0.057 0.000 2.634 62 S HA 0.788 5.268 4.470 0.016 0.000 0.296 62 S C -0.633 173.957 174.600 -0.018 0.000 1.104 62 S CA -0.313 57.868 58.200 -0.032 0.000 0.920 62 S CB 1.445 64.618 63.200 -0.045 0.000 1.111 62 S HN 1.029 nan 8.310 nan 0.000 0.493 63 A N 0.441 123.155 122.820 -0.177 0.000 2.546 63 A HA 0.482 4.812 4.320 0.016 0.000 0.243 63 A C 1.499 179.066 177.584 -0.028 0.000 1.063 63 A CA 0.641 52.503 52.037 -0.291 0.000 0.757 63 A CB -1.287 17.224 19.000 -0.815 0.000 0.991 63 A HN 1.940 nan 8.150 nan 0.000 0.503 64 G N 1.344 110.169 108.800 0.041 0.000 2.225 64 G HA2 -0.365 3.605 3.960 0.016 0.000 0.254 64 G HA3 -0.365 3.605 3.960 0.016 0.000 0.254 64 G C 0.856 175.852 174.900 0.160 0.000 0.988 64 G CA 1.000 46.160 45.100 0.100 0.000 0.625 64 G HN 1.278 nan 8.290 nan 0.000 0.527 65 F N 0.859 120.851 119.950 0.071 0.000 2.098 65 F HA 0.255 4.769 4.527 -0.021 0.000 0.294 65 F C 2.456 178.395 175.800 0.232 0.000 1.107 65 F CA 2.021 60.105 58.000 0.142 0.000 1.234 65 F CB -0.290 38.768 39.000 0.098 0.000 1.002 65 F HN 0.191 nan 8.300 nan 0.000 0.472 66 L N 0.999 122.447 121.223 0.375 0.000 2.051 66 L HA -0.247 4.102 4.340 0.016 0.000 0.214 66 L C 2.365 179.315 176.870 0.133 0.000 1.076 66 L CA 1.786 56.777 54.840 0.252 0.000 0.758 66 L CB -0.820 41.287 42.059 0.080 0.000 0.890 66 L HN 0.005 nan 8.230 nan 0.000 0.433 67 R N -0.414 120.145 120.500 0.097 0.000 2.092 67 R HA 0.067 4.417 4.340 0.016 0.000 0.231 67 R C 2.127 178.460 176.300 0.056 0.000 1.119 67 R CA 1.266 57.409 56.100 0.072 0.000 0.970 67 R CB -1.200 29.140 30.300 0.067 0.000 0.864 67 R HN 0.550 nan 8.270 nan 0.000 0.440 68 A N -2.085 120.753 122.820 0.030 0.000 2.030 68 A HA -0.021 4.309 4.320 0.016 0.000 0.215 68 A C 0.487 178.087 177.584 0.026 0.000 1.164 68 A CA 0.508 52.546 52.037 0.002 0.000 0.697 68 A CB -0.019 18.970 19.000 -0.018 0.000 0.827 68 A HN 0.390 nan 8.150 nan 0.000 0.457 69 W N 0.747 121.875 121.300 -0.287 0.000 1.177 69 W HA 0.361 5.017 4.660 -0.006 0.000 0.309 69 W C -2.608 173.839 176.519 -0.119 0.000 0.863 69 W CA -2.055 55.104 57.345 -0.310 0.000 1.725 69 W CB 0.871 29.960 29.460 -0.617 0.000 1.770 69 W HN 0.115 nan 8.180 nan 0.000 0.479 70 P HA -0.179 nan 4.420 nan 0.000 0.222 70 P C 0.810 178.265 177.300 0.258 0.000 1.147 70 P CA 1.699 64.983 63.100 0.307 0.000 0.790 70 P CB 0.478 32.299 31.700 0.203 0.000 0.780 71 E N -0.982 119.332 120.200 0.191 0.000 2.338 71 E HA -0.105 4.255 4.350 0.016 0.000 0.197 71 E C 1.574 178.106 176.600 -0.114 0.000 1.007 71 E CA 0.440 56.906 56.400 0.109 0.000 0.849 71 E CB -1.121 28.710 29.700 0.219 0.000 0.774 71 E HN 0.229 nan 8.360 nan 0.000 0.506 72 F N -0.158 119.431 119.950 -0.602 0.000 2.202 72 F HA -0.166 4.386 4.527 0.041 0.000 0.301 72 F C 0.812 176.197 175.800 -0.693 0.000 1.082 72 F CA 1.141 58.586 58.000 -0.925 0.000 1.313 72 F CB 0.096 38.259 39.000 -1.395 0.000 1.024 72 F HN -0.027 nan 8.300 nan 0.000 0.495 73 F N -0.059 119.869 119.950 -0.037 0.000 2.668 73 F HA 0.389 4.917 4.527 0.002 0.000 0.297 73 F C 1.599 177.375 175.800 -0.040 0.000 1.124 73 F CA 0.345 58.340 58.000 -0.009 0.000 1.353 73 F CB 0.114 39.184 39.000 0.116 0.000 0.992 73 F HN 0.142 nan 8.300 nan 0.000 0.524 74 G N 0.685 109.492 108.800 0.012 0.000 4.655 74 G HA2 -0.292 3.678 3.960 0.016 0.000 0.220 74 G HA3 -0.292 3.678 3.960 0.016 0.000 0.220 74 G C 0.338 175.285 174.900 0.078 0.000 1.403 74 G CA 0.276 45.394 45.100 0.030 0.000 0.931 74 G HN 0.858 nan 8.290 nan 0.000 0.654 75 S N -1.440 114.334 115.700 0.123 0.000 2.611 75 S HA 0.688 5.168 4.470 0.016 0.000 0.268 75 S C 0.385 175.066 174.600 0.134 0.000 1.156 75 S CA 0.596 58.871 58.200 0.125 0.000 0.817 75 S CB 1.690 64.938 63.200 0.080 0.000 1.122 75 S HN 0.929 nan 8.310 nan 0.000 0.466 76 R N 1.008 121.574 120.500 0.109 0.000 2.073 76 R HA -0.068 4.282 4.340 0.016 0.000 0.234 76 R C 2.119 178.441 176.300 0.036 0.000 1.134 76 R CA 1.918 58.056 56.100 0.064 0.000 0.952 76 R CB -0.542 29.789 30.300 0.052 0.000 0.850 76 R HN 0.752 nan 8.270 nan 0.000 0.433 77 K N -0.209 120.214 120.400 0.038 0.000 2.074 77 K HA -0.173 4.157 4.320 0.016 0.000 0.209 77 K C 1.887 178.498 176.600 0.019 0.000 1.048 77 K CA 1.742 58.042 56.287 0.022 0.000 0.926 77 K CB -0.185 32.328 32.500 0.023 0.000 0.713 77 K HN 0.319 nan 8.250 nan 0.000 0.444 78 A N 0.660 123.503 122.820 0.038 0.000 1.898 78 A HA -0.114 4.215 4.320 0.016 0.000 0.216 78 A C 2.019 179.627 177.584 0.039 0.000 1.181 78 A CA 1.271 53.332 52.037 0.040 0.000 0.620 78 A CB -0.557 18.478 19.000 0.059 0.000 0.819 78 A HN 0.376 nan 8.150 nan 0.000 0.442 79 L N -0.209 121.045 121.223 0.053 0.000 2.046 79 L HA -0.024 4.326 4.340 0.016 0.000 0.208 79 L C 2.611 179.468 176.870 -0.022 0.000 1.077 79 L CA 2.192 57.053 54.840 0.034 0.000 0.747 79 L CB -0.720 41.327 42.059 -0.021 0.000 0.896 79 L HN 0.319 nan 8.230 nan 0.000 0.432 80 A N -0.734 122.067 122.820 -0.033 0.000 1.877 80 A HA -0.228 4.102 4.320 0.016 0.000 0.216 80 A C 2.194 179.725 177.584 -0.089 0.000 1.186 80 A CA 1.837 53.839 52.037 -0.059 0.000 0.620 80 A CB -0.686 18.291 19.000 -0.038 0.000 0.822 80 A HN 0.600 nan 8.150 nan 0.000 0.443 81 E N -0.602 119.562 120.200 -0.060 0.000 2.153 81 E HA -0.195 4.165 4.350 0.016 0.000 0.194 81 E C 2.083 178.619 176.600 -0.107 0.000 0.988 81 E CA 1.348 57.707 56.400 -0.068 0.000 0.811 81 E CB -0.082 29.599 29.700 -0.033 0.000 0.746 81 E HN 0.676 nan 8.360 nan 0.000 0.466 82 K N 0.702 121.042 120.400 -0.099 0.000 2.031 82 K HA -0.089 4.241 4.320 0.016 0.000 0.205 82 K C 2.150 178.496 176.600 -0.424 0.000 1.049 82 K CA 1.069 57.286 56.287 -0.118 0.000 0.939 82 K CB -0.085 32.428 32.500 0.022 0.000 0.717 82 K HN 0.070 nan 8.250 nan 0.000 0.438 83 A N 0.797 123.267 122.820 -0.584 0.000 1.908 83 A HA -0.117 4.213 4.320 0.016 0.000 0.218 83 A C 2.225 179.359 177.584 -0.751 0.000 1.181 83 A CA 1.707 53.023 52.037 -1.202 0.000 0.627 83 A CB -0.658 18.046 19.000 -0.493 0.000 0.818 83 A HN 0.191 nan 8.150 nan 0.000 0.445 84 V N -0.100 119.593 119.914 -0.369 0.000 2.358 84 V HA -0.243 3.887 4.120 0.016 0.000 0.246 84 V C 2.625 178.602 176.094 -0.195 0.000 1.047 84 V CA 2.077 64.244 62.300 -0.222 0.000 1.035 84 V CB -0.799 30.945 31.823 -0.131 0.000 0.658 84 V HN 0.517 nan 8.190 nan 0.000 0.452 85 R N 0.163 120.549 120.500 -0.191 0.000 2.080 85 R HA -0.149 4.201 4.340 0.016 0.000 0.236 85 R C 2.507 178.741 176.300 -0.110 0.000 1.137 85 R CA 1.725 57.753 56.100 -0.119 0.000 0.943 85 R CB -1.052 29.200 30.300 -0.079 0.000 0.846 85 R HN 0.583 nan 8.270 nan 0.000 0.431 86 G N 1.204 109.886 108.800 -0.196 0.000 2.446 86 G HA2 -0.249 3.721 3.960 0.016 0.000 0.217 86 G HA3 -0.249 3.721 3.960 0.016 0.000 0.217 86 G C 1.485 176.419 174.900 0.056 0.000 1.168 86 G CA 0.614 45.723 45.100 0.016 0.000 0.771 86 G HN 0.136 nan 8.290 nan 0.000 0.551 87 L N -0.331 120.858 121.223 -0.058 0.000 2.056 87 L HA -0.021 4.329 4.340 0.016 0.000 0.207 87 L C 3.205 180.067 176.870 -0.013 0.000 1.078 87 L CA 0.932 55.784 54.840 0.019 0.000 0.749 87 L CB -0.300 41.741 42.059 -0.029 0.000 0.901 87 L HN 0.157 nan 8.230 nan 0.000 0.433 88 R N -0.295 120.176 120.500 -0.048 0.000 2.096 88 R HA -0.141 4.209 4.340 0.016 0.000 0.235 88 R C 2.399 178.679 176.300 -0.035 0.000 1.127 88 R CA 1.197 57.270 56.100 -0.045 0.000 0.968 88 R CB -0.259 30.010 30.300 -0.051 0.000 0.861 88 R HN 0.366 nan 8.270 nan 0.000 0.440 89 R N 0.203 120.690 120.500 -0.021 0.000 2.090 89 R HA 0.002 4.352 4.340 0.016 0.000 0.228 89 R C 2.361 178.643 176.300 -0.031 0.000 1.110 89 R CA 1.121 57.208 56.100 -0.021 0.000 0.973 89 R CB -0.294 30.003 30.300 -0.005 0.000 0.869 89 R HN 0.183 nan 8.270 nan 0.000 0.440 90 A N 1.453 124.270 122.820 -0.005 0.000 1.908 90 A HA -0.224 4.106 4.320 0.016 0.000 0.218 90 A C 2.143 179.681 177.584 -0.076 0.000 1.181 90 A CA 1.539 53.559 52.037 -0.028 0.000 0.627 90 A CB -0.497 18.526 19.000 0.038 0.000 0.818 90 A HN 0.248 nan 8.150 nan 0.000 0.445 91 R N -0.338 120.129 120.500 -0.055 0.000 2.081 91 R HA -0.109 4.241 4.340 0.016 0.000 0.235 91 R C 2.249 178.497 176.300 -0.087 0.000 1.131 91 R CA 1.552 57.610 56.100 -0.071 0.000 0.960 91 R CB -0.451 29.815 30.300 -0.057 0.000 0.856 91 R HN 0.422 nan 8.270 nan 0.000 0.436 92 A N 0.514 123.290 122.820 -0.074 0.000 1.972 92 A HA -0.073 4.256 4.320 0.016 0.000 0.219 92 A C 2.196 179.721 177.584 -0.098 0.000 1.169 92 A CA 1.627 53.620 52.037 -0.073 0.000 0.635 92 A CB -0.613 18.353 19.000 -0.057 0.000 0.810 92 A HN 0.534 nan 8.150 nan 0.000 0.446 93 A N -2.196 120.547 122.820 -0.129 0.000 2.238 93 A HA 0.415 4.745 4.320 0.016 0.000 0.208 93 A C 1.720 179.136 177.584 -0.281 0.000 1.177 93 A CA 1.264 53.194 52.037 -0.178 0.000 0.804 93 A CB -0.711 18.181 19.000 -0.181 0.000 0.823 93 A HN 1.825 nan 8.150 nan 0.000 0.482 94 G N -1.953 106.687 108.800 -0.267 0.000 2.184 94 G HA2 -0.177 3.793 3.960 0.016 0.000 0.206 94 G HA3 -0.177 3.793 3.960 0.016 0.000 0.206 94 G C 0.157 174.804 174.900 -0.422 0.000 0.995 94 G CA -0.105 44.803 45.100 -0.320 0.000 0.651 94 G HN 0.714 nan 8.290 nan 0.000 0.511 95 V N 2.440 122.110 119.914 -0.407 0.000 2.493 95 V HA 0.230 4.360 4.120 0.016 0.000 0.292 95 V C 1.658 177.751 176.094 -0.001 0.000 1.016 95 V CA 0.383 62.580 62.300 -0.173 0.000 1.097 95 V CB 1.076 32.861 31.823 -0.064 0.000 0.947 95 V HN 0.360 nan 8.190 nan 0.000 0.479 96 R N 2.414 122.990 120.500 0.126 0.000 2.195 96 R HA 0.213 4.563 4.340 0.016 0.000 0.197 96 R C 0.332 176.716 176.300 0.140 0.000 0.990 96 R CA 0.411 56.573 56.100 0.104 0.000 1.048 96 R CB 0.430 30.833 30.300 0.171 0.000 0.997 96 R HN 0.666 nan 8.270 nan 0.000 0.502 97 T N 1.968 116.648 114.554 0.210 0.000 2.952 97 T HA 0.572 4.932 4.350 0.016 0.000 0.305 97 T C -0.289 174.513 174.700 0.169 0.000 1.064 97 T CA -0.650 61.580 62.100 0.216 0.000 1.008 97 T CB 2.280 71.285 68.868 0.229 0.000 1.078 97 T HN 0.158 nan 8.240 nan 0.000 0.459 98 I N -0.802 119.848 120.570 0.133 0.000 2.740 98 I HA 0.898 5.078 4.170 0.016 0.000 0.303 98 I C -1.161 174.994 176.117 0.063 0.000 1.044 98 I CA -1.333 60.030 61.300 0.106 0.000 1.064 98 I CB 1.964 40.028 38.000 0.106 0.000 1.249 98 I HN 0.284 nan 8.210 nan 0.000 0.433 99 V N 3.441 123.373 119.914 0.029 0.000 2.328 99 V HA 0.243 4.373 4.120 0.016 0.000 0.278 99 V C -0.408 175.621 176.094 -0.109 0.000 1.021 99 V CA -0.245 62.040 62.300 -0.024 0.000 0.838 99 V CB 0.933 32.751 31.823 -0.009 0.000 0.999 99 V HN 0.739 