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 1tj1_1_A DATA FIRST_RESID 88 DATA SEQUENCE QSVSRAAITA AYRRPETEAV SMLLEQARLP QPVAEQAHKL AYQLADKLRN DATA SEQUENCE QKNASGRAGM XXXXXXXXXX XXXXGVALMC LAEALLRIPD KATRDALXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIRKG VDMAMRLMGE QFVTGETIAE ALANARKLEE KGFRYSYDML DATA SEQUENCE GEAALTAADA QAYMVSYQQA IHAIGKASNG RGIYEGPGIS IKLSALHPRY DATA SEQUENCE SRAQYDRVME ELYPRLKSLT LLARQYDIGI NIDAEESDRL EISLDLLEKL DATA SEQUENCE CFEPELAGWN GIGFVIQAYQ KRCPLVIDYL IDLATRSRRR LMIRLVKGAY DATA SEQUENCE WDSEIKRAQM DGLEGYPVYT RKVYTDVSYL ACAKKLLAVP NLIYPQFATH DATA SEQUENCE NAHTLAAIYQ LAGQNYYPGQ YEFQCLHGMG EPLYEQVTGK VADGKLNRPC DATA SEQUENCE RIYAPVGTHE TLLAYLVRRL LENGANTSFV NRIADTSLPL DELVADPVTA DATA SEQUENCE VEKLAQQEGQ TGLPHPKIPL PRD 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 88 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 88 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 89 S N -0.824 114.880 115.700 0.007 0.000 2.598 89 S HA 0.272 4.743 4.470 0.000 0.000 0.256 89 S C 1.195 175.813 174.600 0.030 0.000 1.350 89 S CA -0.007 58.210 58.200 0.029 0.000 0.984 89 S CB 0.662 63.903 63.200 0.068 0.000 0.930 89 S HN 0.702 nan 8.310 nan 0.000 0.577 90 V N 1.693 121.628 119.914 0.035 0.000 2.324 90 V HA -0.209 3.911 4.120 0.000 0.000 0.250 90 V C 2.958 179.081 176.094 0.048 0.000 1.060 90 V CA 2.472 64.792 62.300 0.034 0.000 1.042 90 V CB -1.569 30.273 31.823 0.031 0.000 0.650 90 V HN 1.072 nan 8.190 nan 0.000 0.450 91 S N -0.378 115.369 115.700 0.079 0.000 2.377 91 S HA -0.110 4.360 4.470 0.000 0.000 0.223 91 S C 2.083 176.734 174.600 0.084 0.000 1.030 91 S CA 0.465 58.731 58.200 0.111 0.000 0.970 91 S CB -0.360 62.948 63.200 0.180 0.000 0.830 91 S HN 0.421 nan 8.310 nan 0.000 0.473 92 R N 1.869 122.399 120.500 0.051 0.000 2.081 92 R HA 0.111 4.452 4.340 0.000 0.000 0.235 92 R C 2.676 178.948 176.300 -0.047 0.000 1.131 92 R CA 1.455 57.518 56.100 -0.063 0.000 0.960 92 R CB -1.405 28.839 30.300 -0.094 0.000 0.856 92 R HN 0.603 nan 8.270 nan 0.000 0.436 93 A N 0.936 123.747 122.820 -0.015 0.000 1.933 93 A HA -0.055 4.265 4.320 0.000 0.000 0.218 93 A C 2.321 179.906 177.584 0.002 0.000 1.175 93 A CA 1.717 53.749 52.037 -0.009 0.000 0.628 93 A CB -0.431 18.569 19.000 -0.001 0.000 0.814 93 A HN 0.356 nan 8.150 nan 0.000 0.444 94 A N -0.386 122.442 122.820 0.013 0.000 2.014 94 A HA 0.047 4.367 4.320 0.000 0.000 0.218 94 A C 2.048 179.643 177.584 0.019 0.000 1.163 94 A CA 1.182 53.233 52.037 0.023 0.000 0.652 94 A CB -0.500 18.521 19.000 0.035 0.000 0.808 94 A HN 0.489 nan 8.150 nan 0.000 0.449 95 I N -0.558 120.012 120.570 -0.000 0.000 2.142 95 I HA -0.229 3.941 4.170 0.000 0.000 0.240 95 I C 2.613 178.707 176.117 -0.037 0.000 1.078 95 I CA 1.794 63.079 61.300 -0.026 0.000 1.343 95 I CB -0.607 37.348 38.000 -0.075 0.000 1.046 95 I HN 0.232 nan 8.210 nan 0.000 0.405 96 T N 0.733 115.263 114.554 -0.040 0.000 2.699 96 T HA -0.224 4.126 4.350 0.000 0.000 0.268 96 T C 1.838 176.577 174.700 0.065 0.000 1.036 96 T CA 1.649 63.746 62.100 -0.004 0.000 1.147 96 T CB -0.322 68.543 68.868 -0.004 0.000 0.862 96 T HN 0.503 nan 8.240 nan 0.000 0.446 97 A N 0.531 123.379 122.820 0.046 0.000 2.119 97 A HA 0.490 4.810 4.320 0.000 0.000 0.216 97 A C 2.283 179.909 177.584 0.070 0.000 1.152 97 A CA 1.118 53.188 52.037 0.055 0.000 0.708 97 A CB -0.421 18.600 19.000 0.035 0.000 0.805 97 A HN 0.481 nan 8.150 nan 0.000 0.460 98 A N -2.183 120.680 122.820 0.073 0.000 2.238 98 A HA 0.206 4.526 4.320 0.000 0.000 0.210 98 A C 1.556 179.220 177.584 0.133 0.000 1.179 98 A CA 0.244 52.331 52.037 0.083 0.000 0.827 98 A CB -0.697 18.343 19.000 0.067 0.000 0.856 98 A HN 0.615 nan 8.150 nan 0.000 0.488 99 Y N 0.781 121.078 120.300 -0.005 0.000 2.029 99 Y HA -0.333 4.218 4.550 0.001 0.000 0.269 99 Y C 1.419 177.303 175.900 -0.027 0.000 1.201 99 Y CA 1.828 59.918 58.100 -0.016 0.000 1.115 99 Y CB 0.098 38.545 38.460 -0.022 0.000 0.945 99 Y HN 0.292 nan 8.280 nan 0.000 0.497 100 R N 0.278 120.865 120.500 0.145 0.000 2.734 100 R HA 0.171 4.511 4.340 0.000 0.000 0.395 100 R C -0.654 175.659 176.300 0.022 0.000 1.096 100 R CA -0.382 55.732 56.100 0.022 0.000 1.071 100 R CB 0.439 30.669 30.300 -0.117 0.000 1.348 100 R HN 0.255 nan 8.270 nan 0.000 0.600 101 R N 0.493 121.022 120.500 0.049 0.000 2.679 101 R HA 0.223 4.563 4.340 0.000 0.000 0.268 101 R C -2.305 174.029 176.300 0.056 0.000 1.044 101 R CA -1.444 54.684 56.100 0.046 0.000 1.105 101 R CB -0.308 30.026 30.300 0.056 0.000 0.989 101 R HN -0.207 nan 8.270 nan 0.000 0.447 102 P HA -0.075 nan 4.420 nan 0.000 0.265 102 P C -0.212 177.145 177.300 0.095 0.000 1.187 102 P CA 0.254 63.397 63.100 0.072 0.000 0.766 102 P CB 0.542 32.274 31.700 0.054 0.000 0.820 103 E N 1.008 121.287 120.200 0.133 0.000 2.153 103 E HA -0.166 4.184 4.350 0.000 0.000 0.194 103 E C 1.630 178.254 176.600 0.040 0.000 0.988 103 E CA 1.839 58.333 56.400 0.156 0.000 0.811 103 E CB -0.297 29.549 29.700 0.244 0.000 0.746 103 E HN 0.642 nan 8.360 nan 0.000 0.466 104 T N -0.725 113.850 114.554 0.034 0.000 2.746 104 T HA -0.215 4.136 4.350 0.000 0.000 0.267 104 T C 1.870 176.564 174.700 -0.010 0.000 1.039 104 T CA 1.384 63.479 62.100 -0.008 0.000 1.142 104 T CB -0.211 68.667 68.868 0.017 0.000 0.866 104 T HN 0.156 nan 8.240 nan 0.000 0.444 105 E N 1.432 121.645 120.200 0.022 0.000 2.047 105 E HA -0.050 4.300 4.350 0.000 0.000 0.191 105 E C 2.504 179.127 176.600 0.039 0.000 0.987 105 E CA 0.958 57.374 56.400 0.027 0.000 0.799 105 E CB -0.382 29.341 29.700 0.038 0.000 0.752 105 E HN 0.620 nan 8.360 nan 0.000 0.449 106 A N 0.423 123.289 122.820 0.077 0.000 1.873 106 A HA -0.109 4.211 4.320 0.000 0.000 0.215 106 A C 2.377 180.009 177.584 0.081 0.000 1.186 106 A CA 1.327 53.445 52.037 0.135 0.000 0.616 106 A CB -0.574 18.583 19.000 0.262 0.000 0.823 106 A HN 0.216 nan 8.150 nan 0.000 0.442 107 V N -0.078 119.822 119.914 -0.023 0.000 2.358 107 V HA -0.194 3.926 4.120 0.000 0.000 0.246 107 V C 2.748 178.768 176.094 -0.124 0.000 1.047 107 V CA 2.204 64.382 62.300 -0.203 0.000 1.035 107 V CB -0.823 30.671 31.823 -0.549 0.000 0.658 107 V HN 0.537 nan 8.190 nan 0.000 0.452 108 S N -0.132 115.521 115.700 -0.079 0.000 2.370 108 S HA -0.201 4.269 4.470 0.000 0.000 0.226 108 S C 1.943 176.533 174.600 -0.017 0.000 1.033 108 S CA 1.874 60.049 58.200 -0.043 0.000 1.011 108 S CB -0.356 62.830 63.200 -0.023 0.000 0.852 108 S HN 0.504 nan 8.310 nan 0.000 0.457 109 M N 0.627 120.228 119.600 0.001 0.000 2.229 109 M HA 0.001 4.481 4.480 0.000 0.000 0.264 109 M C 1.702 178.012 176.300 0.017 0.000 1.063 109 M CA 1.156 56.466 55.300 0.017 0.000 1.114 109 M CB -0.499 32.122 32.600 0.035 0.000 1.387 109 M HN 0.247 nan 8.290 nan 0.000 0.420 110 L N -0.440 120.789 121.223 0.011 0.000 2.313 110 L HA -0.100 4.240 4.340 0.000 0.000 0.214 110 L C 2.303 179.174 176.870 0.001 0.000 1.119 110 L CA 0.323 55.170 54.840 0.012 0.000 0.809 110 L CB -0.455 41.603 42.059 -0.001 0.000 0.933 110 L HN 0.344 nan 8.230 nan 0.000 0.449 111 L N -0.134 121.082 121.223 -0.012 0.000 1.994 111 L HA -0.197 4.143 4.340 0.000 0.000 0.208 111 L C 2.704 179.576 176.870 0.003 0.000 1.071 111 L CA 1.460 56.294 54.840 -0.010 0.000 0.745 111 L CB -0.294 41.755 42.059 -0.017 0.000 0.892 111 L HN 0.336 nan 8.230 nan 0.000 0.431 112 E N -0.243 119.959 120.200 0.005 0.000 2.152 112 E HA -0.188 4.163 4.350 0.000 0.000 0.192 112 E C 2.075 178.681 176.600 0.011 0.000 0.983 112 E CA 0.760 57.165 56.400 0.008 0.000 0.818 112 E CB -0.149 29.555 29.700 0.007 0.000 0.758 112 E HN 0.619 nan 8.360 nan 0.000 0.467 113 Q N 0.173 119.981 119.800 0.014 0.000 2.170 113 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 113 Q C 1.900 177.911 176.000 0.018 0.000 0.976 113 Q CA 1.409 57.222 55.803 0.016 0.000 0.858 113 Q CB -0.081 28.671 28.738 0.022 0.000 0.907 113 Q HN 0.178 nan 8.270 nan 0.000 0.433 114 A N 1.047 123.880 122.820 0.020 0.000 2.147 114 A HA 0.005 4.325 4.320 0.000 0.000 0.211 114 A C 1.082 178.684 177.584 0.030 0.000 1.160 114 A CA -0.293 51.761 52.037 0.028 0.000 0.781 114 A CB -0.048 18.973 19.000 0.035 0.000 0.842 114 A HN 0.107 nan 8.150 nan 0.000 0.475 115 R N 0.550 121.064 120.500 0.023 0.000 2.421 115 R HA 0.237 4.577 4.340 0.000 0.000 0.305 115 R C -1.178 175.137 176.300 0.024 0.000 1.039 115 R CA -0.300 55.815 56.100 0.024 0.000 1.003 115 R CB -0.012 30.298 30.300 0.017 0.000 0.959 115 R HN 0.193 nan 8.270 nan 0.000 0.427 116 L N 8.259 129.503 121.223 0.034 0.000 2.360 116 L HA 0.240 4.580 4.340 0.000 0.000 0.276 116 L C -1.816 175.068 176.870 0.023 0.000 1.121 116 L CA -1.450 53.408 54.840 0.029 0.000 0.845 116 L CB 0.837 42.923 42.059 0.046 0.000 1.143 116 L HN 0.621 nan 8.230 nan 0.000 0.452 117 P HA 0.041 nan 4.420 nan 0.000 0.265 117 P C 0.736 178.044 177.300 0.014 0.000 1.187 117 P CA 0.380 63.487 63.100 0.012 0.000 0.766 117 P CB 0.449 32.154 31.700 0.008 0.000 0.820 118 Q N 5.596 125.402 119.800 0.010 0.000 2.094 118 Q HA -0.252 4.088 4.340 0.000 0.000 0.217 118 Q C -0.536 175.471 176.000 0.012 0.000 1.046 118 Q CA 3.147 58.955 55.803 0.008 0.000 0.911 118 Q CB -3.397 nan 28.738 nan 0.000 1.038 118 Q HN 0.582 nan 8.270 nan 0.000 0.422 119 P HA -0.023 nan 4.420 nan 0.000 0.218 119 P C 1.554 178.870 177.300 0.026 0.000 1.152 119 P CA 1.381 64.491 63.100 0.017 0.000 0.826 119 P CB -0.248 31.460 31.700 0.014 0.000 0.790 120 V N 1.148 121.077 119.914 0.024 0.000 2.343 120 V HA -0.229 3.891 4.120 0.000 0.000 0.247 120 V C 2.850 178.971 176.094 0.044 0.000 1.051 120 V CA 2.183 64.500 62.300 0.029 0.000 1.036 120 V CB -1.777 30.055 31.823 0.015 0.000 0.654 120 V HN 0.100 nan 8.190 nan 0.000 0.451 121 A N 0.898 123.746 122.820 0.047 0.000 1.940 121 A HA -0.246 4.074 4.320 0.000 0.000 0.219 121 A C 2.431 180.071 177.584 0.094 0.000 1.176 121 A CA 2.342 54.423 52.037 0.073 0.000 0.631 121 A CB -0.527 18.506 19.000 0.056 0.000 0.814 121 A HN 0.740 nan 8.150 nan 0.000 0.446 122 E N -1.285 118.953 120.200 0.064 0.000 2.112 122 E HA -0.147 4.203 4.350 0.000 0.000 0.190 122 E C 1.863 178.524 176.600 0.101 0.000 0.979 122 E CA 1.054 57.496 56.400 0.070 0.000 0.814 122 E CB -0.824 28.891 29.700 0.025 0.000 0.762 122 E HN 0.701 nan 8.360 nan 0.000 0.460 123 Q N 0.283 120.130 119.800 0.078 0.000 2.167 123 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 123 Q C 2.430 178.482 176.000 0.085 0.000 0.970 123 Q CA 1.728 57.579 55.803 0.080 0.000 0.855 123 Q CB -0.710 28.073 28.738 0.076 0.000 0.911 123 Q HN 0.635 nan 8.270 nan 0.000 0.438 124 A N 0.091 122.963 122.820 0.086 0.000 1.873 124 A HA -0.219 4.101 4.320 0.000 0.000 0.215 124 A C 1.966 179.605 177.584 0.091 0.000 1.186 124 A CA 1.763 53.828 52.037 0.047 0.000 0.616 124 A CB -0.876 18.129 19.000 0.008 0.000 0.823 124 A HN 0.468 nan 8.150 nan 0.000 0.442 125 H N -0.034 119.087 119.070 0.084 0.000 2.319 125 H HA -0.168 4.388 4.556 0.000 0.000 0.297 125 H C 2.087 177.478 175.328 0.104 0.000 1.097 125 H CA 2.396 58.515 56.048 0.118 0.000 1.285 125 H CB -0.065 29.749 29.762 0.086 0.000 1.368 125 H HN 0.472 nan 8.280 nan 0.000 0.495 126 K N -0.434 120.045 120.400 0.131 0.000 2.057 126 K HA -0.131 4.189 4.320 0.000 0.000 0.207 126 K C 2.169 178.787 176.600 0.030 0.000 1.049 126 K CA 1.321 57.648 56.287 0.066 0.000 0.931 126 K CB -0.200 32.340 32.500 0.067 0.000 0.714 126 K HN 0.299 nan 8.250 nan 0.000 0.440 127 L N 0.996 122.218 121.223 -0.002 0.000 2.027 127 L HA -0.046 4.294 4.340 0.000 0.000 0.206 127 L C 2.190 179.006 176.870 -0.090 0.000 1.074 127 L CA 2.064 56.864 54.840 -0.067 0.000 0.745 127 L CB -0.795 41.194 42.059 -0.117 0.000 0.898 127 L HN 0.206 nan 8.230 nan 0.000 0.433 128 A N -1.236 121.534 122.820 -0.083 0.000 1.883 128 A HA -0.314 4.006 4.320 0.000 0.000 0.217 128 A C 2.340 179.885 177.584 -0.065 0.000 1.186 128 A CA 1.990 53.974 52.037 -0.089 0.000 0.624 128 A CB -1.338 17.647 19.000 -0.024 0.000 0.822 128 A HN 0.649 nan 8.150 nan 0.000 0.444 129 Y N 0.499 120.684 120.300 -0.192 0.000 2.128 129 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 129 Y C 2.653 178.491 175.900 -0.104 0.000 1.154 129 Y CA 2.503 60.499 58.100 -0.172 0.000 1.149 129 Y CB -0.348 37.981 38.460 -0.218 0.000 0.976 129 Y HN 0.451 nan 8.280 nan 0.000 0.505 130 Q N -0.104 119.753 119.800 0.095 0.000 2.050 130 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 130 Q C 2.309 178.261 176.000 -0.081 0.000 0.980 130 Q CA 2.137 57.955 55.803 0.025 0.000 0.840 130 Q CB -0.323 28.424 28.738 0.014 0.000 0.898 130 Q HN 0.521 nan 8.270 nan 0.000 0.424 131 L N 0.089 121.244 121.223 -0.114 0.000 2.017 131 L HA -0.205 4.135 4.340 0.000 0.000 0.208 131 L C 2.528 179.328 176.870 -0.117 0.000 1.073 131 L CA 1.174 55.929 54.840 -0.142 0.000 0.745 131 L CB -0.633 41.306 42.059 -0.201 0.000 0.894 131 L HN 0.219 nan 8.230 nan 0.000 0.432 132 A N -0.555 122.199 122.820 -0.109 0.000 1.930 132 A HA -0.242 4.078 4.320 0.000 0.000 0.217 132 A C 2.017 179.490 177.584 -0.186 0.000 1.175 132 A CA 1.798 53.787 52.037 -0.080 0.000 0.627 132 A CB -0.538 18.434 19.000 -0.046 0.000 0.815 132 A HN 0.416 nan 8.150 nan 0.000 0.443 133 D N -0.079 120.152 120.400 -0.281 0.000 2.092 133 D HA -0.152 4.488 4.640 0.000 0.000 0.193 133 D C 1.875 178.092 176.300 -0.139 0.000 0.994 133 D CA 1.523 55.365 54.000 -0.263 0.000 0.828 133 D CB -0.188 40.449 40.800 -0.271 0.000 0.963 133 D HN 0.442 nan 8.370 nan 0.000 0.450 134 K N -0.582 119.754 120.400 -0.106 0.000 2.147 134 K HA -0.125 4.195 4.320 0.000 0.000 0.205 134 K C 2.008 178.565 176.600 -0.071 0.000 1.049 134 K CA 0.340 56.583 56.287 -0.074 0.000 0.936 134 K CB -0.049 32.412 32.500 -0.066 0.000 0.722 134 K HN 0.112 nan 8.250 nan 0.000 0.446 135 L N 1.224 122.399 121.223 -0.079 0.000 2.005 135 L HA -0.120 4.220 4.340 0.000 0.000 0.207 135 L C 2.346 179.173 176.870 -0.073 0.000 1.072 135 L CA 1.641 56.443 54.840 -0.064 0.000 0.744 135 L CB -0.512 41.523 42.059 -0.040 0.000 0.895 135 L HN 0.046 nan 8.230 nan 0.000 0.433 136 R N -0.357 120.086 120.500 -0.096 0.000 2.081 136 R HA -0.105 4.236 4.340 0.000 0.000 0.235 136 R C 0.591 176.843 176.300 -0.079 0.000 1.131 136 R CA 1.825 57.864 56.100 -0.102 0.000 0.960 136 R CB -0.092 30.130 30.300 -0.129 0.000 0.856 136 R HN 0.513 nan 8.270 nan 0.000 0.436 137 N N -0.430 118.226 118.700 -0.074 0.000 2.458 137 N HA 0.059 4.799 4.740 0.000 0.000 0.274 137 N C 0.920 176.403 175.510 -0.045 0.000 1.242 137 N CA 0.118 53.133 53.050 -0.057 0.000 0.904 137 N CB 1.317 39.769 38.487 -0.057 0.000 1.206 137 N HN 0.247 nan 8.380 nan 0.000 0.510 138 Q N 1.509 121.282 119.800 -0.044 0.000 2.020 138 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 138 Q C 1.265 177.249 176.000 -0.028 0.000 0.982 138 Q CA 1.297 57.080 55.803 -0.034 0.000 0.838 138 Q CB -0.607 28.110 28.738 -0.034 0.000 0.899 138 Q HN 0.369 nan 8.270 nan 0.000 0.423 139 K N 0.606 120.989 120.400 -0.029 0.000 3.095 139 K HA 0.255 4.575 4.320 0.000 0.000 0.220 139 K C -0.223 176.363 176.600 -0.024 0.000 1.216 139 K CA -0.103 56.170 56.287 -0.024 0.000 1.167 139 K CB 0.171 32.657 32.500 -0.024 0.000 1.199 139 K HN 0.450 nan 8.250 nan 0.000 0.458 140 N N 1.017 119.701 118.700 -0.025 0.000 2.721 140 N HA -0.265 4.475 4.740 0.000 0.000 0.249 140 N C 0.573 176.067 175.510 -0.028 0.000 1.072 140 N CA 0.686 53.721 53.050 -0.024 0.000 0.710 140 N CB -0.879 37.598 38.487 -0.018 0.000 0.993 140 N HN 0.543 nan 8.380 nan 0.000 0.547 141 A N -1.008 121.791 122.820 -0.035 0.000 1.972 141 A HA 0.067 4.387 4.320 0.000 0.000 0.219 141 A C 2.441 180.002 177.584 -0.038 0.000 1.169 141 A CA 2.302 54.317 52.037 -0.038 0.000 0.635 141 A CB -0.786 18.187 19.000 -0.046 0.000 0.810 141 A HN 0.720 nan 8.150 nan 0.000 0.446 142 S N -0.889 114.787 115.700 -0.040 0.000 2.456 142 S HA 0.318 4.788 4.470 0.000 0.000 0.224 142 S C 1.978 176.562 174.600 -0.026 0.000 1.035 142 S CA 1.039 59.216 58.200 -0.037 0.000 0.940 142 S CB -0.586 62.587 63.200 -0.045 0.000 0.799 142 S HN 0.665 nan 8.310 nan 0.000 0.508 143 G N 0.766 109.553 108.800 -0.022 0.000 2.509 143 G HA2 -0.067 3.894 3.960 0.000 0.000 0.218 143 G HA3 -0.067 3.894 3.960 0.000 0.000 0.218 143 G C 1.629 176.520 174.900 -0.015 0.000 1.124 143 G CA 0.420 45.511 45.100 -0.015 0.000 0.776 143 G HN 0.535 nan 8.290 nan 0.000 0.547 144 R N -0.140 120.349 120.500 -0.018 0.000 2.223 144 R HA 0.304 4.644 4.340 0.000 0.000 0.198 144 R C 2.831 179.120 176.300 -0.017 0.000 0.984 144 R CA 0.634 56.724 56.100 -0.017 0.000 1.018 144 R CB -0.003 30.286 30.300 -0.018 0.000 0.945 144 R HN 0.273 nan 8.270 nan 0.000 0.479 145 A N 0.724 123.532 122.820 -0.020 0.000 1.969 145 A HA -0.055 4.265 4.320 0.000 0.000 0.218 145 A C 2.269 179.843 177.584 -0.015 0.000 1.169 145 A CA 1.553 53.578 52.037 -0.020 0.000 0.635 145 A CB -1.014 nan 19.000 nan 0.000 0.810 145 A HN 0.420 nan 8.150 nan 0.000 0.445 146 G N -1.180 107.611 108.800 -0.014 0.000 2.499 146 G HA2 0.138 4.098 3.960 0.000 0.000 0.221 146 G HA3 0.138 4.098 3.960 0.000 0.000 0.221 146 G C 0.774 175.669 174.900 -0.009 0.000 1.109 146 G CA 1.874 46.968 45.100 -0.010 0.000 0.749 146 G HN 0.871 nan 8.290 nan 0.000 0.568 163 V N 2.109 122.018 119.914 -0.007 0.000 2.379 163 V HA 0.133 4.253 4.120 0.000 0.000 0.245 163 V C 3.176 179.266 176.094 -0.007 0.000 1.044 163 V CA 2.751 65.046 62.300 -0.007 0.000 1.036 163 V CB -0.182 31.636 31.823 -0.008 0.000 0.664 163 V HN 0.533 nan 8.190 nan 0.000 0.453 164 A N -0.341 122.475 122.820 -0.006 0.000 1.930 164 A HA -0.182 4.139 4.320 0.000 0.000 0.217 164 A C 2.117 179.698 177.584 -0.005 0.000 1.175 164 A CA 1.872 53.906 52.037 -0.005 0.000 0.627 164 A CB -0.530 18.467 19.000 -0.005 0.000 0.815 164 A HN 0.455 nan 8.150 nan 0.000 0.443 165 L N -0.801 120.419 121.223 -0.005 0.000 2.046 165 L HA -0.160 4.180 4.340 0.000 0.000 0.208 165 L C 2.357 179.224 176.870 -0.005 0.000 1.077 165 L CA 1.914 56.751 54.840 -0.005 0.000 0.747 165 L CB -0.408 41.648 42.059 -0.005 0.000 0.896 165 L HN 0.307 nan 8.230 nan 0.000 0.432 166 M N -1.540 118.057 119.600 -0.006 0.000 2.175 166 M HA -0.213 4.267 4.480 0.000 0.000 0.264 166 M C 2.437 178.733 176.300 -0.006 0.000 1.063 166 M CA 1.463 56.760 55.300 -0.006 0.000 1.119 166 M CB -1.665 30.931 32.600 -0.007 0.000 1.377 166 M HN 0.397 nan 8.290 nan 0.000 0.415 167 C N 0.151 119.448 119.300 -0.006 0.000 2.422 167 C HA -0.100 4.360 4.460 0.000 0.000 0.279 167 C C 2.809 177.796 174.990 -0.005 0.000 1.305 167 C CA 0.394 59.409 59.018 -0.005 0.000 1.757 167 C CB -1.248 26.489 27.740 -0.005 0.000 1.962 167 C HN 0.518 nan 8.230 nan 0.000 0.499 168 L N 1.371 122.592 121.223 -0.004 0.000 2.095 168 L HA 0.018 4.358 4.340 0.000 0.000 0.204 168 L C 2.684 179.552 176.870 -0.004 0.000 1.080 168 L CA 1.961 56.798 54.840 -0.004 0.000 0.759 168 L CB -1.061 40.996 42.059 -0.004 0.000 0.914 168 L HN 0.301 nan 8.230 nan 0.000 0.439 169 A N -0.249 122.568 122.820 -0.004 0.000 1.972 169 A HA -0.259 4.062 4.320 0.000 0.000 0.219 169 A C 2.188 179.769 177.584 -0.004 0.000 1.169 169 A CA 1.736 53.770 52.037 -0.004 0.000 0.635 169 A CB -0.453 18.544 19.000 -0.005 0.000 0.810 169 A HN 0.617 nan 8.150 nan 0.000 0.446 170 E N -0.065 120.132 120.200 -0.004 0.000 2.046 170 E HA -0.063 4.287 4.350 0.000 0.000 0.190 170 E C 2.134 178.732 176.600 -0.004 0.000 0.982 170 E CA 0.910 57.308 56.400 -0.004 0.000 0.800 170 E CB -0.267 29.430 29.700 -0.005 0.000 0.756 170 E HN 0.492 nan 8.360 nan 0.000 0.449 171 A N 1.198 124.016 122.820 -0.004 0.000 1.933 171 A HA -0.135 4.185 4.320 0.000 0.000 0.218 171 A C 2.214 179.796 177.584 -0.003 0.000 1.175 171 A CA 1.039 53.074 52.037 -0.003 0.000 0.628 171 A CB -0.623 18.375 19.000 -0.003 0.000 0.814 171 A HN 0.329 nan 8.150 nan 0.000 0.444 172 L N -0.870 120.351 121.223 -0.003 0.000 2.093 172 L HA -0.129 4.211 4.340 0.000 0.000 0.208 172 L C 2.338 179.206 176.870 -0.003 0.000 1.085 172 L CA 0.918 55.756 54.840 -0.003 0.000 0.755 172 L CB -0.380 41.677 42.059 -0.003 0.000 0.904 172 L HN 0.361 nan 8.230 nan 0.000 0.435 173 L N -0.752 120.470 121.223 -0.003 0.000 2.376 173 L HA -0.110 4.230 4.340 0.000 0.000 0.219 173 L C 2.280 179.148 176.870 -0.003 0.000 1.133 173 L CA 0.694 55.532 54.840 -0.003 0.000 0.816 173 L CB -0.284 41.773 42.059 -0.003 0.000 0.933 173 L HN 0.183 nan 8.230 nan 0.000 0.449 174 R N -0.250 120.248 120.500 -0.003 0.000 2.310 174 R HA 0.159 4.499 4.340 0.000 0.000 0.202 174 R C 0.308 176.607 176.300 -0.002 0.000 0.933 174 R CA 0.017 56.116 56.100 -0.003 0.000 1.054 174 R CB 0.031 30.329 30.300 -0.003 0.000 0.985 174 R HN 0.248 nan 8.270 nan 0.000 0.489 175 I N 2.581 123.150 120.570 -0.002 0.000 2.436 175 I HA 0.043 4.213 4.170 0.000 0.000 0.289 175 I C -1.438 174.678 176.117 -0.002 0.000 1.083 175 I CA -1.768 59.531 61.300 -0.002 0.000 1.372 175 I CB 1.292 39.291 38.000 -0.002 0.000 1.408 175 I HN -0.161 nan 8.210 nan 0.000 0.516 176 P HA -0.069 nan 4.420 nan 0.000 0.218 176 P C -0.319 176.980 177.300 -0.001 0.000 1.149 176 P CA 1.241 64.340 63.100 -0.002 0.000 0.817 176 P CB 0.189 31.889 31.700 -0.001 0.000 0.785 177 D N -0.798 119.601 120.400 -0.001 0.000 2.308 177 D HA 0.079 4.719 4.640 0.000 0.000 0.242 177 D C 0.750 177.049 176.300 -0.001 0.000 1.059 177 D CA -0.460 53.539 54.000 -0.001 0.000 0.830 177 D CB 1.858 42.657 40.800 -0.001 0.000 1.161 177 D HN -0.086 nan 8.370 nan 0.000 0.494 178 K N 1.740 122.139 120.400 -0.001 0.000 2.152 178 K HA -0.173 4.147 4.320 0.000 0.000 0.206 178 K C 1.633 178.232 176.600 -0.001 0.000 1.048 178 K CA 1.073 57.359 56.287 -0.001 0.000 0.933 178 K CB 0.191 32.690 32.500 -0.001 0.000 0.721 178 K HN 0.453 nan 8.250 nan 0.000 0.447 179 A N 0.428 123.247 122.820 -0.001 0.000 1.841 179 A HA -0.125 4.195 4.320 0.000 0.000 0.214 179 A C 2.160 179.743 177.584 -0.001 0.000 1.195 179 A CA 2.079 54.115 52.037 -0.001 0.000 0.611 179 A CB -1.078 17.922 19.000 -0.001 0.000 0.835 179 A HN 0.363 nan 8.150 nan 0.000 0.443 180 T N -0.340 114.213 114.554 -0.001 0.000 2.653 180 T HA -0.249 4.101 4.350 0.000 0.000 0.268 180 T C 2.057 176.756 174.700 -0.001 0.000 1.035 180 T CA 1.834 63.933 62.100 -0.001 0.000 1.154 180 T CB -0.334 68.533 68.868 -0.001 0.000 0.862 180 T HN 0.557 nan 8.240 nan 0.000 0.441 181 R N 0.883 121.382 120.500 -0.002 0.000 2.080 181 R HA -0.160 4.180 4.340 0.000 0.000 0.236 181 R C 1.993 178.292 176.300 -0.002 0.000 1.137 181 R CA 2.085 58.184 56.100 -0.002 0.000 0.943 181 R CB -0.321 29.978 30.300 -0.002 0.000 0.846 181 R HN 0.344 nan 8.270 nan 0.000 0.431 182 D N 0.148 120.547 120.400 -0.002 0.000 2.117 182 D HA -0.120 4.520 4.640 0.000 0.000 0.198 182 D C 1.728 178.027 176.300 -0.002 0.000 0.982 182 D CA 1.489 55.488 54.000 -0.002 0.000 0.828 182 D CB -0.287 40.512 40.800 -0.002 0.000 0.967 182 D HN 0.416 nan 8.370 nan 0.000 0.464 183 A N 0.399 123.218 122.820 -0.001 0.000 2.015 183 A HA -0.044 4.276 4.320 0.000 0.000 0.219 183 A C 1.378 178.961 177.584 -0.001 0.000 1.163 183 A CA 0.374 52.410 52.037 -0.001 0.000 0.646 183 A CB -0.378 18.621 19.000 -0.001 0.000 0.806 183 A HN 0.195 nan 8.150 nan 0.000 0.448 245 R N 1.694 122.200 120.500 0.009 0.000 2.115 245 R HA -0.087 4.253 4.340 0.000 0.000 0.230 245 R C 2.075 178.378 176.300 0.005 0.000 1.111 245 R CA 2.182 58.288 56.100 0.010 0.000 0.976 245 R CB -1.135 29.171 30.300 0.010 0.000 0.870 245 R HN 0.240 nan 8.270 nan 0.000 0.445 246 K N -0.421 119.979 120.400 0.001 0.000 2.116 246 K HA 0.038 4.358 4.320 0.000 0.000 0.203 246 K C 2.534 179.132 176.600 -0.004 0.000 1.052 246 K CA 0.949 57.232 56.287 -0.006 0.000 0.952 246 K CB -0.850 31.645 32.500 -0.008 0.000 0.729 246 K HN 0.677 nan 8.250 nan 0.000 0.446 247 G N -0.070 108.732 108.800 0.002 0.000 2.422 247 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 247 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 247 G C 1.539 176.445 174.900 0.011 0.000 1.140 247 G CA 0.978 46.081 45.100 0.006 0.000 0.775 247 G HN 0.370 nan 8.290 nan 0.000 0.545 248 V N 0.935 120.857 119.914 0.013 0.000 2.283 248 V HA -0.121 3.999 4.120 0.000 0.000 0.243 248 V C 2.434 178.541 176.094 0.022 0.000 1.039 248 V CA 2.182 64.495 62.300 0.021 0.000 1.016 248 V CB -0.396 31.441 31.823 0.024 0.000 0.650 248 V HN 0.417 nan 8.190 nan 0.000 0.449 249 D N -0.477 119.930 120.400 0.011 0.000 2.158 249 D HA -0.267 4.373 4.640 0.000 0.000 0.197 249 D C 2.137 178.434 176.300 -0.005 0.000 0.995 249 D CA 2.009 56.009 54.000 -0.000 0.000 0.846 249 D CB -0.086 40.696 40.800 -0.031 0.000 0.941 249 D HN 0.405 nan 8.370 nan 0.000 0.456 250 M N -0.410 119.187 119.600 -0.006 0.000 2.123 250 M HA -0.012 4.468 4.480 0.000 0.000 0.263 250 M C 2.056 178.367 176.300 0.018 0.000 1.069 250 M CA 1.686 56.985 55.300 -0.003 0.000 1.133 250 M CB -0.019 32.578 32.600 -0.005 0.000 1.356 250 M HN 0.047 nan 8.290 nan 0.000 0.415 251 A N 0.743 123.577 122.820 0.024 0.000 1.972 251 A HA -0.193 4.127 4.320 0.000 0.000 0.219 251 A C 2.292 179.909 177.584 0.054 0.000 1.169 251 A CA 1.832 53.890 52.037 0.035 0.000 0.635 251 A CB -0.933 18.086 19.000 0.032 0.000 0.810 251 A HN 0.759 nan 8.150 nan 0.000 0.446 252 M N 0.463 120.099 119.600 0.059 0.000 2.067 252 M HA -0.216 4.265 4.480 0.000 0.000 0.260 252 M C 2.361 178.724 176.300 0.106 0.000 1.069 252 M CA 2.356 57.708 55.300 0.087 0.000 1.117 252 M CB -0.328 32.323 32.600 0.085 0.000 1.334 252 M HN 0.590 nan 8.290 nan 0.000 0.407 253 R N -0.124 120.427 120.500 0.085 0.000 2.148 253 R HA -0.087 4.253 4.340 0.000 0.000 0.223 253 R C 1.879 178.227 176.300 0.080 0.000 1.088 253 R CA 1.036 57.193 56.100 0.095 0.000 0.985 253 R CB -0.776 29.572 30.300 0.080 0.000 0.880 253 R HN 0.288 nan 8.270 nan 0.000 0.451 254 L N 1.108 122.366 121.223 0.059 0.000 2.027 254 L HA 0.068 4.408 4.340 0.000 0.000 0.206 254 L C 2.415 179.312 176.870 0.045 0.000 1.074 254 L CA 1.743 56.608 54.840 0.041 0.000 0.745 254 L CB -0.419 41.656 42.059 0.028 0.000 0.898 254 L HN 0.220 nan 8.230 nan 0.000 0.433 255 M N -1.792 117.852 119.600 0.074 0.000 2.394 255 M HA -0.030 4.450 4.480 0.000 0.000 0.264 255 M C 1.916 178.306 176.300 0.150 0.000 1.073 255 M CA 1.227 56.583 55.300 0.093 0.000 1.111 255 M CB -0.515 32.163 32.600 0.130 0.000 1.401 255 M HN 0.347 nan 8.290 nan 0.000 0.448 256 G N -0.211 108.709 108.800 0.200 0.000 2.494 256 G HA2 -0.083 3.878 3.960 0.000 0.000 0.216 256 G HA3 -0.083 3.878 3.960 0.000 0.000 0.216 256 G C 1.453 176.497 174.900 0.241 0.000 1.140 256 G CA 0.912 46.217 45.100 0.340 0.000 0.801 256 G HN 0.512 nan 8.290 nan 0.000 0.536 257 E N 1.667 121.930 120.200 0.105 0.000 2.118 257 E HA -0.284 4.066 4.350 0.000 0.000 0.195 257 E C 2.303 178.913 176.600 0.017 0.000 0.992 257 E CA 1.815 58.258 56.400 0.072 0.000 0.804 257 E CB -0.956 28.767 29.700 0.038 0.000 0.741 257 E HN 0.814 nan 8.360 nan 0.000 0.458 258 Q N -1.422 118.274 119.800 -0.174 0.000 2.291 258 Q HA -0.029 4.311 4.340 0.000 0.000 0.206 258 Q C 1.652 177.447 176.000 -0.342 0.000 0.976 258 Q CA 1.559 57.153 55.803 -0.349 0.000 0.875 258 Q CB -0.432 27.956 28.738 -0.584 0.000 0.927 258 Q HN 0.635 nan 8.270 nan 0.000 0.450 259 F N 0.701 120.755 119.950 0.174 0.000 2.727 259 F HA 0.264 4.791 4.527 0.000 0.000 0.302 259 F C 0.152 176.195 175.800 0.405 0.000 1.097 259 F CA -0.666 57.514 58.000 0.299 0.000 1.330 259 F CB 1.064 40.281 39.000 0.360 0.000 1.084 259 F HN -0.173 nan 8.300 nan 0.000 0.578 260 V N 0.825 120.998 119.914 0.432 0.000 2.398 260 V HA 0.108 4.228 4.120 0.000 0.000 0.286 260 V C 1.132 177.291 176.094 0.108 0.000 1.026 260 V CA -0.163 62.279 62.300 0.238 0.000 0.868 260 V CB 1.324 33.239 31.823 0.155 0.000 0.982 260 V HN 0.344 nan 8.190 nan 0.000 0.443 261 T N 1.080 115.570 114.554 -0.107 0.000 2.978 261 T HA 0.324 4.675 4.350 0.000 0.000 0.262 261 T C 0.774 175.407 174.700 -0.112 0.000 1.063 261 T CA 0.733 62.650 62.100 -0.306 0.000 1.140 261 T CB 0.247 68.907 68.868 -0.346 0.000 0.886 261 T HN 1.107 nan 8.240 nan 0.000 0.470 262 G N -0.444 108.322 108.800 -0.057 0.000 2.523 262 G HA2 0.434 4.395 3.960 0.000 0.000 0.291 262 G HA3 0.434 4.395 3.960 0.000 0.000 0.291 262 G C -0.320 174.560 174.900 -0.034 0.000 1.450 262 G CA -0.481 44.593 45.100 -0.044 0.000 0.790 262 G HN 0.021 nan 8.290 nan 0.000 0.496 263 E N -0.871 119.309 120.200 -0.033 0.000 2.230 263 E HA 0.044 4.394 4.350 0.000 0.000 0.192 263 E C 1.111 177.680 176.600 -0.051 0.000 0.987 263 E CA 1.346 57.726 56.400 -0.034 0.000 0.841 263 E CB 0.300 29.983 29.700 -0.028 0.000 0.783 263 E HN 0.582 nan 8.360 nan 0.000 0.481 264 T N -1.884 112.632 114.554 -0.064 0.000 2.916 264 T HA 0.332 4.682 4.350 0.000 0.000 0.292 264 T C 0.789 175.421 174.700 -0.115 0.000 1.055 264 T CA -0.817 61.236 62.100 -0.079 0.000 1.009 264 T CB 1.944 70.769 68.868 -0.072 0.000 1.118 264 T HN -0.127 nan 8.240 nan 0.000 0.497 265 I N 1.823 122.313 120.570 -0.135 0.000 2.286 265 I HA 0.062 4.233 4.170 0.000 0.000 0.248 265 I C 2.557 178.525 176.117 -0.249 0.000 1.115 265 I CA 1.919 63.087 61.300 -0.221 0.000 1.392 265 I CB -0.923 36.951 38.000 -0.209 0.000 1.065 265 I HN 0.900 nan 8.210 nan 0.000 0.418 266 A N -0.143 122.574 122.820 -0.171 0.000 1.908 266 A HA -0.296 4.024 4.320 0.000 0.000 0.218 266 A C 2.391 179.888 177.584 -0.144 0.000 1.181 266 A CA 2.049 53.995 52.037 -0.151 0.000 0.627 266 A CB -0.903 18.034 19.000 -0.104 0.000 0.818 266 A HN 0.634 nan 8.150 nan 0.000 0.445 267 E N -0.084 120.043 120.200 -0.122 0.000 2.051 267 E HA -0.130 4.220 4.350 0.000 0.000 0.192 267 E C 2.167 178.691 176.600 -0.126 0.000 0.991 267 E CA 1.146 57.485 56.400 -0.102 0.000 0.799 267 E CB -0.317 29.338 29.700 -0.076 0.000 0.748 267 E HN 0.500 nan 8.360 nan 0.000 0.449 268 A N 1.240 123.965 122.820 -0.160 0.000 1.883 268 A HA -0.178 4.143 4.320 0.000 0.000 0.217 268 A C 2.267 179.701 177.584 -0.250 0.000 1.186 268 A CA 1.421 53.352 52.037 -0.177 0.000 0.624 268 A CB -0.778 18.122 19.000 -0.168 0.000 0.822 268 A HN 0.357 nan 8.150 nan 0.000 0.444 269 L N -0.958 120.051 121.223 -0.357 0.000 2.141 269 L HA -0.157 4.183 4.340 0.000 0.000 0.209 269 L C 2.963 179.723 176.870 -0.183 0.000 1.094 269 L CA 0.895 55.536 54.840 -0.332 0.000 0.763 269 L CB -0.387 41.471 42.059 -0.335 0.000 0.908 269 L HN 0.444 nan 8.230 nan 0.000 0.437 270 A N -0.116 122.616 122.820 -0.146 0.000 2.121 270 A HA -0.149 4.171 4.320 0.000 0.000 0.218 270 A C 1.647 179.186 177.584 -0.075 0.000 1.154 270 A CA 1.412 53.394 52.037 -0.093 0.000 0.679 270 A CB -0.639 18.315 19.000 -0.076 0.000 0.795 270 A HN 0.579 nan 8.150 nan 0.000 0.458 271 N N -0.453 118.189 118.700 -0.096 0.000 2.270 271 N HA 0.283 5.023 4.740 0.000 0.000 0.198 271 N C 1.470 176.924 175.510 -0.093 0.000 1.117 271 N CA 0.347 53.353 53.050 -0.073 0.000 0.845 271 N CB 0.186 38.632 38.487 -0.069 0.000 0.980 271 N HN 0.434 nan 8.380 nan 0.000 0.486 272 A N 1.708 124.444 122.820 -0.140 0.000 1.933 272 A HA -0.176 4.144 4.320 0.000 0.000 0.218 272 A C 2.567 180.162 177.584 0.019 0.000 1.175 272 A CA 1.818 53.738 52.037 -0.195 0.000 0.628 272 A CB -0.787 18.133 19.000 -0.135 0.000 0.814 272 A HN 0.416 nan 8.150 nan 0.000 0.444 273 R N -0.063 120.456 120.500 0.032 0.000 2.083 273 R HA -0.156 4.184 4.340 0.000 0.000 0.237 273 R C 2.343 178.708 176.300 0.107 0.000 1.137 273 R CA 2.558 58.702 56.100 0.074 0.000 0.951 273 R CB -1.527 28.800 30.300 0.045 0.000 0.851 273 R HN 0.551 nan 8.270 nan 0.000 0.434 274 K N 0.345 120.800 120.400 0.091 0.000 2.000 274 K HA -0.073 4.247 4.320 0.000 0.000 0.218 274 K C 2.375 179.064 176.600 