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 1tj2_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 55.785 55.803 -0.030 0.000 1.022 88 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 89 S N -0.804 114.900 115.700 0.007 0.000 2.587 89 S HA 0.272 4.742 4.470 0.000 0.000 0.260 89 S C 1.185 175.804 174.600 0.030 0.000 1.353 89 S CA -0.005 58.212 58.200 0.029 0.000 0.995 89 S CB 0.671 63.912 63.200 0.069 0.000 0.912 89 S HN 0.712 nan 8.310 nan 0.000 0.568 90 V N 1.832 121.767 119.914 0.036 0.000 2.282 90 V HA -0.217 3.904 4.120 0.000 0.000 0.249 90 V C 3.019 179.142 176.094 0.049 0.000 1.057 90 V CA 2.540 64.861 62.300 0.035 0.000 1.032 90 V CB -1.644 30.198 31.823 0.032 0.000 0.645 90 V HN 1.084 nan 8.190 nan 0.000 0.447 91 S N -0.172 115.576 115.700 0.081 0.000 2.371 91 S HA -0.161 4.309 4.470 0.000 0.000 0.224 91 S C 2.092 176.743 174.600 0.086 0.000 1.029 91 S CA 0.690 58.958 58.200 0.114 0.000 0.978 91 S CB -0.420 62.891 63.200 0.185 0.000 0.833 91 S HN 0.416 nan 8.310 nan 0.000 0.466 92 R N 1.987 122.521 120.500 0.056 0.000 2.091 92 R HA 0.083 4.424 4.340 0.000 0.000 0.238 92 R C 2.710 178.983 176.300 -0.045 0.000 1.136 92 R CA 1.541 57.605 56.100 -0.062 0.000 0.959 92 R CB -1.564 28.683 30.300 -0.089 0.000 0.856 92 R HN 0.611 nan 8.270 nan 0.000 0.437 93 A N 0.933 123.744 122.820 -0.014 0.000 1.933 93 A HA -0.067 4.253 4.320 0.000 0.000 0.218 93 A C 2.344 179.929 177.584 0.002 0.000 1.175 93 A CA 1.816 53.848 52.037 -0.008 0.000 0.628 93 A CB -0.498 18.503 19.000 0.001 0.000 0.814 93 A HN 0.362 nan 8.150 nan 0.000 0.444 94 A N -0.379 122.449 122.820 0.014 0.000 2.015 94 A HA 0.027 4.347 4.320 0.000 0.000 0.219 94 A C 2.064 179.659 177.584 0.019 0.000 1.163 94 A CA 1.242 53.293 52.037 0.023 0.000 0.646 94 A CB -0.517 18.504 19.000 0.035 0.000 0.806 94 A HN 0.495 nan 8.150 nan 0.000 0.448 95 I N -0.652 119.917 120.570 -0.001 0.000 2.142 95 I HA -0.231 3.939 4.170 0.000 0.000 0.240 95 I C 2.638 178.733 176.117 -0.037 0.000 1.078 95 I CA 1.803 63.087 61.300 -0.027 0.000 1.343 95 I CB -0.643 37.310 38.000 -0.079 0.000 1.046 95 I HN 0.229 nan 8.210 nan 0.000 0.405 96 T N 0.736 115.268 114.554 -0.038 0.000 2.699 96 T HA -0.230 4.120 4.350 0.000 0.000 0.268 96 T C 1.886 176.625 174.700 0.065 0.000 1.036 96 T CA 1.679 63.779 62.100 -0.001 0.000 1.147 96 T CB -0.338 68.530 68.868 -0.000 0.000 0.862 96 T HN 0.503 nan 8.240 nan 0.000 0.446 97 A N 0.675 123.522 122.820 0.045 0.000 2.119 97 A HA 0.395 4.715 4.320 0.000 0.000 0.217 97 A C 2.334 179.960 177.584 0.069 0.000 1.153 97 A CA 1.318 53.387 52.037 0.054 0.000 0.692 97 A CB -0.516 18.505 19.000 0.035 0.000 0.799 97 A HN 0.494 nan 8.150 nan 0.000 0.458 98 A N -2.216 120.646 122.820 0.071 0.000 2.218 98 A HA 0.181 4.501 4.320 0.000 0.000 0.209 98 A C 1.587 179.247 177.584 0.126 0.000 1.168 98 A CA 0.355 52.440 52.037 0.080 0.000 0.804 98 A CB -0.711 18.327 19.000 0.064 0.000 0.834 98 A HN 0.625 nan 8.150 nan 0.000 0.482 99 Y N 0.631 120.926 120.300 -0.008 0.000 2.038 99 Y HA -0.341 4.210 4.550 0.001 0.000 0.266 99 Y C 1.475 177.356 175.900 -0.032 0.000 1.220 99 Y CA 1.882 59.971 58.100 -0.020 0.000 1.107 99 Y CB 0.085 38.529 38.460 -0.026 0.000 0.932 99 Y HN 0.283 nan 8.280 nan 0.000 0.500 100 R N 0.258 120.850 120.500 0.152 0.000 2.698 100 R HA 0.166 4.506 4.340 0.000 0.000 0.422 100 R C -0.685 175.630 176.300 0.025 0.000 1.073 100 R CA -0.372 55.745 56.100 0.028 0.000 1.054 100 R CB 0.473 30.708 30.300 -0.108 0.000 1.373 100 R HN 0.270 nan 8.270 nan 0.000 0.593 101 R N 0.432 120.961 120.500 0.049 0.000 2.643 101 R HA 0.227 4.567 4.340 0.000 0.000 0.270 101 R C -2.381 173.951 176.300 0.054 0.000 1.061 101 R CA -1.475 54.653 56.100 0.047 0.000 1.107 101 R CB -0.305 30.028 30.300 0.056 0.000 0.999 101 R HN -0.222 nan 8.270 nan 0.000 0.460 102 P HA -0.099 nan 4.420 nan 0.000 0.265 102 P C -0.148 177.205 177.300 0.087 0.000 1.187 102 P CA 0.200 63.341 63.100 0.067 0.000 0.766 102 P CB 0.621 32.352 31.700 0.050 0.000 0.820 103 E N 1.076 121.346 120.200 0.117 0.000 2.106 103 E HA -0.161 4.189 4.350 0.000 0.000 0.192 103 E C 1.541 178.162 176.600 0.035 0.000 0.984 103 E CA 1.687 58.173 56.400 0.145 0.000 0.806 103 E CB -0.167 29.668 29.700 0.224 0.000 0.750 103 E HN 0.602 nan 8.360 nan 0.000 0.458 104 T N -1.043 113.525 114.554 0.025 0.000 2.759 104 T HA -0.222 4.128 4.350 0.000 0.000 0.269 104 T C 1.803 176.493 174.700 -0.017 0.000 1.042 104 T CA 1.502 63.591 62.100 -0.019 0.000 1.140 104 T CB -0.263 68.611 68.868 0.010 0.000 0.864 104 T HN 0.186 nan 8.240 nan 0.000 0.455 105 E N 1.366 121.577 120.200 0.018 0.000 2.047 105 E HA -0.019 4.331 4.350 0.000 0.000 0.191 105 E C 2.529 179.151 176.600 0.037 0.000 0.987 105 E CA 0.905 57.320 56.400 0.025 0.000 0.799 105 E CB -0.386 29.336 29.700 0.037 0.000 0.752 105 E HN 0.614 nan 8.360 nan 0.000 0.449 106 A N 0.443 123.308 122.820 0.075 0.000 1.873 106 A HA -0.122 4.198 4.320 0.000 0.000 0.215 106 A C 2.393 180.027 177.584 0.083 0.000 1.186 106 A CA 1.397 53.514 52.037 0.134 0.000 0.616 106 A CB -0.666 18.488 19.000 0.258 0.000 0.823 106 A HN 0.217 nan 8.150 nan 0.000 0.442 107 V N 0.005 119.910 119.914 -0.015 0.000 2.343 107 V HA -0.220 3.900 4.120 0.000 0.000 0.247 107 V C 2.773 178.796 176.094 -0.118 0.000 1.051 107 V CA 2.278 64.463 62.300 -0.192 0.000 1.036 107 V CB -0.908 30.597 31.823 -0.529 0.000 0.654 107 V HN 0.548 nan 8.190 nan 0.000 0.451 108 S N -0.193 115.461 115.700 -0.077 0.000 2.370 108 S HA -0.227 4.243 4.470 0.000 0.000 0.226 108 S C 1.938 176.528 174.600 -0.016 0.000 1.033 108 S CA 1.970 60.145 58.200 -0.041 0.000 1.011 