nan 8.190 nan 0.000 0.447 100 D N 4.540 124.872 120.400 -0.114 0.000 2.365 100 D HA 0.125 4.774 4.640 0.016 0.000 0.237 100 D C 0.734 176.876 176.300 -0.264 0.000 1.190 100 D CA -0.268 53.617 54.000 -0.192 0.000 0.867 100 D CB 1.788 42.534 40.800 -0.091 0.000 1.050 100 D HN 0.445 nan 8.370 nan 0.000 0.491 101 V N 1.580 121.202 119.914 -0.487 0.000 3.337 101 V HA 0.235 4.364 4.120 0.016 0.000 0.343 101 V C 0.429 176.344 176.094 -0.299 0.000 1.302 101 V CA -0.632 61.410 62.300 -0.430 0.000 1.268 101 V CB -0.889 30.551 31.823 -0.639 0.000 1.185 101 V HN 0.288 nan 8.190 nan 0.000 0.447 102 S N 2.686 118.273 115.700 -0.189 0.000 2.481 102 S HA 0.430 4.910 4.470 0.016 0.000 0.276 102 S C 0.840 175.406 174.600 -0.056 0.000 1.247 102 S CA 0.173 58.323 58.200 -0.084 0.000 1.053 102 S CB 0.787 63.975 63.200 -0.020 0.000 0.925 102 S HN 0.875 nan 8.310 nan 0.000 0.491 103 T N 0.534 115.073 114.554 -0.024 0.000 2.849 103 T HA 0.413 4.773 4.350 0.016 0.000 0.276 103 T C 0.983 175.792 174.700 0.183 0.000 0.971 103 T CA -0.826 61.342 62.100 0.113 0.000 0.949 103 T CB 0.161 69.157 68.868 0.213 0.000 1.093 103 T HN 0.364 nan 8.240 nan 0.000 0.545 104 F N 2.204 122.269 119.950 0.191 0.000 2.045 104 F HA -0.268 4.316 4.527 0.094 0.000 0.297 104 F C 2.199 178.116 175.800 0.194 0.000 1.114 104 F CA 2.715 60.853 58.000 0.231 0.000 1.207 104 F CB -0.576 38.652 39.000 0.379 0.000 0.964 104 F HN 0.780 nan 8.300 nan 0.000 0.486 105 D N -0.897 119.601 120.400 0.163 0.000 2.312 105 D HA -0.054 4.596 4.640 0.016 0.000 0.211 105 D C 1.950 178.312 176.300 0.104 0.000 0.964 105 D CA 1.143 55.173 54.000 0.050 0.000 0.877 105 D CB -1.241 39.748 40.800 0.314 0.000 0.924 105 D HN 0.421 nan 8.370 nan 0.000 0.515 106 G N -0.619 108.208 108.800 0.045 0.000 3.383 106 G HA2 0.366 4.336 3.960 0.016 0.000 0.251 106 G HA3 0.366 4.336 3.960 0.016 0.000 0.251 106 G C 1.145 175.923 174.900 -0.205 0.000 1.203 106 G CA -0.022 44.926 45.100 -0.253 0.000 0.852 106 G HN 0.582 nan 8.290 nan 0.000 0.531 107 G N -0.009 108.719 108.800 -0.120 0.000 2.143 107 G HA2 -0.292 3.678 3.960 0.016 0.000 0.249 107 G HA3 -0.292 3.678 3.960 0.016 0.000 0.249 107 G C 0.566 175.440 174.900 -0.042 0.000 0.981 107 G CA 0.144 45.200 45.100 -0.073 0.000 0.665 107 G HN 0.759 nan 8.290 nan 0.000 0.528 108 R N 0.754 121.235 120.500 -0.031 0.000 2.504 108 R HA 0.215 4.565 4.340 0.016 0.000 0.291 108 R C -1.023 175.297 176.300 0.033 0.000 0.974 108 R CA 0.750 56.854 56.100 0.007 0.000 1.077 108 R CB 0.230 30.555 30.300 0.041 0.000 0.926 108 R HN 0.130 nan 8.270 nan 0.000 0.407 109 D N 5.136 125.550 120.400 0.023 0.000 2.438 109 D HA 0.025 4.675 4.640 0.016 0.000 0.257 109 D C 0.561 176.881 176.300 0.033 0.000 1.148 109 D CA -0.381 53.640 54.000 0.035 0.000 0.902 109 D CB 1.497 42.307 40.800 0.017 0.000 1.062 109 D HN 0.347 nan 8.370 nan 0.000 0.518 110 V N 3.266 123.208 119.914 0.047 0.000 2.626 110 V HA -0.165 3.964 4.120 0.016 0.000 0.252 110 V C 1.810 177.923 176.094 0.031 0.000 1.067 110 V CA 2.024 64.346 62.300 0.037 0.000 1.081 110 V CB -0.095 31.755 31.823 0.045 0.000 0.686 110 V HN 0.492 nan 8.190 nan 0.000 0.468 111 S N 0.186 115.906 115.700 0.035 0.000 2.368 111 S HA -0.185 4.295 4.470 0.016 0.000 0.225 111 S C 1.764 176.374 174.600 0.017 0.000 1.030 111 S CA 1.796 60.013 58.200 0.028 0.000 0.999 111 S CB -0.459 62.761 63.200 0.032 0.000 0.844 111 S HN 0.531 nan 8.310 nan 0.000 0.459 112 L N 1.550 122.781 121.223 0.013 0.000 2.012 112 L HA -0.056 4.294 4.340 0.016 0.000 0.210 112 L C 1.910 178.783 176.870 0.005 0.000 1.073 112 L CA 1.589 56.429 54.840 0.001 0.000 0.748 112 L CB -0.821 41.231 42.059 -0.012 0.000 0.891 112 L HN 0.166 nan 8.230 nan 0.000 0.431 113 L N -0.202 121.029 121.223 0.013 0.000 2.042 113 L HA -0.154 4.196 4.340 0.016 0.000 0.210 113 L C 2.669 179.549 176.870 0.017 0.000 1.076 113 L CA 2.083 56.935 54.840 0.019 0.000 0.749 113 L CB -1.522 40.549 42.059 0.020 0.000 0.893 113 L HN 0.360 nan 8.230 nan 0.000 0.432 114 A N -1.179 121.651 122.820 0.017 0.000 1.898 114 A HA -0.224 4.106 4.320 0.016 0.000 0.216 114 A C 2.335 179.925 177.584 0.010 0.000 1.181 114 A CA 1.561 53.608 52.037 0.017 0.000 0.620 114 A CB -0.534 18.477 19.000 0.019 0.000 0.819 114 A HN 0.490 nan 8.150 nan 0.000 0.442 115 E N 0.223 120.426 120.200 0.005 0.000 2.038 115 E HA -0.182 4.178 4.350 0.016 0.000 0.195 115 E C 2.027 178.620 176.600 -0.013 0.000 1.000 115 E CA 2.314 58.712 56.400 -0.003 0.000 0.803 115 E CB -0.233 29.464 29.700 -0.004 0.000 0.750 115 E HN 0.535 nan 8.360 nan 0.000 0.448 116 V N -0.956 118.948 119.914 -0.017 0.000 2.548 116 V HA -0.131 3.999 4.120 0.016 0.000 0.249 116 V C 2.352 178.430 176.094 -0.026 0.000 1.055 116 V CA 1.948 64.227 62.300 -0.034 0.000 1.065 116 V CB -0.517 31.276 31.823 -0.050 0.000 0.681 116 V HN 0.250 nan 8.190 nan 0.000 0.462 117 S N 0.833 116.529 115.700 -0.006 0.000 2.370 117 S HA -0.219 4.261 4.470 0.016 0.000 0.226 117 S C 2.234 176.824 174.600 -0.017 0.000 1.033 117 S CA 1.911 60.110 58.200 -0.003 0.000 1.011 117 S CB -0.401 62.811 63.200 0.020 0.000 0.852 117 S HN 0.724 nan 8.310 nan 0.000 0.457 118 R N 0.710 121.204 120.500 -0.010 0.000 2.066 118 R HA 0.065 4.415 4.340 0.016 0.000 0.232 118 R C 2.713 178.999 176.300 -0.024 0.000 1.131 118 R CA 1.265 57.357 56.100 -0.012 0.000 0.955 118 R CB -0.751 29.547 30.300 -0.004 0.000 0.851 118 R HN 0.510 nan 8.270 nan 0.000 0.432 119 A N 1.322 124.126 122.820 -0.028 0.000 1.930 119 A HA -0.027 4.302 4.320 0.016 0.000 0.217 119 A C 2.247 179.804 177.584 -0.044 0.000 1.175 119 A CA 1.657 53.673 52.037 -0.035 0.000 0.627 119 A CB -0.338 18.639 19.000 -0.038 0.000 0.815 119 A HN 0.386 nan 8.150 nan 0.000 0.443 120 A N -1.762 121.028 122.820 -0.051 0.000 2.147 120 A HA 0.298 4.628 4.320 0.016 0.000 0.211 120 A C 0.846 178.392 177.584 -0.062 0.000 1.160 120 A CA 1.151 53.153 52.037 -0.058 0.000 0.781 120 A CB -0.119 18.844 19.000 -0.062 0.000 0.842 120 A HN 0.554 nan 8.150 nan 0.000 0.475 121 D N -1.212 119.148 120.400 -0.067 0.000 2.716 121 D HA -0.124 4.526 4.640 0.016 0.000 0.239 121 D C -0.802 175.407 176.300 -0.153 0.000 1.125 121 D CA 0.858 54.800 54.000 -0.097 0.000 0.681 121 D CB -1.671 39.081 40.800 -0.080 0.000 1.070 121 D HN 0.195 nan 8.370 nan 0.000 0.432 122 V N 1.638 121.471 119.914 -0.134 0.000 2.540 122 V HA 0.396 4.526 4.120 0.016 0.000 0.302 122 V C 0.456 176.475 176.094 -0.125 0.000 1.035 122 V CA -0.810 61.402 62.300 -0.146 0.000 0.873 122 V CB 1.812 33.610 31.823 -0.042 0.000 0.992 122 V HN 0.261 nan 8.190 nan 0.000 0.428 123 H N 4.316 123.404 119.070 0.030 0.000 2.732 123 H HA 0.507 5.073 4.556 0.016 0.000 0.351 123 H C -0.347 174.998 175.328 0.027 0.000 1.090 123 H CA 0.171 56.233 56.048 0.024 0.000 1.431 123 H CB 0.719 30.496 29.762 0.025 0.000 1.447 123 H HN 0.465 nan 8.280 nan 0.000 0.582 124 I N 3.146 123.799 120.570 0.138 0.000 2.466 124 I HA 0.181 4.361 4.170 0.016 0.000 0.289 124 I C -0.707 175.440 176.117 0.049 0.000 1.026 124 I CA -0.921 60.426 61.300 0.080 0.000 1.078 124 I CB 2.010 40.043 38.000 0.055 0.000 1.249 124 I HN 0.280 nan 8.210 nan 0.000 0.429 125 V N 5.482 125.410 119.914 0.024 0.000 2.407 125 V HA 0.559 4.689 4.120 0.016 0.000 0.278 125 V C 0.618 176.691 176.094 -0.035 0.000 1.037 125 V CA -0.366 61.927 62.300 -0.013 0.000 0.900 125 V CB 1.296 33.103 31.823 -0.027 0.000 0.983 125 V HN 0.850 nan 8.190 nan 0.000 0.459 126 A N 4.382 127.179 122.820 -0.040 0.000 2.264 126 A HA 0.935 5.264 4.320 0.016 0.000 0.304 126 A C 0.186 177.725 177.584 -0.074 0.000 1.100 126 A CA -0.091 51.917 52.037 -0.048 0.000 0.839 126 A CB 1.088 20.072 19.000 -0.026 0.000 1.121 126 A HN 1.214 nan 8.150 nan 0.000 0.496 127 A N -0.216 122.558 122.820 -0.077 0.000 2.330 127 A HA 0.782 5.112 4.320 0.016 0.000 0.329 127 A C 0.183 177.712 177.584 -0.092 0.000 1.135 127 A CA 0.003 51.979 52.037 -0.102 0.000 0.817 127 A CB 1.263 20.195 19.000 -0.114 0.000 1.269 127 A HN 1.073 nan 8.150 nan 0.000 0.469 128 T N -1.031 113.431 114.554 -0.153 0.000 2.819 128 T HA 0.778 5.138 4.350 0.016 0.000 0.271 128 T C 0.466 174.991 174.700 -0.291 0.000 0.986 128 T CA 0.914 62.897 62.100 -0.194 0.000 0.989 128 T CB 0.894 69.596 68.868 -0.275 0.000 1.396 128 T HN 2.639 nan 8.240 nan 0.000 0.597 129 G N -0.330 108.140 108.800 -0.549 0.000 2.466 129 G HA2 0.079 4.049 3.960 0.016 0.000 0.316 129 G HA3 0.079 4.049 3.960 0.016 0.000 0.316 129 G C -1.802 173.118 174.900 0.034 0.000 1.270 129 G CA -0.390 44.270 45.100 -0.734 0.000 0.982 129 G HN 0.852 nan 8.290 nan 0.000 0.506 130 L N -1.118 120.217 121.223 0.186 0.000 2.431 130 L HA 0.676 5.025 4.340 0.016 0.000 0.266 130 L C 0.007 177.100 176.870 0.372 0.000 0.978 130 L CA -0.743 54.344 54.840 0.412 0.000 0.822 130 L CB 2.231 44.618 42.059 0.547 0.000 1.310 130 L HN 0.865 nan 8.230 nan 0.000 0.409 131 W N 1.914 123.311 121.300 0.162 0.000 2.283 131 W HA 0.547 5.194 4.660 -0.022 0.000 0.604 131 W C 1.172 177.739 176.519 0.080 0.000 1.554 131 W CA 0.091 57.485 57.345 0.082 0.000 1.522 131 W CB 0.745 30.242 29.460 0.062 0.000 3.073 131 W HN 0.408 nan 8.180 nan 0.000 0.751 132 G N 0.529 108.877 108.800 -0.753 0.000 3.233 132 G HA2 0.038 4.008 3.960 0.016 0.000 0.227 132 G HA3 0.038 4.008 3.960 0.016 0.000 0.227 132 G C -0.570 174.082 174.900 -0.413 0.000 1.175 132 G CA 0.230 44.919 45.100 -0.686 0.000 0.781 132 G HN 0.245 nan 8.290 nan 0.000 0.542 133 D N 0.567 120.885 120.400 -0.135 0.000 2.938 133 D HA 0.240 4.890 4.640 0.016 0.000 0.369 133 D C -2.362 174.005 176.300 0.112 0.000 1.301 133 D CA -1.647 52.352 54.000 -0.002 0.000 0.805 133 D CB 0.935 41.774 40.800 0.064 0.000 1.161 133 D HN 0.079 nan 8.370 nan 0.000 0.474 134 P HA 0.229 nan 4.420 nan 0.000 0.271 134 P C -2.506 174.822 177.300 0.047 0.000 1.220 134 P CA -1.050 62.140 63.100 0.150 0.000 0.768 134 P CB 0.893 32.685 31.700 0.154 0.000 0.848 135 P HA 0.175 nan 4.420 nan 0.000 0.279 135 P C 1.256 178.537 177.300 -0.032 0.000 1.282 135 P CA -0.454 62.673 63.100 0.044 0.000 0.788 135 P CB 1.146 32.914 31.700 0.114 0.000 1.139 136 L N -0.060 121.139 121.223 -0.039 0.000 2.043 136 L HA -0.205 4.145 4.340 0.016 0.000 0.212 136 L C 2.615 179.436 176.870 -0.081 0.000 1.075 136 L CA 1.945 56.739 54.840 -0.076 0.000 0.752 136 L CB -0.924 41.107 42.059 -0.046 0.000 0.891 136 L HN 0.377 nan 8.230 nan 0.000 0.432 137 S N -1.022 114.654 115.700 -0.041 0.000 2.419 137 S HA -0.107 4.372 4.470 0.016 