0.148 0.000 1.053 274 K CA 2.087 58.434 56.287 0.099 0.000 0.946 274 K CB -0.820 31.725 32.500 0.076 0.000 0.723 274 K HN 0.598 nan 8.250 nan 0.000 0.446 275 L N 0.004 121.342 121.223 0.191 0.000 2.341 275 L HA 0.098 4.438 4.340 0.000 0.000 0.214 275 L C 2.742 179.836 176.870 0.373 0.000 1.115 275 L CA 1.110 56.095 54.840 0.241 0.000 0.820 275 L CB -0.320 41.741 42.059 0.003 0.000 0.944 275 L HN 0.393 nan 8.230 nan 0.000 0.452 276 E N 0.500 120.899 120.200 0.332 0.000 2.204 276 E HA -0.221 4.129 4.350 0.000 0.000 0.195 276 E C 2.273 178.994 176.600 0.202 0.000 0.990 276 E CA 1.301 57.874 56.400 0.288 0.000 0.821 276 E CB 0.114 29.968 29.700 0.256 0.000 0.750 276 E HN 0.612 nan 8.360 nan 0.000 0.477 277 E N 1.338 121.642 120.200 0.174 0.000 2.285 277 E HA -0.107 4.243 4.350 0.000 0.000 0.194 277 E C 1.576 178.254 176.600 0.130 0.000 0.997 277 E CA 0.776 57.254 56.400 0.129 0.000 0.845 277 E CB -0.395 nan 29.700 nan 0.000 0.782 277 E HN 0.116 nan 8.360 nan 0.000 0.491 278 K N -1.544 118.967 120.400 0.184 0.000 2.459 278 K HA 0.238 4.559 4.320 0.000 0.000 0.193 278 K C 1.143 177.797 176.600 0.089 0.000 1.030 278 K CA 0.456 56.848 56.287 0.175 0.000 1.026 278 K CB 0.504 33.180 32.500 0.293 0.000 0.809 278 K HN 0.448 nan 8.250 nan 0.000 0.504 279 G N 0.639 109.493 108.800 0.089 0.000 2.168 279 G HA2 -0.217 3.743 3.960 0.000 0.000 0.197 279 G HA3 -0.217 3.743 3.960 0.000 0.000 0.197 279 G C -0.122 174.724 174.900 -0.089 0.000 0.997 279 G CA -0.668 44.423 45.100 -0.015 0.000 0.658 279 G HN 0.121 nan 8.290 nan 0.000 0.513 280 F N 0.980 120.957 119.950 0.045 0.000 2.389 280 F HA 0.739 5.266 4.527 0.000 0.000 0.337 280 F C 1.316 177.110 175.800 -0.009 0.000 1.112 280 F CA -0.165 57.823 58.000 -0.020 0.000 1.192 280 F CB 0.824 39.781 39.000 -0.073 0.000 1.185 280 F HN 0.041 nan 8.300 nan 0.000 0.552 281 R N 0.669 121.235 120.500 0.110 0.000 2.893 281 R HA 0.620 4.960 4.340 0.000 0.000 0.245 281 R C -1.778 174.442 176.300 -0.133 0.000 1.192 281 R CA -0.925 55.226 56.100 0.086 0.000 1.077 281 R CB 1.057 31.411 30.300 0.090 0.000 1.253 281 R HN 0.501 nan 8.270 nan 0.000 0.505 282 Y N -1.247 119.035 120.300 -0.030 0.000 2.524 282 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 282 Y C -0.476 175.250 175.900 -0.289 0.000 1.005 282 Y CA -0.588 57.363 58.100 -0.248 0.000 1.025 282 Y CB 2.779 40.936 38.460 -0.505 0.000 1.275 282 Y HN 0.400 nan 8.280 nan 0.000 0.460 283 S N 2.657 118.222 115.700 -0.226 0.000 2.707 283 S HA 0.519 4.989 4.470 0.000 0.000 0.312 283 S C -1.652 172.700 174.600 -0.413 0.000 1.116 283 S CA -0.472 57.604 58.200 -0.206 0.000 1.078 283 S CB 0.029 63.198 63.200 -0.051 0.000 0.997 283 S HN 0.493 nan 8.310 nan 0.000 0.477 284 Y N 2.757 123.008 120.300 -0.082 0.000 2.316 284 Y HA 0.360 4.910 4.550 0.000 0.000 0.331 284 Y C 0.510 176.269 175.900 -0.234 0.000 1.083 284 Y CA -0.497 57.513 58.100 -0.150 0.000 1.206 284 Y CB 0.892 39.297 38.460 -0.093 0.000 1.195 284 Y HN 0.599 nan 8.280 nan 0.000 0.497 285 D N 3.483 123.761 120.400 -0.202 0.000 2.453 285 D HA 0.226 4.866 4.640 0.000 0.000 0.238 285 D C -0.895 175.376 176.300 -0.047 0.000 1.088 285 D CA -0.640 53.228 54.000 -0.219 0.000 0.854 285 D CB 0.652 41.109 40.800 -0.572 0.000 1.076 285 D HN 0.241 nan 8.370 nan 0.000 0.533 286 M N 4.308 123.962 119.600 0.090 0.000 2.429 286 M HA 0.165 4.645 4.480 0.000 0.000 0.334 286 M C -0.089 176.200 176.300 -0.017 0.000 1.560 286 M CA -0.187 55.139 55.300 0.044 0.000 1.291 286 M CB -0.344 32.289 32.600 0.054 0.000 1.754 286 M HN 0.445 nan 8.290 nan 0.000 0.456 287 L N 2.811 124.003 121.223 -0.053 0.000 2.543 287 L HA 0.356 4.696 4.340 0.000 0.000 0.285 287 L C 0.992 177.821 176.870 -0.068 0.000 1.236 287 L CA 0.423 55.227 54.840 -0.060 0.000 0.871 287 L CB 0.021 42.046 42.059 -0.056 0.000 1.121 287 L HN 0.906 nan 8.230 nan 0.000 0.501 288 G N 2.500 111.234 108.800 -0.109 0.000 2.521 288 G HA2 0.257 4.218 3.960 0.000 0.000 0.589 288 G HA3 0.257 4.218 3.960 0.000 0.000 0.589 288 G C -1.334 173.263 174.900 -0.505 0.000 1.501 288 G CA -0.465 44.485 45.100 -0.250 0.000 0.887 288 G HN 0.790 nan 8.290 nan 0.000 0.654 289 E N 0.475 120.493 120.200 -0.304 0.000 2.447 289 E HA 0.701 5.051 4.350 0.000 0.000 0.279 289 E C 0.426 177.028 176.600 0.003 0.000 1.053 289 E CA -0.710 55.589 56.400 -0.168 0.000 0.840 289 E CB 1.269 30.982 29.700 0.022 0.000 1.409 289 E HN 2.469 nan 8.360 nan 0.000 0.461 290 A N -0.426 122.438 122.820 0.073 0.000 2.610 290 A HA -0.027 4.293 4.320 0.000 0.000 0.299 290 A C 0.587 178.277 177.584 0.177 0.000 1.487 290 A CA 0.724 52.849 52.037 0.146 0.000 0.743 290 A CB -2.329 16.760 19.000 0.147 0.000 1.070 290 A HN 1.454 nan 8.150 nan 0.000 0.439 291 A N -0.249 122.699 122.820 0.214 0.000 2.561 291 A HA 0.403 4.723 4.320 0.000 0.000 0.251 291 A C 1.281 178.954 177.584 0.148 0.000 1.062 291 A CA 0.772 52.960 52.037 0.251 0.000 0.761 291 A CB -0.107 19.053 19.000 0.266 0.000 0.986 291 A HN 1.203 nan 8.150 nan 0.000 0.510 292 L N 2.302 123.591 121.223 0.112 0.000 2.249 292 L HA 0.075 4.415 4.340 0.000 0.000 0.207 292 L C 1.517 178.408 176.870 0.036 0.000 1.090 292 L CA 1.174 56.057 54.840 0.071 0.000 0.802 292 L CB -0.485 41.612 42.059 0.063 0.000 0.947 292 L HN 0.890 nan 8.230 nan 0.000 0.453 293 T N -4.678 109.887 114.554 0.019 0.000 2.930 293 T HA 0.608 4.958 4.350 0.000 0.000 0.290 293 T C 0.922 175.607 174.700 -0.025 0.000 1.052 293 T CA -0.171 61.924 62.100 -0.009 0.000 1.017 293 T CB 2.385 71.243 68.868 -0.015 0.000 1.137 293 T HN -0.022 nan 8.240 nan 0.000 0.511 294 A N 0.847 123.645 122.820 -0.036 0.000 1.940 294 A HA 0.196 4.516 4.320 0.000 0.000 0.219 294 A C 2.532 180.093 177.584 -0.038 0.000 1.176 294 A CA 1.964 53.976 52.037 -0.041 0.000 0.631 294 A CB -1.494 17.485 19.000 -0.034 0.000 0.814 294 A HN 1.294 nan 8.150 nan 0.000 0.446 295 A N -0.143 122.650 122.820 -0.045 0.000 1.930 295 A HA -0.136 4.185 4.320 0.000 0.000 0.217 295 A C 1.754 179.274 177.584 -0.108 0.000 1.175 295 A CA 1.792 53.791 52.037 -0.064 0.000 0.627 295 A CB -0.527 18.438 19.000 -0.058 0.000 0.815 295 A HN 0.440 nan 8.150 nan 0.000 0.443 296 D N 0.236 120.568 120.400 -0.113 0.000 2.123 296 D HA -0.077 4.563 4.640 0.000 0.000 0.196 296 D C 2.179 178.335 176.300 -0.239 0.000 0.992 296 D CA 1.677 55.547 54.000 -0.216 0.000 0.833 296 D CB -0.374 40.368 40.800 -0.096 0.000 0.954 296 D HN 0.423 nan 8.370 nan 0.000 0.455 297 A N 0.318 123.119 122.820 -0.032 0.000 1.968 297 A HA -0.165 4.155 4.320 0.000 0.000 0.217 297 A C 2.097 179.705 177.584 0.040 0.000 1.169 297 A CA 1.390 53.479 52.037 0.087 0.000 0.638 297 A CB -0.417 18.630 19.000 0.079 0.000 0.812 297 A HN 0.101 nan 8.150 nan 0.000 0.446 298 Q N 0.328 120.115 119.800 -0.023 0.000 2.050 298 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 298 Q C 2.061 178.026 176.000 -0.058 0.000 0.980 298 Q CA 2.354 58.143 55.803 -0.023 0.000 0.840 298 Q CB -0.730 27.988 28.738 -0.033 0.000 0.898 298 Q HN 0.512 nan 8.270 nan 0.000 0.424 299 A N -0.733 121.999 122.820 -0.146 0.000 1.933 299 A HA -0.169 4.151 4.320 0.000 0.000 0.218 299 A C 1.864 179.329 177.584 -0.197 0.000 1.175 299 A CA 1.513 53.430 52.037 -0.200 0.000 0.628 299 A CB -0.929 17.892 19.000 -0.298 0.000 0.814 299 A HN 0.518 nan 8.150 nan 0.000 0.444 300 Y N -1.361 118.857 120.300 -0.137 0.000 2.242 300 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 300 Y C 2.407 178.130 175.900 -0.295 0.000 1.137 300 Y CA 1.433 59.361 58.100 -0.287 0.000 1.181 300 Y CB -0.696 37.603 38.460 -0.268 0.000 0.989 300 Y HN 0.367 nan 8.280 nan 0.000 0.527 301 M N -0.373 119.269 119.600 0.069 0.000 2.108 301 M HA -0.164 4.317 4.480 0.000 0.000 0.261 301 M C 1.881 178.234 176.300 0.088 0.000 1.066 301 M CA 1.635 57.011 55.300 0.126 0.000 1.107 301 M CB -0.749 31.911 32.600 0.100 0.000 1.356 301 M HN 0.020 nan 8.290 nan 0.000 0.406 302 V N -1.149 118.780 119.914 0.026 0.000 2.591 302 V HA -0.137 3.983 4.120 0.000 0.000 0.249 302 V C 2.429 178.534 176.094 0.017 0.000 1.053 302 V CA 1.655 63.969 62.300 0.024 0.000 1.068 302 V CB -0.857 30.964 31.823 -0.002 0.000 0.689 302 V HN 0.645 nan 8.190 nan 0.000 0.462 303 S N -0.872 114.809 115.700 -0.031 0.000 2.382 303 S HA -0.199 4.271 4.470 0.000 0.000 0.228 303 S C 2.002 176.611 174.600 0.015 0.000 1.027 303 S CA 1.611 59.783 58.200 -0.047 0.000 0.991 303 S CB -0.310 62.829 63.200 -0.102 0.000 0.823 303 S HN 0.589 nan 8.310 nan 0.000 0.469 304 Y N 1.887 122.208 120.300 0.034 0.000 2.220 304 Y HA 0.040 4.590 4.550 0.000 0.000 0.291 304 Y C 2.667 178.554 175.900 -0.023 0.000 1.129 304 Y CA 0.895 58.999 58.100 0.005 0.000 1.161 304 Y CB -1.092 37.375 38.460 0.012 0.000 0.997 304 Y HN 0.384 nan 8.280 nan 0.000 0.522 305 Q N -0.105 119.786 119.800 0.151 0.000 2.045 305 Q HA -0.322 4.018 4.340 0.000 0.000 0.206 305 Q C 2.337 178.361 176.000 0.040 0.000 0.991 305 Q CA 2.075 57.907 55.803 0.049 0.000 0.851 305 Q CB -0.381 28.402 28.738 0.075 0.000 0.911 305 Q HN 0.551 nan 8.270 nan 0.000 0.418 306 Q N 0.047 119.904 119.800 0.095 0.000 2.112 306 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 306 Q C 1.984 178.007 176.000 0.037 0.000 0.987 306 Q CA 1.562 57.425 55.803 0.101 0.000 0.858 306 Q CB -0.162 28.604 28.738 0.047 0.000 0.905 306 Q HN 0.398 nan 8.270 nan 0.000 0.420 307 A N 0.579 123.408 122.820 0.015 0.000 1.930 307 A HA -0.128 4.192 4.320 0.000 0.000 0.217 307 A C 1.973 179.508 177.584 -0.083 0.000 1.175 307 A CA 1.137 53.155 52.037 -0.031 0.000 0.627 307 A CB -0.520 18.496 19.000 0.028 0.000 0.815 307 A HN 0.485 nan 8.150 nan 0.000 0.443 308 I N -1.255 119.261 120.570 -0.091 0.000 2.252 308 I HA -0.209 3.961 4.170 0.000 0.000 0.245 308 I C 2.456 178.348 176.117 -0.375 0.000 1.102 308 I CA 1.025 62.217 61.300 -0.179 0.000 1.385 308 I CB -0.523 37.392 38.000 -0.141 0.000 1.064 308 I HN 0.388 nan 8.210 nan 0.000 0.414 309 H N 0.810 119.756 119.070 -0.205 0.000 2.290 309 H HA -0.141 4.415 4.556 0.000 0.000 0.298 309 H C 2.361 177.446 175.328 -0.406 0.000 1.087 309 H CA 1.849 57.709 56.048 -0.314 0.000 1.291 309 H CB -0.389 29.344 29.762 -0.048 0.000 1.369 309 H HN 0.352 nan 8.280 nan 0.000 0.492 310 A N 0.695 123.437 122.820 -0.129 0.000 1.930 310 A HA -0.089 4.232 4.320 0.000 0.000 0.217 310 A C 2.729 180.174 177.584 -0.232 0.000 1.175 310 A CA 1.226 53.164 52.037 -0.165 0.000 0.627 310 A CB -0.698 18.214 19.000 -0.146 0.000 0.815 310 A HN 0.291 nan 8.150 nan 0.000 0.443 311 I N -0.387 120.032 120.570 -0.251 0.000 2.202 311 I HA -0.148 4.023 4.170 0.000 0.000 0.242 311 I C 2.689 178.685 176.117 -0.201 0.000 1.091 311 I CA 1.113 62.297 61.300 -0.194 0.000 1.368 311 I CB -0.534 37.409 38.000 -0.095 0.000 1.058 311 I HN 0.371 nan 8.210 nan 0.000 0.410 312 G N 0.620 109.168 108.800 -0.420 0.000 2.432 312 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 312 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 312 G C 1.745 176.482 174.900 -0.272 0.000 1.135 312 G CA 0.660 45.457 45.100 -0.505 0.000 0.767 312 G HN 0.294 nan 8.290 nan 0.000 0.550 313 K N 0.291 120.509 120.400 -0.304 0.000 2.103 313 K HA 0.207 4.527 4.320 0.000 0.000 0.204 313 K C 2.876 179.459 176.600 -0.028 0.000 1.052 313 K CA 0.863 57.118 56.287 -0.053 0.000 0.945 313 K CB -0.123 32.352 32.500 -0.042 0.000 0.722 313 K HN 0.240 nan 8.250 nan 0.000 0.443 314 A N 0.487 123.266 122.820 -0.068 0.000 1.968 314 A HA -0.142 4.178 4.320 0.000 0.000 0.217 314 A C 2.125 179.716 177.584 0.011 0.000 1.169 314 A CA 1.819 53.836 52.037 -0.033 0.000 0.638 314 A CB -0.602 18.359 19.000 -0.064 0.000 0.812 314 A HN 0.274 nan 8.150 nan 0.000 0.446 315 S N 0.016 115.728 115.700 0.019 0.000 2.356 315 S HA -0.243 4.227 4.470 0.000 0.000 0.223 315 S C 1.122 175.768 174.600 0.076 0.000 1.032 315 S CA 1.436 59.674 58.200 0.064 0.000 1.005 315 S CB -0.569 62.679 63.200 0.081 0.000 0.867 315 S HN 0.742 nan 8.310 nan 0.000 0.449 316 N N -0.151 118.600 118.700 0.086 0.000 2.740 316 N HA -0.203 4.537 4.740 0.000 0.000 0.248 316 N C 0.599 176.161 175.510 0.087 0.000 1.062 316 N CA 0.636 53.739 53.050 0.088 0.000 0.704 316 N CB -1.545 36.979 38.487 0.062 0.000 0.968 316 N HN 0.915 nan 8.380 nan 0.000 0.547 317 G N -0.292 108.571 108.800 0.104 0.000 2.176 317 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 317 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 317 G C 0.790 175.743 174.900 0.087 0.000 0.979 317 G CA 0.592 45.747 45.100 0.092 0.000 0.641 317 G HN 0.565 nan 8.290 nan 0.000 0.530 318 R N 0.708 121.261 120.500 0.087 0.000 2.200 318 R HA 0.273 4.614 4.340 0.000 0.000 0.234 318 R C 1.854 178.207 176.300 0.089 0.000 1.127 318 R CA 1.355 57.506 56.100 0.085 0.000 0.989 318 R CB -0.304 30.048 30.300 0.087 0.000 0.869 318 R HN 1.691 nan 8.270 nan 0.000 0.459 319 G N 0.231 109.087 108.800 0.093 0.000 2.728 319 G HA2 -0.267 3.694 3.960 0.000 0.000 0.294 319 G HA3 -0.267 3.694 3.960 0.000 0.000 0.294 319 G C 0.552 175.465 174.900 0.022 0.000 1.342 319 G CA -0.171 44.977 45.100 0.081 0.000 0.866 319 G HN 0.290 nan 8.290 nan 0.000 0.534 320 I N -2.925 117.577 120.570 -0.113 0.000 2.546 320 I HA 0.101 4.271 4.170 0.000 0.000 0.255 320 I C 2.161 178.061 176.117 -0.362 0.000 1.163 320 I CA 1.409 62.534 61.300 -0.291 0.000 1.457 320 I CB -0.322 37.338 38.000 -0.566 0.000 1.092 320 I HN 0.516 nan 8.210 nan 0.000 0.434 321 Y N 1.500 121.732 120.300 -0.113 0.000 2.205 321 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 321 Y C 2.706 178.596 175.900 -0.018 0.000 1.119 321 Y CA 0.794 58.813 58.100 -0.134 0.000 1.117 321 Y CB -0.115 38.205 38.460 -0.233 0.000 1.037 321 Y HN 0.015 nan 8.280 nan 0.000 0.510 322 E N 0.277 120.571 120.200 0.157 0.000 2.170 322 E HA 0.072 4.422 4.350 0.000 0.000 0.191 322 E C 1.098 177.767 176.600 0.116 0.000 0.981 322 E CA 0.570 57.045 56.400 0.124 0.000 0.830 322 E CB -0.406 29.357 29.700 0.105 0.000 0.775 322 E HN 0.335 nan 8.360 nan 0.000 0.470 323 G N 2.867 111.728 108.800 0.102 0.000 2.504 323 G HA2 0.337 4.297 3.960 0.000 0.000 0.288 323 G HA3 0.337 4.297 3.960 0.000 0.000 0.288 323 G C -2.449 172.521 174.900 0.117 0.000 1.182 323 G CA -1.065 44.101 45.100 0.110 0.000 0.894 323 G HN -0.098 nan 8.290 nan 0.000 0.521 324 P HA 0.289 nan 4.420 nan 0.000 0.272 324 P C 0.184 177.565 177.300 0.136 0.000 1.223 324 P CA 0.061 63.267 63.100 0.177 0.000 0.784 324 P CB 1.524 33.398 31.700 0.290 0.000 0.923 325 G N 0.665 109.535 108.800 0.117 0.000 3.015 325 G HA2 0.667 4.627 3.960 0.000 0.000 0.281 325 G HA3 0.667 4.627 3.960 0.000 0.000 0.281 325 G C -1.568 173.392 174.900 0.100 0.000 1.386 325 G CA -0.775 44.380 45.100 0.091 0.000 0.959 325 G HN 0.565 nan 8.290 nan 0.000 0.522 326 I N -0.372 120.235 120.570 0.062 0.000 2.689 326 I HA 0.612 4.782 4.170 0.000 0.000 0.299 326 I C -0.619 175.486 176.117 -0.019 0.000 1.059 326 I CA -0.725 60.595 61.300 0.032 0.000 1.055 326 I CB 2.288 40.297 38.000 0.015 0.000 1.243 326 I HN 0.403 nan 8.210 nan 0.000 0.425 327 S N 7.040 122.708 115.700 -0.053 0.000 2.473 327 S HA 0.644 5.114 4.470 0.000 0.000 0.307 327 S C -0.607 173.927 174.600 -0.110 0.000 1.094 327 S CA -0.583 57.596 58.200 -0.035 0.000 1.070 327 S CB 1.389 64.620 63.200 0.050 0.000 1.019 327 S HN 0.500 nan 8.310 nan 0.000 0.480 328 I N -0.318 120.150 120.570 -0.171 0.000 2.646 328 I HA 0.657 4.827 4.170 0.000 0.000 0.299 328 I C -1.063 174.998 176.117 -0.094 0.000 1.036 328 I CA -0.974 60.118 61.300 -0.347 0.000 1.074 328 I CB 1.847 39.444 38.000 -0.672 0.000 1.258 328 I HN 0.287 nan 8.210 nan 0.000 0.430 329 K N 4.854 125.263 120.400 0.016 0.000 2.293 329 K HA 0.443 4.763 4.320 0.000 0.000 0.267 329 K C 0.542 177.113 176.600 -0.048 0.000 1.010 329 K CA -0.620 55.682 56.287 0.025 0.000 0.875 329 K CB 2.286 34.831 