108 S CB -0.381 62.806 63.200 -0.023 0.000 0.852 108 S HN 0.505 nan 8.310 nan 0.000 0.457 109 M N 0.583 120.184 119.600 0.002 0.000 2.229 109 M HA -0.009 4.471 4.480 0.000 0.000 0.264 109 M C 1.733 178.043 176.300 0.017 0.000 1.063 109 M CA 1.149 56.460 55.300 0.017 0.000 1.114 109 M CB -0.486 32.135 32.600 0.035 0.000 1.387 109 M HN 0.253 nan 8.290 nan 0.000 0.420 110 L N -0.455 120.774 121.223 0.010 0.000 2.313 110 L HA -0.108 4.232 4.340 0.000 0.000 0.214 110 L C 2.307 179.178 176.870 0.003 0.000 1.119 110 L CA 0.351 55.198 54.840 0.012 0.000 0.809 110 L CB -0.435 41.621 42.059 -0.005 0.000 0.933 110 L HN 0.343 nan 8.230 nan 0.000 0.449 111 L N -0.148 121.069 121.223 -0.010 0.000 1.989 111 L HA -0.218 4.122 4.340 0.000 0.000 0.211 111 L C 2.720 179.594 176.870 0.005 0.000 1.071 111 L CA 1.473 56.309 54.840 -0.007 0.000 0.749 111 L CB -0.313 41.739 42.059 -0.013 0.000 0.890 111 L HN 0.322 nan 8.230 nan 0.000 0.431 112 E N -0.215 119.988 120.200 0.006 0.000 2.152 112 E HA -0.194 4.156 4.350 0.000 0.000 0.192 112 E C 2.089 178.697 176.600 0.012 0.000 0.983 112 E CA 0.839 57.244 56.400 0.009 0.000 0.818 112 E CB -0.185 29.520 29.700 0.008 0.000 0.758 112 E HN 0.604 nan 8.360 nan 0.000 0.467 113 Q N 0.126 119.935 119.800 0.014 0.000 2.170 113 Q HA -0.031 4.310 4.340 0.000 0.000 0.203 113 Q C 1.920 177.931 176.000 0.018 0.000 0.976 113 Q CA 1.455 57.268 55.803 0.017 0.000 0.858 113 Q CB -0.083 28.668 28.738 0.022 0.000 0.907 113 Q HN 0.196 nan 8.270 nan 0.000 0.433 114 A N 1.010 123.843 122.820 0.021 0.000 2.132 114 A HA -0.003 4.318 4.320 0.000 0.000 0.213 114 A C 1.076 178.679 177.584 0.032 0.000 1.154 114 A CA -0.269 51.786 52.037 0.030 0.000 0.753 114 A CB -0.070 18.953 19.000 0.037 0.000 0.826 114 A HN 0.118 nan 8.150 nan 0.000 0.469 115 R N 0.565 121.080 120.500 0.024 0.000 2.421 115 R HA 0.234 4.574 4.340 0.000 0.000 0.305 115 R C -1.173 175.142 176.300 0.025 0.000 1.039 115 R CA -0.316 55.800 56.100 0.026 0.000 1.003 115 R CB -0.010 30.300 30.300 0.018 0.000 0.959 115 R HN 0.180 nan 8.270 nan 0.000 0.427 116 L N 8.145 129.389 121.223 0.035 0.000 2.360 116 L HA 0.247 4.587 4.340 0.000 0.000 0.276 116 L C -1.832 175.051 176.870 0.022 0.000 1.121 116 L CA -1.522 53.335 54.840 0.029 0.000 0.845 116 L CB 0.791 42.877 42.059 0.046 0.000 1.143 116 L HN 0.626 nan 8.230 nan 0.000 0.452 117 P HA 0.042 nan 4.420 nan 0.000 0.264 117 P C 0.745 178.053 177.300 0.013 0.000 1.183 117 P CA 0.455 63.561 63.100 0.011 0.000 0.763 117 P CB 0.436 32.139 31.700 0.006 0.000 0.807 118 Q N 5.992 125.798 119.800 0.010 0.000 2.094 118 Q HA -0.256 4.085 4.340 0.000 0.000 0.217 118 Q C -0.524 175.482 176.000 0.011 0.000 1.046 118 Q CA 3.140 58.947 55.803 0.008 0.000 0.911 118 Q CB -3.420 nan 28.738 nan 0.000 1.038 118 Q HN 0.575 nan 8.270 nan 0.000 0.422 119 P HA -0.024 nan 4.420 nan 0.000 0.218 119 P C 1.559 178.873 177.300 0.024 0.000 1.152 119 P CA 1.392 64.501 63.100 0.015 0.000 0.826 119 P CB -0.265 31.443 31.700 0.012 0.000 0.790 120 V N 1.210 121.137 119.914 0.022 0.000 2.332 120 V HA -0.246 3.874 4.120 0.000 0.000 0.248 120 V C 2.860 178.978 176.094 0.041 0.000 1.055 120 V CA 2.262 64.577 62.300 0.025 0.000 1.038 120 V CB -1.763 30.067 31.823 0.010 0.000 0.651 120 V HN 0.110 nan 8.190 nan 0.000 0.450 121 A N 0.773 123.621 122.820 0.045 0.000 1.933 121 A HA -0.221 4.100 4.320 0.000 0.000 0.218 121 A C 2.431 180.073 177.584 0.096 0.000 1.175 121 A CA 2.177 54.258 52.037 0.074 0.000 0.628 121 A CB -0.491 18.545 19.000 0.059 0.000 0.814 121 A HN 0.737 nan 8.150 nan 0.000 0.444 122 E N -1.077 119.162 120.200 0.065 0.000 2.112 122 E HA -0.151 4.199 4.350 0.000 0.000 0.190 122 E C 1.861 178.524 176.600 0.106 0.000 0.979 122 E CA 1.044 57.486 56.400 0.070 0.000 0.814 122 E CB -0.848 28.864 29.700 0.021 0.000 0.762 122 E HN 0.711 nan 8.360 nan 0.000 0.460 123 Q N 0.334 120.182 119.800 0.081 0.000 2.170 123 Q HA 0.104 4.444 4.340 0.000 0.000 0.203 123 Q C 2.476 178.530 176.000 0.089 0.000 0.976 123 Q CA 1.795 57.648 55.803 0.084 0.000 0.858 123 Q CB -0.717 28.068 28.738 0.079 0.000 0.907 123 Q HN 0.641 nan 8.270 nan 0.000 0.433 124 A N 0.202 123.074 122.820 0.086 0.000 1.898 124 A HA -0.214 4.106 4.320 0.000 0.000 0.216 124 A C 1.950 179.584 177.584 0.084 0.000 1.181 124 A CA 1.756 53.818 52.037 0.042 0.000 0.620 124 A CB -0.826 18.170 19.000 -0.007 0.000 0.819 124 A HN 0.497 nan 8.150 nan 0.000 0.442 125 H N -0.236 118.881 119.070 0.078 0.000 2.352 125 H HA -0.108 4.449 4.556 0.000 0.000 0.299 125 H C 2.063 177.453 175.328 0.103 0.000 1.097 125 H CA 2.223 58.340 56.048 0.115 0.000 1.311 125 H CB -0.044 29.768 29.762 0.083 0.000 1.377 125 H HN 0.460 nan 8.280 nan 0.000 0.504 126 K N -0.384 120.094 120.400 0.130 0.000 2.031 126 K HA -0.105 4.215 4.320 0.000 0.000 0.205 126 K C 2.133 178.752 176.600 0.032 0.000 1.049 126 K CA 1.155 57.486 56.287 0.074 0.000 0.939 126 K CB -0.150 32.400 32.500 0.083 0.000 0.717 126 K HN 0.293 nan 8.250 nan 0.000 0.438 127 L N 0.949 122.173 121.223 0.001 0.000 2.056 127 L HA -0.046 4.294 4.340 0.000 0.000 0.207 127 L C 2.124 178.940 176.870 -0.089 0.000 1.078 127 L CA 1.998 56.799 54.840 -0.065 0.000 0.749 127 L CB -0.684 41.304 42.059 -0.118 0.000 0.901 127 L HN 0.196 nan 8.230 nan 0.000 0.433 128 A N -1.223 121.549 122.820 -0.080 0.000 1.877 128 A HA -0.296 4.024 4.320 0.000 0.000 0.216 128 A C 2.324 179.871 177.584 -0.061 0.000 1.186 128 A CA 1.847 53.832 52.037 -0.086 0.000 0.620 128 A CB -1.329 17.659 19.000 -0.020 0.000 0.822 128 A HN 0.623 nan 8.150 nan 0.000 0.443 129 Y N 0.627 120.807 120.300 -0.199 0.000 2.114 129 