0.000 0.233 137 S C 1.883 176.425 174.600 -0.097 0.000 1.016 137 S CA 1.044 59.210 58.200 -0.058 0.000 0.974 137 S CB -0.029 63.148 63.200 -0.038 0.000 0.786 137 S HN 0.288 nan 8.310 nan 0.000 0.492 138 M N 0.791 120.340 119.600 -0.085 0.000 2.299 138 M HA 0.161 4.651 4.480 0.016 0.000 0.264 138 M C 2.036 178.226 176.300 -0.183 0.000 1.095 138 M CA 0.994 56.252 55.300 -0.071 0.000 1.165 138 M CB -1.074 31.557 32.600 0.052 0.000 1.349 138 M HN 0.179 nan 8.290 nan 0.000 0.446 139 R N 0.570 120.791 120.500 -0.465 0.000 2.170 139 R HA -0.088 4.262 4.340 0.016 0.000 0.242 139 R C 1.802 177.790 176.300 -0.520 0.000 1.145 139 R CA 1.015 56.519 56.100 -0.993 0.000 0.984 139 R CB -0.466 29.466 30.300 -0.613 0.000 0.869 139 R HN 0.372 nan 8.270 nan 0.000 0.455 140 L N 0.522 121.617 121.223 -0.212 0.000 2.592 140 L HA 0.081 4.431 4.340 0.016 0.000 0.227 140 L C 0.579 177.454 176.870 0.007 0.000 1.127 140 L CA -0.024 54.769 54.840 -0.079 0.000 0.884 140 L CB -0.080 41.940 42.059 -0.066 0.000 1.065 140 L HN -0.009 nan 8.230 nan 0.000 0.457 141 R N 0.640 121.182 120.500 0.071 0.000 2.528 141 R HA 0.321 4.670 4.340 0.016 0.000 0.271 141 R C 0.457 176.833 176.300 0.128 0.000 1.056 141 R CA -0.129 56.023 56.100 0.086 0.000 1.117 141 R CB 1.213 31.549 30.300 0.062 0.000 1.085 141 R HN 0.065 nan 8.270 nan 0.000 0.530 142 S N -0.787 114.946 115.700 0.056 0.000 2.669 142 S HA 0.072 4.552 4.470 0.016 0.000 0.270 142 S C 1.241 175.844 174.600 0.005 0.000 1.225 142 S CA -0.773 57.450 58.200 0.038 0.000 0.991 142 S CB 1.231 64.441 63.200 0.016 0.000 0.987 142 S HN 0.394 nan 8.310 nan 0.000 0.552 143 V N 1.042 120.949 119.914 -0.012 0.000 2.490 143 V HA -0.146 3.984 4.120 0.016 0.000 0.250 143 V C 2.196 178.259 176.094 -0.052 0.000 1.061 143 V CA 2.410 64.681 62.300 -0.047 0.000 1.064 143 V CB -1.114 30.692 31.823 -0.029 0.000 0.670 143 V HN 0.934 nan 8.190 nan 0.000 0.461 144 E N 0.057 120.241 120.200 -0.028 0.000 2.072 144 E HA -0.165 4.195 4.350 0.016 0.000 0.190 144 E C 2.145 178.723 176.600 -0.037 0.000 0.982 144 E CA 1.518 57.903 56.400 -0.025 0.000 0.803 144 E CB -0.221 29.474 29.700 -0.008 0.000 0.755 144 E HN 0.717 nan 8.360 nan 0.000 0.453 145 E N 0.452 120.633 120.200 -0.032 0.000 2.058 145 E HA -0.184 4.176 4.350 0.016 0.000 0.194 145 E C 2.081 178.635 176.600 -0.077 0.000 0.997 145 E CA 0.967 57.346 56.400 -0.034 0.000 0.801 145 E CB -0.178 29.508 29.700 -0.023 0.000 0.746 145 E HN 0.205 nan 8.360 nan 0.000 0.450 146 L N 0.726 121.861 121.223 -0.147 0.000 2.042 146 L HA -0.198 4.152 4.340 0.016 0.000 0.210 146 L C 2.575 179.101 176.870 -0.574 0.000 1.076 146 L CA 1.273 55.886 54.840 -0.378 0.000 0.749 146 L CB -0.737 41.069 42.059 -0.422 0.000 0.893 146 L HN 0.217 nan 8.230 nan 0.000 0.432 147 T N -1.197 113.173 114.554 -0.307 0.000 2.684 147 T HA -0.221 4.139 4.350 0.016 0.000 0.267 147 T C 1.916 176.563 174.700 -0.087 0.000 1.036 147 T CA 1.130 63.129 62.100 -0.169 0.000 1.148 147 T CB -0.183 68.653 68.868 -0.054 0.000 0.863 147 T HN 0.271 nan 8.240 nan 0.000 0.436 148 Q N 0.132 119.909 119.800 -0.039 0.000 2.135 148 Q HA -0.047 4.303 4.340 0.016 0.000 0.204 148 Q C 2.049 178.094 176.000 0.076 0.000 0.981 148 Q CA 1.186 57.007 55.803 0.031 0.000 0.856 148 Q CB -0.654 28.112 28.738 0.047 0.000 0.902 148 Q HN 0.595 nan 8.270 nan 0.000 0.425 149 F N 0.492 120.377 119.950 -0.109 0.000 2.146 149 F HA -0.166 4.378 4.527 0.030 0.000 0.298 149 F C 1.689 177.555 175.800 0.110 0.000 1.096 149 F CA 0.872 58.843 58.000 -0.049 0.000 1.275 149 F CB -0.296 38.628 39.000 -0.127 0.000 1.008 149 F HN -0.083 nan 8.300 nan 0.000 0.480 150 F N 0.645 120.483 119.950 -0.187 0.000 2.134 150 F HA -0.129 4.401 4.527 0.006 0.000 0.299 150 F C 2.380 178.030 175.800 -0.249 0.000 1.097 150 F CA 0.891 58.715 58.000 -0.292 0.000 1.264 150 F CB -1.639 37.299 39.000 -0.102 0.000 1.001 150 F HN -0.006 nan 8.300 nan 0.000 0.479 151 L N -0.340 120.900 121.223 0.029 0.000 2.042 151 L HA -0.245 4.105 4.340 0.016 0.000 0.210 151 L C 2.772 179.550 176.870 -0.153 0.000 1.076 151 L CA 1.500 56.297 54.840 -0.071 0.000 0.749 151 L CB -0.628 41.407 42.059 -0.041 0.000 0.893 151 L HN 0.080 nan 8.230 nan 0.000 0.432 152 R N 0.573 121.041 120.500 -0.053 0.000 2.094 152 R HA -0.213 4.137 4.340 0.016 0.000 0.239 152 R C 2.063 178.322 176.300 -0.067 0.000 1.137 152 R CA 2.007 58.144 56.100 0.061 0.000 0.943 152 R CB -0.221 30.153 30.300 0.123 0.000 0.850 152 R HN 0.460 nan 8.270 nan 0.000 0.433 153 E N -0.066 120.019 120.200 -0.192 0.000 2.204 153 E HA -0.167 4.193 4.350 0.016 0.000 0.194 153 E C 2.060 178.569 176.600 -0.152 0.000 0.989 153 E CA 1.230 57.519 56.400 -0.184 0.000 0.824 153 E CB -0.048 29.465 29.700 -0.311 0.000 0.756 153 E HN 0.481 nan 8.360 nan 0.000 0.477 154 I N 0.629 121.091 120.570 -0.179 0.000 2.333 154 I HA -0.218 3.961 4.170 0.016 0.000 0.246 154 I C 2.302 178.288 176.117 -0.218 0.000 1.106 154 I CA 1.089 62.282 61.300 -0.178 0.000 1.411 154 I CB -0.003 37.895 38.000 -0.169 0.000 1.082 154 I HN 0.004 nan 8.210 nan 0.000 0.420 155 Q N -1.022 118.560 119.800 -0.363 0.000 2.349 155 Q HA 0.052 4.402 4.340 0.016 0.000 0.209 155 Q C 1.299 176.998 176.000 -0.501 0.000 0.920 155 Q CA 0.927 56.383 55.803 -0.579 0.000 0.901 155 Q CB 0.425 28.552 28.738 -1.019 0.000 1.021 155 Q HN 0.555 nan 8.270 nan 0.000 0.519 156 Y N -1.086 119.198 120.300 -0.026 0.000 2.452 156 Y HA 0.430 4.988 4.550 0.014 0.000 0.262 156 Y C 0.833 176.727 175.900 -0.011 0.000 1.089 156 Y CA -0.141 57.950 58.100 -0.014 0.000 1.262 156 Y CB 1.733 40.189 38.460 -0.007 0.000 1.236 156 Y HN 0.053 nan 8.280 nan 0.000 0.512 157 G N 0.889 109.742 108.800 0.088 0.000 2.335 157 G HA2 0.046 4.016 3.960 0.016 0.000 0.592 157 G HA3 0.046 4.016 3.960 0.016 0.000 0.592 157 G C -1.528 173.402 174.900 0.049 0.000 1.442 157 G CA -1.200 43.932 45.100 0.054 0.000 0.976 157 G HN 0.016 nan 8.290 nan 0.000 0.652 158 I N 2.058 122.653 120.570 0.041 0.000 2.365 158 I HA 0.377 4.557 4.170 0.016 0.000 0.291 158 I C 1.117 177.289 176.117 0.092 0.000 1.004 158 I CA 0.117 61.454 61.300 0.062 0.000 1.311 158 I CB 1.040 39.073 38.000 0.055 0.000 1.401 158 I HN 0.976 nan 8.210 nan 0.000 0.491 159 E N 3.470 123.746 120.200 0.126 0.000 3.333 159 E HA -0.328 4.032 4.350 0.016 0.000 0.342 159 E C 0.039 176.695 176.600 0.094 0.000 1.501 159 E CA 1.757 58.233 56.400 0.126 0.000 1.770 159 E CB -0.471 29.306 29.700 0.128 0.000 1.817 159 E HN 0.928 nan 8.360 nan 0.000 0.485 160 D N 0.149 120.597 120.400 0.079 0.000 2.424 160 D HA 0.030 4.679 4.640 0.016 0.000 0.220 160 D C 1.076 177.408 176.300 0.053 0.000 1.150 160 D CA 0.971 55.008 54.000 0.062 0.000 0.831 160 D CB -0.145 40.687 40.800 0.053 0.000 0.981 160 D HN 0.416 nan 8.370 nan 0.000 0.500 161 T N -4.329 110.259 114.554 0.056 0.000 3.057 161 T HA 0.288 4.648 4.350 0.016 0.000 0.254 161 T C 1.872 176.596 174.700 0.040 0.000 1.094 161 T CA 0.635 62.763 62.100 0.046 0.000 1.088 161 T CB -0.208 68.688 68.868 0.046 0.000 0.934 161 T HN 0.298 nan 8.240 nan 0.000 0.497 162 G N 1.526 110.354 108.800 0.046 0.000 2.189 162 G HA2 -0.247 3.723 3.960 0.016 0.000 0.267 162 G HA3 -0.247 3.723 3.960 0.016 0.000 0.267 162 G C 0.091 175.009 174.900 0.030 0.000 0.975 162 G CA 0.293 45.419 45.100 0.043 0.000 0.644 162 G HN 0.671 nan 8.290 nan 0.000 0.537 163 I N 1.417 122.004 120.570 0.027 0.000 2.436 163 I HA 0.270 4.450 4.170 0.016 0.000 0.289 163 I C 1.009 177.126 176.117 0.001 0.000 1.083 163 I CA -0.274 61.034 61.300 0.014 0.000 1.372 163 I CB 0.564 38.575 38.000 0.018 0.000 1.408 163 I HN 0.068 nan 8.210 nan 0.000 0.516 164 R N 5.278 125.768 120.500 -0.017 0.000 2.312 164 R HA 0.618 4.968 4.340 0.016 0.000 0.311 164 R C -0.089 176.174 176.300 -0.061 0.000 1.004 164 R CA -0.675 55.398 56.100 -0.045 0.000 0.902 164 R CB 1.382 31.647 30.300 -0.059 0.000 1.073 164 R HN 0.706 nan 8.270 nan 0.000 0.457 165 A N 1.477 124.249 122.820 -0.081 0.000 2.445 165 A HA 0.316 4.646 4.320 0.016 0.000 0.242 165 A C 1.048 178.566 177.584 -0.110 0.000 1.075 165 A CA 0.127 52.107 52.037 -0.095 0.000 0.777 165 A CB 0.324 19.252 19.000 -0.120 0.000 1.013 165 A HN 0.940 nan 8.150 nan 0.000 0.493 166 G N 0.313 109.046 108.800 -0.111 0.000 3.453 166 G HA2 0.466 4.435 3.960 0.016 0.000 0.263 166 G HA3 0.466 4.435 3.960 0.016 0.000 0.263 166 G C -0.048 174.752 174.900 -0.167 0.000 1.060 166 G CA 0.322 45.344 45.100 -0.130 0.000 0.793 166 G HN 0.736 nan 8.290 nan 0.000 0.532 167 I N -0.649 119.820 120.570 -0.169 0.000 2.947 167 I HA 0.519 4.699 4.170 0.016 0.000 0.301 167 I C -1.530 174.471 176.117 -0.193 0.000 1.453 167 I CA -1.087 60.094 61.300 -0.197 0.000 0.984 167 I CB 2.317 40.222 38.000 -0.159 0.000 1.333 167 I HN -0.103 nan 8.210 nan 0.000 0.475 171 A N 0.949 123.870 122.820 0.167 0.000 2.520 171 A HA 1.038 5.367 4.320 0.016 0.000 0.298 171 A C -0.360 177.277 177.584 0.088 0.000 1.051 171 A CA -0.017 52.106 52.037 0.143 0.000 0.690 171 A CB 1.825 20.812 19.000 -0.022 0.000 1.281 171 A HN 2.504 nan 8.150 nan 0.000 0.402 172 T N -1.522 113.113 114.554 0.135 0.000 2.906 172 T HA 0.804 5.164 4.350 0.016 0.000 0.295 172 T C -0.554 174.239 174.700 0.155 0.000 1.075 172 T CA -0.620 61.532 62.100 0.085 0.000 1.005 172 T CB 1.918 70.811 68.868 0.041 0.000 1.136 172 T HN 0.588 nan 8.240 nan 0.000 0.498 173 T N 1.641 116.245 114.554 0.083 0.000 3.209 173 T HA 0.684 5.044 4.350 0.016 0.000 0.366 173 T C 0.507 175.233 174.700 0.044 0.000 1.293 173 T CA 0.238 62.399 62.100 0.102 0.000 1.417 173 T CB 0.007 68.931 68.868 0.094 0.000 1.013 173 T HN 1.536 nan 8.240 nan 0.000 0.572 174 G N 3.103 111.922 108.800 0.030 0.000 2.545 174 G HA2 -0.147 3.822 3.960 0.016 0.000 0.216 174 G HA3 -0.147 3.822 3.960 0.016 0.000 0.216 174 G C -0.927 173.973 174.900 -0.001 0.000 1.314 174 G CA -1.093 44.009 45.100 0.003 0.000 0.906 174 G HN 0.549 nan 8.290 nan 0.000 0.563 175 K N 0.673 121.068 120.400 -0.009 0.000 2.436 175 K HA 0.520 4.850 4.320 0.016 0.000 0.275 175 K C 0.917 177.512 176.600 -0.008 0.000 0.999 175 K CA 0.468 56.747 56.287 -0.013 0.000 0.980 175 K CB 0.625 33.117 32.500 -0.013 0.000 0.919 175 K HN 1.379 nan 8.250 nan 0.000 0.484 176 A N 2.606 125.415 122.820 -0.018 0.000 2.488 176 A HA 0.149 4.479 4.320 0.016 0.000 0.249 176 A C 0.777 178.361 177.584 0.001 0.000 1.083 176 A CA -0.137 51.891 52.037 -0.015 0.000 0.768 176 A CB -0.326 18.649 19.000 -0.042 0.000 1.017 176 A HN 0.746 nan 8.150 nan 0.000 