32.500 0.075 0.000 1.106 329 K HN 0.676 nan 8.250 nan 0.000 0.450 330 L N 1.365 122.493 121.223 -0.159 0.000 2.127 330 L HA -0.258 4.082 4.340 0.000 0.000 0.211 330 L C 2.349 178.851 176.870 -0.613 0.000 1.089 330 L CA 1.526 56.152 54.840 -0.357 0.000 0.757 330 L CB -0.528 41.270 42.059 -0.435 0.000 0.899 330 L HN 0.704 nan 8.230 nan 0.000 0.434 331 S N 0.044 115.432 115.700 -0.519 0.000 2.442 331 S HA -0.140 4.331 4.470 0.000 0.000 0.236 331 S C 2.069 176.637 174.600 -0.053 0.000 1.007 331 S CA 0.802 58.851 58.200 -0.250 0.000 0.965 331 S CB -0.296 62.960 63.200 0.093 0.000 0.773 331 S HN 0.367 nan 8.310 nan 0.000 0.504 332 A N 1.204 123.982 122.820 -0.070 0.000 2.066 332 A HA 0.347 4.668 4.320 0.000 0.000 0.218 332 A C 2.092 179.768 177.584 0.154 0.000 1.157 332 A CA 0.827 52.825 52.037 -0.064 0.000 0.670 332 A CB -0.484 18.346 19.000 -0.284 0.000 0.804 332 A HN 0.579 nan 8.150 nan 0.000 0.453 333 L N -1.957 119.331 121.223 0.108 0.000 2.585 333 L HA 0.205 4.545 4.340 0.000 0.000 0.226 333 L C 0.506 177.484 176.870 0.182 0.000 1.113 333 L CA -0.002 54.931 54.840 0.154 0.000 0.876 333 L CB 0.084 42.217 42.059 0.122 0.000 1.072 333 L HN 0.493 nan 8.230 nan 0.000 0.468 334 H N 0.452 119.555 119.070 0.056 0.000 2.782 334 H HA 0.353 4.909 4.556 0.000 0.000 0.347 334 H C -2.656 172.758 175.328 0.144 0.000 1.038 334 H CA -2.101 54.010 56.048 0.106 0.000 1.255 334 H CB 2.194 32.047 29.762 0.152 0.000 1.623 334 H HN -0.270 nan 8.280 nan 0.000 0.525 335 P HA 0.041 nan 4.420 nan 0.000 0.267 335 P C -0.396 176.905 177.300 0.002 0.000 1.205 335 P CA 0.086 63.130 63.100 -0.092 0.000 0.765 335 P CB 0.515 32.125 31.700 -0.150 0.000 0.828 336 R N 1.131 121.695 120.500 0.107 0.000 3.422 336 R HA -0.248 4.092 4.340 0.000 0.000 0.267 336 R C 0.824 177.264 176.300 0.234 0.000 1.074 336 R CA 0.443 56.628 56.100 0.140 0.000 0.718 336 R CB -3.157 27.192 30.300 0.083 0.000 1.157 336 R HN 0.600 nan 8.270 nan 0.000 0.440 337 Y N 1.670 122.071 120.300 0.170 0.000 2.181 337 Y HA -0.342 4.208 4.550 0.000 0.000 0.284 337 Y C 2.356 178.331 175.900 0.124 0.000 1.179 337 Y CA 2.442 60.662 58.100 0.199 0.000 1.179 337 Y CB -0.320 38.239 38.460 0.165 0.000 0.973 337 Y HN 0.441 nan 8.280 nan 0.000 0.519 338 S N -0.287 115.464 115.700 0.085 0.000 2.402 338 S HA -0.216 4.255 4.470 0.000 0.000 0.233 338 S C 1.791 176.348 174.600 -0.073 0.000 1.030 338 S CA 1.610 59.787 58.200 -0.038 0.000 1.003 338 S CB -0.381 62.843 63.200 0.040 0.000 0.813 338 S HN 0.608 nan 8.310 nan 0.000 0.477 339 R N 0.771 121.264 120.500 -0.011 0.000 2.508 339 R HA 0.474 4.814 4.340 0.000 0.000 0.300 339 R C 0.348 176.658 176.300 0.017 0.000 0.970 339 R CA 0.267 56.364 56.100 -0.005 0.000 1.102 339 R CB 0.545 30.858 30.300 0.021 0.000 1.246 339 R HN 0.437 nan 8.270 nan 0.000 0.539 340 A N 1.613 124.454 122.820 0.036 0.000 2.498 340 A HA 0.049 4.369 4.320 0.000 0.000 0.239 340 A C 0.236 177.841 177.584 0.035 0.000 1.068 340 A CA 0.228 52.326 52.037 0.101 0.000 0.766 340 A CB 0.374 19.512 19.000 0.230 0.000 1.003 340 A HN 0.111 nan 8.150 nan 0.000 0.497 341 Q N 0.334 120.175 119.800 0.068 0.000 2.227 341 Q HA 0.139 4.479 4.340 0.000 0.000 0.245 341 Q C 0.574 176.622 176.000 0.079 0.000 0.926 341 Q CA -0.397 55.450 55.803 0.073 0.000 0.895 341 Q CB 0.901 29.689 28.738 0.083 0.000 1.230 341 Q HN 0.864 nan 8.270 nan 0.000 0.450 342 Y N 2.569 122.860 120.300 -0.016 0.000 2.102 342 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 342 Y C 1.295 177.187 175.900 -0.013 0.000 1.178 342 Y CA 2.439 60.527 58.100 -0.020 0.000 1.146 342 Y CB 0.262 38.709 38.460 -0.022 0.000 0.968 342 Y HN 0.656 nan 8.280 nan 0.000 0.504 343 D N -0.354 120.120 120.400 0.123 0.000 2.117 343 D HA -0.131 4.509 4.640 0.000 0.000 0.198 343 D C 2.220 178.500 176.300 -0.034 0.000 0.982 343 D CA 1.125 55.149 54.000 0.041 0.000 0.828 343 D CB -0.224 40.650 40.800 0.124 0.000 0.967 343 D HN 0.394 nan 8.370 nan 0.000 0.464 344 R N 0.418 120.924 120.500 0.010 0.000 2.148 344 R HA -0.005 4.335 4.340 0.000 0.000 0.223 344 R C 2.265 178.528 176.300 -0.062 0.000 1.088 344 R CA 0.265 56.398 56.100 0.055 0.000 0.985 344 R CB -0.239 30.165 30.300 0.173 0.000 0.880 344 R HN 0.129 nan 8.270 nan 0.000 0.451 345 V N 1.062 120.839 119.914 -0.229 0.000 2.379 345 V HA -0.230 3.890 4.120 0.000 0.000 0.245 345 V C 2.424 178.402 176.094 -0.193 0.000 1.044 345 V CA 1.393 63.471 62.300 -0.371 0.000 1.036 345 V CB -0.280 31.389 31.823 -0.256 0.000 0.664 345 V HN 0.193 nan 8.190 nan 0.000 0.453 346 M N -0.519 118.932 119.600 -0.249 0.000 2.175 346 M HA -0.136 4.344 4.480 0.000 0.000 0.264 346 M C 2.109 178.395 176.300 -0.023 0.000 1.063 346 M CA 1.494 56.681 55.300 -0.188 0.000 1.119 346 M CB -1.222 31.133 32.600 -0.408 0.000 1.377 346 M HN 0.419 nan 8.290 nan 0.000 0.415 347 E N -0.302 119.886 120.200 -0.021 0.000 2.072 347 E HA -0.169 4.181 4.350 0.000 0.000 0.191 347 E C 1.813 178.465 176.600 0.086 0.000 0.985 347 E CA 1.141 57.567 56.400 0.044 0.000 0.801 347 E CB 0.185 29.914 29.700 0.048 0.000 0.750 347 E HN 0.593 nan 8.360 nan 0.000 0.452 348 E N -0.138 120.125 120.200 0.104 0.000 2.279 348 E HA 0.076 4.426 4.350 0.000 0.000 0.199 348 E C 2.090 178.789 176.600 0.166 0.000 0.893 348 E CA -0.157 56.342 56.400 0.165 0.000 0.978 348 E CB 0.109 29.987 29.700 0.298 0.000 0.964 348 E HN 0.072 nan 8.360 nan 0.000 0.486 349 L N 0.699 121.996 121.223 0.123 0.000 2.005 349 L HA -0.160 4.180 4.340 0.000 0.000 0.207 349 L C 2.532 179.450 176.870 0.081 0.000 1.072 349 L CA 1.330 56.229 54.840 0.099 0.000 0.744 349 L CB -0.217 41.840 42.059 -0.004 0.000 0.895 349 L HN 0.204 nan 8.230 nan 0.000 0.433 350 Y N 1.281 121.572 120.300 -0.015 0.000 2.114 350 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 350 Y C -0.624 175.285 175.900 0.014 0.000 1.165 350 Y CA 2.014 60.111 58.100 -0.006 0.000 1.148 350 Y CB -1.374 37.068 38.460 -0.029 0.000 0.972 350 Y HN 0.216 nan 8.280 nan 0.000 0.504 351 P HA -0.146 nan 4.420 nan 0.000 0.218 351 P C 1.037 178.259 177.300 -0.131 0.000 1.148 351 P CA 1.970 64.999 63.100 -0.118 0.000 0.822 351 P CB -0.073 31.639 31.700 0.019 0.000 0.784 352 R N -1.177 119.282 120.500 -0.067 0.000 2.090 352 R HA -0.027 4.313 4.340 0.000 0.000 0.228 352 R C 2.189 178.442 176.300 -0.079 0.000 1.110 352 R CA 0.733 56.812 56.100 -0.035 0.000 0.973 352 R CB -1.131 29.189 30.300 0.034 0.000 0.869 352 R HN 0.161 nan 8.270 nan 0.000 0.440 353 L N 1.819 122.965 121.223 -0.128 0.000 2.017 353 L HA -0.168 4.172 4.340 0.000 0.000 0.208 353 L C 2.261 179.009 176.870 -0.204 0.000 1.073 353 L CA 1.881 56.636 54.840 -0.140 0.000 0.745 353 L CB -0.462 41.531 42.059 -0.111 0.000 0.894 353 L HN -0.016 nan 8.230 nan 0.000 0.432 354 K N -1.114 119.051 120.400 -0.392 0.000 2.044 354 K HA -0.229 4.091 4.320 0.000 0.000 0.210 354 K C 2.336 178.828 176.600 -0.180 0.000 1.049 354 K CA 1.807 57.887 56.287 -0.344 0.000 0.927 354 K CB -0.395 31.798 32.500 -0.512 0.000 0.713 354 K HN 0.447 nan 8.250 nan 0.000 0.443 355 S N 0.484 116.094 115.700 -0.149 0.000 2.368 355 S HA -0.074 4.396 4.470 0.000 0.000 0.224 355 S C 1.957 176.509 174.600 -0.080 0.000 1.029 355 S CA 1.052 59.197 58.200 -0.092 0.000 0.988 355 S CB -0.248 62.916 63.200 -0.059 0.000 0.838 355 S HN 0.379 nan 8.310 nan 0.000 0.462 356 L N 0.711 121.891 121.223 -0.072 0.000 2.131 356 L HA -0.072 4.268 4.340 0.000 0.000 0.210 356 L C 2.738 179.565 176.870 -0.071 0.000 1.092 356 L CA 1.499 56.301 54.840 -0.063 0.000 0.759 356 L CB -0.987 41.033 42.059 -0.065 0.000 0.903 356 L HN 0.347 nan 8.230 nan 0.000 0.435 357 T N 0.046 114.557 114.554 -0.071 0.000 2.812 357 T HA -0.066 4.284 4.350 0.000 0.000 0.264 357 T C 2.013 176.625 174.700 -0.147 0.000 1.042 357 T CA 0.861 62.936 62.100 -0.043 0.000 1.140 357 T CB -0.134 68.738 68.868 0.007 0.000 0.870 357 T HN 0.167 nan 8.240 nan 0.000 0.445 358 L N 0.469 121.600 121.223 -0.154 0.000 2.042 358 L HA -0.100 4.240 4.340 0.000 0.000 0.210 358 L C 2.477 179.208 176.870 -0.231 0.000 1.076 358 L CA 0.952 55.666 54.840 -0.209 0.000 0.749 358 L CB -0.576 41.395 42.059 -0.147 0.000 0.893 358 L HN 0.236 nan 8.230 nan 0.000 0.432 359 L N 0.211 121.341 121.223 -0.155 0.000 2.017 359 L HA -0.164 4.177 4.340 0.000 0.000 0.208 359 L C 2.665 179.487 176.870 -0.079 0.000 1.073 359 L CA 2.064 56.833 54.840 -0.120 0.000 0.745 359 L CB -0.712 41.288 42.059 -0.099 0.000 0.894 359 L HN 0.154 nan 8.230 nan 0.000 0.432 360 A N -0.722 122.051 122.820 -0.079 0.000 1.972 360 A HA -0.231 4.090 4.320 0.000 0.000 0.219 360 A C 2.517 180.006 177.584 -0.159 0.000 1.169 360 A CA 1.664 53.703 52.037 0.004 0.000 0.635 360 A CB -0.663 18.394 19.000 0.095 0.000 0.810 360 A HN 0.464 nan 8.150 nan 0.000 0.446 361 R N -0.217 119.904 120.500 -0.632 0.000 2.115 361 R HA -0.104 4.236 4.340 0.000 0.000 0.226 361 R C 2.032 177.961 176.300 -0.618 0.000 1.100 361 R CA 1.577 56.928 56.100 -1.247 0.000 0.980 361 R CB -0.320 29.019 30.300 -1.601 0.000 0.875 361 R HN 0.724 nan 8.270 nan 0.000 0.445 362 Q N -1.032 118.526 119.800 -0.403 0.000 2.170 362 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 362 Q C 1.082 176.885 176.000 -0.328 0.000 0.976 362 Q CA 1.546 57.133 55.803 -0.360 0.000 0.858 362 Q CB 0.030 28.523 28.738 -0.408 0.000 0.907 362 Q HN 0.469 nan 8.270 nan 0.000 0.433 363 Y N -0.126 120.113 120.300 -0.101 0.000 2.466 363 Y HA 0.013 4.563 4.550 0.000 0.000 0.272 363 Y C 0.000 175.918 175.900 0.030 0.000 1.169 363 Y CA -0.105 57.982 58.100 -0.022 0.000 1.285 363 Y CB 0.592 39.048 38.460 -0.008 0.000 1.078 363 Y HN 0.044 nan 8.280 nan 0.000 0.523 364 D N 1.483 121.977 120.400 0.155 0.000 2.737 364 D HA -0.208 4.432 4.640 0.000 0.000 0.238 364 D C -0.582 175.911 176.300 0.321 0.000 1.157 364 D CA 0.709 54.902 54.000 0.321 0.000 0.694 364 D CB -1.170 39.779 40.800 0.248 0.000 1.021 364 D HN 0.558 nan 8.370 nan 0.000 0.420 365 I N -2.745 118.034 120.570 0.348 0.000 2.693 365 I HA 0.773 4.943 4.170 0.000 0.000 0.303 365 I C 1.045 177.328 176.117 0.277 0.000 1.025 365 I CA -0.904 60.538 61.300 0.238 0.000 1.086 365 I CB 2.036 40.132 38.000 0.160 0.000 1.268 365 I HN 0.047 nan 8.210 nan 0.000 0.440 366 G N 4.598 113.453 108.800 0.093 0.000 2.441 366 G HA2 0.414 4.374 3.960 0.000 0.000 0.243 366 G HA3 0.414 4.374 3.960 0.000 0.000 0.243 366 G C -0.807 174.147 174.900 0.089 0.000 1.281 366 G CA -0.404 44.706 45.100 0.017 0.000 0.854 366 G HN 0.778 nan 8.290 nan 0.000 0.560 367 I N 1.640 122.268 120.570 0.096 0.000 2.468 367 I HA 0.332 4.502 4.170 0.000 0.000 0.285 367 I C -0.887 175.261 176.117 0.051 0.000 1.039 367 I CA -0.982 60.364 61.300 0.077 0.000 1.074 367 I CB 1.578 39.643 38.000 0.109 0.000 1.228 367 I HN 0.493 nan 8.210 nan 0.000 0.436 368 N N 7.026 125.745 118.700 0.031 0.000 2.400 368 N HA 0.494 5.234 4.740 0.000 0.000 0.288 368 N C -1.160 174.366 175.510 0.027 0.000 1.024 368 N CA -0.526 52.552 53.050 0.046 0.000 0.894 368 N CB 1.365 39.885 38.487 0.055 0.000 1.173 368 N HN 0.523 nan 8.380 nan 0.000 0.487 369 I N 2.512 123.114 120.570 0.054 0.000 2.308 369 I HA 0.138 4.309 4.170 0.000 0.000 0.293 369 I C -0.110 175.953 176.117 -0.090 0.000 1.078 369 I CA -0.598 60.709 61.300 0.011 0.000 1.292 369 I CB 0.396 38.477 38.000 0.135 0.000 1.423 369 I HN 0.461 nan 8.210 nan 0.000 0.493 370 D N 5.377 125.757 120.400 -0.035 0.000 2.423 370 D HA 0.263 4.903 4.640 0.000 0.000 0.238 370 D C 0.169 176.415 176.300 -0.091 0.000 1.142 370 D CA 0.167 54.156 54.000 -0.017 0.000 0.884 370 D CB 1.118 41.980 40.800 0.103 0.000 1.199 370 D HN 0.568 nan 8.370 nan 0.000 0.438 371 A N 2.264 125.023 122.820 -0.103 0.000 2.301 371 A HA 0.413 4.733 4.320 0.000 0.000 0.298 371 A C 0.454 178.029 177.584 -0.016 0.000 1.185 371 A CA -0.413 51.559 52.037 -0.107 0.000 0.830 371 A CB 0.749 19.667 19.000 -0.136 0.000 1.112 371 A HN 0.557 nan 8.150 nan 0.000 0.508 372 E N 0.535 120.670 120.200 -0.108 0.000 4.050 372 E HA 0.196 4.547 4.350 0.000 0.000 0.283 372 E C -0.288 175.956 176.600 -0.592 0.000 0.811 372 E CA -0.783 55.370 56.400 -0.411 0.000 1.609 372 E CB -0.013 29.597 29.700 -0.150 0.000 2.009 372 E HN 0.850 nan 8.360 nan 0.000 0.442 373 E N 1.458 121.372 120.200 -0.476 0.000 2.390 373 E HA 0.002 4.353 4.350 0.000 0.000 0.261 373 E C 0.631 177.172 176.600 -0.099 0.000 1.076 373 E CA 0.305 56.533 56.400 -0.286 0.000 0.905 373 E CB 1.347 30.948 29.700 -0.165 0.000 0.984 373 E HN 0.438 nan 8.360 nan 0.000 0.427 374 S N 1.784 117.469 115.700 -0.025 0.000 2.419 374 S HA -0.204 4.266 4.470 0.000 0.000 0.233 374 S C 1.147 175.769 174.600 0.036 0.000 1.016 374 S CA 1.222 59.442 58.200 0.033 0.000 0.974 374 S CB -0.321 62.932 63.200 0.088 0.000 0.786 374 S HN 0.704 nan 8.310 nan 0.000 0.492 375 D N 0.939 121.363 120.400 0.039 0.000 2.363 375 D HA -0.069 4.571 4.640 0.000 0.000 0.220 375 D C 1.577 177.858 176.300 -0.032 0.000 0.994 375 D CA 0.277 54.308 54.000 0.052 0.000 0.890 375 D CB -0.291 40.530 40.800 0.035 0.000 0.906 375 D HN 0.291 nan 8.370 nan 0.000 0.530 376 R N -0.199 120.266 120.500 -0.058 0.000 2.312 376 R HA 0.163 4.503 4.340 0.000 0.000 0.205 376 R C 1.895 178.201 176.300 0.011 0.000 0.904 376 R CA -0.247 55.806 56.100 -0.079 0.000 1.052 376 R CB -0.516 29.737 30.300 -0.079 0.000 1.014 376 R HN 0.217 nan 8.270 nan 0.000 0.503 377 L N 1.983 123.203 121.223 -0.005 0.000 1.990 377 L HA -0.189 4.151 4.340 0.000 0.000 0.213 377 L C 2.002 178.889 176.870 0.028 0.000 1.072 377 L CA 1.991 56.844 54.840 0.022 0.000 0.755 377 L CB -0.297 41.737 42.059 -0.040 0.000 0.889 377 L HN 0.030 nan 8.230 nan 0.000 0.432 378 E N -0.490 119.682 120.200 -0.047 0.000 2.085 378 E HA -0.252 4.098 4.350 0.000 0.000 0.194 378 E C 2.245 178.854 176.600 0.016 0.000 0.994 378 E CA 1.774 58.142 56.400 -0.053 0.000 0.801 378 E CB -0.450 29.204 29.700 -0.077 0.000 0.743 378 E HN 0.576 nan 8.360 nan 0.000 0.453 379 I N 1.298 121.897 120.570 0.047 0.000 2.439 379 I HA -0.212 3.958 4.170 0.000 0.000 0.251 379 I C 2.370 178.580 176.117 0.155 0.000 1.139 379 I CA 1.295 62.654 61.300 0.098 0.000 1.438 379 I CB -0.280 37.759 38.000 0.064 0.000 1.085 379 I HN 0.000 nan 8.210 nan 0.000 0.427 380 S N 0.128 115.952 115.700 0.206 0.000 2.402 380 S HA -0.140 4.330 4.470 0.000 0.000 0.229 380 S C 1.999 176.766 174.600 0.278 0.000 1.021 380 S CA 1.198 59.583 58.200 0.309 0.000 0.974 380 S CB -0.975 62.452 63.200 0.378 0.000 0.800 380 S HN 0.511 nan 8.310 nan 0.000 0.484 381 L N 1.230 122.547 121.223 0.158 0.000 2.156 381 L HA -0.041 4.299 4.340 0.000 0.000 0.208 381 L C 2.270 179.149 176.870 0.016 0.000 1.095 381 L CA 1.263 56.103 54.840 -0.001 0.000 0.770 381 L CB -0.651 41.295 42.059 -0.188 0.000 0.914 381 L HN 0.245 nan 8.230 nan 0.000 0.439 382 D N 0.331 120.761 120.400 0.050 0.000 2.144 382 D HA -0.139 4.501 4.640 0.000 0.000 0.200 382 D C 2.389 178.734 176.300 0.075 0.000 0.978 382 D CA 1.150 55.199 54.000 0.081 0.000 0.833 382 D CB -0.087 40.812 40.800 0.164 0.000 0.961 382 D HN 0.265 nan 8.370 nan 0.000 0.470 383 L N 0.410 121.700 121.223 0.111 0.000 2.056 383 L HA -0.087 4.253 4.340 0.000 0.000 0.207 383 L C 2.570 179.566 176.870 0.210 0.000 1.078 383 L CA 0.510 55.455 54.840 0.175 0.000 0.749 383 L CB -0.241 41.956 42.059 0.230 0.000 0.901 383 L HN 0.075 nan 8.230 nan 0.000 0.433 384 L N 0.001 121.312 121.223 0.146 0.000 2.012 384 L HA -0.265 4.075 4.340 0.000 0.000 0.210 384 L C 2.598 179.538 176.870 0.116 0.000 1.073 384 L CA 1.779 56.663 54.840 0.073 0.000 0.748 384 L CB -0.211 41.737 42.059 -0.186 0.000 0.891 384 L HN 0.348 nan 8.230 nan 0.000 0.431 385 E N 0.646 120.942 120.200 0.159 0.000 2.033 385 E HA -0.328 4.022 4.350 0.000 0.000 0.199 385 E C 2.182 178.953 176.600 0.284 0.000 1.011 385 E CA 2.193 58.741 56.400 0.248 0.000 0.815 