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 129 Y C 2.642 178.478 175.900 -0.106 0.000 1.165 129 Y CA 2.575 60.567 58.100 -0.181 0.000 1.148 129 Y CB -0.351 37.959 38.460 -0.250 0.000 0.972 129 Y HN 0.459 nan 8.280 nan 0.000 0.504 130 Q N -0.225 119.607 119.800 0.053 0.000 2.050 130 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 130 Q C 2.353 178.293 176.000 -0.100 0.000 0.980 130 Q CA 1.987 57.789 55.803 -0.003 0.000 0.840 130 Q CB -0.323 28.419 28.738 0.008 0.000 0.898 130 Q HN 0.515 nan 8.270 nan 0.000 0.424 131 L N 0.191 121.341 121.223 -0.122 0.000 2.042 131 L HA -0.233 4.107 4.340 0.000 0.000 0.210 131 L C 2.502 179.300 176.870 -0.120 0.000 1.076 131 L CA 1.216 55.969 54.840 -0.145 0.000 0.749 131 L CB -0.602 41.337 42.059 -0.200 0.000 0.893 131 L HN 0.233 nan 8.230 nan 0.000 0.432 132 A N -0.665 122.086 122.820 -0.115 0.000 1.929 132 A HA -0.222 4.098 4.320 0.000 0.000 0.216 132 A C 2.017 179.489 177.584 -0.186 0.000 1.176 132 A CA 1.609 53.599 52.037 -0.079 0.000 0.628 132 A CB -0.505 18.470 19.000 -0.041 0.000 0.816 132 A HN 0.396 nan 8.150 nan 0.000 0.444 133 D N 0.121 120.343 120.400 -0.296 0.000 2.106 133 D HA -0.173 4.467 4.640 0.000 0.000 0.191 133 D C 1.860 178.069 176.300 -0.153 0.000 0.997 133 D CA 1.609 55.440 54.000 -0.282 0.000 0.834 133 D CB -0.185 40.422 40.800 -0.322 0.000 0.956 133 D HN 0.449 nan 8.370 nan 0.000 0.448 134 K N -0.523 119.807 120.400 -0.117 0.000 2.147 134 K HA -0.141 4.179 4.320 0.000 0.000 0.205 134 K C 2.065 178.620 176.600 -0.075 0.000 1.049 134 K CA 0.399 56.638 56.287 -0.081 0.000 0.936 134 K CB -0.091 32.367 32.500 -0.070 0.000 0.722 134 K HN 0.138 nan 8.250 nan 0.000 0.446 135 L N 1.349 122.524 121.223 -0.081 0.000 2.027 135 L HA -0.111 4.229 4.340 0.000 0.000 0.206 135 L C 2.386 179.213 176.870 -0.073 0.000 1.074 135 L CA 1.603 56.404 54.840 -0.064 0.000 0.745 135 L CB -0.474 41.561 42.059 -0.040 0.000 0.898 135 L HN 0.045 nan 8.230 nan 0.000 0.433 136 R N -0.388 120.054 120.500 -0.096 0.000 2.075 136 R HA -0.077 4.263 4.340 0.000 0.000 0.232 136 R C 0.493 176.744 176.300 -0.082 0.000 1.126 136 R CA 1.672 57.710 56.100 -0.104 0.000 0.963 136 R CB -0.053 30.167 30.300 -0.133 0.000 0.858 136 R HN 0.488 nan 8.270 nan 0.000 0.435 137 N N 0.296 118.950 118.700 -0.077 0.000 2.538 137 N HA 0.046 4.786 4.740 0.000 0.000 0.291 137 N C 0.181 175.662 175.510 -0.047 0.000 1.323 137 N CA -0.303 52.710 53.050 -0.061 0.000 0.934 137 N CB 1.090 39.539 38.487 -0.063 0.000 1.255 137 N HN 0.189 nan 8.380 nan 0.000 0.509 138 Q N 1.216 120.989 119.800 -0.045 0.000 1.990 138 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 138 Q C 0.278 176.261 176.000 -0.028 0.000 0.980 138 Q CA 1.287 57.068 55.803 -0.035 0.000 0.832 138 Q CB 0.304 29.022 28.738 -0.035 0.000 0.897 138 Q HN 0.188 nan 8.270 nan 0.000 0.427 139 K N 0.969 121.352 120.400 -0.029 0.000 3.127 139 K HA 0.126 4.446 4.320 0.000 0.000 0.236 139 K C -0.520 176.065 176.600 -0.025 0.000 1.271 139 K CA -0.181 56.092 56.287 -0.024 0.000 1.224 139 K CB 0.294 32.780 32.500 -0.023 0.000 1.482 139 K HN 0.174 nan 8.250 nan 0.000 0.435 140 N N 1.148 119.832 118.700 -0.026 0.000 2.716 140 N HA -0.261 4.479 4.740 0.000 0.000 0.250 140 N C 0.549 176.042 175.510 -0.028 0.000 1.033 140 N CA 0.674 53.709 53.050 -0.025 0.000 0.727 140 N CB -0.803 37.672 38.487 -0.019 0.000 0.950 140 N HN 0.571 nan 8.380 nan 0.000 0.541 141 A N -0.925 121.874 122.820 -0.035 0.000 2.015 141 A HA 0.083 4.403 4.320 0.000 0.000 0.219 141 A C 2.389 179.950 177.584 -0.038 0.000 1.163 141 A CA 2.195 54.209 52.037 -0.038 0.000 0.646 141 A CB -0.654 18.318 19.000 -0.046 0.000 0.806 141 A HN 0.699 nan 8.150 nan 0.000 0.448 142 S N -0.995 114.681 115.700 -0.040 0.000 2.483 142 S HA 0.346 4.816 4.470 0.000 0.000 0.221 142 S C 1.905 176.489 174.600 -0.026 0.000 1.030 142 S CA 0.949 59.127 58.200 -0.037 0.000 0.925 142 S CB -0.454 62.719 63.200 -0.045 0.000 0.795 142 S HN 0.641 nan 8.310 nan 0.000 0.511 143 G N 0.873 109.659 108.800 -0.023 0.000 2.509 143 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 143 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 143 G C 1.580 176.471 174.900 -0.015 0.000 1.124 143 G CA 0.324 45.415 45.100 -0.016 0.000 0.776 143 G HN 0.538 nan 8.290 nan 0.000 0.547 144 R N -0.147 120.342 120.500 -0.018 0.000 2.254 144 R HA 0.334 4.675 4.340 0.000 0.000 0.195 144 R C 2.750 179.040 176.300 -0.017 0.000 0.957 144 R CA 0.574 56.664 56.100 -0.017 0.000 1.024 144 R CB 0.076 30.365 30.300 -0.018 0.000 0.952 144 R HN 0.261 nan 8.270 nan 0.000 0.484 145 A N 0.800 123.608 122.820 -0.020 0.000 1.930 145 A HA -0.043 4.277 4.320 0.000 0.000 0.217 145 A C 2.272 179.847 177.584 -0.014 0.000 1.175 145 A CA 1.528 53.553 52.037 -0.019 0.000 0.627 145 A CB -0.998 nan 19.000 nan 0.000 0.815 145 A HN 0.405 nan 8.150 nan 0.000 0.443 146 G N -1.419 107.373 108.800 -0.013 0.000 2.516 146 G HA2 0.181 4.141 3.960 0.000 0.000 0.221 146 G HA3 0.181 4.141 3.960 0.000 0.000 0.221 146 G C 0.645 175.540 174.900 -0.008 0.000 1.107 146 G CA 1.883 46.977 45.100 -0.009 0.000 0.747 146 G HN 0.929 nan 8.290 nan 0.000 0.567 163 V N 2.390 122.300 119.914 -0.007 0.000 2.626 163 V HA 0.070 4.190 4.120 0.000 0.000 0.252 163 V C 3.165 179.255 176.094 -0.007 0.000 1.067 163 V CA 2.588 64.884 62.300 -0.007 0.000 1.081 163 V CB -0.420 31.398 31.823 -0.008 0.000 0.686 163 V HN 0.561 nan 8.190 nan 0.000 0.468 164 A N 0.153 122.970 122.820 -0.006 0.000 1.877 164 A HA -0.210 4.110 4.320 0.000 0.000 0.216 164 A C 2.161 179.742 177.584 -0.005 0.000 1.186 164 A CA 2.091 54.125 52.037 -0.005 0.000 0.620 164 A CB -0.608 