0.496 177 T N 0.979 115.546 114.554 0.023 0.000 2.766 177 T HA 0.334 4.694 4.350 0.016 0.000 0.295 177 T C -1.829 172.901 174.700 0.049 0.000 1.024 177 T CA -0.983 61.145 62.100 0.045 0.000 1.018 177 T CB 0.277 69.195 68.868 0.082 0.000 1.002 177 T HN 0.332 nan 8.240 nan 0.000 0.532 178 P HA -0.020 nan 4.420 nan 0.000 0.215 178 P C 1.229 178.578 177.300 0.082 0.000 1.153 178 P CA 0.622 63.759 63.100 0.062 0.000 0.853 178 P CB -0.134 31.609 31.700 0.070 0.000 0.788 179 F N 0.695 120.652 119.950 0.012 0.000 2.134 179 F HA -0.177 4.364 4.527 0.023 0.000 0.299 179 F C 2.108 177.931 175.800 0.039 0.000 1.097 179 F CA 1.620 59.634 58.000 0.024 0.000 1.264 179 F CB -0.899 38.114 39.000 0.023 0.000 1.001 179 F HN -0.104 nan 8.300 nan 0.000 0.479 180 Q N 0.061 119.835 119.800 -0.043 0.000 2.124 180 Q HA -0.221 4.129 4.340 0.016 0.000 0.202 180 Q C 2.097 178.017 176.000 -0.132 0.000 0.977 180 Q CA 1.887 57.627 55.803 -0.105 0.000 0.850 180 Q CB -0.337 28.405 28.738 0.006 0.000 0.901 180 Q HN 0.567 nan 8.270 nan 0.000 0.429 181 E N 0.597 120.739 120.200 -0.096 0.000 2.070 181 E HA -0.209 4.151 4.350 0.016 0.000 0.197 181 E C 2.048 178.586 176.600 -0.104 0.000 1.004 181 E CA 1.039 57.386 56.400 -0.090 0.000 0.805 181 E CB -0.149 29.519 29.700 -0.054 0.000 0.744 181 E HN 0.354 nan 8.360 nan 0.000 0.451 182 L N 0.474 121.598 121.223 -0.164 0.000 2.017 182 L HA -0.184 4.166 4.340 0.016 0.000 0.208 182 L C 2.554 179.313 176.870 -0.183 0.000 1.073 182 L CA 0.826 55.559 54.840 -0.178 0.000 0.745 182 L CB -0.603 41.314 42.059 -0.237 0.000 0.894 182 L HN 0.068 nan 8.230 nan 0.000 0.432 183 V N -0.006 119.719 119.914 -0.314 0.000 2.332 183 V HA -0.290 3.840 4.120 0.016 0.000 0.248 183 V C 2.442 178.624 176.094 0.146 0.000 1.055 183 V CA 1.595 63.853 62.300 -0.071 0.000 1.038 183 V CB -0.408 31.346 31.823 -0.114 0.000 0.651 183 V HN 0.262 nan 8.190 nan 0.000 0.450 184 L N -0.509 120.755 121.223 0.067 0.000 2.141 184 L HA -0.122 4.228 4.340 0.016 0.000 0.209 184 L C 2.362 179.367 176.870 0.225 0.000 1.094 184 L CA 1.811 56.750 54.840 0.165 0.000 0.763 184 L CB -0.685 41.316 42.059 -0.096 0.000 0.908 184 L HN 0.257 nan 8.230 nan 0.000 0.437 185 K N -0.951 119.512 120.400 0.106 0.000 2.062 185 K HA -0.035 4.295 4.320 0.016 0.000 0.205 185 K C 2.156 178.837 176.600 0.134 0.000 1.051 185 K CA 1.166 57.518 56.287 0.108 0.000 0.941 185 K CB -0.264 32.260 32.500 0.039 0.000 0.719 185 K HN 0.292 nan 8.250 nan 0.000 0.440 186 A N 1.471 124.368 122.820 0.129 0.000 1.930 186 A HA -0.046 4.284 4.320 0.016 0.000 0.217 186 A C 2.339 180.120 177.584 0.329 0.000 1.175 186 A CA 1.600 53.718 52.037 0.134 0.000 0.627 186 A CB -0.542 18.417 19.000 -0.069 0.000 0.815 186 A HN 0.308 nan 8.150 nan 0.000 0.443 187 A N 0.031 123.106 122.820 0.424 0.000 1.902 187 A HA 0.150 4.480 4.320 0.016 0.000 0.217 187 A C 2.488 180.165 177.584 0.155 0.000 1.181 187 A CA 2.050 54.263 52.037 0.292 0.000 0.623 187 A CB -0.967 18.162 19.000 0.215 0.000 0.818 187 A HN 1.012 nan 8.150 nan 0.000 0.443 188 A N -0.294 122.646 122.820 0.199 0.000 1.898 188 A HA -0.135 4.195 4.320 0.016 0.000 0.216 188 A C 2.245 179.875 177.584 0.077 0.000 1.181 188 A CA 1.526 53.639 52.037 0.127 0.000 0.620 188 A CB -0.408 18.743 19.000 0.253 0.000 0.819 188 A HN 0.551 nan 8.150 nan 0.000 0.442 189 R N -0.522 120.037 120.500 0.097 0.000 2.075 189 R HA -0.002 4.348 4.340 0.016 0.000 0.232 189 R C 2.486 178.813 176.300 0.045 0.000 1.126 189 R CA 1.151 57.287 56.100 0.061 0.000 0.963 189 R CB -0.445 29.890 30.300 0.057 0.000 0.858 189 R HN 0.491 nan 8.270 nan 0.000 0.435 190 A N 0.299 123.165 122.820 0.077 0.000 1.902 190 A HA -0.193 4.137 4.320 0.016 0.000 0.217 190 A C 2.173 179.748 177.584 -0.015 0.000 1.181 190 A CA 1.918 53.984 52.037 0.049 0.000 0.623 190 A CB -0.616 18.459 19.000 0.125 0.000 0.818 190 A HN 0.320 nan 8.150 nan 0.000 0.443 191 S N -0.673 115.009 115.700 -0.031 0.000 2.383 191 S HA -0.045 4.435 4.470 0.016 0.000 0.227 191 S C 1.929 176.485 174.600 -0.073 0.000 1.026 191 S CA 1.187 59.335 58.200 -0.087 0.000 0.981 191 S CB -0.470 62.653 63.200 -0.127 0.000 0.818 191 S HN 0.479 nan 8.310 nan 0.000 0.472 192 L N 1.002 122.200 121.223 -0.043 0.000 2.083 192 L HA -0.070 4.279 4.340 0.016 0.000 0.209 192 L C 2.912 179.761 176.870 -0.035 0.000 1.083 192 L CA 1.280 56.099 54.840 -0.034 0.000 0.752 192 L CB -0.587 41.466 42.059 -0.011 0.000 0.899 192 L HN 0.438 nan 8.230 nan 0.000 0.433 193 A N -0.417 122.384 122.820 -0.031 0.000 1.897 193 A HA -0.174 4.156 4.320 0.016 0.000 0.215 193 A C 2.361 179.913 177.584 -0.053 0.000 1.181 193 A CA 2.136 54.153 52.037 -0.034 0.000 0.620 193 A CB -0.667 18.317 19.000 -0.027 0.000 0.821 193 A HN 0.497 nan 8.150 nan 0.000 0.443 194 T N -5.774 108.738 114.554 -0.070 0.000 3.023 194 T HA 0.423 4.783 4.350 0.016 0.000 0.249 194 T C 1.488 176.130 174.700 -0.097 0.000 1.050 194 T CA 1.165 63.211 62.100 -0.090 0.000 1.088 194 T CB 0.314 69.115 68.868 -0.111 0.000 0.946 194 T HN 1.703 nan 8.240 nan 0.000 0.480 195 G N 1.441 110.180 108.800 -0.102 0.000 2.175 195 G HA2 -0.219 3.751 3.960 0.016 0.000 0.244 195 G HA3 -0.219 3.751 3.960 0.016 0.000 0.244 195 G C 0.198 175.003 174.900 -0.159 0.000 0.982 195 G CA 0.136 45.167 45.100 -0.116 0.000 0.641 195 G HN 1.531 nan 8.290 nan 0.000 0.527 196 V N -0.816 118.996 119.914 -0.170 0.000 2.686 196 V HA 0.727 4.857 4.120 0.016 0.000 0.295 196 V C -1.059 174.864 176.094 -0.285 0.000 1.055 196 V CA -1.612 60.554 62.300 -0.224 0.000 1.050 196 V CB 1.194 32.897 31.823 -0.199 0.000 0.984 196 V HN 0.204 nan 8.190 nan 0.000 0.482 197 P HA 0.332 nan 4.420 nan 0.000 0.274 197 P C -0.709 176.367 177.300 -0.372 0.000 1.256 197 P CA -0.311 62.460 63.100 -0.548 0.000 0.795 197 P CB 1.196 32.097 31.700 -1.331 0.000 1.038 198 V N 0.078 119.838 119.914 -0.256 0.000 2.628 198 V HA 0.556 4.686 4.120 0.016 0.000 0.306 198 V C 0.395 176.523 176.094 0.055 0.000 1.045 198 V CA -0.225 61.980 62.300 -0.159 0.000 0.905 198 V CB 1.675 33.294 31.823 -0.340 0.000 0.997 198 V HN 0.668 nan 8.190 nan 0.000 0.436 199 T N 2.460 117.066 114.554 0.087 0.000 2.893 199 T HA 0.690 5.050 4.350 0.016 0.000 0.293 199 T C -0.472 174.309 174.700 0.136 0.000 1.027 199 T CA -0.172 62.028 62.100 0.166 0.000 0.988 199 T CB 1.599 70.584 68.868 0.195 0.000 1.043 199 T HN 1.047 nan 8.240 nan 0.000 0.461 200 T N 1.085 115.723 114.554 0.141 0.000 2.908 200 T HA 0.571 4.931 4.350 0.016 0.000 0.290 200 T C -0.692 174.062 174.700 0.090 0.000 1.034 200 T CA -0.742 61.456 62.100 0.163 0.000 1.010 200 T CB 1.275 70.267 68.868 0.207 0.000 1.068 200 T HN 0.764 nan 8.240 nan 0.000 0.481 201 H N 1.052 120.148 119.070 0.043 0.000 2.473 201 H HA 0.619 5.189 4.556 0.024 0.000 0.327 201 H C 0.097 175.446 175.328 0.035 0.000 1.105 201 H CA -0.207 55.823 56.048 -0.030 0.000 1.280 201 H CB 1.070 30.958 29.762 0.210 0.000 1.450 201 H HN 1.021 nan 8.280 nan 0.000 0.492 202 T N 1.792 116.254 114.554 -0.153 0.000 2.916 202 T HA 0.653 5.013 4.350 0.016 0.000 0.292 202 T C -0.442 174.211 174.700 -0.080 0.000 1.064 202 T CA -0.853 61.242 62.100 -0.008 0.000 1.011 202 T CB 1.481 70.371 68.868 0.038 0.000 1.152 202 T HN 0.747 nan 8.240 nan 0.000 0.510 203 A N 1.052 123.883 122.820 0.019 0.000 2.506 203 A HA 0.691 5.021 4.320 0.016 0.000 0.320 203 A C 1.542 179.114 177.584 -0.020 0.000 1.424 203 A CA -0.236 51.805 52.037 0.007 0.000 1.044 203 A CB -0.685 18.331 19.000 0.027 0.000 1.140 203 A HN 1.323 nan 8.150 nan 0.000 0.538 204 A N 2.220 125.037 122.820 -0.006 0.000 2.015 204 A HA -0.063 4.267 4.320 0.016 0.000 0.219 204 A C 2.401 179.873 177.584 -0.186 0.000 1.163 204 A CA 1.938 53.952 52.037 -0.038 0.000 0.646 204 A CB -0.681 18.369 19.000 0.083 0.000 0.806 204 A HN 1.489 nan 8.150 nan 0.000 0.448 205 S N -0.633 115.003 115.700 -0.107 0.000 2.419 205 S HA -0.189 4.291 4.470 0.016 0.000 0.235 205 S C 1.500 176.004 174.600 -0.160 0.000 1.019 205 S CA 1.384 59.512 58.200 -0.120 0.000 0.982 205 S CB -0.309 62.856 63.200 -0.058 0.000 0.789 205 S HN 0.609 nan 8.310 nan 0.000 0.490 206 Q N 0.512 120.222 119.800 -0.150 0.000 2.280 206 Q HA 0.261 4.610 4.340 0.016 0.000 0.201 206 Q C -0.260 175.627 176.000 -0.189 0.000 0.890 206 Q CA -0.108 55.616 55.803 -0.131 0.000 0.947 206 Q CB 0.111 28.808 28.738 -0.067 0.000 1.081 206 Q HN 0.658 nan 8.270 nan 0.000 0.502 207 R N 0.678 120.951 120.500 -0.379 0.000 3.516 207 R HA -0.182 4.168 4.340 0.016 0.000 0.271 207 R C -0.101 176.154 176.300 -0.074 0.000 1.098 207 R CA 0.590 56.372 56.100 -0.529 0.000 0.732 207 R CB -1.600 28.446 30.300 -0.423 0.000 1.152 207 R HN 0.172 nan 8.270 nan 0.000 0.455 208 D N -0.068 120.318 120.400 -0.022 0.000 2.221 208 D HA -0.096 4.553 4.640 0.016 0.000 0.204 208 D C 2.070 178.403 176.300 0.055 0.000 0.982 208 D CA 1.680 55.693 54.000 0.022 0.000 0.857 208 D CB -0.280 40.537 40.800 0.029 0.000 0.934 208 D HN 0.605 nan 8.370 nan 0.000 0.475 209 G N 0.697 109.605 108.800 0.180 0.000 2.462 209 G HA2 -0.274 3.696 3.960 0.016 0.000 0.220 209 G HA3 -0.274 3.696 3.960 0.016 0.000 0.220 209 G C 1.438 176.303 174.900 -0.058 0.000 1.121 209 G CA 0.541 45.666 45.100 0.042 0.000 0.758 209 G HN 0.321 nan 8.290 nan 0.000 0.559 210 E N -0.256 119.984 120.200 0.066 0.000 2.047 210 E HA -0.168 4.191 4.350 0.016 0.000 0.191 210 E C 2.399 178.966 176.600 -0.055 0.000 0.987 210 E CA 1.070 57.469 56.400 -0.001 0.000 0.799 210 E CB -0.180 29.559 29.700 0.065 0.000 0.752 210 E HN 0.587 nan 8.360 nan 0.000 0.449 211 Q N 0.920 120.688 119.800 -0.054 0.000 2.079 211 Q HA -0.199 4.151 4.340 0.016 0.000 0.200 211 Q C 2.178 178.072 176.000 -0.177 0.000 0.974 211 Q CA 1.189 56.938 55.803 -0.090 0.000 0.840 211 Q CB 0.146 28.839 28.738 -0.075 0.000 0.898 211 Q HN 0.293 nan 8.270 nan 0.000 0.430 212 Q N -0.006 119.664 119.800 -0.216 0.000 2.030 212 Q HA -0.213 4.137 4.340 0.016 0.000 0.204 212 Q C 2.162 177.866 176.000 -0.492 0.000 0.986 212 Q CA 1.572 57.111 55.803 -0.441 0.000 0.843 212 Q CB -0.321 28.252 28.738 -0.274 0.000 0.904 212 Q HN 0.489 nan 8.270 nan 0.000 0.420 213 A N 1.308 123.985 122.820 -0.239 0.000 1.892 213 A HA -0.242 4.088 4.320 0.016 0.000 0.218 213 A C 2.353 179.968 177.584 0.053 0.000 1.188 213 A CA 1.968 53.961 52.037 -0.073 0.000 0.631 213 A CB -1.042 17.719 19.000 -0.400 0.000 0.822 213 A HN 0.446 nan 8.150 nan 0.000 0.447 214 A N -0.134 122.663 122.820 -0.037 0.000 1.883 214 A HA -0.144 4.186 4.320 0.016 