385 E CB -0.180 29.658 29.700 0.229 0.000 0.755 385 E HN 0.275 nan 8.360 nan 0.000 0.451 386 K N -0.617 119.875 120.400 0.153 0.000 2.032 386 K HA -0.164 4.156 4.320 0.000 0.000 0.209 386 K C 2.207 178.979 176.600 0.286 0.000 1.048 386 K CA 1.364 57.704 56.287 0.088 0.000 0.927 386 K CB -0.355 31.936 32.500 -0.348 0.000 0.712 386 K HN 0.203 nan 8.250 nan 0.000 0.441 387 L N 1.047 122.490 121.223 0.367 0.000 2.042 387 L HA -0.222 4.119 4.340 0.000 0.000 0.210 387 L C 2.044 179.030 176.870 0.194 0.000 1.076 387 L CA 1.709 56.758 54.840 0.348 0.000 0.749 387 L CB -0.608 41.613 42.059 0.270 0.000 0.893 387 L HN 0.305 nan 8.230 nan 0.000 0.432 388 C N -0.963 118.407 119.300 0.116 0.000 2.422 388 C HA -0.101 4.359 4.460 0.000 0.000 0.286 388 C C 2.110 176.957 174.990 -0.238 0.000 1.412 388 C CA 0.418 59.388 59.018 -0.080 0.000 1.786 388 C CB -1.592 26.029 27.740 -0.198 0.000 1.835 388 C HN 0.507 nan 8.230 nan 0.000 0.533 389 F N 0.237 120.228 119.950 0.068 0.000 2.641 389 F HA 0.189 4.716 4.527 0.000 0.000 0.302 389 F C 0.970 176.810 175.800 0.067 0.000 1.098 389 F CA 0.086 58.119 58.000 0.054 0.000 1.318 389 F CB -0.102 38.920 39.000 0.036 0.000 1.035 389 F HN 0.080 nan 8.300 nan 0.000 0.551 390 E N 1.625 121.941 120.200 0.193 0.000 2.366 390 E HA 0.017 4.368 4.350 0.000 0.000 0.266 390 E C -1.574 175.083 176.600 0.095 0.000 1.015 390 E CA -1.416 55.073 56.400 0.148 0.000 0.906 390 E CB 0.653 30.429 29.700 0.127 0.000 0.979 390 E HN 0.113 nan 8.360 nan 0.000 0.443 391 P HA -0.173 nan 4.420 nan 0.000 0.216 391 P C 0.703 178.021 177.300 0.030 0.000 1.150 391 P CA 1.292 64.426 63.100 0.056 0.000 0.843 391 P CB 0.318 32.048 31.700 0.049 0.000 0.787 392 E N -1.087 119.122 120.200 0.015 0.000 2.409 392 E HA -0.038 4.312 4.350 0.000 0.000 0.198 392 E C 1.313 177.892 176.600 -0.036 0.000 1.024 392 E CA 0.504 56.890 56.400 -0.024 0.000 0.861 392 E CB -0.342 29.330 29.700 -0.046 0.000 0.788 392 E HN 0.302 nan 8.360 nan 0.000 0.521 393 L N 0.221 121.453 121.223 0.014 0.000 2.667 393 L HA 0.277 4.617 4.340 0.000 0.000 0.232 393 L C 0.679 177.613 176.870 0.106 0.000 1.138 393 L CA -0.673 54.209 54.840 0.070 0.000 0.921 393 L CB 0.239 42.365 42.059 0.110 0.000 1.180 393 L HN -0.041 nan 8.230 nan 0.000 0.487 394 A N 0.223 123.078 122.820 0.058 0.000 2.511 394 A HA 0.412 4.732 4.320 0.000 0.000 0.242 394 A C 1.483 179.112 177.584 0.075 0.000 1.069 394 A CA 0.757 52.821 52.037 0.045 0.000 0.763 394 A CB -0.087 18.932 19.000 0.031 0.000 1.001 394 A HN 0.579 nan 8.150 nan 0.000 0.498 395 G N 0.188 109.024 108.800 0.059 0.000 2.189 395 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 395 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 395 G C -0.040 174.942 174.900 0.136 0.000 0.975 395 G CA 0.773 45.915 45.100 0.070 0.000 0.644 395 G HN 1.451 nan 8.290 nan 0.000 0.537 396 W N 1.044 122.315 121.300 -0.048 0.000 2.478 396 W HA 0.755 5.416 4.660 0.000 0.000 0.318 396 W C 0.095 176.577 176.519 -0.061 0.000 1.062 396 W CA -1.168 56.147 57.345 -0.050 0.000 1.210 396 W CB 0.999 30.431 29.460 -0.047 0.000 1.325 396 W HN -0.069 nan 8.180 nan 0.000 0.496 397 N N 3.225 121.503 118.700 -0.704 0.000 2.282 397 N HA 0.121 4.862 4.740 0.000 0.000 0.240 397 N C 1.137 176.099 175.510 -0.914 0.000 1.182 397 N CA 0.224 52.924 53.050 -0.582 0.000 0.874 397 N CB 1.066 39.347 38.487 -0.344 0.000 1.126 397 N HN 0.735 nan 8.380 nan 0.000 0.516 398 G N 0.081 107.797 108.800 -1.807 0.000 2.813 398 G HA2 0.090 4.050 3.960 0.000 0.000 0.209 398 G HA3 0.090 4.050 3.960 0.000 0.000 0.209 398 G C 0.612 175.052 174.900 -0.767 0.000 1.150 398 G CA -0.086 43.963 45.100 -1.751 0.000 0.785 398 G HN 0.216 nan 8.290 nan 0.000 0.535 399 I N 1.649 121.957 120.570 -0.438 0.000 2.556 399 I HA 0.375 4.545 4.170 0.000 0.000 0.284 399 I C 0.868 176.948 176.117 -0.062 0.000 1.114 399 I CA -0.131 61.123 61.300 -0.077 0.000 1.418 399 I CB 1.188 39.197 38.000 0.015 0.000 1.394 399 I HN 0.026 nan 8.210 nan 0.000 0.552 400 G N 5.716 114.532 108.800 0.027 0.000 2.482 400 G HA2 0.689 4.649 3.960 0.000 0.000 0.317 400 G HA3 0.689 4.649 3.960 0.000 0.000 0.317 400 G C -1.732 173.292 174.900 0.207 0.000 1.241 400 G CA -0.321 44.825 45.100 0.076 0.000 0.967 400 G HN 0.379 nan 8.290 nan 0.000 0.482 401 F N 1.485 121.434 119.950 -0.000 0.000 2.581 401 F HA 0.555 5.082 4.527 0.000 0.000 0.311 401 F C -0.543 175.265 175.800 0.013 0.000 1.113 401 F CA -0.773 57.239 58.000 0.021 0.000 0.935 401 F CB 2.263 41.284 39.000 0.034 0.000 1.232 401 F HN 0.413 nan 8.300 nan 0.000 0.445 402 V N 6.537 126.237 119.914 -0.357 0.000 2.509 402 V HA 0.429 4.549 4.120 0.000 0.000 0.284 402 V C 0.119 176.040 176.094 -0.288 0.000 1.047 402 V CA -0.506 61.645 62.300 -0.248 0.000 0.952 402 V CB 1.217 32.917 31.823 -0.206 0.000 0.988 402 V HN 0.612 nan 8.190 nan 0.000 0.469 403 I N 2.132 122.656 120.570 -0.076 0.000 2.530 403 I HA 0.660 4.830 4.170 0.000 0.000 0.297 403 I C -0.648 175.467 176.117 -0.004 0.000 1.011 403 I CA -0.870 60.429 61.300 -0.001 0.000 1.107 403 I CB 1.968 40.023 38.000 0.091 0.000 1.285 403 I HN 0.494 nan 8.210 nan 0.000 0.436 404 Q N 4.042 123.862 119.800 0.033 0.000 2.400 404 Q HA 0.491 4.832 4.340 0.000 0.000 0.255 404 Q C 0.742 176.820 176.000 0.130 0.000 1.008 404 Q CA -0.498 55.313 55.803 0.013 0.000 0.841 404 Q CB 2.102 30.849 28.738 0.014 0.000 1.220 404 Q HN 0.900 nan 8.270 nan 0.000 0.474 405 A N 2.876 125.774 122.820 0.131 0.000 2.121 405 A HA -0.183 4.138 4.320 0.000 0.000 0.218 405 A C 1.309 179.155 177.584 0.436 0.000 1.154 405 A CA 0.967 53.154 52.037 0.249 0.000 0.679 405 A CB -0.423 18.731 19.000 0.257 0.000 0.795 405 A HN 0.852 nan 8.150 nan 0.000 0.458 406 Y N -0.007 120.480 120.300 0.311 0.000 2.571 406 Y HA 0.146 4.696 4.550 0.001 0.000 0.294 406 Y C 0.598 176.661 175.900 0.271 0.000 1.141 406 Y CA -0.460 57.877 58.100 0.394 0.000 1.308 406 Y CB -1.368 37.303 38.460 0.352 0.000 1.002 406 Y HN 0.396 nan 8.280 nan 0.000 0.551 407 Q N 1.334 121.454 119.800 0.534 0.000 2.259 407 Q HA 0.133 4.474 4.340 0.000 0.000 0.249 407 Q C 0.595 176.641 176.000 0.077 0.000 0.914 407 Q CA -0.348 55.578 55.803 0.206 0.000 0.904 407 Q CB 1.476 30.347 28.738 0.221 0.000 1.213 407 Q HN 0.269 nan 8.270 nan 0.000 0.428 408 K N 1.335 121.662 120.400 -0.121 0.000 2.209 408 K HA -0.160 4.160 4.320 0.000 0.000 0.204 408 K C 1.582 178.226 176.600 0.074 0.000 1.048 408 K CA 1.224 57.472 56.287 -0.066 0.000 0.940 408 K CB 0.125 32.562 32.500 -0.105 0.000 0.729 408 K HN 0.350 nan 8.250 nan 0.000 0.451 409 R N -0.208 120.331 120.500 0.064 0.000 2.276 409 R HA -0.006 4.334 4.340 0.000 0.000 0.203 409 R C 2.202 178.554 176.300 0.087 0.000 1.017 409 R CA 0.433 56.565 56.100 0.054 0.000 1.010 409 R CB -0.581 29.709 30.300 -0.016 0.000 0.900 409 R HN 0.245 nan 8.270 nan 0.000 0.469 410 C N 1.433 120.809 119.300 0.128 0.000 2.393 410 C HA -0.065 4.395 4.460 0.000 0.000 0.276 410 C C -0.558 174.500 174.990 0.114 0.000 1.215 410 C CA 0.976 60.074 59.018 0.133 0.000 1.743 410 C CB -0.879 26.959 27.740 0.163 0.000 2.044 410 C HN 0.307 nan 8.230 nan 0.000 0.464 411 P HA -0.086 nan 4.420 nan 0.000 0.216 411 P C 1.560 178.911 177.300 0.085 0.000 1.150 411 P CA 1.399 64.554 63.100 0.091 0.000 0.837 411 P CB -0.292 31.465 31.700 0.093 0.000 0.786 412 L N -1.496 119.779 121.223 0.087 0.000 2.179 412 L HA -0.029 4.311 4.340 0.000 0.000 0.208 412 L C 2.419 179.355 176.870 0.109 0.000 1.096 412 L CA 1.210 56.100 54.840 0.083 0.000 0.779 412 L CB -1.713 40.384 42.059 0.063 0.000 0.922 412 L HN -0.091 nan 8.230 nan 0.000 0.443 413 V N 0.265 120.248 119.914 0.115 0.000 2.407 413 V HA -0.260 3.860 4.120 0.000 0.000 0.248 413 V C 2.527 178.735 176.094 0.189 0.000 1.055 413 V CA 1.412 63.812 62.300 0.168 0.000 1.049 413 V CB -0.249 31.676 31.823 0.169 0.000 0.662 413 V HN 0.265 nan 8.190 nan 0.000 0.455 414 I N 0.156 120.800 120.570 0.125 0.000 2.226 414 I HA -0.235 3.935 4.170 0.000 0.000 0.245 414 I C 2.277 178.431 176.117 0.061 0.000 1.100 414 I CA 1.569 62.917 61.300 0.081 0.000 1.374 414 I CB -0.493 37.539 38.000 0.054 0.000 1.057 414 I HN 0.316 nan 8.210 nan 0.000 0.413 415 D N 0.075 120.521 120.400 0.076 0.000 2.123 415 D HA -0.251 4.389 4.640 0.000 0.000 0.196 415 D C 1.908 178.244 176.300 0.060 0.000 0.992 415 D CA 1.402 55.437 54.000 0.059 0.000 0.833 415 D CB -0.474 40.366 40.800 0.067 0.000 0.954 415 D HN 0.398 nan 8.370 nan 0.000 0.455 416 Y N 1.490 121.795 120.300 0.008 0.000 2.145 416 Y HA -0.164 4.387 4.550 0.000 0.000 0.286 416 Y C 2.144 178.036 175.900 -0.014 0.000 1.145 416 Y CA 1.353 59.452 58.100 -0.002 0.000 1.148 416 Y CB -0.512 37.945 38.460 -0.006 0.000 0.981 416 Y HN -0.088 nan 8.280 nan 0.000 0.507 417 L N -0.380 120.699 121.223 -0.240 0.000 2.093 417 L HA -0.207 4.134 4.340 0.000 0.000 0.208 417 L C 2.502 179.223 176.870 -0.248 0.000 1.085 417 L CA 1.349 55.999 54.840 -0.317 0.000 0.755 417 L CB -0.555 41.454 42.059 -0.083 0.000 0.904 417 L HN 0.277 nan 8.230 nan 0.000 0.435 418 I N 0.182 120.668 120.570 -0.141 0.000 2.179 418 I HA -0.338 3.832 4.170 0.000 0.000 0.242 418 I C 2.201 178.245 176.117 -0.122 0.000 1.088 418 I CA 1.826 63.067 61.300 -0.098 0.000 1.357 418 I CB -0.267 37.706 38.000 -0.047 0.000 1.051 418 I HN 0.311 nan 8.210 nan 0.000 0.409 419 D N 0.587 120.900 120.400 -0.145 0.000 2.144 419 D HA -0.215 4.425 4.640 0.000 0.000 0.199 419 D C 2.047 178.245 176.300 -0.170 0.000 0.984 419 D CA 0.837 54.762 54.000 -0.125 0.000 0.834 419 D CB 0.094 40.846 40.800 -0.079 0.000 0.955 419 D HN 0.173 nan 8.370 nan 0.000 0.465 420 L N 0.215 121.237 121.223 -0.336 0.000 2.093 420 L HA 0.103 4.444 4.340 0.000 0.000 0.208 420 L C 2.089 178.831 176.870 -0.213 0.000 1.085 420 L CA 1.908 56.567 54.840 -0.302 0.000 0.755 420 L CB -0.833 40.907 42.059 -0.532 0.000 0.904 420 L HN 0.068 nan 8.230 nan 0.000 0.435 421 A N -1.446 121.255 122.820 -0.198 0.000 1.930 421 A HA -0.158 4.162 4.320 0.000 0.000 0.217 421 A C 2.238 179.751 177.584 -0.119 0.000 1.175 421 A CA 2.124 54.069 52.037 -0.153 0.000 0.627 421 A CB -1.133 17.797 19.000 -0.116 0.000 0.815 421 A HN 0.510 nan 8.150 nan 0.000 0.443 422 T N -0.390 114.109 114.554 -0.091 0.000 2.701 422 T HA -0.121 4.229 4.350 0.000 0.000 0.263 422 T C 2.108 176.787 174.700 -0.035 0.000 1.040 422 T CA 1.539 63.607 62.100 -0.053 0.000 1.147 422 T CB -0.217 68.629 68.868 -0.037 0.000 0.865 422 T HN 0.494 nan 8.240 nan 0.000 0.426 423 R N 1.250 121.745 120.500 -0.009 0.000 2.092 423 R HA -0.033 4.307 4.340 0.000 0.000 0.231 423 R C 2.685 179.010 176.300 0.043 0.000 1.119 423 R CA 1.602 57.759 56.100 0.095 0.000 0.970 423 R CB -0.248 30.192 30.300 0.233 0.000 0.864 423 R HN 0.446 nan 8.270 nan 0.000 0.440 424 S N -0.001 115.559 115.700 -0.233 0.000 2.575 424 S HA 0.088 4.558 4.470 0.000 0.000 0.215 424 S C 0.221 174.640 174.600 -0.303 0.000 0.966 424 S CA -0.390 57.437 58.200 -0.621 0.000 0.911 424 S CB 0.086 62.702 63.200 -0.975 0.000 0.780 424 S HN 0.212 nan 8.310 nan 0.000 0.514 425 R N 1.293 121.698 120.500 -0.158 0.000 3.146 425 R HA -0.161 4.179 4.340 0.000 0.000 0.250 425 R C -0.228 176.015 176.300 -0.096 0.000 0.912 425 R CA 0.979 57.023 56.100 -0.094 0.000 0.633 425 R CB -1.822 28.445 30.300 -0.056 0.000 1.180 425 R HN 0.870 nan 8.270 nan 0.000 0.464 426 R N -0.774 119.662 120.500 -0.107 0.000 2.716 426 R HA 0.485 4.825 4.340 0.000 0.000 0.271 426 R C -1.271 174.976 176.300 -0.088 0.000 1.028 426 R CA -1.250 54.791 56.100 -0.099 0.000 0.883 426 R CB 1.444 31.670 30.300 -0.123 0.000 1.250 426 R HN 0.149 nan 8.270 nan 0.000 0.465 427 R N 2.132 122.583 120.500 -0.081 0.000 2.229 427 R HA 0.361 4.701 4.340 0.000 0.000 0.332 427 R C -0.704 175.549 176.300 -0.077 0.000 0.989 427 R CA -0.516 55.553 56.100 -0.052 0.000 0.842 427 R CB 0.747 31.040 30.300 -0.011 0.000 1.119 427 R HN 0.565 nan 8.270 nan 0.000 0.456 428 L N 5.285 126.473 121.223 -0.059 0.000 2.349 428 L HA 0.307 4.647 4.340 0.000 0.000 0.275 428 L C 0.436 177.304 176.870 -0.002 0.000 1.115 428 L CA -0.217 54.589 54.840 -0.057 0.000 0.820 428 L CB 1.284 43.308 42.059 -0.058 0.000 1.135 428 L HN 0.514 nan 8.230 nan 0.000 0.445 429 M N 4.715 124.310 119.600 -0.008 0.000 2.105 429 M HA 0.343 4.823 4.480 0.000 0.000 0.350 429 M C -0.866 175.455 176.300 0.035 0.000 1.308 429 M CA -0.126 55.210 55.300 0.060 0.000 1.108 429 M CB 0.894 33.511 32.600 0.027 0.000 1.622 429 M HN 0.297 nan 8.290 nan 0.000 0.468 430 I N 4.085 124.642 120.570 -0.021 0.000 2.439 430 I HA 0.343 4.513 4.170 0.000 0.000 0.283 430 I C -0.095 175.942 176.117 -0.134 0.000 1.023 430 I CA -0.386 60.895 61.300 -0.031 0.000 1.100 430 I CB 1.472 39.450 38.000 -0.037 0.000 1.238 430 I HN 0.719 nan 8.210 nan 0.000 0.445 431 R N 5.952 126.404 120.500 -0.080 0.000 2.216 431 R HA 0.376 4.716 4.340 0.000 0.000 0.332 431 R C -1.045 175.194 176.300 -0.103 0.000 1.056 431 R CA -0.642 55.393 56.100 -0.108 0.000 0.901 431 R CB 0.784 31.056 30.300 -0.046 0.000 1.039 431 R HN 0.461 nan 8.270 nan 0.000 0.456 432 L N 6.862 127.997 121.223 -0.146 0.000 2.264 432 L HA 0.343 4.683 4.340 0.000 0.000 0.289 432 L C -0.650 176.260 176.870 0.067 0.000 1.044 432 L CA -0.293 54.480 54.840 -0.112 0.000 0.807 432 L CB 1.464 43.369 42.059 -0.256 0.000 1.192 432 L HN 0.469 nan 8.230 nan 0.000 0.425 433 V N 2.286 122.250 119.914 0.083 0.000 3.155 433 V HA 0.628 4.748 4.120 0.000 0.000 0.313 433 V C 0.740 176.945 176.094 0.184 0.000 1.162 433 V CA -0.641 61.755 62.300 0.161 0.000 1.048 433 V CB 1.735 33.545 31.823 -0.021 0.000 1.092 433 V HN 0.795 nan 8.190 nan 0.000 0.447 434 K N 1.122 121.574 120.400 0.087 0.000 2.017 434 K HA 0.563 4.883 4.320 0.000 0.000 0.207 434 K C 0.745 177.082 176.600 -0.438 0.000 1.035 434 K CA 1.132 57.410 56.287 -0.015 0.000 0.947 434 K CB -0.162 32.315 32.500 -0.038 0.000 0.749 434 K HN 1.352 nan 8.250 nan 0.000 0.443 435 G N -1.161 107.334 108.800 -0.509 0.000 2.352 435 G HA2 0.303 4.264 3.960 0.000 0.000 0.303 435 G HA3 0.303 4.264 3.960 0.000 0.000 0.303 435 G C -0.706 174.029 174.900 -0.274 0.000 1.593 435 G CA -0.300 44.310 45.100 -0.817 0.000 0.963 435 G HN 0.180 nan 8.290 nan 0.000 0.685 436 A N -0.257 122.562 122.820 -0.001 0.000 2.343 436 A HA 0.546 4.866 4.320 0.000 0.000 0.223 436 A C 0.637 178.153 177.584 -0.112 0.000 1.214 436 A CA 0.604 52.574 52.037 -0.112 0.000 0.900 436 A CB 0.062 18.840 19.000 -0.371 0.000 0.942 436 A HN 0.860 nan 8.150 nan 0.000 0.507 437 Y N -2.952 117.571 120.300 0.372 0.000 2.720 437 Y HA 0.179 4.729 4.550 0.000 0.000 0.268 437 Y C 1.136 177.203 175.900 0.278 0.000 1.142 437 Y CA -1.568 56.702 58.100 0.283 0.000 1.193 437 Y CB -0.553 38.042 38.460 0.224 0.000 1.176 437 Y HN 0.548 nan 8.280 nan 0.000 0.542 438 W N 1.867 123.361 121.300 0.323 0.000 2.335 438 W HA -0.206 4.454 4.660 0.000 0.000 0.311 438 W C 1.571 178.102 176.519 0.020 0.000 1.213 438 W CA 2.308 59.708 57.345 0.092 0.000 1.274 438 W CB -0.017 29.542 29.460 0.165 0.000 1.148 438 W HN 0.110 nan 8.180 nan 0.000 0.498 439 D N -0.515 119.969 120.400 0.139 0.000 2.097 439 D HA -0.184 4.457 4.640 0.000 0.000 0.195 439 D C 2.171 178.358 176.300 -0.188 0.000 0.989 439 D CA 2.026 55.956 54.000 -0.118 0.000 0.827 439 D CB -0.518 40.336 40.800 0.090 0.000 0.966 439 D HN 0.169 nan 8.370 nan 0.000 0.456 440 S N 0.793 116.469 115.700 -0.039 0.000 2.382 440 S HA -0.124 4.346 4.470 0.000 0.000 0.228 440 S C 1.799 176.354 174.600 -0.076 0.000 1.027 440 S CA 0.787 58.978 58.200 -0.015 0.000 0.991 440 S CB -0.043 63.219 63.200 0.104 0.000 0.823 440 S HN 0.246 nan 8.310 nan 0.000 0.469 441 E N 1.075 121.201 120.200 -0.123 0.000 2.077 441 E HA -0.095 4.255 4.350 0.000 0.000 0.193 441 E C 2.068 178.539 176.600 -0.214 0.000 0.989 441 E CA 0.760 57.057 56.400 -0.171 0.000 0.800 441 E CB -0.317 29.228 29.700 -0.259 0.000 0.746 441 E HN 0.396 nan 8.360 nan 0.000 0.452 442 I N 1.240 121.554 120.570 -0.426 0.000 2.179 442 I HA -0.231 3.939 4.170 0.000 0.000 0.242 442 I C 2.221 178.262 176.117 -0.126 0.000 1.088 442 I CA 1.240 62.313 61.300 -0.378 0.000 1.357 442 I CB -0.840 36.662 38.000 -0.830 0.000 1.051 442 I HN 0.044 nan 8.210 nan 0.000 0.409 443 K N 0.350 120.656 120.400 -0.157 0.000 2.026 443 K HA -0.226 4.094 4.320 0.000 0.000 0.208 443 K C 2.204 178.774 176.600 -0.050 0.000 1.048 443 K CA 1.508 57.747 56.287 -0.079 0.000 0.929 443 K CB -0.210 32.249 32.500 -0.068 0.000 0.713 443 K HN 0.015 nan 8.250 nan 0.000 0.439 444 R N 1.155 121.623 120.500 -0.054 0.000 2.096 444 R HA -0.145 4.195 4.340 0.000 0.000 0.240 444 R C 1.927 178.190 176.300 -0.063 0.000 1.139 444 R CA 2.097 58.169 56.100 -0.046 0.000 0.952 444 R CB -0.838 29.438 30.300 -0.040 0.000 0.854 444 R HN 0.221 nan 8.270 nan 0.000 0.436 445 A N -0.014 122.768 122.820 -0.063 0.000 1.969 445 A HA -0.134 4.186 4.320 0.000 0.000 0.218 445 A C 2.074 179.555 177.584 -0.173 0.000 1.169 445 A CA 1.441 53.397 52.037 -0.136 0.000 0.635 445 A CB -0.402 18.510 19.000 -0.145 0.000 0.810 445 A HN 0.573 nan 8.150 nan 0.000 0.445 446 Q N -1.195 118.558 119.800 -0.077 0.000 2.230 446 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 446 Q C 1.972 177.930 176.000 -0.069 0.000 0.963 446 Q CA 1.291 57.054 55.803 -0.065 0.000 0.866 446 Q CB -0.146 28.598 28.738 0.010 0.000 0.931 446 Q HN 0.720 nan 8.270 nan 0.000 0.452 447 M N -0.041 119.522 119.600 -0.062 0.000 2.388 447 M HA -0.081 4.400 4.480 0.000 0.000 0.265 447 M C 0.799 177.059 176.300 -0.066 0.000 1.088 447 M CA 0.753 56.021 55.300 -0.053 0.000 1.134 447 M CB 0.289 32.866 32.600 -0.039 0.000 1.384 447 M HN 0.017 nan 8.290 nan 0.000 0.447 448 D N 0.388 120.735 120.400 -0.088 0.000 2.277 448 D HA 0.013 4.653 4.640 0.000 0.000 0.208 448 D C 1.300 177.533 176.300 -0.111 0.000 0.962 448 D CA 1.046 54.987 54.000 -0.098 0.000 0.865 448 D CB -0.209 40.520 40.800 -0.117 0.000 0.939 448 D HN 0.470 nan 8.370 nan 0.000 0.510 449 G N 1.153 109.877 108.800 -0.127 0.000 2.305 449 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 449 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 449 G C 0.291 175.106 174.900 -0.142 0.000 1.036 449 G CA 0.270 45.294 45.100 -0.126 0.000 0.887 449 G HN 0.286 nan 8.290 nan 0.000 0.505 450 L N -1.046 120.065 121.223 -0.186 0.000 2.569 450 L HA 0.378 4.718 4.340 0.000 0.000 0.247 450 L C 2.206 178.957 176.870 -0.199 0.000 1.135 450 L CA -0.043 54.685 54.840 -0.187 0.000 0.812 450 L CB 0.425 42.352 42.059 -0.219 0.000 1.431 450 L HN 0.380 nan 8.230 nan 0.000 0.499 451 E N -1.032 119.065 120.200 -0.172 0.000 2.333 451 E HA 0.116 4.466 4.350 0.000 0.000 0.198 451 E C 0.509 177.012 176.600 -0.162 0.000 1.007 451 E CA 0.505 56.822 56.400 -0.138 0.000 0.845 451 E CB -0.523 29.118 29.700 -0.100 0.000 0.766 451 E HN 0.906 nan 8.360 nan 0.000 0.507 452 G N -1.433 107.220 108.800 -0.245 0.000 2.340 452 G HA2 0.427 4.387 3.960 0.000 0.000 0.299 452 G HA3 0.427 4.387 3.960 0.000 0.000 0.299 452 G C -1.608 173.065 174.900 -0.378 0.000 1.291 452 G CA -0.753 44.182 45.100 -0.275 0.000 0.841 452 G HN 0.192 nan 8.290 nan 0.000 0.500 453 Y N 0.834 121.090 120.300 -0.074 0.000 2.310 453 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 453 Y C -1.048 174.796 175.900 -0.093 0.000 1.151 453 Y CA -1.674 56.368 58.100 -0.096 0.000 1.195 453 Y CB 2.184 40.598 38.460 -0.076 0.000 1.210 453 Y HN 0.302 nan 8.280 nan 0.000 0.483 454 P HA -0.053 nan 4.420 nan 0.000 0.236 454 P C -0.141 177.150 177.300 -0.014 0.000 1.177 454 P CA 0.801 63.956 63.100 0.093 0.000 0.773 454 P CB 0.284 32.100 31.700 0.195 0.000 0.878 455 V N -4.248 115.625 119.914 -0.068 0.000 3.046 455 V HA 0.500 4.620 4.120 0.000 0.000 0.316 455 V C -0.184 175.844 176.094 -0.110 0.000 1.104 455 V CA -1.778 60.427 62.300 -0.158 0.000 1.006 455 V CB 0.830 32.490 31.823 -0.271 0.000 1.058 455 V HN -0.174 nan 8.190 nan 0.000 0.440 456 Y N 0.945 121.399 120.300 0.256 0.000 2.426 456 Y HA 0.367 4.917 4.550 0.000 0.000 0.344 456 Y C 1.998 178.098 175.900 0.334 0.000 1.256 456 Y CA 0.766 59.052 58.100 0.309 0.000 1.451 456 Y CB 1.036 39.714 38.460 0.362 0.000 1.342 456 Y HN 0.886 nan 8.280 nan 0.000 0.600 457 T N -2.548 112.274 114.554 0.447 0.000 2.985 457 T HA 0.323 4.673 4.350 0.000 0.000 0.254 457 T C 0.360 175.226 174.700 0.276 0.000 1.021 457 T CA -0.332 61.971 62.100 0.339 0.000 0.957 457 T CB 0.155 69.103 68.868 0.134 0.000 1.047 457 T HN 0.440 nan 8.240 nan 0.000 0.511 458 R N 1.171 121.712 120.500 0.068 0.000 2.445 458 R HA 0.452 4.792 4.340 0.000 0.000 0.308 458 R C 1.028 177.160 176.300 -0.280 0.000 0.961 458 R CA -0.828 55.123 56.100 -0.249 0.000 0.862 458 R CB 1.468 31.270 30.300 -0.830 0.000 1.144 458 R HN -0.081 nan 8.270 nan 0.000 0.447 459 K N 2.319 122.565 120.400 -0.256 0.000 2.097 459 K HA -0.107 4.213 4.320 0.000 0.000 0.206 459 K C 1.542 178.047 176.600 -0.158 0.000 1.049 459 K CA 1.407 57.560 56.287 -0.223 0.000 0.933 459 K CB 0.088 32.444 32.500 -0.240 0.000 0.717 459 K HN 0.443 nan 8.250 nan 0.000 0.442 460 V N 1.171 120.956 119.914 -0.215 0.000 2.594 460 V HA -0.237 3.883 4.120 0.000 0.000 0.253 460 V C 1.846 177.934 176.094 -0.009 0.000 1.069 460 V CA 1.596 63.818 62.300 -0.131 0.000 1.082 460 V CB -0.495 31.243 31.823 -0.142 0.000 0.680 460 V HN 0.264 nan 8.190 nan 0.000 0.469 461 Y N 0.737 120.966 120.300 -0.120 0.000 2.200 461 Y HA -0.103 4.448 4.550 0.000 0.000 0.290 461 Y C 2.807 178.483 175.900 -0.373 0.000 1.137 461 Y CA 1.388 59.312 58.100 -0.292 0.000 1.163 461 Y CB -1.760 36.466 38.460 -0.390 0.000 0.988 461 Y HN 0.244 nan 8.280 nan 0.000 0.518 462 T N 0.198 114.759 114.554 0.012 0.000 2.720 462 T HA -0.185 4.165 4.350 0.000 0.000 0.268 462 T C 1.419 176.184 174.700 0.107 0.000 1.037 462 T CA 1.798 63.982 62.100 0.139 0.000 1.144 462 T CB -0.373 68.623 68.868 0.213 0.000 0.864 462 T HN 0.280 nan 8.240 nan 0.000 0.444 463 D N 0.613 121.040 120.400 0.046 0.000 2.117 463 D HA -0.061 4.579 4.640 0.000 0.000 0.197 463 D C 2.254 178.609 176.300 0.092 0.000 0.987 463 D CA 0.650 54.678 54.000 0.046 0.000 0.829 463 D CB -0.577 40.222 40.800 -0.002 0.000 0.961 463 D HN 0.201 nan 8.370 nan 0.000 0.460 464 V N 0.582 120.528 119.914 0.053 0.000 2.343 464 V HA -0.223 3.897 4.120 0.000 0.000 0.247 464 V C 2.597 178.723 176.094 0.055 0.000 1.051 464 V CA 1.879 64.206 62.300 0.043 0.000 1.036 464 V CB -0.534 31.292 31.823 0.005 0.000 0.654 464 V HN 0.204 nan 8.190 nan 0.000 0.451 465 S N -1.325 114.397 115.700 0.038 0.000 2.356 465 S HA -0.266 4.204 4.470 0.000 0.000 0.223 465 S C 1.990 176.685 174.600 0.158 0.000 1.032 465 S CA 1.896 60.156 58.200 0.099 0.000 1.005 465 S CB -0.486 62.819 63.200 0.175 0.000 0.867 465 S HN 0.649 nan 8.310 nan 0.000 0.449 466 Y N 1.759 122.101 120.300 0.070 0.000 2.128 466 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 466 Y C 2.022 177.946 175.900 0.041 0.000 1.154 466 Y CA 2.044 60.184 58.100 0.066 0.000 1.149 466 Y CB -0.256 38.233 38.460 0.047 0.000 0.976 466 Y HN 0.258 nan 8.280 nan 0.000 0.505 467 L N -0.792 120.579 121.223 0.247 0.000 2.056 467 L HA -0.214 4.126 4.340 0.000 0.000 0.207 467 L C 2.783 179.678 176.870 0.042 0.000 1.078 467 L CA 1.034 55.949 54.840 0.125 0.000 0.749 467 L CB -1.021 41.105 42.059 0.111 0.000 0.901 467 L HN 0.301 nan 8.230 nan 0.000 0.433 468 A N -0.665 122.184 122.820 0.049 0.000 1.902 468 A HA -0.226 4.094 4.320 0.000 0.000 0.217 468 A C 2.406 180.001 177.584 0.019 0.000 1.181 468 A CA 1.890 53.946 52.037 0.032 0.000 0.623 468 A CB -1.173 17.852 19.000 0.041 0.000 0.818 468 A HN 0.532 nan 8.150 nan 0.000 0.443 469 C N -1.044 118.262 119.300 0.011 0.000 2.425 469 C HA 0.081 4.541 4.460 0.000 0.000 0.277 469 C C 3.302 178.279 174.990 -0.022 0.000 1.280 469 C CA 0.674 59.685 59.018 -0.012 0.000 1.744 469 C CB -1.335 26.382 27.740 -0.039 0.000 1.989 469 C HN 0.700 nan 8.230 nan 0.000 0.491 470 A N 0.426 123.216 122.820 -0.050 0.000 1.933 470 A HA -0.185 4.135 4.320 0.000 0.000 0.218 470 A C 2.199 179.796 177.584 0.023 0.000 1.175 470 A CA 1.508 53.561 52.037 0.026 0.000 0.628 470 A CB -0.413 18.461 19.000 -0.211 0.000 0.814 470 A HN 0.677 nan 8.150 nan 0.000 0.444 471 K N -0.132 120.258 120.400 -0.018 0.000 2.025 471 K HA -0.131 4.190 4.320 0.000 0.000 0.207 471 K C 2.057 178.662 176.600 0.007 0.000 1.049 471 K CA 1.616 57.895 56.287 -0.015 0.000 0.933 471 K CB -0.213 32.281 32.500 -0.011 0.000 0.714 471 K HN 0.436 nan 8.250 nan 0.000 0.438 472 K N 0.898 121.306 120.400 0.013 0.000 2.063 472 K HA -0.122 4.198 4.320 0.000 0.000 0.208 472 K C 2.176 178.785 176.600 0.016 0.000 1.048 472 K CA 1.193 57.489 56.287 0.016 0.000 0.928 472 K CB -0.155 32.356 32.500 0.019 0.000 0.713 472 K HN 0.085 nan 8.250 nan 0.000 0.442 473 L N 0.621 121.858 121.223 0.023 0.000 2.027 473 L HA -0.161 4.180 4.340 0.000 0.000 0.206 473 L C 2.266 179.148 176.870 0.020 0.000 1.074 473 L CA 1.008 55.852 54.840 0.008 0.000 0.745 473 L CB -0.367 41.681 42.059 -0.018 0.000 0.898 473 L HN 0.170 nan 8.230 nan 0.000 0.433 474 L N -0.308 120.947 121.223 0.054 0.000 2.362 474 L HA -0.135 4.205 4.340 0.000 0.000 0.219 474 L C 2.614 179.500 176.870 0.027 0.000 1.134 474 L CA 0.670 55.534 54.840 0.040 0.000 0.807 474 L CB -0.514 41.552 42.059 0.011 0.000 0.927 474 L HN 0.229 nan 8.230 nan 0.000 0.447 475 A N -0.302 122.531 122.820 0.020 0.000 2.119 475 A HA 0.027 4.348 4.320 0.000 0.000 0.216 475 A C 1.253 178.850 177.584 0.022 0.000 1.152 475 A CA 0.986 53.034 52.037 0.018 0.000 0.708 475 A CB -0.198 18.810 19.000 0.013 0.000 0.805 475 A HN 0.248 nan 8.150 nan 0.000 0.460 476 V N -3.693 116.234 119.914 0.022 0.000 2.446 476 V HA 0.314 4.434 4.120 0.000 0.000 0.257 476 V C -2.106 174.007 176.094 0.032 0.000 1.036 476 V CA -1.213 61.099 62.300 0.019 0.000 1.196 476 V CB 0.594 32.420 31.823 0.005 0.000 1.446 476 V HN 0.133 nan 8.190 nan 0.000 0.558 477 P HA -0.116 nan 4.420 nan 0.000 0.222 477 P C 1.364 178.711 177.300 0.078 0.000 1.147 477 P CA 1.439 64.592 63.100 0.089 0.000 0.790 477 P CB 0.074 31.861 31.700 0.144 0.000 0.780 478 N N 0.299 119.025 118.700 0.043 0.000 2.381 478 N HA -0.092 4.648 4.740 0.000 0.000 0.182 478 N C 1.499 177.015 175.510 0.010 0.000 1.025 478 N CA 0.979 54.042 53.050 0.021 0.000 0.888 478 N CB -0.987 37.502 38.487 0.003 0.000 0.965 478 N HN 0.272 nan 8.380 nan 0.000 0.438 479 L N -0.684 120.544 121.223 0.009 0.000 2.575 479 L HA 0.446 4.786 4.340 0.000 0.000 0.228 479 L C 0.372 177.237 176.870 -0.007 0.000 1.075 479 L CA 0.182 55.014 54.840 -0.013 0.000 0.867 479 L CB 0.465 42.508 42.059 -0.027 0.000 1.097 479 L HN -0.033 nan 8.230 nan 0.000 0.485 480 I N -1.219 119.365 120.570 0.023 0.000 2.644 480 I HA 0.173 4.343 4.170 0.000 0.000 0.291 480 I C -1.579 174.597 176.117 0.098 0.000 1.180 480 I CA -0.700 60.617 61.300 0.029 0.000 1.040 480 I CB 2.846 40.837 38.000 -0.015 0.000 1.255 480 I HN -0.175 nan 8.210 nan 0.000 0.422 481 Y N 9.020 129.303 120.300 -0.028 0.000 2.504 481 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 481 Y C -2.500 173.339 175.900 -0.102 0.000 0.974 481 Y CA -2.940 55.154 58.100 -0.010 0.000 1.232 481 Y CB 0.831 39.346 38.460 0.092 0.000 1.108 481 Y HN 0.238 nan 8.280 nan 0.000 0.509 482 P HA 0.217 nan 4.420 nan 0.000 0.280 482 P C -1.493 175.215 177.300 -0.987 0.000 1.244 482 P CA -0.255 62.391 63.100 -0.757 0.000 0.784 482 P CB 0.993 32.148 31.700 -0.909 0.000 0.913 483 Q N 2.153 121.460 119.800 -0.821 0.000 2.394 483 Q HA 0.390 4.730 4.340 0.000 0.000 0.261 483 Q C -1.096 174.682 176.000 -0.369 0.000 1.023 483 Q CA -0.205 55.297 55.803 -0.501 0.000 0.720 483 Q CB 0.897 29.481 28.738 -0.255 0.000 1.241 483 Q HN 0.420 nan 8.270 nan 0.000 0.483 484 F N 1.690 121.629 119.950 -0.018 0.000 2.377 484 F HA 0.410 4.937 4.527 0.000 0.000 0.360 484 F C 0.625 176.576 175.800 0.253 0.000 1.147 484 F CA -0.810 57.267 58.000 0.130 0.000 1.170 484 F CB 0.839 39.914 39.000 0.125 0.000 1.339 484 F HN 0.479 nan 8.300 nan 0.000 0.552 485 A N 3.274 126.290 122.820 0.326 0.000 2.350 485 A HA 0.583 4.903 4.320 0.000 0.000 0.293 485 A C 0.177 177.810 177.584 0.083 0.000 1.231 485 A CA -0.016 52.116 52.037 0.157 0.000 0.883 485 A CB 0.445 19.472 19.000 0.045 0.000 1.133 485 A HN 0.613 nan 8.150 nan 0.000 0.533 486 T N 1.204 115.751 114.554 -0.011 0.000 2.893 486 T HA 0.436 4.786 4.350 0.000 0.000 0.337 486 T C -0.348 174.237 174.700 -0.192 0.000 1.587 486 T CA -0.482 61.486 62.100 -0.221 0.000 1.066 486 T CB 0.690 69.424 68.868 -0.223 0.000 1.414 486 T HN 0.688 nan 8.240 nan 0.000 0.488 487 H N 1.433 120.476 119.070 -0.045 0.000 2.592 487 H HA 0.376 4.932 4.556 0.000 0.000 0.279 487 H C 0.472 175.581 175.328 -0.366 0.000 1.089 487 H CA -0.587 55.417 56.048 -0.073 0.000 1.150 487 H CB 0.480 30.262 29.762 0.033 0.000 1.575 487 H HN 0.270 nan 8.280 nan 0.000 0.547 488 N N 1.238 119.649 118.700 -0.481 0.000 2.422 488 N HA 0.143 4.883 4.740 0.000 0.000 0.266 488 N C 0.854 175.792 175.510 -0.952 0.000 1.007 488 N CA 0.058 52.474 53.050 -1.056 0.000 0.941 488 N CB 1.541 39.675 38.487 -0.587 0.000 1.115 488 N HN 0.265 nan 8.380 nan 0.000 0.492 489 A N 3.802 125.836 122.820 -1.310 0.000 1.930 489 A HA -0.172 4.148 4.320 0.000 0.000 0.217 489 A C 1.968 179.322 177.584 -0.383 0.000 1.175 489 A CA 1.116 52.782 52.037 -0.618 0.000 0.627 489 A CB -0.814 18.006 19.000 -0.301 0.000 0.815 489 A HN 0.915 nan 8.150 nan 0.000 0.443 490 H N 0.079 118.931 119.070 -0.364 0.000 2.326 490 H HA -0.096 4.460 4.556 0.000 0.000 0.301 490 H C 1.991 177.203 175.328 -0.194 0.000 1.081 490 H CA 2.034 57.965 56.048 -0.196 0.000 1.334 490 H CB -0.241 29.459 29.762 -0.103 0.000 1.385 490 H HN 0.413 nan 8.280 nan 0.000 0.504 491 T N 2.161 116.552 114.554 -0.271 0.000 2.665 491 T HA -0.182 4.168 4.350 0.000 0.000 0.268 491 T C 2.288 176.835 174.700 -0.254 0.000 1.035 491 T CA 1.418 63.353 62.100 -0.275 0.000 1.151 491 T CB -0.572 68.077 68.868 -0.365 0.000 0.862 491 T HN 0.274 nan 8.240 nan 0.000 0.438 492 L N 0.564 121.619 121.223 -0.281 0.000 2.017 492 L HA -0.107 4.233 4.340 0.000 0.000 0.208 492 L C 2.755 179.533 176.870 -0.154 0.000 1.073 492 L CA 1.650 56.353 54.840 -0.229 0.000 0.745 492 L CB -0.558 41.189 42.059 -0.521 0.000 0.894 492 L HN 0.293 nan 8.230 nan 0.000 0.432 493 A N -0.410 122.253 122.820 -0.262 0.000 1.933 493 A HA -0.151 4.169 4.320 0.000 0.000 0.218 493 A C 2.394 179.900 177.584 -0.130 0.000 1.175 493 A CA 1.630 53.554 52.037 -0.189 0.000 0.628 493 A CB -0.874 17.990 19.000 -0.227 0.000 0.814 493 A HN 0.590 nan 8.150 nan 0.000 0.444 494 A N -0.396 122.244 122.820 -0.300 0.000 1.898 494 A HA 0.008 4.328 4.320 0.000 0.000 0.216 494 A C 1.951 179.441 177.584 -0.158 0.000 1.181 494 A CA 1.604 53.489 52.037 -0.253 0.000 0.620 494 A CB -0.494 18.284 19.000 -0.370 0.000 0.819 494 A HN 0.373 nan 8.150 nan 0.000 0.442 495 I N -1.593 118.872 120.570 -0.176 0.000 2.179 495 I HA -0.207 3.963 4.170 0.000 0.000 0.242 495 I C 2.274 178.266 176.117 -0.207 0.000 1.088 495 I CA 1.198 62.302 61.300 -0.326 0.000 1.357 495 I CB -1.080 36.621 38.000 -0.498 0.000 1.051 495 I HN 0.538 nan 8.210 nan 0.000 0.409 496 Y N 1.382 121.655 120.300 -0.045 0.000 2.102 496 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 496 Y C 2.549 178.446 175.900 -0.004 0.000 1.178 496 Y CA 1.954 60.098 58.100 0.073 0.000 1.146 496 Y CB -0.109 38.433 38.460 0.137 0.000 0.968 496 Y HN 0.238 nan 8.280 nan 0.000 0.504 497 Q N -0.042 119.808 119.800 0.084 0.000 2.083 497 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 497 Q C 2.464 178.419 176.000 -0.074 0.000 0.969 497 