18.389 19.000 -0.005 0.000 0.822 164 A HN 0.446 nan 8.150 nan 0.000 0.443 165 L N -0.821 120.399 121.223 -0.005 0.000 2.079 165 L HA -0.151 4.189 4.340 0.000 0.000 0.210 165 L C 2.355 179.222 176.870 -0.005 0.000 1.081 165 L CA 1.899 56.736 54.840 -0.005 0.000 0.752 165 L CB -0.410 41.646 42.059 -0.005 0.000 0.896 165 L HN 0.321 nan 8.230 nan 0.000 0.433 166 M N -1.881 117.715 119.600 -0.006 0.000 2.175 166 M HA -0.191 4.289 4.480 0.000 0.000 0.264 166 M C 2.415 178.712 176.300 -0.006 0.000 1.063 166 M CA 1.235 56.531 55.300 -0.006 0.000 1.119 166 M CB -1.563 31.032 32.600 -0.007 0.000 1.377 166 M HN 0.374 nan 8.290 nan 0.000 0.415 167 C N 0.227 119.524 119.300 -0.006 0.000 2.435 167 C HA -0.095 4.365 4.460 0.000 0.000 0.279 167 C C 2.818 177.805 174.990 -0.005 0.000 1.321 167 C CA 0.418 59.433 59.018 -0.005 0.000 1.752 167 C CB -1.128 26.609 27.740 -0.005 0.000 1.959 167 C HN 0.513 nan 8.230 nan 0.000 0.500 168 L N 1.424 122.644 121.223 -0.004 0.000 2.068 168 L HA -0.018 4.322 4.340 0.000 0.000 0.204 168 L C 2.700 179.568 176.870 -0.004 0.000 1.076 168 L CA 2.160 56.998 54.840 -0.004 0.000 0.753 168 L CB -1.162 40.894 42.059 -0.004 0.000 0.910 168 L HN 0.300 nan 8.230 nan 0.000 0.439 169 A N -0.242 122.575 122.820 -0.004 0.000 1.933 169 A HA -0.276 4.044 4.320 0.000 0.000 0.218 169 A C 2.194 179.776 177.584 -0.004 0.000 1.175 169 A CA 1.831 53.865 52.037 -0.004 0.000 0.628 169 A CB -0.555 18.442 19.000 -0.004 0.000 0.814 169 A HN 0.623 nan 8.150 nan 0.000 0.444 170 E N -0.137 120.061 120.200 -0.005 0.000 2.047 170 E HA -0.118 4.232 4.350 0.000 0.000 0.191 170 E C 2.169 178.767 176.600 -0.004 0.000 0.987 170 E CA 1.016 57.414 56.400 -0.005 0.000 0.799 170 E CB -0.262 29.435 29.700 -0.005 0.000 0.752 170 E HN 0.526 nan 8.360 nan 0.000 0.449 171 A N 1.058 123.876 122.820 -0.004 0.000 1.933 171 A HA -0.139 4.181 4.320 0.000 0.000 0.218 171 A C 2.209 179.791 177.584 -0.003 0.000 1.175 171 A CA 1.042 53.077 52.037 -0.003 0.000 0.628 171 A CB -0.606 18.392 19.000 -0.003 0.000 0.814 171 A HN 0.313 nan 8.150 nan 0.000 0.444 172 L N -0.877 120.344 121.223 -0.003 0.000 2.093 172 L HA -0.125 4.215 4.340 0.000 0.000 0.208 172 L C 2.346 179.214 176.870 -0.003 0.000 1.085 172 L CA 0.882 55.720 54.840 -0.003 0.000 0.755 172 L CB -0.399 41.658 42.059 -0.003 0.000 0.904 172 L HN 0.358 nan 8.230 nan 0.000 0.435 173 L N -0.711 120.510 121.223 -0.003 0.000 2.376 173 L HA -0.104 4.236 4.340 0.000 0.000 0.219 173 L C 2.308 179.176 176.870 -0.003 0.000 1.133 173 L CA 0.693 55.531 54.840 -0.003 0.000 0.816 173 L CB -0.263 41.794 42.059 -0.003 0.000 0.933 173 L HN 0.184 nan 8.230 nan 0.000 0.449 174 R N -0.279 120.220 120.500 -0.003 0.000 2.310 174 R HA 0.153 4.493 4.340 0.000 0.000 0.202 174 R C 0.298 176.596 176.300 -0.002 0.000 0.933 174 R CA 0.010 56.108 56.100 -0.003 0.000 1.054 174 R CB 0.034 30.332 30.300 -0.003 0.000 0.985 174 R HN 0.244 nan 8.270 nan 0.000 0.489 175 I N 2.490 123.058 120.570 -0.002 0.000 2.436 175 I HA 0.039 4.210 4.170 0.000 0.000 0.289 175 I C -1.436 174.680 176.117 -0.002 0.000 1.083 175 I CA -1.748 59.551 61.300 -0.002 0.000 1.372 175 I CB 1.299 39.298 38.000 -0.002 0.000 1.408 175 I HN -0.160 nan 8.210 nan 0.000 0.516 176 P HA -0.077 nan 4.420 nan 0.000 0.217 176 P C -0.333 176.966 177.300 -0.001 0.000 1.150 176 P CA 1.259 64.358 63.100 -0.002 0.000 0.832 176 P CB 0.188 31.887 31.700 -0.001 0.000 0.787 177 D N -0.828 119.571 120.400 -0.001 0.000 2.256 177 D HA 0.075 4.715 4.640 0.000 0.000 0.240 177 D C 0.784 177.084 176.300 -0.001 0.000 1.062 177 D CA -0.441 53.558 54.000 -0.001 0.000 0.832 177 D CB 1.733 42.533 40.800 -0.001 0.000 1.135 177 D HN -0.081 nan 8.370 nan 0.000 0.484 178 K N 1.839 122.238 120.400 -0.001 0.000 2.152 178 K HA -0.193 4.127 4.320 0.000 0.000 0.206 178 K C 1.642 178.241 176.600 -0.001 0.000 1.048 178 K CA 1.140 57.426 56.287 -0.001 0.000 0.933 178 K CB 0.176 32.675 32.500 -0.001 0.000 0.721 178 K HN 0.455 nan 8.250 nan 0.000 0.447 179 A N 0.505 123.324 122.820 -0.001 0.000 1.845 179 A HA -0.147 4.174 4.320 0.000 0.000 0.215 179 A C 2.168 179.751 177.584 -0.001 0.000 1.195 179 A CA 2.226 54.262 52.037 -0.001 0.000 0.616 179 A CB -1.105 17.894 19.000 -0.001 0.000 0.832 179 A HN 0.405 nan 8.150 nan 0.000 0.443 180 T N -0.454 114.099 114.554 -0.001 0.000 2.684 180 T HA -0.209 4.141 4.350 0.000 0.000 0.267 180 T C 2.037 176.736 174.700 -0.001 0.000 1.036 180 T CA 1.624 63.723 62.100 -0.001 0.000 1.148 180 T CB -0.307 68.560 68.868 -0.001 0.000 0.863 180 T HN 0.549 nan 8.240 nan 0.000 0.436 181 R N 1.048 121.547 120.500 -0.002 0.000 2.082 181 R HA -0.161 4.179 4.340 0.000 0.000 0.234 181 R C 2.048 178.347 176.300 -0.002 0.000 1.136 181 R CA 2.094 58.193 56.100 -0.002 0.000 0.935 181 R CB -0.358 29.941 30.300 -0.002 0.000 0.842 181 R HN 0.308 nan 8.270 nan 0.000 0.430 182 D N 0.174 120.573 120.400 -0.002 0.000 2.117 182 D HA -0.152 4.488 4.640 0.000 0.000 0.197 182 D C 1.746 178.045 176.300 -0.002 0.000 0.987 182 D CA 1.541 55.540 54.000 -0.002 0.000 0.829 182 D CB -0.329 40.470 40.800 -0.001 0.000 0.961 182 D HN 0.434 nan 8.370 nan 0.000 0.460 183 A N 0.495 123.314 122.820 -0.001 0.000 1.972 183 A HA -0.084 4.237 4.320 0.000 0.000 0.219 183 A C 1.416 179.000 177.584 -0.001 0.000 1.169 183 A CA 0.467 52.503 52.037 -0.001 0.000 0.635 183 A CB -0.469 18.530 19.000 -0.001 0.000 0.810 183 A HN 0.208 nan 8.150 nan 0.000 0.446 245 R N 2.022 122.528 120.500 0.010 0.000 2.127 245 R HA -0.089 4.251 4.340 0.000 0.000 0.238 245 R C 2.188 178.493 176.300 0.007 0.000 1.134 245 R CA 2.660 58.767 56.100 0.012 0.000 0.975 245 R CB -1.570 28.738 30.300 0.013 0.000 0.865 245 R HN 0.571 nan 8.270 nan 0.000 0.447 246 K N -0.211 120.190 120.400 0.002 0.000 2.116 246 K HA 0.174 4.494 4.320 0.000 0.000 0.203 246 K C 2.715 179.311 176.600 -0.005 0.000 1.052 246 K CA 1.170 57.454 56.287 -0.006 0.000 0.952 246 K CB -1.212 31.283 32.500 -0.008 0.000 0.729 246 K HN 0.589 nan 8.250 nan 0.000 0.446 247 G N 0.396 109.196 108.800 0.001 0.000 2.422 247 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 247 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 247 G C 1.745 176.650 174.900 0.009 0.000 1.140 247 G CA 1.048 46.150 45.100 0.004 0.000 0.775 247 G HN 0.306 nan 8.290 nan 0.000 0.545 248 V N 0.959 120.880 119.914 0.012 0.000 2.323 248 V HA -0.137 3.983 4.120 0.000 0.000 0.244 248 V C 2.442 178.549 176.094 0.022 0.000 1.041 248 V CA 2.263 64.575 62.300 0.020 0.000 1.025 248 V CB -0.350 31.487 31.823 0.023 0.000 0.656 248 V HN 0.438 nan 8.190 nan 0.000 0.451 249 D N -0.603 119.804 120.400 0.011 0.000 2.144 249 D HA -0.250 4.390 4.640 0.000 0.000 0.199 249 D C 2.141 178.436 176.300 -0.008 0.000 0.984 249 D CA 1.826 55.827 54.000 0.002 0.000 0.834 249 D CB -0.080 40.705 40.800 -0.024 0.000 0.955 249 D HN 0.388 nan 8.370 nan 0.000 0.465 250 M N -0.333 119.260 119.600 -0.012 0.000 2.123 250 M HA -0.014 4.466 4.480 0.000 0.000 0.263 250 M C 2.036 178.343 176.300 0.011 0.000 1.069 250 M CA 1.677 56.970 55.300 -0.011 0.000 1.133 250 M CB -0.018 32.575 32.600 -0.013 0.000 1.356 250 M HN 0.059 nan 8.290 nan 0.000 0.415 251 A N 0.638 123.469 122.820 0.019 0.000 1.972 251 A HA -0.203 4.117 4.320 0.000 0.000 0.219 251 A C 2.293 179.907 177.584 0.049 0.000 1.169 251 A CA 1.866 53.921 52.037 0.030 0.000 0.635 251 A CB -0.936 18.081 19.000 0.028 0.000 0.810 251 A HN 0.753 nan 8.150 nan 0.000 0.446 252 M N 0.031 119.665 119.600 0.055 0.000 2.086 252 M HA -0.213 4.267 4.480 0.000 0.000 0.261 252 M C 2.232 178.592 176.300 0.099 0.000 1.067 252 M CA 2.087 57.437 55.300 0.083 0.000 1.116 252 M CB -0.318 32.332 32.600 0.083 0.000 1.348 252 M HN 0.495 nan 8.290 nan 0.000 0.407 253 R N 0.060 120.606 120.500 0.076 0.000 2.096 253 R HA -0.125 4.215 4.340 0.000 0.000 0.235 253 R C 2.098 178.440 176.300 0.071 0.000 1.127 253 R CA 1.048 57.198 56.100 0.084 0.000 0.968 253 R CB -0.753 29.581 30.300 0.056 0.000 0.861 253 R HN 0.307 nan 8.270 nan 0.000 0.440 254 L N 0.892 122.145 121.223 0.049 0.000 2.027 254 L HA -0.019 4.321 4.340 0.000 0.000 0.206 254 L C 2.359 179.249 176.870 0.032 0.000 1.074 254 L CA 1.715 56.574 54.840 0.031 0.000 0.745 254 L CB -0.532 41.539 42.059 0.020 0.000 0.898 254 L HN 0.170 nan 8.230 nan 0.000 0.433 255 M N -1.714 117.922 119.600 0.061 0.000 2.394 255 M HA -0.040 4.440 4.480 0.000 0.000 0.264 255 M C 1.918 178.294 176.300 0.127 0.000 1.073 255 M CA 1.243 56.591 55.300 0.080 0.000 1.111 255 M CB -0.486 32.185 32.600 0.119 0.000 1.401 255 M HN 0.338 nan 8.290 nan 0.000 0.448 256 G N -0.266 108.638 108.800 0.174 0.000 2.494 256 G HA2 -0.094 3.867 3.960 0.000 0.000 0.216 256 G HA3 -0.094 3.867 3.960 0.000 0.000 0.216 256 G C 1.440 176.455 174.900 0.190 0.000 1.140 256 G CA 0.939 46.218 45.100 0.298 0.000 0.801 256 G HN 0.514 nan 8.290 nan 0.000 0.536 257 E N 1.707 121.949 120.200 0.070 0.000 2.118 257 E HA -0.285 4.065 4.350 0.000 0.000 0.195 257 E C 2.313 178.897 176.600 -0.026 0.000 0.992 257 E CA 1.834 58.259 56.400 0.043 0.000 0.804 257 E CB -0.968 28.743 29.700 0.019 0.000 0.741 257 E HN 0.812 nan 8.360 nan 0.000 0.458 258 Q N -1.357 118.309 119.800 -0.224 0.000 2.226 258 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 258 Q C 1.771 177.479 176.000 -0.488 0.000 0.975 258 Q CA 1.628 57.179 55.803 -0.421 0.000 0.866 258 Q CB -0.468 27.884 28.738 -0.643 0.000 0.915 258 Q HN 0.634 nan 8.270 nan 0.000 0.440 259 F N 0.720 120.699 119.950 0.048 0.000 2.765 259 F HA 0.252 4.779 4.527 0.000 0.000 0.302 259 F C 0.233 176.207 175.800 0.290 0.000 1.111 259 F CA -0.597 57.490 58.000 0.146 0.000 1.359 259 F CB 0.988 40.156 39.000 0.280 0.000 1.097 259 F HN -0.168 nan 8.300 nan 0.000 0.577 260 V N 0.976 121.119 119.914 0.382 0.000 2.370 260 V HA 0.087 4.208 4.120 0.000 0.000 0.283 260 V C 1.145 177.406 176.094 0.278 0.000 1.023 260 V CA -0.100 62.371 62.300 0.285 0.000 0.857 260 V CB 1.370 33.302 31.823 0.181 0.000 0.985 260 V HN 0.352 nan 8.190 nan 0.000 0.443 261 T N 1.347 115.994 114.554 0.154 0.000 2.978 261 T HA 0.295 4.645 4.350 0.000 0.000 0.262 261 T C 0.766 175.457 174.700 -0.014 0.000 1.063 261 T CA 0.729 62.800 62.100 -0.048 0.000 1.140 261 T CB 0.249 69.036 68.868 -0.135 0.000 0.886 261 T HN 1.038 nan 8.240 nan 0.000 0.470 262 G N -0.520 108.286 108.800 0.011 0.000 2.576 262 G HA2 0.449 4.409 3.960 0.000 0.000 0.290 262 G HA3 0.449 4.409 3.960 0.000 0.000 0.290 262 G C -0.283 174.613 174.900 -0.007 0.000 1.442 262 G CA -0.507 44.588 45.100 -0.009 0.000 0.792 262 G HN -0.030 nan 8.290 nan 0.000 0.491 263 E N -0.776 119.415 120.200 -0.015 0.000 2.170 263 E HA 0.029 4.379 4.350 0.000 0.000 0.191 263 E C 1.257 177.834 176.600 -0.040 0.000 0.981 263 E CA 1.531 57.919 56.400 -0.020 0.000 0.830 263 E CB 0.287 29.976 29.700 -0.017 0.000 0.775 263 E HN 0.629 nan 8.360 nan 0.000 0.470 264 T N -2.152 112.370 114.554 -0.053 0.000 2.901 264 T HA 0.355 4.705 4.350 0.000 0.000 0.293 264 T C 0.842 175.480 174.700 -0.104 0.000 1.084 264 T CA -0.811 61.248 62.100 -0.070 0.000 1.008 264 T CB 1.766 70.595 68.868 -0.065 0.000 1.170 264 T HN -0.138 nan 8.240 nan 0.000 0.509 265 I N 1.732 122.227 120.570 -0.125 0.000 2.315 265 I HA 0.085 4.255 4.170 0.000 0.000 0.248 265 I C 2.600 178.576 