0.000 0.217 214 A C 2.157 179.731 177.584 -0.017 0.000 1.186 214 A CA 1.692 53.726 52.037 -0.005 0.000 0.624 214 A CB -0.674 18.308 19.000 -0.029 0.000 0.822 214 A HN 0.537 nan 8.150 nan 0.000 0.444 215 I N -1.641 118.854 120.570 -0.125 0.000 2.142 215 I HA -0.254 3.926 4.170 0.016 0.000 0.240 215 I C 2.310 178.423 176.117 -0.006 0.000 1.078 215 I CA 1.436 62.655 61.300 -0.135 0.000 1.343 215 I CB -0.532 37.300 38.000 -0.279 0.000 1.046 215 I HN 0.283 nan 8.210 nan 0.000 0.405 216 F N 1.371 121.364 119.950 0.072 0.000 2.126 216 F HA -0.218 4.317 4.527 0.014 0.000 0.299 216 F C 2.560 178.412 175.800 0.087 0.000 1.096 216 F CA 1.371 59.427 58.000 0.094 0.000 1.255 216 F CB -1.075 38.017 39.000 0.154 0.000 0.997 216 F HN 0.134 nan 8.300 nan 0.000 0.479 217 E N -0.156 120.216 120.200 0.287 0.000 2.153 217 E HA -0.172 4.188 4.350 0.016 0.000 0.194 217 E C 2.312 178.980 176.600 0.114 0.000 0.988 217 E CA 1.426 57.933 56.400 0.179 0.000 0.811 217 E CB -0.322 29.479 29.700 0.169 0.000 0.746 217 E HN 0.432 nan 8.360 nan 0.000 0.466 218 S N 0.996 116.753 115.700 0.094 0.000 2.419 218 S HA -0.125 4.355 4.470 0.016 0.000 0.233 218 S C 1.630 176.269 174.600 0.066 0.000 1.016 218 S CA 0.799 59.036 58.200 0.062 0.000 0.974 218 S CB 0.004 63.227 63.200 0.038 0.000 0.786 218 S HN 0.127 nan 8.310 nan 0.000 0.492 219 E N 0.830 121.086 120.200 0.094 0.000 2.479 219 E HA 0.205 4.565 4.350 0.016 0.000 0.193 219 E C 1.329 177.974 176.600 0.074 0.000 1.049 219 E CA 0.546 56.999 56.400 0.088 0.000 0.870 219 E CB -0.015 29.759 29.700 0.123 0.000 0.944 219 E HN 0.738 nan 8.360 nan 0.000 0.492 220 G N 1.850 110.695 108.800 0.075 0.000 2.136 220 G HA2 -0.275 3.695 3.960 0.016 0.000 0.242 220 G HA3 -0.275 3.695 3.960 0.016 0.000 0.242 220 G C 0.014 174.939 174.900 0.042 0.000 0.989 220 G CA 0.372 45.503 45.100 0.051 0.000 0.682 220 G HN 0.246 nan 8.290 nan 0.000 0.522 221 L N 1.752 123.015 121.223 0.066 0.000 2.371 221 L HA 0.710 5.060 4.340 0.016 0.000 0.272 221 L C 0.725 177.592 176.870 -0.005 0.000 1.124 221 L CA -0.146 54.708 54.840 0.023 0.000 0.816 221 L CB 1.228 43.301 42.059 0.022 0.000 1.129 221 L HN 0.126 nan 8.230 nan 0.000 0.448 222 S N 6.536 122.203 115.700 -0.055 0.000 2.510 222 S HA 0.190 4.670 4.470 0.016 0.000 0.279 222 S C -1.685 172.809 174.600 -0.176 0.000 1.284 222 S CA -0.649 57.494 58.200 -0.096 0.000 1.059 222 S CB 0.884 64.032 63.200 -0.086 0.000 0.901 222 S HN 0.601 nan 8.310 nan 0.000 0.491 223 P HA -0.135 nan 4.420 nan 0.000 0.220 223 P C 1.244 178.288 177.300 -0.426 0.000 1.144 223 P CA 0.984 63.624 63.100 -0.766 0.000 0.800 223 P CB -0.065 30.859 31.700 -1.293 0.000 0.772 224 S N -1.944 113.621 115.700 -0.225 0.000 2.607 224 S HA 0.043 4.523 4.470 0.016 0.000 0.224 224 S C 1.622 176.235 174.600 0.021 0.000 0.969 224 S CA 0.231 58.380 58.200 -0.085 0.000 0.927 224 S CB -0.535 62.629 63.200 -0.061 0.000 0.772 224 S HN 0.026 nan 8.310 nan 0.000 0.533 225 R N 0.847 121.323 120.500 -0.039 0.000 2.310 225 R HA 0.352 4.702 4.340 0.016 0.000 0.202 225 R C -0.444 175.896 176.300 0.067 0.000 0.933 225 R CA 0.107 56.182 56.100 -0.042 0.000 1.054 225 R CB 0.033 30.250 30.300 -0.138 0.000 0.985 225 R HN 0.341 nan 8.270 nan 0.000 0.489 226 V N 0.507 120.527 119.914 0.177 0.000 2.531 226 V HA 0.202 4.332 4.120 0.016 0.000 0.301 226 V C -0.513 175.742 176.094 0.269 0.000 1.034 226 V CA -1.216 61.199 62.300 0.192 0.000 0.865 226 V CB 2.476 34.382 31.823 0.137 0.000 0.995 226 V HN 0.116 nan 8.190 nan 0.000 0.424 227 C N 7.147 126.568 119.300 0.202 0.000 2.264 227 C HA 0.565 5.035 4.460 0.016 0.000 0.324 227 C C -0.004 175.015 174.990 0.049 0.000 1.267 227 C CA -0.700 58.294 59.018 -0.040 0.000 1.618 227 C CB -0.550 27.015 27.740 -0.292 0.000 2.278 227 C HN 0.694 nan 8.230 nan 0.000 0.499 228 I N 6.897 127.480 120.570 0.022 0.000 2.347 228 I HA 0.262 4.442 4.170 0.016 0.000 0.294 228 I C 1.245 177.339 176.117 -0.038 0.000 1.090 228 I CA 0.598 61.898 61.300 0.000 0.000 1.314 228 I CB -0.153 37.800 38.000 -0.079 0.000 1.423 228 I HN 0.901 nan 8.210 nan 0.000 0.503 229 G N 4.617 113.382 108.800 -0.059 0.000 2.547 229 G HA2 0.261 4.230 3.960 0.016 0.000 0.291 229 G HA3 0.261 4.230 3.960 0.016 0.000 0.291 229 G C 0.329 175.108 174.900 -0.202 0.000 1.211 229 G CA -0.223 44.772 45.100 -0.175 0.000 0.950 229 G HN 0.768 nan 8.290 nan 0.000 0.504 230 H N -1.087 117.880 119.070 -0.172 0.000 2.822 230 H HA -0.154 4.410 4.556 0.014 0.000 0.295 230 H C 1.913 177.263 175.328 0.036 0.000 1.151 230 H CA 0.544 56.489 56.048 -0.173 0.000 1.151 230 H CB -1.749 27.780 29.762 -0.389 0.000 1.343 230 H HN 0.320 nan 8.280 nan 0.000 0.382 231 S N 0.129 115.906 115.700 0.128 0.000 2.522 231 S HA -0.079 4.401 4.470 0.016 0.000 0.227 231 S C 1.623 176.305 174.600 0.136 0.000 0.986 231 S CA 0.728 59.011 58.200 0.138 0.000 0.929 231 S CB 0.107 63.341 63.200 0.057 0.000 0.769 231 S HN 0.660 nan 8.310 nan 0.000 0.529 232 D N 1.009 121.488 120.400 0.132 0.000 2.378 232 D HA -0.083 4.567 4.640 0.016 0.000 0.227 232 D C 0.492 176.803 176.300 0.018 0.000 1.012 232 D CA 0.438 54.479 54.000 0.068 0.000 0.905 232 D CB -0.234 40.589 40.800 0.038 0.000 0.895 232 D HN 0.175 nan 8.370 nan 0.000 0.532 233 D N 0.018 120.464 120.400 0.076 0.000 2.340 233 D HA -0.007 4.643 4.640 0.016 0.000 0.220 233 D C 0.362 176.682 176.300 0.034 0.000 1.039 233 D CA 0.445 54.466 54.000 0.034 0.000 0.866 233 D CB 0.421 41.273 40.800 0.086 0.000 0.913 233 D HN 0.155 nan 8.370 nan 0.000 0.523 234 T N -0.430 114.162 114.554 0.064 0.000 2.943 234 T HA 0.163 4.523 4.350 0.016 0.000 0.284 234 T C 0.273 175.004 174.700 0.050 0.000 1.015 234 T CA -0.674 61.456 62.100 0.050 0.000 1.042 234 T CB 1.385 70.300 68.868 0.078 0.000 1.055 234 T HN -0.198 nan 8.240 nan 0.000 0.500 235 D N 1.096 121.517 120.400 0.034 0.000 2.398 235 D HA 0.078 4.728 4.640 0.016 0.000 0.210 235 D C -0.133 176.197 176.300 0.050 0.000 1.094 235 D CA -0.071 53.951 54.000 0.038 0.000 0.839 235 D CB 0.346 41.158 40.800 0.021 0.000 0.963 235 D HN 0.486 nan 8.370 nan 0.000 0.506 236 D N 1.828 122.266 120.400 0.063 0.000 2.455 236 D HA -0.021 4.629 4.640 0.016 0.000 0.234 236 D C 1.280 177.654 176.300 0.123 0.000 1.224 236 D CA -0.307 53.740 54.000 0.078 0.000 0.999 236 D CB 0.578 41.413 40.800 0.058 0.000 1.072 236 D HN -0.066 nan 8.370 nan 0.000 0.514 237 L N 3.026 124.300 121.223 0.084 0.000 2.191 237 L HA -0.114 4.236 4.340 0.016 0.000 0.212 237 L C 1.979 178.887 176.870 0.064 0.000 1.103 237 L CA 1.460 56.343 54.840 0.073 0.000 0.769 237 L CB -0.294 41.801 42.059 0.061 0.000 0.908 237 L HN 0.206 nan 8.230 nan 0.000 0.438 238 S N -1.851 113.894 115.700 0.075 0.000 2.428 238 S HA -0.170 4.310 4.470 0.016 0.000 0.230 238 S C 1.743 176.387 174.600 0.073 0.000 1.014 238 S CA 0.915 59.152 58.200 0.062 0.000 0.957 238 S CB -0.473 62.763 63.200 0.061 0.000 0.784 238 S HN 0.676 nan 8.310 nan 0.000 0.499 239 Y N 2.520 122.808 120.300 -0.020 0.000 2.165 239 Y HA -0.136 4.423 4.550 0.015 0.000 0.286 239 Y C 1.683 177.552 175.900 -0.053 0.000 1.155 239 Y CA 1.429 59.509 58.100 -0.034 0.000 1.164 239 Y CB -0.462 37.980 38.460 -0.029 0.000 0.978 239 Y HN 0.166 nan 8.280 nan 0.000 0.513 240 L N -0.395 120.722 121.223 -0.177 0.000 2.044 240 L HA -0.154 4.196 4.340 0.016 0.000 0.205 240 L C 2.686 179.385 176.870 -0.285 0.000 1.075 240 L CA 1.766 56.427 54.840 -0.298 0.000 0.747 240 L CB -1.251 40.734 42.059 -0.122 0.000 0.903 240 L HN 0.375 nan 8.230 nan 0.000 0.435 241 T N -2.084 112.349 114.554 -0.201 0.000 2.788 241 T HA -0.134 4.226 4.350 0.016 0.000 0.268 241 T C 1.963 176.474 174.700 -0.314 0.000 1.044 241 T CA 0.991 62.902 62.100 -0.315 0.000 1.139 241 T CB -0.350 68.479 68.868 -0.065 0.000 0.867 241 T HN 0.289 nan 8.240 nan 0.000 0.454 242 A N 1.588 124.306 122.820 -0.169 0.000 1.933 242 A HA 0.142 4.472 4.320 0.016 0.000 0.218 242 A C 2.453 179.960 177.584 -0.127 0.000 1.175 242 A CA 1.433 53.406 52.037 -0.107 0.000 0.628 242 A CB -0.857 18.116 19.000 -0.046 0.000 0.814 242 A HN 0.563 nan 8.150 nan 0.000 0.444 243 L N -1.027 120.069 121.223 -0.211 0.000 2.044 243 L HA -0.118 4.232 4.340 0.016 0.000 0.205 243 L C 3.115 179.950 176.870 -0.059 0.000 1.075 243 L CA 0.963 55.721 54.840 -0.137 0.000 0.747 243 L CB -0.578 41.289 42.059 -0.320 0.000 0.903 243 L HN 0.408 nan 8.230 nan 0.000 0.435 244 A N 0.181 122.835 122.820 -0.276 0.000 1.940 244 A HA -0.216 4.114 4.320 0.016 0.000 0.219 244 A C 2.512 179.902 177.584 -0.324 0.000 1.176 244 A CA 1.859 53.670 52.037 -0.377 0.000 0.631 244 A CB -0.736 17.798 19.000 -0.777 0.000 0.814 244 A HN 0.416 nan 8.150 nan 0.000 0.446 245 A N -0.189 122.418 122.820 -0.357 0.000 1.933 245 A HA -0.158 4.172 4.320 0.016 0.000 0.218 245 A C 2.171 179.767 177.584 0.020 0.000 1.175 245 A CA 1.525 53.532 52.037 -0.050 0.000 0.628 245 A CB -0.420 18.583 19.000 0.005 0.000 0.814 245 A HN 0.553 nan 8.150 nan 0.000 0.444 246 R N -1.587 118.926 120.500 0.022 0.000 2.280 246 R HA 0.137 4.487 4.340 0.016 0.000 0.207 246 R C 1.335 177.590 176.300 -0.075 0.000 1.043 246 R CA 0.653 56.779 56.100 0.043 0.000 1.006 246 R CB -0.116 30.291 30.300 0.178 0.000 0.885 246 R HN 0.730 nan 8.270 nan 0.000 0.467 247 G N -1.167 107.582 108.800 -0.084 0.000 2.184 247 G HA2 -0.253 3.717 3.960 0.016 0.000 0.206 247 G HA3 -0.253 3.717 3.960 0.016 0.000 0.206 247 G C -0.255 174.496 174.900 -0.248 0.000 0.995 247 G CA -0.645 44.364 45.100 -0.152 0.000 0.651 247 G HN 0.177 nan 8.290 nan 0.000 0.511 248 Y N 0.767 121.038 120.300 -0.049 0.000 2.550 248 Y HA 0.445 5.004 4.550 0.016 0.000 0.343 248 Y C 1.288 177.131 175.900 -0.095 0.000 1.245 248 Y CA -0.367 57.699 58.100 -0.057 0.000 1.462 248 Y CB 0.453 38.872 38.460 -0.068 0.000 1.340 248 Y HN 0.006 nan 8.280 nan 0.000 0.604 249 L N 4.539 125.780 121.223 0.031 0.000 2.349 249 L HA 0.214 4.564 4.340 0.016 0.000 0.275 249 L C -0.160 176.655 176.870 -0.092 0.000 1.115 249 L CA -0.281 54.495 54.840 -0.107 0.000 0.820 249 L CB 0.662 42.510 42.059 -0.351 0.000 1.135 249 L HN 0.490 nan 8.230 nan 0.000 0.445 250 I N 2.497 123.001 120.570 -0.109 0.000 2.339 250 I HA 0.265 4.445 4.170 0.016 0.000 0.290 250 I C 0.819 176.879 176.117 -0.095 0.000 0.994 250 I CA -0.296 60.945 61.300 -0.098 0.000 1.191 250 I CB 1.311 39.254 38.000 -0.094 0.000 1.343 250 I HN 0.574 nan 8.210 nan 0.000 0.458 251 G N 7.485 116.235 108.800 -0.083 0.000 2.457 251 G HA2 0.491 4.460 3.960 0.016 0.000 