Q CA 1.467 57.271 55.803 0.000 0.000 0.838 497 Q CB -0.512 28.255 28.738 0.048 0.000 0.900 497 Q HN 0.557 nan 8.270 nan 0.000 0.436 498 L N 0.456 121.616 121.223 -0.106 0.000 2.275 498 L HA -0.087 4.253 4.340 0.000 0.000 0.215 498 L C 2.178 178.966 176.870 -0.137 0.000 1.119 498 L CA 0.767 55.536 54.840 -0.120 0.000 0.790 498 L CB -0.439 41.528 42.059 -0.154 0.000 0.919 498 L HN 0.094 nan 8.230 nan 0.000 0.443 499 A N -0.192 122.512 122.820 -0.193 0.000 2.168 499 A HA 0.298 4.618 4.320 0.000 0.000 0.215 499 A C 1.371 178.927 177.584 -0.047 0.000 1.152 499 A CA 0.833 52.778 52.037 -0.153 0.000 0.716 499 A CB -0.598 18.273 19.000 -0.215 0.000 0.794 499 A HN 0.481 nan 8.150 nan 0.000 0.465 500 G N -1.281 107.477 108.800 -0.069 0.000 2.741 500 G HA2 -0.197 3.763 3.960 0.000 0.000 0.222 500 G HA3 -0.197 3.763 3.960 0.000 0.000 0.222 500 G C -0.280 174.600 174.900 -0.034 0.000 1.364 500 G CA -0.017 45.061 45.100 -0.037 0.000 0.866 500 G HN 0.661 nan 8.290 nan 0.000 0.555 501 Q N -0.060 119.736 119.800 -0.006 0.000 2.317 501 Q HA 0.486 4.826 4.340 0.000 0.000 0.229 501 Q C 0.837 176.868 176.000 0.052 0.000 0.984 501 Q CA 0.308 56.117 55.803 0.009 0.000 0.911 501 Q CB 0.186 28.934 28.738 0.016 0.000 1.217 501 Q HN 0.852 nan 8.270 nan 0.000 0.501 502 N N 0.321 119.065 118.700 0.073 0.000 2.806 502 N HA -0.263 4.477 4.740 0.000 0.000 0.248 502 N C -1.455 174.149 175.510 0.157 0.000 1.081 502 N CA 0.164 53.278 53.050 0.107 0.000 0.680 502 N CB -1.554 36.984 38.487 0.086 0.000 0.941 502 N HN 0.478 nan 8.380 nan 0.000 0.554 503 Y N 2.171 122.479 120.300 0.014 0.000 2.702 503 Y HA 0.169 4.719 4.550 0.000 0.000 0.336 503 Y C 0.204 176.126 175.900 0.037 0.000 1.235 503 Y CA 0.170 58.240 58.100 -0.050 0.000 1.492 503 Y CB 0.301 38.700 38.460 -0.102 0.000 1.308 503 Y HN 0.223 nan 8.280 nan 0.000 0.589 504 Y N 4.696 124.390 120.300 -1.010 0.000 2.477 504 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 504 Y C -2.478 172.696 175.900 -1.210 0.000 0.981 504 Y CA -3.239 54.375 58.100 -0.810 0.000 1.033 504 Y CB 1.249 39.472 38.460 -0.395 0.000 1.245 504 Y HN 0.335 nan 8.280 nan 0.000 0.455 505 P HA -0.153 nan 4.420 nan 0.000 0.217 505 P C 1.418 178.545 177.300 -0.287 0.000 1.151 505 P CA 2.746 65.662 63.100 -0.306 0.000 0.849 505 P CB 0.078 31.732 31.700 -0.076 0.000 0.787 506 G N -0.918 107.695 108.800 -0.311 0.000 3.026 506 G HA2 -0.152 3.808 3.960 0.000 0.000 0.208 506 G HA3 -0.152 3.808 3.960 0.000 0.000 0.208 506 G C 1.418 176.233 174.900 -0.142 0.000 1.169 506 G CA -0.080 44.808 45.100 -0.353 0.000 0.788 506 G HN 0.297 nan 8.290 nan 0.000 0.533 507 Q N -0.359 119.055 119.800 -0.643 0.000 2.016 507 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 507 Q C 0.383 176.379 176.000 -0.007 0.000 0.978 507 Q CA 0.920 56.347 55.803 -0.627 0.000 0.833 507 Q CB 0.006 28.018 28.738 -1.211 0.000 0.895 507 Q HN 0.611 nan 8.270 nan 0.000 0.427 508 Y N -2.072 118.163 120.300 -0.108 0.000 2.702 508 Y HA 0.387 4.938 4.550 0.000 0.000 0.336 508 Y C -1.894 173.876 175.900 -0.217 0.000 1.203 508 Y CA -1.292 56.589 58.100 -0.365 0.000 1.072 508 Y CB 0.527 38.863 38.460 -0.207 0.000 1.327 508 Y HN 0.111 nan 8.280 nan 0.000 0.456 509 E N 1.528 121.538 120.200 -0.317 0.000 2.392 509 E HA 0.596 4.946 4.350 0.000 0.000 0.269 509 E C -1.791 174.765 176.600 -0.075 0.000 0.924 509 E CA -0.989 55.308 56.400 -0.171 0.000 0.784 509 E CB 2.629 32.331 29.700 0.004 0.000 1.292 509 E HN 0.492 nan 8.360 nan 0.000 0.447 510 F N 0.390 120.452 119.950 0.186 0.000 2.370 510 F HA 0.323 4.851 4.527 0.000 0.000 0.319 510 F C 0.754 176.538 175.800 -0.027 0.000 1.129 510 F CA -0.304 57.798 58.000 0.171 0.000 1.109 510 F CB 1.331 40.476 39.000 0.242 0.000 1.262 510 F HN 0.259 nan 8.300 nan 0.000 0.534 511 Q N 1.139 121.039 119.800 0.166 0.000 2.421 511 Q HA 0.616 4.956 4.340 0.000 0.000 0.280 511 Q C -1.411 174.566 176.000 -0.037 0.000 1.085 511 Q CA -0.963 54.850 55.803 0.016 0.000 0.807 511 Q CB 2.812 31.583 28.738 0.056 0.000 1.405 511 Q HN 0.883 nan 8.270 nan 0.000 0.419 512 C N -0.756 118.535 119.300 -0.015 0.000 3.241 512 C HA 0.726 5.186 4.460 0.000 0.000 0.312 512 C C -0.929 174.242 174.990 0.303 0.000 1.350 512 C CA -1.007 58.130 59.018 0.198 0.000 1.415 512 C CB 0.367 28.231 27.740 0.207 0.000 1.770 512 C HN 0.867 nan 8.230 nan 0.000 0.466 513 L N 1.935 123.473 121.223 0.524 0.000 2.350 513 L HA 0.361 4.701 4.340 0.000 0.000 0.275 513 L C 0.548 177.610 176.870 0.319 0.000 1.099 513 L CA -0.199 54.884 54.840 0.405 0.000 0.808 513 L CB 0.493 42.783 42.059 0.384 0.000 1.149 513 L HN 0.888 nan 8.230 nan 0.000 0.442 514 H N 2.075 121.308 119.070 0.273 0.000 3.001 514 H HA 0.186 4.743 4.556 0.000 0.000 0.334 514 H C 1.052 176.519 175.328 0.232 0.000 1.034 514 H CA 0.952 57.119 56.048 0.199 0.000 1.420 514 H CB 0.641 30.529 29.762 0.210 0.000 1.405 514 H HN 0.755 nan 8.280 nan 0.000 0.593 515 G N 3.601 112.075 108.800 -0.543 0.000 2.162 515 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 515 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 515 G C 0.693 175.503 174.900 -0.150 0.000 0.976 515 G CA 0.670 45.518 45.100 -0.420 0.000 0.655 515 G HN 0.625 nan 8.290 nan 0.000 0.533 516 M N -1.477 118.057 119.600 -0.111 0.000 2.180 516 M HA 0.259 4.739 4.480 0.000 0.000 0.266 516 M C 2.119 178.236 176.300 -0.306 0.000 1.200 516 M CA 1.134 56.297 55.300 -0.227 0.000 1.101 516 M CB 0.858 33.232 32.600 -0.377 0.000 1.769 516 M HN 0.244 nan 8.290 nan 0.000 0.609 517 G N -0.286 108.427 108.800 -0.144 0.000 3.126 517 G HA2 0.072 4.032 3.960 0.000 0.000 0.224 517 G HA3 0.072 4.032 3.960 0.000 0.000 0.224 517 G C 0.839 175.870 174.900 0.220 0.000 1.142 517 G CA 0.023 45.208 45.100 0.141 0.000 0.759 517 G HN 0.249 nan 8.290 nan 0.000 0.550 518 E N 1.309 121.546 120.200 0.062 0.000 2.058 518 E HA -0.079 4.271 4.350 0.000 0.000 0.194 518 E C -0.173 176.473 176.600 0.078 0.000 0.997 518 E CA 1.600 58.028 56.400 0.047 0.000 0.801 518 E CB -0.524 29.142 29.700 -0.056 0.000 0.746 518 E HN 0.325 nan 8.360 nan 0.000 0.450 519 P HA -0.124 nan 4.420 nan 0.000 0.218 519 P C 1.306 178.592 177.300 -0.024 0.000 1.149 519 P CA 0.688 63.789 63.100 0.002 0.000 0.817 519 P CB 0.114 31.801 31.700 -0.022 0.000 0.785 520 L N -1.585 119.603 121.223 -0.059 0.000 2.027 520 L HA -0.096 4.244 4.340 0.000 0.000 0.206 520 L C 2.024 178.719 176.870 -0.291 0.000 1.074 520 L CA 1.897 56.601 54.840 -0.227 0.000 0.745 520 L CB -1.401 40.436 42.059 -0.370 0.000 0.898 520 L HN -0.065 nan 8.230 nan 0.000 0.433 521 Y N -0.863 119.462 120.300 0.042 0.000 2.544 521 Y HA 0.011 4.561 4.550 0.000 0.000 0.286 521 Y C 2.317 178.325 175.900 0.180 0.000 1.141 521 Y CA 0.259 58.422 58.100 0.104 0.000 1.299 521 Y CB 0.088 38.710 38.460 0.271 0.000 1.030 521 Y HN 0.187 nan 8.280 nan 0.000 0.543 522 E N 0.423 120.780 120.200 0.263 0.000 2.268 522 E HA -0.177 4.173 4.350 0.000 0.000 0.195 522 E C 1.411 178.059 176.600 0.081 0.000 0.995 522 E CA 0.962 57.486 56.400 0.207 0.000 0.836 522 E CB -0.072 29.707 29.700 0.132 0.000 0.763 522 E HN 0.645 nan 8.360 nan 0.000 0.491 523 Q N -0.450 119.351 119.800 0.002 0.000 2.451 523 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 523 Q C 1.670 177.615 176.000 -0.091 0.000 0.947 523 Q CA 0.324 56.090 55.803 -0.062 0.000 0.937 523 Q CB 0.698 29.363 28.738 -0.121 0.000 1.025 523 Q HN 0.076 nan 8.270 nan 0.000 0.511 524 V N -0.842 119.035 119.914 -0.062 0.000 2.950 524 V HA 0.021 4.141 4.120 0.000 0.000 0.231 524 V C 0.784 176.852 176.094 -0.043 0.000 1.205 524 V CA 0.655 62.911 62.300 -0.074 0.000 1.239 524 V CB 0.897 32.673 31.823 -0.078 0.000 1.050 524 V HN 0.069 nan 8.190 nan 0.000 0.498 525 T N 1.706 116.207 114.554 -0.088 0.000 2.779 525 T HA 0.582 4.932 4.350 0.000 0.000 0.296 525 T C 0.196 174.792 174.700 -0.172 0.000 0.938 525 T CA 0.860 62.801 62.100 -0.265 0.000 1.119 525 T CB 0.466 68.826 68.868 -0.847 0.000 0.891 525 T HN 0.872 nan 8.240 nan 0.000 0.526 526 G N 2.694 111.430 108.800 -0.107 0.000 2.359 526 G HA2 0.102 4.062 3.960 0.000 0.000 0.303 526 G HA3 0.102 4.062 3.960 0.000 0.000 0.303 526 G C -1.485 173.406 174.900 -0.016 0.000 1.293 526 G CA -1.207 43.869 45.100 -0.040 0.000 0.964 526 G HN 0.619 nan 8.290 nan 0.000 0.531 527 K N -0.154 120.249 120.400 0.005 0.000 2.326 527 K HA 0.402 4.723 4.320 0.000 0.000 0.275 527 K C 1.477 178.083 176.600 0.010 0.000 1.018 527 K CA -0.309 55.985 56.287 0.012 0.000 0.962 527 K CB 1.870 34.382 32.500 0.020 0.000 0.953 527 K HN 0.273 nan 8.250 nan 0.000 0.475 528 V N 2.301 122.224 119.914 0.016 0.000 2.490 528 V HA -0.258 3.863 4.120 0.000 0.000 0.250 528 V C 1.936 178.039 176.094 0.015 0.000 1.061 528 V CA 2.339 64.649 62.300 0.017 0.000 1.064 528 V CB -0.606 31.234 31.823 0.029 0.000 0.670 528 V HN 0.948 nan 8.190 nan 0.000 0.461 529 A N -0.521 122.309 122.820 0.017 0.000 2.119 529 A HA -0.114 4.207 4.320 0.000 0.000 0.217 529 A C 1.520 179.112 177.584 0.013 0.000 1.153 529 A CA 1.248 53.295 52.037 0.016 0.000 0.692 529 A CB -0.291 18.719 19.000 0.018 0.000 0.799 529 A HN 0.530 nan 8.150 nan 0.000 0.458 530 D N -0.595 119.813 120.400 0.013 0.000 2.336 530 D HA 0.308 4.948 4.640 0.000 0.000 0.228 530 D C 1.201 177.504 176.300 0.005 0.000 1.120 530 D CA 0.830 54.837 54.000 0.012 0.000 0.839 530 D CB -0.143 40.667 40.800 0.018 0.000 0.932 530 D HN 0.487 nan 8.370 nan 0.000 0.509 531 G N 1.187 109.987 108.800 0.001 0.000 2.160 531 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 531 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 531 G C 0.326 175.212 174.900 -0.023 0.000 1.008 531 G CA 0.090 45.184 45.100 -0.009 0.000 0.724 531 G HN 0.238 nan 8.290 nan 0.000 0.514 532 K N -0.458 119.931 120.400 -0.019 0.000 2.139 532 K HA 0.607 4.927 4.320 0.000 0.000 0.243 532 K C 1.402 177.979 176.600 -0.039 0.000 0.983 532 K CA -0.957 55.309 56.287 -0.035 0.000 0.890 532 K CB 1.247 33.732 32.500 -0.025 0.000 1.090 532 K HN 0.050 nan 8.250 nan 0.000 0.445 533 L N 0.415 121.599 121.223 -0.066 0.000 2.395 533 L HA -0.036 4.304 4.340 0.000 0.000 0.218 533 L C 0.701 177.580 176.870 0.015 0.000 1.130 533 L CA 0.437 55.251 54.840 -0.045 0.000 0.826 533 L CB -0.536 41.434 42.059 -0.148 0.000 0.941 533 L HN 0.872 nan 8.230 nan 0.000 0.451 534 N N 1.285 119.973 118.700 -0.020 0.000 2.746 534 N HA -0.163 4.578 4.740 0.000 0.000 0.250 534 N C -0.718 174.720 175.510 -0.121 0.000 1.055 534 N CA -0.060 52.967 53.050 -0.039 0.000 0.699 534 N CB -0.086 38.399 38.487 -0.004 0.000 0.919 534 N HN 0.191 nan 8.380 nan 0.000 0.548 535 R N 0.945 121.390 120.500 -0.091 0.000 2.534 535 R HA 0.496 4.836 4.340 0.000 0.000 0.301 535 R C -2.419 173.867 176.300 -0.023 0.000 0.961 535 R CA -1.592 54.422 56.100 -0.144 0.000 0.871 535 R CB 1.520 31.883 30.300 0.103 0.000 1.170 535 R HN 0.174 nan 8.270 nan 0.000 0.446 536 P HA 0.121 nan 4.420 nan 0.000 0.275 536 P C -0.386 176.922 177.300 0.013 0.000 1.228 536 P CA -0.323 62.748 63.100 -0.048 0.000 0.786 536 P CB 1.029 32.737 31.700 0.013 0.000 0.927 537 C N 4.340 123.580 119.300 -0.100 0.000 2.441 537 C HA 0.516 4.976 4.460 0.000 0.000 0.318 537 C C 0.017 175.005 174.990 -0.003 0.000 1.222 537 C CA -0.670 58.306 59.018 -0.071 0.000 1.474 537 C CB 0.632 28.228 27.740 -0.240 0.000 2.125 537 C HN 0.681 nan 8.230 nan 0.000 0.479 538 R N 5.413 125.909 120.500 -0.008 0.000 2.255 538 R HA 0.638 4.978 4.340 0.000 0.000 0.326 538 R C -0.883 175.379 176.300 -0.062 0.000 0.986 538 R CA -0.435 55.651 56.100 -0.023 0.000 0.847 538 R CB 0.581 30.894 30.300 0.023 0.000 1.111 538 R HN 0.809 nan 8.270 nan 0.000 0.452 539 I N 4.693 125.140 120.570 -0.205 0.000 2.371 539 I HA 0.102 4.272 4.170 0.000 0.000 0.290 539 I C -0.385 175.695 176.117 -0.062 0.000 1.028 539 I CA -0.652 60.542 61.300 -0.178 0.000 1.345 539 I CB 0.808 38.535 38.000 -0.456 0.000 1.407 539 I HN 0.567 nan 8.210 nan 0.000 0.501 540 Y N 6.535 126.825 120.300 -0.017 0.000 2.404 540 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 540 Y C 0.062 176.011 175.900 0.083 0.000 0.995 540 Y CA -0.631 57.487 58.100 0.030 0.000 1.201 540 Y CB 0.830 39.347 38.460 0.095 0.000 1.151 540 Y HN 0.609 nan 8.280 nan 0.000 0.517 541 A N 9.221 131.938 122.820 -0.172 0.000 2.399 541 A HA 0.523 4.843 4.320 0.000 0.000 0.327 541 A C -2.907 174.611 177.584 -0.109 0.000 1.367 541 A CA -1.927 50.082 52.037 -0.047 0.000 0.842 541 A CB 0.059 19.033 19.000 -0.043 0.000 1.142 541 A HN 0.583 nan 8.150 nan 0.000 0.495 542 P HA 0.294 nan 4.420 nan 0.000 0.271 542 P C -0.612 176.644 177.300 -0.074 0.000 1.216 542 P CA 0.057 63.051 63.100 -0.175 0.000 0.771 542 P CB 1.236 32.726 31.700 -0.350 0.000 0.864 543 V N 3.483 123.356 119.914 -0.069 0.000 2.482 543 V HA 0.860 4.980 4.120 0.000 0.000 0.295 543 V C 0.381 176.449 176.094 -0.043 0.000 1.026 543 V CA -0.109 62.168 62.300 -0.039 0.000 0.856 543 V CB 1.346 33.153 31.823 -0.027 0.000 1.001 543 V HN 0.887 nan 8.190 nan 0.000 0.424 544 G N 2.612 111.392 108.800 -0.033 0.000 2.325 544 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 544 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 544 G C -0.557 174.327 174.900 -0.026 0.000 1.448 544 G CA 0.046 45.127 45.100 -0.031 0.000 0.838 544 G HN 0.814 nan 8.290 nan 0.000 0.579 545 T N -2.543 111.975 114.554 -0.060 0.000 2.770 545 T HA 0.400 4.750 4.350 0.000 0.000 0.281 545 T C 1.736 176.389 174.700 -0.079 0.000 0.981 545 T CA 0.912 62.948 62.100 -0.106 0.000 0.955 545 T CB 0.817 69.541 68.868 -0.239 0.000 1.060 545 T HN 1.359 nan 8.240 nan 0.000 0.531 546 H N 0.112 119.208 119.070 0.044 0.000 2.460 546 H HA -0.085 4.471 4.556 0.000 0.000 0.297 546 H C 1.669 177.032 175.328 0.059 0.000 1.103 546 H CA 1.857 57.938 56.048 0.055 0.000 1.292 546 H CB -0.552 29.238 29.762 0.047 0.000 1.376 546 H HN 0.797 nan 8.280 nan 0.000 0.531 547 E N 0.929 121.067 120.200 -0.103 0.000 2.482 547 E HA -0.080 4.270 4.350 0.000 0.000 0.196 547 E C 0.842 177.489 176.600 0.079 0.000 1.047 547 E CA 1.278 57.721 56.400 0.070 0.000 0.869 547 E CB -0.245 29.440 29.700 -0.025 0.000 0.836 547 E HN 0.749 nan 8.360 nan 0.000 0.520 548 T N -1.943 112.648 114.554 0.063 0.000 3.085 548 T HA 0.185 4.535 4.350 0.000 0.000 0.264 548 T C 1.344 176.106 174.700 0.104 0.000 1.019 548 T CA -0.368 61.785 62.100 0.089 0.000 0.910 548 T CB 0.149 69.054 68.868 0.061 0.000 1.059 548 T HN 0.061 nan 8.240 nan 0.000 0.542 549 L N 0.416 121.716 121.223 0.129 0.000 2.463 549 L HA 0.501 4.842 4.340 0.000 0.000 0.219 549 L C 1.749 178.731 176.870 0.187 0.000 1.088 549 L CA 0.554 55.492 54.840 0.163 0.000 0.849 549 L CB -0.510 41.654 42.059 0.175 0.000 1.012 549 L HN 0.266 nan 8.230 nan 0.000 0.468 550 L N 0.590 121.906 121.223 0.155 0.000 1.970 550 L HA -0.092 4.248 4.340 0.000 0.000 0.212 550 L C 2.487 179.430 176.870 0.122 0.000 1.071 550 L CA 2.393 57.312 54.840 0.132 0.000 0.751 550 L CB -1.211 40.915 42.059 0.113 0.000 0.889 550 L HN 0.239 nan 8.230 nan 0.000 0.432 551 A N -1.734 121.164 122.820 0.130 0.000 1.902 551 A HA -0.268 4.053 4.320 0.000 0.000 0.217 551 A C 2.320 179.958 177.584 0.090 0.000 1.181 551 A CA 1.741 53.843 52.037 0.109 0.000 0.623 551 A CB -1.222 17.857 19.000 0.131 0.000 0.818 551 A HN 0.659 nan 8.150 nan 0.000 0.443 552 Y N 0.151 120.463 120.300 0.020 0.000 2.145 552 Y HA -0.186 4.365 4.550 0.000 0.000 0.286 552 Y C 2.138 177.994 175.900 -0.074 0.000 1.145 552 Y CA 1.804 59.895 58.100 -0.015 0.000 1.148 552 Y CB -0.158 38.329 38.460 0.045 0.000 0.981 552 Y HN 0.247 nan 8.280 nan 0.000 0.507 553 L N -0.375 120.903 121.223 0.092 0.000 2.042 553 L HA -0.197 4.143 4.340 0.000 0.000 0.210 553 L C 2.194 178.996 176.870 -0.113 0.000 1.076 553 L CA 1.928 56.761 54.840 -0.012 0.000 0.749 553 L CB -1.046 41.097 42.059 