176.117 -0.236 0.000 1.117 265 I CA 1.943 63.118 61.300 -0.207 0.000 1.404 265 I CB -0.893 36.989 38.000 -0.198 0.000 1.071 265 I HN 0.897 nan 8.210 nan 0.000 0.419 266 A N -0.246 122.476 122.820 -0.164 0.000 1.940 266 A HA -0.295 4.025 4.320 0.000 0.000 0.219 266 A C 2.384 179.886 177.584 -0.136 0.000 1.176 266 A CA 2.078 54.029 52.037 -0.145 0.000 0.631 266 A CB -0.853 18.087 19.000 -0.100 0.000 0.814 266 A HN 0.634 nan 8.150 nan 0.000 0.446 267 E N -0.163 119.968 120.200 -0.116 0.000 2.028 267 E HA -0.100 4.250 4.350 0.000 0.000 0.191 267 E C 2.214 178.741 176.600 -0.122 0.000 0.988 267 E CA 1.005 57.346 56.400 -0.097 0.000 0.799 267 E CB -0.298 29.361 29.700 -0.069 0.000 0.755 267 E HN 0.503 nan 8.360 nan 0.000 0.447 268 A N 1.314 124.045 122.820 -0.149 0.000 1.892 268 A HA -0.203 4.117 4.320 0.000 0.000 0.218 268 A C 2.262 179.699 177.584 -0.246 0.000 1.188 268 A CA 1.533 53.471 52.037 -0.165 0.000 0.631 268 A CB -0.856 18.052 19.000 -0.154 0.000 0.822 268 A HN 0.347 nan 8.150 nan 0.000 0.447 269 L N -0.975 120.033 121.223 -0.360 0.000 2.093 269 L HA -0.163 4.177 4.340 0.000 0.000 0.208 269 L C 3.005 179.760 176.870 -0.191 0.000 1.085 269 L CA 0.966 55.602 54.840 -0.340 0.000 0.755 269 L CB -0.422 41.431 42.059 -0.344 0.000 0.904 269 L HN 0.442 nan 8.230 nan 0.000 0.435 270 A N -0.146 122.583 122.820 -0.151 0.000 2.121 270 A HA -0.167 4.153 4.320 0.000 0.000 0.218 270 A C 1.602 179.135 177.584 -0.085 0.000 1.154 270 A CA 1.509 53.487 52.037 -0.098 0.000 0.679 270 A CB -0.704 18.249 19.000 -0.079 0.000 0.795 270 A HN 0.592 nan 8.150 nan 0.000 0.458 271 N N -0.644 117.991 118.700 -0.109 0.000 2.268 271 N HA 0.322 5.062 4.740 0.000 0.000 0.204 271 N C 1.172 176.609 175.510 -0.121 0.000 1.124 271 N CA 0.346 53.341 53.050 -0.093 0.000 0.838 271 N CB 0.304 38.736 38.487 -0.091 0.000 0.994 271 N HN 0.448 nan 8.380 nan 0.000 0.489 272 A N 1.066 123.792 122.820 -0.156 0.000 2.081 272 A HA 0.059 4.379 4.320 0.000 0.000 0.214 272 A C 2.493 180.077 177.584 0.001 0.000 1.158 272 A CA 0.703 52.599 52.037 -0.234 0.000 0.724 272 A CB -0.409 18.428 19.000 -0.273 0.000 0.826 272 A HN 0.362 nan 8.150 nan 0.000 0.463 273 R N 0.390 120.899 120.500 0.016 0.000 2.091 273 R HA -0.170 4.170 4.340 0.000 0.000 0.238 273 R C 2.313 178.671 176.300 0.097 0.000 1.136 273 R CA 2.521 58.658 56.100 0.062 0.000 0.959 273 R CB -1.504 28.817 30.300 0.035 0.000 0.856 273 R HN 0.501 nan 8.270 nan 0.000 0.437 274 K N 0.298 120.745 120.400 0.079 0.000 2.020 274 K HA -0.020 4.300 4.320 0.000 0.000 0.212 274 K C 2.356 179.037 176.600 0.135 0.000 1.050 274 K CA 1.967 58.306 56.287 0.087 0.000 0.929 274 K CB -0.685 31.850 32.500 0.058 0.000 0.714 274 K HN 0.609 nan 8.250 nan 0.000 0.443 275 L N -0.039 121.291 121.223 0.177 0.000 2.375 275 L HA 0.151 4.491 4.340 0.000 0.000 0.215 275 L C 2.693 179.789 176.870 0.377 0.000 1.108 275 L CA 0.954 55.940 54.840 0.243 0.000 0.830 275 L CB -0.282 41.764 42.059 -0.022 0.000 0.959 275 L HN 0.352 nan 8.230 nan 0.000 0.457 276 E N 0.617 121.016 120.200 0.331 0.000 2.204 276 E HA -0.228 4.122 4.350 0.000 0.000 0.195 276 E C 2.272 178.991 176.600 0.198 0.000 0.990 276 E CA 1.355 57.926 56.400 0.285 0.000 0.821 276 E CB 0.099 29.952 29.700 0.255 0.000 0.750 276 E HN 0.623 nan 8.360 nan 0.000 0.477 277 E N 1.425 121.727 120.200 0.171 0.000 2.216 277 E HA -0.115 4.235 4.350 0.000 0.000 0.192 277 E C 1.609 178.285 176.600 0.127 0.000 0.988 277 E CA 0.840 57.316 56.400 0.125 0.000 0.834 277 E CB -0.403 nan 29.700 nan 0.000 0.772 277 E HN 0.126 nan 8.360 nan 0.000 0.479 278 K N -1.589 118.920 120.400 0.181 0.000 2.418 278 K HA 0.235 4.555 4.320 0.000 0.000 0.195 278 K C 1.178 177.829 176.600 0.084 0.000 1.035 278 K CA 0.489 56.878 56.287 0.170 0.000 1.003 278 K CB 0.505 33.177 32.500 0.287 0.000 0.793 278 K HN 0.452 nan 8.250 nan 0.000 0.494 279 G N 0.441 109.294 108.800 0.088 0.000 2.175 279 G HA2 -0.204 3.757 3.960 0.000 0.000 0.182 279 G HA3 -0.204 3.757 3.960 0.000 0.000 0.182 279 G C -0.126 174.717 174.900 -0.095 0.000 1.003 279 G CA -0.712 44.378 45.100 -0.017 0.000 0.666 279 G HN 0.096 nan 8.290 nan 0.000 0.506 280 F N 0.902 120.874 119.950 0.037 0.000 2.406 280 F HA 0.749 5.276 4.527 0.000 0.000 0.327 280 F C 1.345 177.135 175.800 -0.017 0.000 1.153 280 F CA -0.048 57.934 58.000 -0.030 0.000 1.218 280 F CB 0.746 39.688 39.000 -0.097 0.000 1.215 280 F HN 0.050 nan 8.300 nan 0.000 0.570 281 R N 0.216 120.775 120.500 0.098 0.000 2.943 281 R HA 0.628 4.968 4.340 0.000 0.000 0.246 281 R C -1.821 174.389 176.300 -0.151 0.000 1.201 281 R CA -0.972 55.175 56.100 0.079 0.000 1.056 281 R CB 1.185 31.537 30.300 0.087 0.000 1.243 281 R HN 0.486 nan 8.270 nan 0.000 0.498 282 Y N -1.164 119.113 120.300 -0.037 0.000 2.512 282 Y HA 0.454 5.004 4.550 0.000 0.000 0.348 282 Y C -0.416 175.313 175.900 -0.284 0.000 0.990 282 Y CA -0.630 57.318 58.100 -0.253 0.000 1.033 282 Y CB 2.770 40.904 38.460 -0.543 0.000 1.259 282 Y HN 0.409 nan 8.280 nan 0.000 0.461 283 S N 2.464 118.034 115.700 -0.216 0.000 2.707 283 S HA 0.520 4.991 4.470 0.000 0.000 0.312 283 S C -1.699 172.664 174.600 -0.394 0.000 1.116 283 S CA -0.479 57.607 58.200 -0.190 0.000 1.078 283 S CB -0.017 63.167 63.200 -0.027 0.000 0.997 283 S HN 0.487 nan 8.310 nan 0.000 0.477 284 Y N 2.808 123.065 120.300 -0.071 0.000 2.316 284 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 284 Y C 0.497 176.267 175.900 -0.217 0.000 1.083 284 Y CA -0.564 57.451 58.100 -0.142 0.000 1.206 284 Y CB 0.877 39.287 38.460 -0.083 0.000 1.195 284 Y HN 0.602 nan 8.280 nan 0.000 0.497 285 D N 3.714 123.987 120.400 -0.210 0.000 