0.316 251 G HA3 0.491 4.460 3.960 0.016 0.000 0.316 251 G C -0.077 174.815 174.900 -0.014 0.000 1.030 251 G CA -0.436 44.622 45.100 -0.070 0.000 1.073 251 G HN 0.564 nan 8.290 nan 0.000 0.430 252 L N 3.364 124.591 121.223 0.006 0.000 2.389 252 L HA 0.235 4.585 4.340 0.016 0.000 0.265 252 L C 0.310 177.225 176.870 0.074 0.000 1.167 252 L CA -0.474 54.398 54.840 0.053 0.000 1.045 252 L CB 0.541 42.632 42.059 0.053 0.000 1.351 252 L HN 0.687 nan 8.230 nan 0.000 0.419 253 D N -1.464 118.995 120.400 0.099 0.000 2.500 253 D HA -0.048 4.602 4.640 0.016 0.000 0.217 253 D C 0.885 177.210 176.300 0.042 0.000 1.159 253 D CA -0.020 54.001 54.000 0.034 0.000 0.828 253 D CB 0.289 41.021 40.800 -0.113 0.000 1.039 253 D HN 0.465 nan 8.370 nan 0.000 0.512 254 H N 0.657 119.629 119.070 -0.162 0.000 2.674 254 H HA 0.303 4.870 4.556 0.019 0.000 0.235 254 H C 0.870 176.158 175.328 -0.065 0.000 1.330 254 H CA -0.760 55.109 56.048 -0.297 0.000 1.052 254 H CB -0.436 28.744 29.762 -0.971 0.000 1.954 254 H HN -0.136 nan 8.280 nan 0.000 0.566 255 I N 1.479 122.119 120.570 0.117 0.000 2.185 255 I HA -0.154 4.026 4.170 0.016 0.000 0.246 255 I C -0.710 175.499 176.117 0.153 0.000 1.088 255 I CA 0.753 62.158 61.300 0.176 0.000 1.347 255 I CB -2.201 35.982 38.000 0.305 0.000 1.041 255 I HN 0.278 nan 8.210 nan 0.000 0.415 256 P HA -0.101 nan 4.420 nan 0.000 0.245 256 P C 0.099 177.414 177.300 0.025 0.000 1.212 256 P CA 0.408 63.218 63.100 -0.484 0.000 0.774 256 P CB -0.339 30.663 31.700 -1.163 0.000 0.999 257 Y N 0.866 121.148 120.300 -0.030 0.000 2.537 257 Y HA 0.364 4.922 4.550 0.014 0.000 0.339 257 Y C 1.038 176.931 175.900 -0.012 0.000 1.066 257 Y CA 0.070 58.182 58.100 0.020 0.000 1.357 257 Y CB 0.195 38.664 38.460 0.014 0.000 1.175 257 Y HN -0.134 nan 8.280 nan 0.000 0.525 258 S N 1.855 117.622 115.700 0.111 0.000 2.562 258 S HA 0.680 5.160 4.470 0.016 0.000 0.274 258 S C -0.353 174.276 174.600 0.048 0.000 1.160 258 S CA -0.194 58.053 58.200 0.078 0.000 0.933 258 S CB 0.726 63.982 63.200 0.094 0.000 1.100 258 S HN 0.648 nan 8.310 nan 0.000 0.468 259 A N 4.819 127.665 122.820 0.043 0.000 2.545 259 A HA 0.461 4.790 4.320 0.016 0.000 0.277 259 A C 0.303 177.906 177.584 0.031 0.000 1.301 259 A CA -0.314 51.743 52.037 0.034 0.000 0.935 259 A CB -0.433 18.588 19.000 0.035 0.000 1.093 259 A HN 0.782 nan 8.150 nan 0.000 0.519 260 I N 0.520 121.110 120.570 0.033 0.000 2.662 260 I HA 0.234 4.414 4.170 0.016 0.000 0.285 260 I C 1.528 177.663 176.117 0.029 0.000 1.161 260 I CA 1.502 62.818 61.300 0.027 0.000 1.415 260 I CB 0.423 38.436 38.000 0.022 0.000 1.385 260 I HN 0.517 nan 8.210 nan 0.000 0.552 261 G N 5.480 114.294 108.800 0.023 0.000 2.234 261 G HA2 -0.249 3.721 3.960 0.016 0.000 0.235 261 G HA3 -0.249 3.721 3.960 0.016 0.000 0.235 261 G C 0.346 175.259 174.900 0.020 0.000 0.997 261 G CA -0.269 44.844 45.100 0.022 0.000 0.623 261 G HN 0.532 nan 8.290 nan 0.000 0.514 262 L N 0.616 121.852 121.223 0.022 0.000 3.096 262 L HA 0.511 4.860 4.340 0.016 0.000 0.247 262 L C 1.389 178.270 176.870 0.018 0.000 1.321 262 L CA -0.407 54.444 54.840 0.019 0.000 1.044 262 L CB 0.734 42.806 42.059 0.021 0.000 1.434 262 L HN -0.006 nan 8.230 nan 0.000 0.533 263 E N 0.881 121.091 120.200 0.016 0.000 2.268 263 E HA -0.184 4.176 4.350 0.016 0.000 0.195 263 E C 1.396 178.004 176.600 0.012 0.000 0.995 263 E CA 1.129 57.538 56.400 0.015 0.000 0.836 263 E CB 0.026 29.734 29.700 0.012 0.000 0.763 263 E HN 0.593 nan 8.360 nan 0.000 0.491 264 D N -0.536 119.871 120.400 0.010 0.000 2.347 264 D HA -0.096 4.554 4.640 0.016 0.000 0.215 264 D C 0.241 176.544 176.300 0.005 0.000 0.976 264 D CA 0.225 54.229 54.000 0.006 0.000 0.884 264 D CB -0.256 40.547 40.800 0.004 0.000 0.915 264 D HN -0.069 nan 8.370 nan 0.000 0.526 265 N N 0.538 119.244 118.700 0.009 0.000 2.589 265 N HA 0.318 5.068 4.740 0.016 0.000 0.232 265 N C 0.762 176.282 175.510 0.016 0.000 1.015 265 N CA -0.100 52.955 53.050 0.008 0.000 0.931 265 N CB 1.205 39.698 38.487 0.011 0.000 1.150 265 N HN 0.014 nan 8.380 nan 0.000 0.512 266 A N 2.736 125.561 122.820 0.009 0.000 1.883 266 A HA -0.134 4.196 4.320 0.016 0.000 0.217 266 A C 2.195 179.803 177.584 0.039 0.000 1.186 266 A CA 1.721 53.768 52.037 0.017 0.000 0.624 266 A CB -0.508 18.494 19.000 0.004 0.000 0.822 266 A HN 0.621 nan 8.150 nan 0.000 0.444 267 S N -0.386 115.327 115.700 0.022 0.000 2.348 267 S HA -0.047 4.433 4.470 0.016 0.000 0.221 267 S C 2.353 177.069 174.600 0.194 0.000 1.033 267 S CA 1.276 59.509 58.200 0.055 0.000 1.010 267 S CB -0.529 62.602 63.200 -0.116 0.000 0.891 267 S HN 0.817 nan 8.310 nan 0.000 0.442 268 A N 1.242 124.134 122.820 0.120 0.000 1.940 268 A HA -0.099 4.231 4.320 0.016 0.000 0.219 268 A C 2.310 179.947 177.584 0.087 0.000 1.176 268 A CA 1.992 54.096 52.037 0.110 0.000 0.631 268 A CB -0.841 18.191 19.000 0.053 0.000 0.814 268 A HN 0.468 nan 8.150 nan 0.000 0.446 269 S N -0.059 115.684 115.700 0.072 0.000 2.383 269 S HA 0.022 4.501 4.470 0.016 0.000 0.227 269 S C 2.295 176.940 174.600 0.076 0.000 1.026 269 S CA 1.021 59.257 58.200 0.061 0.000 0.981 269 S CB -0.462 62.764 63.200 0.044 0.000 0.818 269 S HN 0.803 nan 8.310 nan 0.000 0.472 270 A N 1.452 124.332 122.820 0.100 0.000 1.908 270 A HA -0.069 4.261 4.320 0.016 0.000 0.218 270 A C 2.155 179.798 177.584 0.099 0.000 1.181 270 A CA 1.526 53.628 52.037 0.108 0.000 0.627 270 A CB -0.647 18.440 19.000 0.145 0.000 0.818 270 A HN 0.435 nan 8.150 nan 0.000 0.445 271 L N -0.694 120.586 121.223 0.095 0.000 2.068 271 L HA 0.054 4.404 4.340 0.016 0.000 0.204 271 L C 2.133 179.083 176.870 0.134 0.000 1.076 271 L CA 1.627 56.475 54.840 0.014 0.000 0.753 271 L CB -0.303 41.635 42.059 -0.203 0.000 0.910 271 L HN 0.353 nan 8.230 nan 0.000 0.439 272 L N -0.486 120.799 121.223 0.103 0.000 2.307 272 L HA 0.341 4.691 4.340 0.016 0.000 0.211 272 L C 1.247 178.192 176.870 0.125 0.000 1.099 272 L CA 0.278 55.200 54.840 0.138 0.000 0.816 272 L CB -1.030 41.043 42.059 0.023 0.000 0.952 272 L HN 0.497 nan 8.230 nan 0.000 0.455 273 G N 1.221 110.070 108.800 0.081 0.000 2.796 273 G HA2 -0.248 3.721 3.960 0.016 0.000 0.571 273 G HA3 -0.248 3.721 3.960 0.016 0.000 0.571 273 G C 0.047 174.969 174.900 0.037 0.000 1.370 273 G CA -0.104 45.026 45.100 0.050 0.000 0.856 273 G HN 0.363 nan 8.290 nan 0.000 0.538 274 I N -2.538 118.045 120.570 0.022 0.000 3.947 274 I HA 0.495 4.675 4.170 0.016 0.000 0.327 274 I C 0.584 176.704 176.117 0.006 0.000 1.519 274 I CA -0.608 60.702 61.300 0.017 0.000 1.122 274 I CB 0.133 38.141 38.000 0.013 0.000 1.146 274 I HN 0.326 nan 8.210 nan 0.000 0.442 275 R N 1.857 122.358 120.500 0.002 0.000 2.428 275 R HA 0.462 4.811 4.340 0.016 0.000 0.294 275 R C 0.520 176.815 176.300 -0.007 0.000 1.000 275 R CA -0.351 55.743 56.100 -0.011 0.000 0.960 275 R CB 1.731 32.020 30.300 -0.018 0.000 1.076 275 R HN 0.428 nan 8.270 nan 0.000 0.475 276 S N 2.337 118.015 115.700 -0.037 0.000 2.600 276 S HA 0.019 4.499 4.470 0.016 0.000 0.265 276 S C 1.372 175.963 174.600 -0.016 0.000 1.325 276 S CA -0.877 57.292 58.200 -0.053 0.000 1.002 276 S CB 0.464 63.560 63.200 -0.173 0.000 0.921 276 S HN 0.931 nan 8.310 nan 0.000 0.554 277 W N 1.211 122.487 121.300 -0.041 0.000 2.342 277 W HA -0.212 4.458 4.660 0.016 0.000 0.297 277 W C 1.140 177.596 176.519 -0.106 0.000 1.213 277 W CA 1.341 58.670 57.345 -0.028 0.000 1.251 277 W CB -1.147 28.352 29.460 0.065 0.000 1.136 277 W HN 0.660 nan 8.180 nan 0.000 0.526 278 Q N 1.155 120.359 119.800 -0.993 0.000 2.084 278 Q HA -0.133 4.217 4.340 0.016 0.000 0.202 278 Q C 2.358 178.155 176.000 -0.338 0.000 0.978 278 Q CA 3.404 58.561 55.803 -1.076 0.000 0.844 278 Q CB -1.031 27.017 28.738 -1.150 0.000 0.898 278 Q HN 0.191 nan 8.270 nan 0.000 0.426 279 T N 0.501 114.933 114.554 -0.204 0.000 2.720 279 T HA -0.158 4.202 4.350 0.016 0.000 0.268 279 T C 1.652 176.351 174.700 -0.002 0.000 1.037 279 T CA 1.408 63.469 62.100 -0.065 0.000 1.144 279 T CB -0.162 68.674 68.868 -0.053 0.000 0.864 279 T HN 0.260 nan 8.240 nan 0.000 0.444 280 R N 1.073 121.581 120.500 0.013 0.000 2.083 280 R HA 0.008 4.358 4.340 0.016 0.000 0.237 280 R C 2.832 179.194 176.300 0.105 0.000 1.137 280 R CA 1.400 57.531 56.100 0.051 0.000 0.951 280 R CB -0.523 29.811 30.300 0.056 0.000 0.851 280 R HN 0.371 nan 8.270 nan 0.000 0.434 281 A N 1.134 124.041 122.820 0.146 0.000 1.969 281 A HA -0.075 4.255 4.320 0.016 0.000 0.218 281 A C 2.142 179.878 177.584 0.253 0.000 1.169 281 A CA 0.965 53.137 52.037 0.226 0.000 0.635 281 A CB -0.421 18.747 19.000 0.279 0.000 0.810 281 A HN 0.181 nan 8.150 nan 0.000 0.445 282 L N -0.520 120.831 121.223 0.215 0.000 2.265 282 L HA -0.147 4.203 4.340 0.016 0.000 0.215 282 L C 2.296 179.239 176.870 0.123 0.000 1.117 282 L CA 0.577 55.532 54.840 0.193 0.000 0.782 282 L CB -0.456 41.691 42.059 0.147 0.000 0.914 282 L HN 0.394 nan 8.230 nan 0.000 0.441 283 L N -0.425 120.860 121.223 0.103 0.000 2.083 283 L HA -0.242 4.108 4.340 0.016 0.000 0.209 283 L C 2.425 179.347 176.870 0.086 0.000 1.083 283 L CA 1.305 56.194 54.840 0.083 0.000 0.752 283 L CB -0.461 41.640 42.059 0.071 0.000 0.899 283 L HN 0.244 nan 8.230 nan 0.000 0.433 284 I N -0.117 120.515 120.570 0.103 0.000 2.127 284 I HA -0.336 3.844 4.170 0.016 0.000 0.241 284 I C 2.731 178.898 176.117 0.083 0.000 1.075 284 I CA 1.516 62.872 61.300 0.093 0.000 1.334 284 I CB -0.466 37.603 38.000 0.114 0.000 1.040 284 I HN 0.237 nan 8.210 nan 0.000 0.405 285 K N 1.464 121.919 120.400 0.092 0.000 2.057 285 K HA -0.204 4.126 4.320 0.016 0.000 0.207 285 K C 2.263 178.894 176.600 0.052 0.000 1.049 285 K CA 1.541 57.864 56.287 0.059 0.000 0.931 285 K CB -0.149 32.377 32.500 0.045 0.000 0.714 285 K HN 0.306 nan 8.250 nan 0.000 0.440 286 A N 1.677 124.535 122.820 0.063 0.000 1.892 286 A HA -0.180 4.150 4.320 0.016 0.000 0.218 286 A C 2.175 179.806 177.584 0.079 0.000 1.188 286 A CA 1.535 53.609 52.037 0.062 0.000 0.631 286 A CB -0.734 18.304 19.000 0.064 0.000 0.822 286 A HN 0.353 nan 8.150 nan 0.000 0.447 287 L N -0.801 120.477 121.223 0.092 0.000 2.083 287 L HA -0.182 4.168 4.340 0.016 0.000 0.209 287 L C 2.526 179.470 176.870 0.124 0.000 1.083 287 L CA 1.172 56.095 54.840 0.138 0.000 0.752 287 L CB -0.520 41.607 42.059 0.114 0.000 0.899 287 L HN 0.414 nan 8.230 nan 0.000 0.433 288 I N -0.032 120.580 120.570 0.069 0.000 2.127 288 I HA -0.344 3.836 4.170 0.016 0.000 0.241 288 I C 2.117 178.235 176.117 0.002 0.000 1.075 