0.141 0.000 0.893 553 L HN 0.278 nan 8.230 nan 0.000 0.432 554 V N 0.524 120.404 119.914 -0.057 0.000 2.343 554 V HA -0.274 3.846 4.120 0.000 0.000 0.247 554 V C 2.783 178.796 176.094 -0.135 0.000 1.051 554 V CA 1.826 64.091 62.300 -0.059 0.000 1.036 554 V CB -0.613 31.203 31.823 -0.012 0.000 0.654 554 V HN 0.481 nan 8.190 nan 0.000 0.451 555 R N -0.324 120.046 120.500 -0.217 0.000 2.105 555 R HA -0.122 4.218 4.340 0.000 0.000 0.239 555 R C 2.499 178.588 176.300 -0.352 0.000 1.135 555 R CA 1.126 57.046 56.100 -0.299 0.000 0.967 555 R CB -0.332 29.711 30.300 -0.428 0.000 0.861 555 R HN 0.420 nan 8.270 nan 0.000 0.442 556 R N 0.735 120.933 120.500 -0.505 0.000 2.115 556 R HA -0.046 4.294 4.340 0.000 0.000 0.230 556 R C 2.304 178.423 176.300 -0.302 0.000 1.111 556 R CA 0.950 56.697 56.100 -0.588 0.000 0.976 556 R CB -0.564 28.996 30.300 -1.233 0.000 0.870 556 R HN 0.302 nan 8.270 nan 0.000 0.445 557 L N 0.476 121.589 121.223 -0.183 0.000 2.056 557 L HA -0.115 4.225 4.340 0.000 0.000 0.207 557 L C 2.459 179.303 176.870 -0.044 0.000 1.078 557 L CA 1.006 55.813 54.840 -0.055 0.000 0.749 557 L CB -0.488 41.563 42.059 -0.013 0.000 0.901 557 L HN 0.094 nan 8.230 nan 0.000 0.433 558 L N -0.350 120.838 121.223 -0.058 0.000 2.083 558 L HA -0.225 4.115 4.340 0.000 0.000 0.209 558 L C 2.614 179.467 176.870 -0.028 0.000 1.083 558 L CA 1.300 56.127 54.840 -0.021 0.000 0.752 558 L CB -0.452 41.606 42.059 -0.002 0.000 0.899 558 L HN 0.345 nan 8.230 nan 0.000 0.433 559 E N 0.361 120.518 120.200 -0.071 0.000 2.028 559 E HA -0.207 4.143 4.350 0.000 0.000 0.191 559 E C 1.905 178.490 176.600 -0.026 0.000 0.988 559 E CA 1.118 57.484 56.400 -0.057 0.000 0.799 559 E CB 0.093 29.735 29.700 -0.096 0.000 0.755 559 E HN 0.457 nan 8.360 nan 0.000 0.447 560 N N -0.345 118.341 118.700 -0.023 0.000 2.309 560 N HA -0.079 4.661 4.740 0.000 0.000 0.182 560 N C 1.582 177.095 175.510 0.004 0.000 1.018 560 N CA 1.120 54.178 53.050 0.013 0.000 0.876 560 N CB 0.110 38.633 38.487 0.061 0.000 0.972 560 N HN 0.227 nan 8.380 nan 0.000 0.434 561 G N -0.293 108.506 108.800 -0.002 0.000 2.986 561 G HA2 0.298 4.258 3.960 0.000 0.000 0.213 561 G HA3 0.298 4.258 3.960 0.000 0.000 0.213 561 G C 0.352 175.247 174.900 -0.008 0.000 1.156 561 G CA 0.029 45.129 45.100 -0.001 0.000 0.763 561 G HN 0.291 nan 8.290 nan 0.000 0.547 562 A N 1.346 124.157 122.820 -0.015 0.000 2.363 562 A HA 0.346 4.666 4.320 0.000 0.000 0.270 562 A C 1.480 179.040 177.584 -0.041 0.000 1.121 562 A CA -0.119 51.902 52.037 -0.026 0.000 0.800 562 A CB 0.327 19.301 19.000 -0.043 0.000 1.052 562 A HN 0.369 nan 8.150 nan 0.000 0.493 563 N N 1.658 120.334 118.700 -0.041 0.000 2.453 563 N HA -0.163 4.577 4.740 0.000 0.000 0.183 563 N C 0.913 176.385 175.510 -0.064 0.000 1.041 563 N CA 1.796 54.818 53.050 -0.048 0.000 0.900 563 N CB -0.276 38.190 38.487 -0.035 0.000 0.961 563 N HN 0.634 nan 8.380 nan 0.000 0.443 564 T N -3.084 111.423 114.554 -0.078 0.000 3.081 564 T HA 0.138 4.489 4.350 0.000 0.000 0.255 564 T C 0.829 175.484 174.700 -0.076 0.000 1.113 564 T CA -0.325 61.718 62.100 -0.095 0.000 1.082 564 T CB -0.109 68.671 68.868 -0.146 0.000 0.939 564 T HN -0.013 nan 8.240 nan 0.000 0.506 565 S N 1.522 117.186 115.700 -0.059 0.000 2.548 565 S HA 0.365 4.835 4.470 0.000 0.000 0.277 565 S C 0.423 175.033 174.600 0.017 0.000 1.315 565 S CA -0.793 57.399 58.200 -0.013 0.000 1.050 565 S CB 0.472 63.668 63.200 -0.007 0.000 0.918 565 S HN 0.384 nan 8.310 nan 0.000 0.497 566 F N 4.322 124.232 119.950 -0.065 0.000 2.126 566 F HA -0.191 4.336 4.527 0.000 0.000 0.299 566 F C 2.106 177.876 175.800 -0.049 0.000 1.096 566 F CA 2.003 59.967 58.000 -0.060 0.000 1.255 566 F CB -0.336 38.629 39.000 -0.058 0.000 0.997 566 F HN 0.491 nan 8.300 nan 0.000 0.479 567 V N -1.302 118.701 119.914 0.147 0.000 2.759 567 V HA -0.214 3.906 4.120 0.000 0.000 0.256 567 V C 2.109 178.156 176.094 -0.079 0.000 1.080 567 V CA 2.142 64.469 62.300 0.046 0.000 1.101 567 V CB -1.101 30.781 31.823 0.098 0.000 0.698 567 V HN 0.561 nan 8.190 nan 0.000 0.477 568 N N 1.236 119.888 118.700 -0.081 0.000 2.220 568 N HA -0.091 4.649 4.740 0.000 0.000 0.182 568 N C 2.106 177.525 175.510 -0.152 0.000 1.023 568 N CA 1.435 54.429 53.050 -0.094 0.000 0.856 568 N CB -0.001 38.448 38.487 -0.062 0.000 0.997 568 N HN 0.475 nan 8.380 nan 0.000 0.429 569 R N 0.415 120.793 120.500 -0.202 0.000 2.148 569 R HA -0.044 4.297 4.340 0.000 0.000 0.227 569 R C 2.150 178.253 176.300 -0.328 0.000 1.103 569 R CA 0.658 56.615 56.100 -0.238 0.000 0.983 569 R CB -0.217 29.945 30.300 -0.229 0.000 0.874 569 R HN 0.251 nan 8.270 nan 0.000 0.451 570 I N 0.512 120.792 120.570 -0.484 0.000 2.394 570 I HA -0.161 4.009 4.170 0.000 0.000 0.251 570 I C 1.976 177.934 176.117 -0.265 0.000 1.136 570 I CA 1.147 62.157 61.300 -0.483 0.000 1.425 570 I CB -0.038 37.580 38.000 -0.637 0.000 1.079 570 I HN 0.106 nan 8.210 nan 0.000 0.425 571 A N -0.956 121.743 122.820 -0.203 0.000 2.066 571 A HA -0.116 4.204 4.320 0.000 0.000 0.218 571 A C 1.292 178.806 177.584 -0.116 0.000 1.157 571 A CA 0.675 52.632 52.037 -0.134 0.000 0.670 571 A CB -0.577 18.362 19.000 -0.102 0.000 0.804 571 A HN 0.423 nan 8.150 nan 0.000 0.453 572 D N 0.464 120.787 120.400 -0.128 0.000 2.398 572 D HA 0.097 4.737 4.640 0.000 0.000 0.250 572 D C 0.856 177.096 176.300 -0.101 0.000 1.287 572 D CA 0.327 54.265 54.000 -0.103 0.000 0.992 572 D CB 0.440 41.177 40.800 -0.105 0.000 1.071 572 D HN 0.145 nan 8.370 nan 0.000 0.514 573 T N 1.873 116.377 114.554 -0.083 0.000 2.897 573 T HA -0.162 4.188 4.350 0.000 0.000 0.271 573 T C 1.960 176.622 174.700 -0.063 0.000 1.084 573 T CA 1.836 63.892 62.100 -0.074 0.000 1.123 573 T CB 0.119 68.951 68.868 -0.059 0.000 0.865 573 T HN 0.555 nan 8.240 nan 0.000 0.496 574 S N 0.246 115.911 115.700 -0.058 0.000 2.414 574 S HA 0.224 4.694 4.470 0.000 0.000 0.227 574 S C 0.890 175.461 174.600 -0.049 0.000 1.022 574 S CA 0.312 58.484 58.200 -0.047 0.000 0.958 574 S CB -0.233 62.943 63.200 -0.041 0.000 0.797 574 S HN 0.368 nan 8.310 nan 0.000 0.493 575 L N 3.735 124.919 121.223 -0.064 0.000 2.418 575 L HA 0.360 4.701 4.340 0.000 0.000 0.274 575 L C -2.537 174.294 176.870 -0.066 0.000 1.135 575 L CA -1.867 52.934 54.840 -0.066 0.000 0.870 575 L CB 0.708 42.715 42.059 -0.086 0.000 1.154 575 L HN -0.005 nan 8.230 nan 0.000 0.462 576 P HA 0.097 nan 4.420 nan 0.000 0.274 576 P C 0.953 178.234 177.300 -0.032 0.000 1.231 576 P CA -0.339 62.747 63.100 -0.023 0.000 0.790 576 P CB 0.880 32.588 31.700 0.013 0.000 0.951 577 L N 0.626 121.823 121.223 -0.043 0.000 2.043 577 L HA -0.229 4.112 4.340 0.000 0.000 0.212 577 L C 1.831 178.712 176.870 0.018 0.000 1.075 577 L CA 1.803 56.577 54.840 -0.111 0.000 0.752 577 L CB -0.729 41.113 42.059 -0.362 0.000 0.891 577 L HN 0.343 nan 8.230 nan 0.000 0.432 578 D N -0.240 120.255 120.400 0.159 0.000 2.149 578 D HA -0.186 4.454 4.640 0.000 0.000 0.198 578 D C 2.155 178.533 176.300 0.130 0.000 0.990 578 D CA 1.144 55.273 54.000 0.216 0.000 0.839 578 D CB -0.032 40.908 40.800 0.233 0.000 0.948 578 D HN 0.427 nan 8.370 nan 0.000 0.460 579 E N -0.211 120.024 120.200 0.059 0.000 2.107 579 E HA -0.104 4.247 4.350 0.000 0.000 0.191 579 E C 2.097 178.695 176.600 -0.003 0.000 0.982 579 E CA 0.106 56.517 56.400 0.019 0.000 0.809 579 E CB -0.015 29.681 29.700 -0.007 0.000 0.756 579 E HN 0.139 nan 8.360 nan 0.000 0.459 580 L N 1.053 122.264 121.223 -0.019 0.000 2.017 580 L HA -0.120 4.220 4.340 0.000 0.000 0.208 580 L C 1.982 178.889 176.870 0.063 0.000 1.073 580 L CA 1.420 56.242 54.840 -0.031 0.000 0.745 580 L CB -0.087 41.903 42.059 -0.115 0.000 0.894 580 L HN 0.086 nan 8.230 nan 0.000 0.432 581 V N -2.110 117.841 119.914 0.063 0.000 3.170 581 V HA 0.562 4.682 4.120 0.000 0.000 0.354 581 V C 0.890 176.980 176.094 -0.007 0.000 1.350 581 V CA -0.302 62.045 62.300 0.079 0.000 1.244 581 V CB -1.455 30.412 31.823 0.072 0.000 1.222 581 V HN 0.355 nan 8.190 nan 0.000 0.478 582 A N 1.051 123.852 122.820 -0.032 0.000 2.445 582 A HA 0.350 4.670 4.320 0.000 0.000 0.242 582 A C 0.244 177.666 177.584 -0.269 0.000 1.075 582 A CA 0.207 52.215 52.037 -0.047 0.000 0.777 582 A CB 0.104 19.088 19.000 -0.026 0.000 1.013 582 A HN 0.691 nan 8.150 nan 0.000 0.493 583 D N 2.115 122.401 120.400 -0.190 0.000 2.417 583 D HA 0.238 4.878 4.640 0.000 0.000 0.250 583 D C -1.554 174.645 176.300 -0.168 0.000 1.166 583 D CA -1.300 52.554 54.000 -0.244 0.000 0.881 583 D CB 0.869 41.660 40.800 -0.015 0.000 1.164 583 D HN 0.134 nan 8.370 nan 0.000 0.467 584 P HA -0.143 nan 4.420 nan 0.000 0.217 584 P C 1.514 178.809 177.300 -0.008 0.000 1.150 584 P CA 0.430 63.490 63.100 -0.066 0.000 0.832 584 P CB 0.189 31.874 31.700 -0.025 0.000 0.787 585 V N -0.101 119.818 119.914 0.009 0.000 2.255 585 V HA -0.257 3.863 4.120 0.000 0.000 0.247 585 V C 2.385 178.485 176.094 0.010 0.000 1.051 585 V CA 2.684 64.995 62.300 0.018 0.000 1.018 585 V CB -1.930 29.908 31.823 0.025 0.000 0.641 585 V HN 0.176 nan 8.190 nan 0.000 0.445 586 T N 0.407 114.961 114.554 -0.000 0.000 2.720 586 T HA -0.192 4.158 4.350 0.000 0.000 0.268 586 T C 2.054 176.750 174.700 -0.007 0.000 1.037 586 T CA 1.633 63.730 62.100 -0.006 0.000 1.144 586 T CB -0.490 68.369 68.868 -0.014 0.000 0.864 586 T HN 0.581 nan 8.240 nan 0.000 0.444 587 A N 0.883 123.693 122.820 -0.015 0.000 1.908 587 A HA -0.077 4.244 4.320 0.000 0.000 0.218 587 A C 2.592 180.184 177.584 0.014 0.000 1.181 587 A CA 1.477 53.505 52.037 -0.014 0.000 0.627 587 A CB -1.026 17.952 19.000 -0.036 0.000 0.818 587 A HN 0.369 nan 8.150 nan 0.000 0.445 588 V N 0.102 120.042 119.914 0.043 0.000 2.427 588 V HA -0.231 3.890 4.120 0.000 0.000 0.248 588 V C 2.344 178.474 176.094 0.061 0.000 1.051 588 V CA 2.172 64.530 62.300 0.098 0.000 1.048 588 V CB -0.758 31.137 31.823 0.121 0.000 0.666 588 V HN 0.649 nan 8.190 nan 0.000 0.456 589 E N 0.016 120.234 120.200 0.030 0.000 2.204 589 E HA -0.247 4.103 4.350 0.000 0.000 0.194 589 E C 2.189 178.798 176.600 0.014 0.000 0.989 589 E CA 1.126 57.536 56.400 0.017 0.000 0.824 589 E CB -0.086 29.619 29.700 0.008 0.000 0.756 589 E HN 0.595 nan 8.360 nan 0.000 0.477 590 K N 1.400 121.807 120.400 0.011 0.000 2.062 590 K HA -0.103 4.217 4.320 0.000 0.000 0.205 590 K C 2.107 178.712 176.600 0.008 0.000 1.051 590 K CA 0.711 57.001 56.287 0.004 0.000 0.941 590 K CB -0.028 32.469 32.500 -0.005 0.000 0.719 590 K HN 0.057 nan 8.250 nan 0.000 0.440 591 L N 0.871 122.105 121.223 0.018 0.000 2.042 591 L HA -0.168 4.172 4.340 0.000 0.000 0.210 591 L C 2.718 179.609 176.870 0.034 0.000 1.076 591 L CA 1.323 56.178 54.840 0.025 0.000 0.749 591 L CB -0.617 41.472 42.059 0.051 0.000 0.893 591 L HN 0.374 nan 8.230 nan 0.000 0.432 592 A N -1.002 121.842 122.820 0.039 0.000 1.933 592 A HA -0.245 4.075 4.320 0.000 0.000 0.218 592 A C 2.276 179.871 177.584 0.019 0.000 1.175 592 A CA 1.506 53.562 52.037 0.031 0.000 0.628 592 A CB -0.461 18.553 19.000 0.023 0.000 0.814 592 A HN 0.412 nan 8.150 nan 0.000 0.444 593 Q N -0.555 119.253 119.800 0.013 0.000 2.172 593 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 593 Q C 2.160 178.164 176.000 0.007 0.000 0.964 593 Q CA 1.775 57.583 55.803 0.008 0.000 0.855 593 Q CB -0.148 28.592 28.738 0.004 0.000 0.918 593 Q HN 0.865 nan 8.270 nan 0.000 0.444 594 Q N -0.097 119.707 119.800 0.007 0.000 2.123 594 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 594 Q C 1.121 177.126 176.000 0.007 0.000 0.966 594 Q CA 1.232 57.037 55.803 0.004 0.000 0.845 594 Q CB 0.255 28.993 28.738 -0.001 0.000 0.907 594 Q HN 0.386 nan 8.270 nan 0.000 0.439 595 E N -1.882 118.326 120.200 0.013 0.000 2.431 595 E HA 0.126 4.476 4.350 0.000 0.000 0.200 595 E C 0.753 177.365 176.600 0.020 0.000 0.995 595 E CA 0.423 56.834 56.400 0.018 0.000 0.915 595 E CB 0.975 30.691 29.700 0.026 0.000 0.930 595 E HN 0.561 nan 8.360 nan 0.000 0.496 596 G N 1.409 110.220 108.800 0.018 0.000 2.201 596 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 596 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 596 G C 0.192 175.103 174.900 0.018 0.000 0.994 596 G CA 0.106 45.216 45.100 0.017 0.000 0.644 596 G HN 0.224 nan 8.290 nan 0.000 0.508 597 Q N -0.061 119.753 119.800 0.023 0.000 2.426 597 Q HA 0.520 4.860 4.340 0.000 0.000 0.278 597 Q C -0.998 175.016 176.000 0.023 0.000 1.007 597 Q CA -0.428 55.387 55.803 0.021 0.000 0.850 597 Q CB 1.482 30.236 28.738 0.026 0.000 1.427 597 Q HN 0.160 nan 8.270 nan 0.000 0.391 598 T N 0.899 115.457 114.554 0.007 0.000 2.851 598 T HA 0.439 4.790 4.350 0.000 0.000 0.298 598 T C 0.730 175.400 174.700 -0.049 0.000 0.977 598 T CA 0.950 63.043 62.100 -0.013 0.000 1.126 598 T CB 0.773 69.623 68.868 -0.030 0.000 0.916 598 T HN 0.923 nan 8.240 nan 0.000 0.529 599 G N 2.791 111.534 108.800 -0.096 0.000 2.160 599 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 599 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 599 G C 0.085 174.976 174.900 -0.016 0.000 1.022 599 G CA -0.483 44.429 45.100 -0.314 0.000 0.741 599 G HN 0.685 nan 8.290 nan 0.000 0.508 600 L N 0.750 122.060 121.223 0.145 0.000 2.456 600 L HA 0.270 4.611 4.340 0.000 0.000 0.272 600 L C -1.174 175.877 176.870 0.301 0.000 1.189 600 L CA -1.667 53.279 54.840 0.177 0.000 0.846 600 L CB 0.462 42.598 42.059 0.128 0.000 1.111 600 L HN -0.003 nan 8.230 nan 0.000 0.475 601 P HA -0.050 nan 4.420 nan 0.000 0.271 601 P C -0.411 177.024 177.300 0.224 0.000 1.233 601 P CA -0.237 63.038 63.100 0.292 0.000 0.789 601 P CB 0.247 32.091 31.700 0.240 0.000 0.951 602 H N 3.338 122.472 119.070 0.107 0.000 3.094 602 H HA -0.041 4.516 4.556 0.000 0.000 0.320 602 H C -1.165 174.198 175.328 0.058 0.000 1.000 602 H CA -0.689 55.387 56.048 0.048 0.000 1.413 602 H CB 0.289 30.076 29.762 0.042 0.000 1.405 602 H HN 0.251 nan 8.280 nan 0.000 0.586 603 P HA -0.123 nan 4.420 nan 0.000 0.219 603 P C 0.535 177.963 177.300 0.213 0.000 1.146 603 P CA 1.482 64.656 63.100 0.123 0.000 0.808 603 P CB 0.287 32.003 31.700 0.026 0.000 0.779 604 K N -0.696 119.956 120.400 0.419 0.000 2.404 604 K HA 0.215 4.535 4.320 0.000 0.000 0.194 604 K C 0.671 177.332 176.600 0.101 0.000 1.023 604 K CA 0.188 56.607 56.287 0.220 0.000 1.094 604 K CB 0.319 32.931 32.500 0.187 0.000 0.841 604 K HN 0.252 nan 8.250 nan 0.000 0.523 605 I N 3.560 124.207 120.570 0.128 0.000 2.621 605 I HA 0.188 4.359 4.170 0.000 0.000 0.276 605 I C -2.374 173.829 176.117 0.143 0.000 1.118 605 I CA -2.064 59.266 61.300 0.050 0.000 1.159 605 I CB 0.928 38.867 38.000 -0.101 0.000 1.357 605 I HN -0.148 nan 8.210 nan 0.000 0.513 606 P HA 0.227 nan 4.420 nan 0.000 0.276 606 P C -0.058 177.384 177.300 0.237 0.000 1.261 606 P CA -0.411 62.788 63.100 0.165 0.000 0.800 606 P CB 1.170 32.933 31.700 0.104 0.000 1.066 607 L N 1.693 123.018 121.223 0.170 0.000 2.499 607 L HA -0.013 4.327 4.340 0.000 0.000 0.281 607 L C -0.984 175.863 176.870 -0.038 0.000 1.234 607 L CA -1.109 53.772 54.840 0.068 0.000 0.839 607 L CB -0.521 41.544 42.059 0.009 0.000 1.104 607 L HN 0.317 nan 8.230 nan 0.000 0.500 608 P HA -0.152 nan 4.420 nan 0.000 0.216 608 P C 1.213 178.450 177.300 -0.105 0.000 1.150 608 P CA 1.429 64.414 63.100 -0.191 0.000 0.843 608 P CB 0.119 31.625 31.700 -0.323 0.000 0.787 609 R N -1.145 119.296 120.500 -0.098 0.000 2.235 609 R HA 0.005 4.345 4.340 0.000 0.000 0.213 609 R C 0.379 176.660 176.300 -0.032 0.000 1.059 609 R CA 0.615 56.678 56.100 -0.062 0.000 0.997 609 R CB -0.289 29.974 30.300 -0.062 0.000 0.884 609 R HN 0.330 nan 8.270 nan 0.000 0.462 610 D N 0.000 120.390 120.400 -0.017 0.000 6.856 610 D HA 0.000 4.640 4.640 0.000 0.000 0.175 610 D CA 0.000 54.002 54.000 0.003 0.000 0.868 610 D CB 0.000 40.813 40.800 0.021 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683