2.441 285 D HA 0.214 4.855 4.640 0.000 0.000 0.231 285 D C -0.819 175.453 176.300 -0.045 0.000 1.073 285 D CA -0.628 53.241 54.000 -0.218 0.000 0.850 285 D CB 0.624 41.068 40.800 -0.593 0.000 1.062 285 D HN 0.245 nan 8.370 nan 0.000 0.524 286 M N 4.263 123.921 119.600 0.096 0.000 2.429 286 M HA 0.155 4.635 4.480 0.000 0.000 0.334 286 M C -0.076 176.210 176.300 -0.024 0.000 1.560 286 M CA -0.152 55.171 55.300 0.038 0.000 1.291 286 M CB -0.299 32.317 32.600 0.027 0.000 1.754 286 M HN 0.425 nan 8.290 nan 0.000 0.456 287 L N 2.880 124.071 121.223 -0.053 0.000 2.514 287 L HA 0.411 4.751 4.340 0.000 0.000 0.280 287 L C 0.987 177.818 176.870 -0.066 0.000 1.223 287 L CA 0.368 55.174 54.840 -0.057 0.000 0.864 287 L CB 0.087 42.118 42.059 -0.047 0.000 1.118 287 L HN 0.910 nan 8.230 nan 0.000 0.494 288 G N 2.425 111.161 108.800 -0.107 0.000 2.521 288 G HA2 0.276 4.236 3.960 0.000 0.000 0.589 288 G HA3 0.276 4.236 3.960 0.000 0.000 0.589 288 G C -1.359 173.236 174.900 -0.508 0.000 1.501 288 G CA -0.475 44.468 45.100 -0.260 0.000 0.887 288 G HN 0.799 nan 8.290 nan 0.000 0.654 289 E N 0.395 120.407 120.200 -0.313 0.000 2.447 289 E HA 0.686 5.036 4.350 0.000 0.000 0.279 289 E C 0.426 177.032 176.600 0.010 0.000 1.053 289 E CA -0.683 55.619 56.400 -0.162 0.000 0.840 289 E CB 1.177 30.892 29.700 0.025 0.000 1.409 289 E HN 2.460 nan 8.360 nan 0.000 0.461 290 A N -0.411 122.459 122.820 0.082 0.000 2.687 290 A HA -0.036 4.285 4.320 0.000 0.000 0.299 290 A C 0.628 178.319 177.584 0.179 0.000 1.497 290 A CA 0.773 52.901 52.037 0.153 0.000 0.751 290 A CB -2.340 16.751 19.000 0.151 0.000 1.048 290 A HN 1.483 nan 8.150 nan 0.000 0.464 291 A N -0.395 122.555 122.820 0.216 0.000 2.566 291 A HA 0.398 4.718 4.320 0.000 0.000 0.245 291 A C 1.280 178.958 177.584 0.155 0.000 1.056 291 A CA 0.781 52.975 52.037 0.261 0.000 0.757 291 A CB -0.090 19.085 19.000 0.291 0.000 0.979 291 A HN 1.187 nan 8.150 nan 0.000 0.508 292 L N 2.241 123.535 121.223 0.117 0.000 2.307 292 L HA 0.081 4.421 4.340 0.000 0.000 0.211 292 L C 1.536 178.430 176.870 0.041 0.000 1.099 292 L CA 1.172 56.058 54.840 0.076 0.000 0.816 292 L CB -0.470 41.630 42.059 0.067 0.000 0.952 292 L HN 0.902 nan 8.230 nan 0.000 0.455 293 T N -4.754 109.814 114.554 0.024 0.000 2.926 293 T HA 0.612 4.962 4.350 0.000 0.000 0.289 293 T C 0.931 175.618 174.700 -0.022 0.000 1.054 293 T CA -0.153 61.944 62.100 -0.004 0.000 1.015 293 T CB 2.373 71.234 68.868 -0.011 0.000 1.167 293 T HN -0.032 nan 8.240 nan 0.000 0.526 294 A N 0.869 123.669 122.820 -0.034 0.000 1.908 294 A HA 0.190 4.510 4.320 0.000 0.000 0.218 294 A C 2.571 180.133 177.584 -0.037 0.000 1.181 294 A CA 2.091 54.104 52.037 -0.040 0.000 0.627 294 A CB -1.555 17.425 19.000 -0.033 0.000 0.818 294 A HN 1.332 nan 8.150 nan 0.000 0.445 295 A N -0.125 122.669 122.820 -0.042 0.000 1.933 295 A HA -0.158 4.162 4.320 0.000 0.000 0.218 295 A C 1.742 179.264 177.584 -0.103 0.000 1.175 295 A CA 1.889 53.890 52.037 -0.061 0.000 0.628 295 A CB -0.581 18.385 19.000 -0.056 0.000 0.814 295 A HN 0.451 nan 8.150 nan 0.000 0.444 296 D N 0.103 120.440 120.400 -0.105 0.000 2.144 296 D HA -0.042 4.598 4.640 0.000 0.000 0.199 296 D C 2.131 178.300 176.300 -0.218 0.000 0.984 296 D CA 1.556 55.436 54.000 -0.201 0.000 0.834 296 D CB -0.319 40.424 40.800 -0.094 0.000 0.955 296 D HN 0.437 nan 8.370 nan 0.000 0.465 297 A N 0.258 123.065 122.820 -0.022 0.000 1.970 297 A HA -0.138 4.182 4.320 0.000 0.000 0.216 297 A C 2.093 179.705 177.584 0.048 0.000 1.170 297 A CA 1.228 53.322 52.037 0.094 0.000 0.645 297 A CB -0.369 18.678 19.000 0.080 0.000 0.816 297 A HN 0.093 nan 8.150 nan 0.000 0.447 298 Q N 0.349 120.139 119.800 -0.017 0.000 2.046 298 Q HA -0.020 4.321 4.340 0.000 0.000 0.200 298 Q C 2.042 178.011 176.000 -0.051 0.000 0.975 298 Q CA 2.311 58.103 55.803 -0.018 0.000 0.836 298 Q CB -0.689 28.032 28.738 -0.029 0.000 0.896 298 Q HN 0.507 nan 8.270 nan 0.000 0.428 299 A N -0.742 121.995 122.820 -0.139 0.000 1.933 299 A HA -0.165 4.156 4.320 0.000 0.000 0.218 299 A C 1.840 179.304 177.584 -0.201 0.000 1.175 299 A CA 1.466 53.386 52.037 -0.196 0.000 0.628 299 A CB -0.915 17.911 19.000 -0.289 0.000 0.814 299 A HN 0.518 nan 8.150 nan 0.000 0.444 300 Y N -1.310 118.917 120.300 -0.122 0.000 2.200 300 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 300 Y C 2.425 178.178 175.900 -0.244 0.000 1.137 300 Y CA 1.501 59.446 58.100 -0.259 0.000 1.163 300 Y CB -0.724 37.596 38.460 -0.233 0.000 0.988 300 Y HN 0.365 nan 8.280 nan 0.000 0.518 301 M N -0.343 119.317 119.600 0.101 0.000 2.106 301 M HA -0.171 4.309 4.480 0.000 0.000 0.259 301 M C 1.917 178.279 176.300 0.103 0.000 1.068 301 M CA 1.615 57.005 55.300 0.149 0.000 1.100 301 M CB -0.784 31.881 32.600 0.108 0.000 1.351 301 M HN 0.028 nan 8.290 nan 0.000 0.404 302 V N -1.109 118.826 119.914 0.035 0.000 2.453 302 V HA -0.161 3.959 4.120 0.000 0.000 0.247 302 V C 2.443 178.551 176.094 0.023 0.000 1.048 302 V CA 1.779 64.096 62.300 0.029 0.000 1.049 302 V CB -0.936 30.886 31.823 -0.002 0.000 0.672 302 V HN 0.664 nan 8.190 nan 0.000 0.457 303 S N -1.011 114.673 115.700 -0.026 0.000 2.399 303 S HA -0.193 4.278 4.470 0.000 0.000 0.231 303 S C 1.984 176.594 174.600 0.016 0.000 1.022 303 S CA 1.480 59.654 58.200 -0.043 0.000 0.983 303 S CB -0.327 62.815 63.200 -0.097 0.000 0.803 303 S HN 0.595 nan 8.310 nan 0.000 0.480 304 Y N 1.860 122.184 120.300 0.039 0.000 2.263 304 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 304 Y C 2.640 178.530 175.900 -0.017 0.000 1.130 304 Y CA 0.869 58.976 58.100 0.011 0.000 1.179 304 Y CB -0.918 37.552 38.460 0.017 0.000 