288 I CA 1.460 62.778 61.300 0.031 0.000 1.334 288 I CB -0.421 37.592 38.000 0.021 0.000 1.040 288 I HN 0.262 nan 8.210 nan 0.000 0.405 289 D N 0.287 120.693 120.400 0.010 0.000 2.182 289 D HA -0.185 4.465 4.640 0.016 0.000 0.201 289 D C 2.123 178.409 176.300 -0.024 0.000 0.986 289 D CA 1.044 55.040 54.000 -0.007 0.000 0.847 289 D CB -0.255 40.548 40.800 0.005 0.000 0.942 289 D HN 0.335 nan 8.370 nan 0.000 0.467 290 Q N -0.811 118.987 119.800 -0.003 0.000 2.451 290 Q HA 0.207 4.556 4.340 0.016 0.000 0.206 290 Q C 1.473 177.296 176.000 -0.295 0.000 0.947 290 Q CA 0.743 56.527 55.803 -0.032 0.000 0.937 290 Q CB 0.348 29.186 28.738 0.166 0.000 1.025 290 Q HN 0.358 nan 8.270 nan 0.000 0.511 291 G N -0.458 108.167 108.800 -0.292 0.000 2.154 291 G HA2 -0.252 3.718 3.960 0.016 0.000 0.186 291 G HA3 -0.252 3.718 3.960 0.016 0.000 0.186 291 G C -0.047 174.546 174.900 -0.510 0.000 1.000 291 G CA -0.258 44.584 45.100 -0.431 0.000 0.664 291 G HN 0.377 nan 8.290 nan 0.000 0.513 292 Y N 0.781 121.075 120.300 -0.010 0.000 2.736 292 Y HA 0.343 4.904 4.550 0.017 0.000 0.293 292 Y C 2.423 178.311 175.900 -0.019 0.000 1.062 292 Y CA 0.006 58.097 58.100 -0.014 0.000 1.247 292 Y CB -0.188 38.264 38.460 -0.014 0.000 1.200 292 Y HN 0.409 nan 8.280 nan 0.000 0.552 293 M N -1.196 118.440 119.600 0.060 0.000 2.195 293 M HA -0.206 4.284 4.480 0.016 0.000 0.260 293 M C 1.272 177.589 176.300 0.028 0.000 1.066 293 M CA 1.901 57.221 55.300 0.034 0.000 1.089 293 M CB -0.326 32.276 32.600 0.003 0.000 1.377 293 M HN 0.095 nan 8.290 nan 0.000 0.411 294 K N 0.094 120.516 120.400 0.036 0.000 2.432 294 K HA 0.007 4.337 4.320 0.016 0.000 0.196 294 K C 1.406 178.012 176.600 0.011 0.000 1.038 294 K CA 0.508 56.806 56.287 0.018 0.000 0.986 294 K CB 0.134 32.645 32.500 0.019 0.000 0.782 294 K HN 0.493 nan 8.250 nan 0.000 0.485 295 Q N 0.001 119.821 119.800 0.035 0.000 2.282 295 Q HA 0.206 4.556 4.340 0.016 0.000 0.206 295 Q C 0.246 176.217 176.000 -0.047 0.000 0.878 295 Q CA 0.247 56.047 55.803 -0.004 0.000 0.944 295 Q CB 0.505 29.255 28.738 0.019 0.000 1.100 295 Q HN 0.270 nan 8.270 nan 0.000 0.509 296 I N 1.415 121.963 120.570 -0.037 0.000 2.336 296 I HA 0.276 4.456 4.170 0.016 0.000 0.292 296 I C -0.405 175.660 176.117 -0.088 0.000 0.991 296 I CA -0.499 60.772 61.300 -0.048 0.000 1.227 296 I CB 1.197 39.193 38.000 -0.008 0.000 1.366 296 I HN -0.164 nan 8.210 nan 0.000 0.466 297 L N 7.056 128.211 121.223 -0.113 0.000 2.346 297 L HA 0.691 5.041 4.340 0.016 0.000 0.276 297 L C -0.500 176.335 176.870 -0.059 0.000 1.006 297 L CA -1.029 53.739 54.840 -0.121 0.000 0.817 297 L CB 1.999 43.931 42.059 -0.212 0.000 1.272 297 L HN 0.377 nan 8.230 nan 0.000 0.421 298 V N -0.531 119.361 119.914 -0.037 0.000 2.769 298 V HA 0.905 5.035 4.120 0.016 0.000 0.312 298 V C -0.346 175.780 176.094 0.053 0.000 1.061 298 V CA -0.258 62.053 62.300 0.018 0.000 0.931 298 V CB 1.809 33.652 31.823 0.034 0.000 1.010 298 V HN 0.779 nan 8.190 nan 0.000 0.433 299 S N 1.132 116.889 115.700 0.095 0.000 2.636 299 S HA 0.479 4.959 4.470 0.016 0.000 0.268 299 S C 0.137 174.838 174.600 0.168 0.000 1.159 299 S CA -0.472 57.810 58.200 0.137 0.000 0.815 299 S CB 2.043 65.329 63.200 0.144 0.000 1.130 299 S HN 0.901 nan 8.310 nan 0.000 0.471 300 N N 0.891 119.715 118.700 0.207 0.000 2.415 300 N HA 0.039 4.789 4.740 0.016 0.000 0.174 300 N C -0.511 175.197 175.510 0.330 0.000 1.048 300 N CA 0.396 53.606 53.050 0.266 0.000 0.895 300 N CB -0.065 38.582 38.487 0.266 0.000 1.036 300 N HN 0.735 nan 8.380 nan 0.000 0.449 301 D N -0.162 120.400 120.400 0.269 0.000 2.723 301 D HA -0.177 4.473 4.640 0.016 0.000 0.236 301 D C -0.517 176.031 176.300 0.413 0.000 1.138 301 D CA 0.325 54.501 54.000 0.294 0.000 0.676 301 D CB -1.191 39.570 40.800 -0.064 0.000 1.069 301 D HN 0.368 nan 8.370 nan 0.000 0.430 302 W N -0.539 120.819 121.300 0.096 0.000 2.141 302 W HA 0.500 5.174 4.660 0.023 0.000 0.354 302 W C 0.043 176.458 176.519 -0.172 0.000 1.297 302 W CA -0.469 56.849 57.345 -0.045 0.000 1.380 302 W CB 0.618 29.997 29.460 -0.136 0.000 1.168 302 W HN -0.004 nan 8.180 nan 0.000 0.639 303 L N 1.114 121.902 121.223 -0.726 0.000 2.469 303 L HA 0.322 4.672 4.340 0.016 0.000 0.256 303 L C -0.143 176.257 176.870 -0.784 0.000 1.006 303 L CA -0.501 53.958 54.840 -0.636 0.000 0.832 303 L CB 1.245 42.945 42.059 -0.599 0.000 1.421 303 L HN 0.261 nan 8.230 nan 0.000 0.410 304 F N -0.327 119.607 119.950 -0.026 0.000 2.678 304 F HA 0.558 5.094 4.527 0.014 0.000 0.291 304 F C 1.216 177.045 175.800 0.049 0.000 1.123 304 F CA -0.156 57.862 58.000 0.030 0.000 1.395 304 F CB 0.479 39.508 39.000 0.049 0.000 1.121 304 F HN 0.512 nan 8.300 nan 0.000 0.592 305 G N -0.886 108.000 108.800 0.142 0.000 2.619 305 G HA2 0.510 4.480 3.960 0.016 0.000 0.296 305 G HA3 0.510 4.480 3.960 0.016 0.000 0.296 305 G C -2.019 173.071 174.900 0.316 0.000 1.334 305 G CA -0.348 44.936 45.100 0.307 0.000 0.934 305 G HN -0.146 nan 8.290 nan 0.000 0.476 306 F N 2.136 122.254 119.950 0.280 0.000 3.167 306 F HA 0.322 4.853 4.527 0.007 0.000 0.389 306 F C 1.012 176.902 175.800 0.149 0.000 1.233 306 F CA -1.566 56.493 58.000 0.098 0.000 1.238 306 F CB 1.124 40.103 39.000 -0.035 0.000 1.971 306 F HN 0.457 nan 8.300 nan 0.000 0.651 307 S N 0.151 116.035 115.700 0.308 0.000 2.501 307 S HA -0.044 4.436 4.470 0.016 0.000 0.220 307 S C 1.404 175.766 174.600 -0.397 0.000 0.997 307 S CA 0.785 58.803 58.200 -0.303 0.000 0.919 307 S CB -0.309 62.316 63.200 -0.959 0.000 0.778 307 S HN 0.456 nan 8.310 nan 0.000 0.523 308 S N -0.081 115.553 115.700 -0.111 0.000 2.803 308 S HA 0.321 4.801 4.470 0.016 0.000 0.228 308 S C -0.205 174.376 174.600 -0.031 0.000 0.953 308 S CA -0.526 57.655 58.200 -0.032 0.000 0.983 308 S CB -0.708 62.644 63.200 0.252 0.000 0.784 308 S HN 0.608 nan 8.310 nan 0.000 0.498 309 Y N 0.728 120.729 120.300 -0.498 0.000 2.974 309 Y HA 0.537 5.093 4.550 0.010 0.000 0.310 309 Y C -0.291 175.394 175.900 -0.359 0.000 1.526 309 Y CA -1.879 55.907 58.100 -0.522 0.000 1.087 309 Y CB 0.807 38.660 38.460 -1.012 0.000 1.404 309 Y HN 0.092 nan 8.280 nan 0.000 0.491 310 V N 0.755 120.180 119.914 -0.814 0.000 2.872 310 V HA 0.240 4.370 4.120 0.016 0.000 0.307 310 V C 0.054 176.007 176.094 -0.234 0.000 1.072 310 V CA -0.441 61.558 62.300 -0.501 0.000 1.148 310 V CB -0.261 31.223 31.823 -0.566 0.000 0.954 310 V HN 0.738 nan 8.190 nan 0.000 0.490 311 T N 4.840 119.320 114.554 -0.124 0.000 2.934 311 T HA 0.121 4.480 4.350 0.016 0.000 0.306 311 T C 0.938 175.581 174.700 -0.096 0.000 1.042 311 T CA 1.249 63.314 62.100 -0.057 0.000 1.145 311 T CB -0.600 68.240 68.868 -0.047 0.000 0.982 311 T HN 1.136 nan 8.240 nan 0.000 0.544 312 N N -0.497 118.140 118.700 -0.105 0.000 2.863 312 N HA -0.195 4.555 4.740 0.016 0.000 0.245 312 N C 0.780 176.264 175.510 -0.043 0.000 1.001 312 N CA 0.491 53.491 53.050 -0.082 0.000 0.901 312 N CB -1.199 37.242 38.487 -0.078 0.000 1.124 312 N HN 0.563 nan 8.380 nan 0.000 0.582 313 I N 0.409 120.953 120.570 -0.043 0.000 2.361 313 I HA -0.127 4.053 4.170 0.016 0.000 0.251 313 I C 2.128 178.257 176.117 0.020 0.000 1.133 313 I CA 1.499 62.796 61.300 -0.006 0.000 1.413 313 I CB -0.097 37.908 38.000 0.008 0.000 1.073 313 I HN 0.349 nan 8.210 nan 0.000 0.424 314 M N 0.306 119.933 119.600 0.044 0.000 2.159 314 M HA -0.204 4.285 4.480 0.016 0.000 0.263 314 M C 1.667 177.991 176.300 0.039 0.000 1.063 314 M CA 1.803 57.130 55.300 0.045 0.000 1.110 314 M CB -0.549 32.110 32.600 0.098 0.000 1.374 314 M HN 0.202 nan 8.290 nan 0.000 0.411 315 D N -0.725 119.693 120.400 0.030 0.000 2.117 315 D HA -0.141 4.509 4.640 0.016 0.000 0.197 315 D C 2.121 178.446 176.300 0.041 0.000 0.987 315 D CA 1.544 55.566 54.000 0.036 0.000 0.829 315 D CB -0.524 40.282 40.800 0.009 0.000 0.961 315 D HN 0.269 nan 8.370 nan 0.000 0.460 316 V N 0.919 120.847 119.914 0.024 0.000 2.295 316 V HA -0.244 3.886 4.120 0.016 0.000 0.246 316 V C 2.503 178.623 176.094 0.044 0.000 1.049 316 V CA 1.451 63.766 62.300 0.025 0.000 1.024 316 V CB -0.419 31.411 31.823 0.012 0.000 0.648 316 V HN 0.194 nan 8.190 nan 0.000 0.447 317 M N -0.456 119.161 119.600 0.028 0.000 2.175 317 M HA -0.147 4.342 4.480 0.016 0.000 0.264 317 M C 1.898 178.394 176.300 0.327 0.000 1.063 317 M CA 1.597 56.936 55.300 0.066 0.000 1.119 317 M CB -0.552 31.894 32.600 -0.257 0.000 1.377 317 M HN 0.288 nan 8.290 nan 0.000 0.415 318 D N -0.003 120.562 120.400 0.275 0.000 2.219 318 D HA -0.087 4.563 4.640 0.016 0.000 0.205 318 D C 2.022 178.424 176.300 0.171 0.000 0.970 318 D CA 1.027 55.223 54.000 0.327 0.000 0.851 318 D CB -0.130 40.820 40.800 0.251 0.000 0.943 318 D HN 0.240 nan 8.370 nan 0.000 0.488 319 R N 0.078 120.648 120.500 0.117 0.000 2.075 319 R HA -0.045 4.305 4.340 0.016 0.000 0.232 319 R C 2.350 178.682 176.300 0.053 0.000 1.126 319 R CA 0.470 56.611 56.100 0.069 0.000 0.963 319 R CB -0.259 30.072 30.300 0.052 0.000 0.858 319 R HN -0.000 nan 8.270 nan 0.000 0.435 320 V N 0.804 120.757 119.914 0.065 0.000 2.343 320 V HA -0.184 3.946 4.120 0.016 0.000 0.247 320 V C 0.652 176.718 176.094 -0.046 0.000 1.051 320 V CA 1.559 63.877 62.300 0.030 0.000 1.036 320 V CB -0.504 31.346 31.823 0.045 0.000 0.654 320 V HN 0.383 nan 8.190 nan 0.000 0.451 321 N N -0.572 118.081 118.700 -0.077 0.000 2.727 321 N HA 0.274 5.024 4.740 0.016 0.000 0.252 321 N C -2.158 173.193 175.510 -0.265 0.000 1.283 321 N CA -1.702 51.142 53.050 -0.343 0.000 0.782 321 N CB 1.612 39.581 38.487 -0.864 0.000 1.199 321 N HN -0.004 nan 8.380 nan 0.000 0.520 322 P HA -0.057 nan 4.420 nan 0.000 0.219 322 P C 0.382 177.626 177.300 -0.094 0.000 1.146 322 P CA 0.976 64.046 63.100 -0.049 0.000 0.808 322 P CB 0.370 32.060 31.700 -0.016 0.000 0.779 323 D N -1.097 119.211 120.400 -0.153 0.000 2.264 323 D HA -0.025 4.625 4.640 0.016 0.000 0.208 323 D C 1.690 177.848 176.300 -0.236 0.000 0.966 323 D CA 1.381 55.300 54.000 -0.135 0.000 0.864 323 D CB -0.477 40.286 40.800 -0.062 0.000 0.933 323 D HN 0.110 nan 8.370 nan 0.000 0.499 324 G N 1.512 109.973 108.800 -0.565 0.000 2.622 324 G HA2 -0.409 3.561 3.960 0.016 0.000 0.307 324 G HA3 -0.409 3.561 3.960 0.016 0.000 0.307 324 G C 1.019 175.552 174.900 -0.613 0.000 1.226 324 G CA 0.611 45.121 45.100 -0.984 0.000 0.997 324 G HN 0.277 nan 8.290 nan 0.000 0.551 325 M N 1.401 120.901 119.600 -0.167 0.000 2.557 325 M HA 0.159 4.649 4.480 0.016 0.000 0.259 325 M C 2.696 179.004 176.300 0.013 0.000 1.086 325 M CA 1.401 56.713 55.300 0.020 0.000 1.096 325 M CB -0.101 32.594 32.600 0.159 0.000 1.424 325 M HN 0.668 nan 8.290 nan 0.000 0.488 326 A N -0.391 122.407 122.820 -0.036 0.000 2.206 326 A HA -0.076 4.254 4.320 0.016 0.000 0.211 326 A C 1.770 179.305 177.584 -0.082 0.000 1.158 326 A CA 0.349 52.348 52.037 -0.063 0.000 0.761 326 A CB -0.820 18.136 19.000 -0.073 0.000 0.801 326 A HN 0.499 nan 8.150 nan 0.000 0.473 327 F N 1.072 120.879 119.950 -0.239 0.000 2.095 327 F HA -0.246 4.291 4.527 0.017 0.000 0.298 327 F C 1.941 177.615 175.800 -0.210 0.000 1.104 327 F CA 1.712 59.535 58.000 -0.295 0.000 1.232 327 F CB -0.088 38.671 39.000 -0.401 0.000 0.987 327 F HN 0.189 nan 8.300 nan 0.000 0.475 328 I N 1.586 122.125 120.570 -0.050 0.000 2.069 328 I HA -0.253 3.927 4.170 0.016 0.000 0.237 328 I C -0.241 175.833 176.117 -0.072 0.000 1.053 328 I CA 2.110 63.391 61.300 -0.032 0.000 1.311 328 I CB -2.979 35.124 38.000 0.172 0.000 1.030 328 I HN 0.139 nan 8.210 nan 0.000 0.398 329 P HA -0.105 nan 4.420 nan 0.000 0.217 329 P C 2.261 179.473 177.300 -0.146 0.000 1.151 329 P CA 1.472 64.515 63.100 -0.095 0.000 0.828 329 P CB -0.049 31.470 31.700 -0.302 0.000 0.788 330 L N -1.407 119.690 121.223 -0.209 0.000 2.072 330 L HA -0.045 4.305 4.340 0.016 0.000 0.205 330 L C 2.787 179.496 176.870 -0.269 0.000 1.079 330 L CA 1.299 56.014 54.840 -0.209 0.000 0.752 330 L CB -0.467 41.476 42.059 -0.194 0.000 0.906 330 L HN -0.074 nan 8.230 nan 0.000 0.436 331 R N -1.051 119.146 120.500 -0.506 0.000 2.167 331 R HA 0.125 4.475 4.340 0.016 0.000 0.195 331 R C 2.153 178.180 176.300 -0.455 0.000 1.027 331 R CA 0.593 56.307 56.100 -0.644 0.000 1.114 331 R CB -0.478 28.990 30.300 -1.387 0.000 1.075 331 R HN 0.098 nan 8.270 nan 0.000 0.538 332 V N 2.308 121.894 119.914 -0.547 0.000 2.358 332 V HA -0.163 3.967 4.120 0.016 0.000 0.246 332 V C 2.389 178.550 176.094 0.113 0.000 1.047 332 V CA 1.397 63.623 62.300 -0.123 0.000 1.035 332 V CB -0.360 31.409 31.823 -0.090 0.000 0.658 332 V HN 0.107 nan 8.190 nan 0.000 0.452 333 I N 0.096 120.692 120.570 0.044 0.000 2.353 333 I HA -0.054 4.126 4.170 0.016 0.000 0.248 333 I C -0.118 176.053 176.117 0.089 0.000 1.119 333 I CA 1.259 62.614 61.300 0.093 0.000 1.417 333 I CB -2.451 35.613 38.000 0.106 0.000 1.078 333 I HN 0.358 nan 8.210 nan 0.000 0.421 334 P HA -0.118 nan 4.420 nan 0.000 0.221 334 P C 1.941 179.319 177.300 0.130 0.000 1.155 334 P CA 0.834 63.979 63.100 0.074 0.000 0.812 334 P CB -0.158 31.569 31.700 0.045 0.000 0.801 335 F N 0.869 120.862 119.950 0.073 0.000 2.095 335 F HA -0.203 4.335 4.527 0.017 0.000 0.298 335 F C 1.879 177.728 175.800 0.082 0.000 1.104 335 F CA 1.658 59.736 58.000 0.130 0.000 1.232 335 F CB -0.966 38.214 39.000 0.300 0.000 0.987 335 F HN -0.267 nan 8.300 nan 0.000 0.475 336 L N -0.253 121.018 121.223 0.078 0.000 2.056 336 L HA -0.182 4.168 4.340 0.016 0.000 0.207 336 L C 2.697 179.519 176.870 -0.080 0.000 1.078 336 L CA 1.500 56.316 54.840 -0.040 0.000 0.749 336 L CB -0.765 41.352 42.059 0.096 0.000 0.901 336 L HN 0.094 nan 8.230 nan 0.000 0.433 337 R N 0.137 120.623 120.500 -0.025 0.000 2.096 337 R HA -0.221 4.128 4.340 0.016 0.000 0.240 337 R C 2.403 178.663 176.300 -0.067 0.000 1.139 337 R CA 1.657 57.739 56.100 -0.029 0.000 0.952 337 R CB -0.154 30.146 30.300 -0.001 0.000 0.854 337 R HN 0.266 nan 8.270 nan 0.000 0.436 338 E N 0.519 120.661 120.200 -0.097 0.000 2.110 338 E HA -0.174 4.186 4.350 0.016 0.000 0.193 338 E C 1.077 177.578 176.600 -0.164 0.000 0.988 338 E CA 1.034 57.364 56.400 -0.115 0.000 0.804 338 E CB 0.168 29.806 29.700 -0.104 0.000 0.745 338 E HN 0.136 nan 8.360 nan 0.000 0.458 339 K N -0.523 119.720 120.400 -0.263 0.000 2.574 339 K HA -0.032 4.298 4.320 0.016 0.000 0.193 339 K C 1.230 177.751 176.600 -0.133 0.000 1.035 339 K CA 0.811 56.954 56.287 -0.239 0.000 0.982 339 K CB 0.107 32.396 32.500 -0.351 0.000 0.795 339 K HN 0.358 nan 8.250 nan 0.000 0.491 340 G N 0.145 108.886 108.800 -0.098 0.000 2.201 340 G HA2 -0.230 3.740 3.960 0.016 0.000 0.212 340 G HA3 -0.230 3.740 3.960 0.016 0.000 0.212 340 G C 0.096 174.969 174.900 -0.045 0.000 0.994 340 G CA -0.083 44.980 45.100 -0.062 0.000 0.644 340 G HN 0.104 nan 8.290 nan 0.000 0.508 341 V N 3.201 123.088 119.914 -0.045 0.000 2.446 341 V HA 0.356 4.486 4.120 0.016 0.000 0.276 341 V C -1.370 174.716 176.094 -0.014 0.000 1.030 341 V CA -1.009 61.277 62.300 -0.023 0.000 1.033 341 V CB 0.857 32.674 31.823 -0.011 0.000 0.993 341 V HN 0.181 nan 8.190 nan 0.000 0.477 342 P HA 0.048 nan 4.420 nan 0.000 0.266 342 P C 0.576 177.876 177.300 0.000 0.000 1.195 342 P CA 0.071 63.166 63.100 -0.008 0.000 0.768 342 P CB 0.643 32.337 31.700 -0.009 0.000 0.838 343 Q N 2.103 121.906 119.800 0.004 0.000 2.124 343 Q HA -0.239 4.111 4.340 0.016 0.000 0.202 343 Q C 1.391 177.399 176.000 0.013 0.000 0.977 343 Q CA 1.834 57.646 55.803 0.014 0.000 0.850 343 Q CB -0.268 28.481 28.738 0.018 0.000 0.901 343 Q HN 0.403 nan 8.270 nan 0.000 0.429 344 E N -0.753 119.451 120.200 0.006 0.000 2.130 344 E HA -0.186 4.174 4.350 0.016 0.000 0.196 344 E C 1.895 178.494 176.600 -0.002 0.000 0.998 344 E CA 1.828 58.230 56.400 0.003 0.000 0.806 344 E CB -0.232 29.468 29.700 -0.001 0.000 0.738 344 E HN 0.338 nan 8.360 nan 0.000 0.459 345 T N 0.563 115.115 114.554 -0.003 0.000 2.777 345 T HA -0.055 4.305 4.350 0.016 0.000 0.266 345 T C 1.807 176.502 174.700 -0.008 0.000 1.040 345 T CA 0.808 62.904 62.100 -0.007 0.000 1.141 345 T CB -0.158 68.707 68.868 -0.006 0.000 0.868 345 T HN 0.074 nan 8.240 nan 0.000 0.444 346 L N 0.782 122.006 121.223 0.002 0.000 2.056 346 L HA -0.012 4.338 4.340 0.016 0.000 0.207 346 L C 3.049 179.906 176.870 -0.021 0.000 1.078 346 L CA 1.135 55.978 54.840 0.004 0.000 0.749 346 L CB -0.671 41.409 42.059 0.035 0.000 0.901 346 L HN 0.214 nan 8.230 nan 0.000 0.433 347 A N 0.429 123.246 122.820 -0.006 0.000 1.933 347 A HA -0.112 4.218 4.320 0.016 0.000 0.218 347 A C 2.409 179.964 177.584 -0.048 0.000 1.175 347 A CA 1.677 53.703 52.037 -0.018 0.000 0.628 347 A CB -1.218 17.791 19.000 0.014 0.000 0.814 347 A HN 0.439 nan 8.150 nan 0.000 0.444 348 G N -0.114 108.665 108.800 -0.035 0.000 2.422 348 G HA2 -0.159 3.811 3.960 0.016 0.000 0.218 348 G HA3 -0.159 3.811 3.960 0.016 0.000 0.218 348 G C 1.509 176.373 174.900 -0.061 0.000 1.146 348 G CA 1.090 46.167 45.100 -0.038 0.000 0.769 348 G HN 0.480 nan 8.290 nan 0.000 0.547 349 I N 1.321 121.849 120.570 -0.070 0.000 2.252 349 I HA -0.124 4.056 4.170 0.016 0.000 0.245 349 I C 3.029 179.048 176.117 -0.163 0.000 1.102 349 I CA 1.748 62.995 61.300 -0.088 0.000 1.385 349 I CB -0.166 37.797 38.000 -0.060 0.000 1.064 349 I HN 0.312 nan 8.210 nan 0.000 0.414 350 T N -3.054 111.347 114.554 -0.255 0.000 3.057 350 T HA 0.133 4.493 4.350 0.016 0.000 0.254 350 T C 1.428 175.859 174.700 -0.448 0.000 1.094 350 T CA 0.359 62.143 62.100 -0.527 0.000 1.088 350 T CB 0.155 68.388 68.868 -1.059 0.000 0.934 350 T HN 0.103 nan 8.240 nan 0.000 0.497 351 V N 0.832 120.608 119.914 -0.230 0.000 2.948 351 V HA 0.058 4.188 4.120 0.016 0.000 0.234 351 V C 2.782 178.841 176.094 -0.059 0.000 1.205 351 V CA 1.131 63.365 62.300 -0.111 0.000 1.234 351 V CB -0.370 31.428 31.823 -0.042 0.000 1.020 351 V HN 0.366 nan 8.190 nan 0.000 0.491 352 T N 1.110 115.634 114.554 -0.050 0.000 2.701 352 T HA -0.127 4.233 4.350 0.016 0.000 0.263 352 T C 1.811 176.500 174.700 -0.019 0.000 1.040 352 T CA 1.808 63.892 62.100 -0.026 0.000 1.147 352 T CB -0.334 68.522 68.868 -0.021 0.000 0.865 352 T HN 0.348 nan 8.240 nan 0.000 0.426 353 N N 1.653 120.333 118.700 -0.034 0.000 2.069 353 N HA -0.061 4.689 4.740 0.016 0.000 0.191 353 N C -0.978 174.537 175.510 0.009 0.000 1.031 353 N CA 1.298 54.332 53.050 -0.026 0.000 0.852 353 N CB -1.606 36.844 38.487 -0.062 0.000 1.018 353 N HN 0.335 nan 8.380 nan 0.000 0.423 354 P HA -0.011 nan 4.420 nan 0.000 0.217 354 P C 1.079 178.433 177.300 0.091 0.000 1.150 354 P CA 1.449 64.587 63.100 0.064 0.000 0.832 354 P CB -0.081 31.627 31.700 0.013 0.000 0.787 355 A N 0.016 122.858 122.820 0.036 0.000 1.908 355 A HA -0.236 4.094 4.320 0.016 0.000 0.218 355 A C 2.428 180.029 177.584 0.029 0.000 1.181 355 A CA 1.941 53.991 52.037 0.022 0.000 0.627 355 A CB -1.199 17.803 19.000 0.003 0.000 0.818 355 A HN 0.056 nan 8.150 nan 0.000 0.445 356 R N -1.986 118.541 120.500 0.046 0.000 2.090 356 R HA -0.082 4.268 4.340 0.016 0.000 0.228 356 R C 1.908 178.263 176.300 0.091 0.000 1.110 356 R CA 1.545 57.672 56.100 0.045 0.000 0.973 356 R CB -0.439 29.885 30.300 0.041 0.000 0.869 356 R HN 0.459 nan 8.270 nan 0.000 0.440 357 F N 0.909 120.828 119.950 -0.052 0.000 2.075 357 F HA -0.098 4.438 4.527 0.015 0.000 0.297 357 F C 1.622 177.384 175.800 -0.063 0.000 1.113 357 F CA 1.540 59.506 58.000 -0.058 0.000 1.218 357 F CB -0.218 38.751 39.000 -0.052 0.000 0.984 357 F HN -0.018 nan 8.300 nan 0.000 0.472 358 L N -0.804 120.397 121.223 -0.037 0.000 2.240 358 L HA -0.032 4.318 4.340 0.016 0.000 0.211 358 L C 1.300 178.072 176.870 -0.163 0.000 1.106 358 L CA 0.324 55.054 54.840 -0.183 0.000 0.793 358 L CB -0.724 41.295 42.059 -0.068 0.000 0.927 358 L HN -0.047 nan 8.230 nan 0.000 0.446 359 S N 0.766 116.406 115.700 -0.100 0.000 2.555 359 S HA 0.089 4.569 4.470 0.016 0.000 0.293 359 S C -2.151 172.378 174.600 -0.119 0.000 1.248 359 S CA -1.228 56.917 58.200 -0.091 0.000 1.096 359 S CB 0.293 63.458 63.200 -0.058 0.000 0.881 359 S HN -0.083 nan 8.310 nan 0.000 0.498 360 P HA 0.168 nan 4.420 nan 0.000 0.267 360 P C -1.032 176.208 177.300 -0.100 0.000 1.205 360 P CA 0.045 63.070 63.100 -0.126 0.000 0.765 360 P CB 0.677 32.310 31.700 -0.112 0.000 0.828 361 T N 4.229 118.721 114.554 -0.104 0.000 3.066 361 T HA 0.289 4.649 4.350 0.016 0.000 0.318 361 T C -0.394 174.261 174.700 -0.075 0.000 0.979 361 T CA -0.503 61.549 62.100 -0.081 0.000 1.025 361 T CB 0.298 69.120 68.868 -0.076 0.000 1.002 361 T HN 0.013 nan 8.240 nan 0.000 0.453 362 L N 2.710 123.896 121.223 -0.061 0.000 2.395 362 L HA 0.483 4.833 4.340 0.016 0.000 0.269 362 L C 1.187 178.030 176.870 -0.044 0.000 1.133 362 L CA -0.223 54.586 54.840 -0.052 0.000 0.812 362 L CB 0.318 42.350 42.059 -0.044 0.000 1.125 362 L HN 0.531 nan 8.230 nan 0.000 0.452 363 R N 0.000 120.476 120.500 -0.040 0.000 2.786 363 R HA 0.000 4.350 4.340 0.016 0.000 0.208 363 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 363 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535