0.998 304 Y HN 0.394 nan 8.280 nan 0.000 0.532 305 Q N -0.151 119.741 119.800 0.154 0.000 2.020 305 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 305 Q C 2.325 178.365 176.000 0.068 0.000 0.982 305 Q CA 1.899 57.740 55.803 0.062 0.000 0.838 305 Q CB -0.334 28.459 28.738 0.091 0.000 0.899 305 Q HN 0.545 nan 8.270 nan 0.000 0.423 306 Q N 0.339 120.207 119.800 0.113 0.000 2.045 306 Q HA -0.249 4.092 4.340 0.000 0.000 0.206 306 Q C 2.030 178.057 176.000 0.045 0.000 0.991 306 Q CA 1.715 57.584 55.803 0.109 0.000 0.851 306 Q CB -0.240 28.526 28.738 0.047 0.000 0.911 306 Q HN 0.389 nan 8.270 nan 0.000 0.418 307 A N 0.633 123.465 122.820 0.019 0.000 1.908 307 A HA -0.177 4.143 4.320 0.000 0.000 0.218 307 A C 2.015 179.552 177.584 -0.079 0.000 1.181 307 A CA 1.520 53.541 52.037 -0.026 0.000 0.627 307 A CB -0.669 18.353 19.000 0.037 0.000 0.818 307 A HN 0.529 nan 8.150 nan 0.000 0.445 308 I N -1.362 119.155 120.570 -0.088 0.000 2.315 308 I HA -0.211 3.959 4.170 0.000 0.000 0.248 308 I C 2.458 178.337 176.117 -0.395 0.000 1.117 308 I CA 1.013 62.203 61.300 -0.184 0.000 1.404 308 I CB -0.462 37.449 38.000 -0.149 0.000 1.071 308 I HN 0.394 nan 8.210 nan 0.000 0.419 309 H N 0.697 119.629 119.070 -0.230 0.000 2.290 309 H HA -0.127 4.429 4.556 0.000 0.000 0.298 309 H C 2.365 177.440 175.328 -0.422 0.000 1.087 309 H CA 1.798 57.636 56.048 -0.350 0.000 1.291 309 H CB -0.356 29.364 29.762 -0.070 0.000 1.369 309 H HN 0.355 nan 8.280 nan 0.000 0.492 310 A N 0.736 123.472 122.820 -0.139 0.000 1.902 310 A HA -0.105 4.215 4.320 0.000 0.000 0.217 310 A C 2.705 180.152 177.584 -0.228 0.000 1.181 310 A CA 1.357 53.294 52.037 -0.167 0.000 0.623 310 A CB -0.724 18.186 19.000 -0.150 0.000 0.818 310 A HN 0.285 nan 8.150 nan 0.000 0.443 311 I N -0.388 120.034 120.570 -0.247 0.000 2.286 311 I HA -0.130 4.041 4.170 0.000 0.000 0.245 311 I C 2.651 178.654 176.117 -0.189 0.000 1.104 311 I CA 1.148 62.335 61.300 -0.187 0.000 1.397 311 I CB -0.459 37.489 38.000 -0.087 0.000 1.072 311 I HN 0.362 nan 8.210 nan 0.000 0.417 312 G N 0.457 109.016 108.800 -0.401 0.000 2.422 312 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 312 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 312 G C 1.745 176.489 174.900 -0.261 0.000 1.140 312 G CA 0.498 45.317 45.100 -0.469 0.000 0.775 312 G HN 0.288 nan 8.290 nan 0.000 0.545 313 K N 0.278 120.494 120.400 -0.306 0.000 2.116 313 K HA 0.207 4.527 4.320 0.000 0.000 0.203 313 K C 2.870 179.456 176.600 -0.024 0.000 1.052 313 K CA 0.805 57.063 56.287 -0.049 0.000 0.952 313 K CB -0.085 32.392 32.500 -0.038 0.000 0.729 313 K HN 0.234 nan 8.250 nan 0.000 0.446 314 A N 0.579 123.359 122.820 -0.066 0.000 1.968 314 A HA -0.138 4.182 4.320 0.000 0.000 0.217 314 A C 2.124 179.715 177.584 0.012 0.000 1.169 314 A CA 1.773 53.789 52.037 -0.034 0.000 0.638 314 A CB -0.559 18.401 19.000 -0.068 0.000 0.812 314 A HN 0.260 nan 8.150 nan 0.000 0.446 315 S N -0.011 115.702 115.700 0.021 0.000 2.356 315 S HA -0.244 4.226 4.470 0.000 0.000 0.223 315 S C 1.142 175.788 174.600 0.078 0.000 1.032 315 S CA 1.419 59.659 58.200 0.067 0.000 1.005 315 S CB -0.576 62.676 63.200 0.086 0.000 0.867 315 S HN 0.737 nan 8.310 nan 0.000 0.449 316 N N -0.162 118.592 118.700 0.089 0.000 2.740 316 N HA -0.210 4.531 4.740 0.000 0.000 0.248 316 N C 0.580 176.142 175.510 0.087 0.000 1.062 316 N CA 0.628 53.732 53.050 0.090 0.000 0.704 316 N CB -1.516 37.009 38.487 0.063 0.000 0.968 316 N HN 0.881 nan 8.380 nan 0.000 0.547 317 G N -0.399 108.463 108.800 0.104 0.000 2.175 317 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 317 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 317 G C 0.767 175.719 174.900 0.087 0.000 0.982 317 G CA 0.545 45.700 45.100 0.092 0.000 0.641 317 G HN 0.559 nan 8.290 nan 0.000 0.527 318 R N 0.684 121.237 120.500 0.087 0.000 2.193 318 R HA 0.299 4.639 4.340 0.000 0.000 0.229 318 R C 1.816 178.169 176.300 0.089 0.000 1.110 318 R CA 1.272 57.422 56.100 0.084 0.000 0.988 318 R CB -0.274 30.078 30.300 0.087 0.000 0.871 318 R HN 1.672 nan 8.270 nan 0.000 0.458 319 G N 0.334 109.190 108.800 0.093 0.000 2.728 319 G HA2 -0.260 3.700 3.960 0.000 0.000 0.294 319 G HA3 -0.260 3.700 3.960 0.000 0.000 0.294 319 G C 0.531 175.442 174.900 0.018 0.000 1.342 319 G CA -0.190 44.958 45.100 0.080 0.000 0.866 319 G HN 0.286 nan 8.290 nan 0.000 0.534 320 I N -2.924 117.572 120.570 -0.123 0.000 2.676 320 I HA 0.119 4.289 4.170 0.000 0.000 0.259 320 I C 2.116 178.015 176.117 -0.365 0.000 1.194 320 I CA 1.296 62.419 61.300 -0.294 0.000 1.473 320 I CB -0.305 37.355 38.000 -0.567 0.000 1.096 320 I HN 0.513 nan 8.210 nan 0.000 0.443 321 Y N 1.650 121.880 120.300 -0.117 0.000 2.205 321 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 321 Y C 2.726 178.610 175.900 -0.027 0.000 1.119 321 Y CA 0.843 58.854 58.100 -0.147 0.000 1.117 321 Y CB -0.095 38.221 38.460 -0.241 0.000 1.037 321 Y HN 0.027 nan 8.280 nan 0.000 0.510 322 E N 0.329 120.620 120.200 0.151 0.000 2.122 322 E HA 0.046 4.396 4.350 0.000 0.000 0.190 322 E C 1.152 177.819 176.600 0.113 0.000 0.977 322 E CA 0.626 57.098 56.400 0.120 0.000 0.820 322 E CB -0.367 29.395 29.700 0.102 0.000 0.770 322 E HN 0.327 nan 8.360 nan 0.000 0.462 323 G N 3.180 112.040 108.800 0.099 0.000 2.537 323 G HA2 0.275 4.235 3.960 0.000 0.000 0.273 323 G HA3 0.275 4.235 3.960 0.000 0.000 0.273 323 G C -2.402 172.568 174.900 0.117 0.000 1.189 323 G CA -0.978 44.187 45.100 0.108 0.000 0.881 323 G HN -0.085 nan 8.290 nan 0.000 0.535 324 P HA 0.276 nan 4.420 nan 0.000 0.272 324 P C 0.239 177.624 177.300 0.142 0.000 1.230 324 P CA 0.051 63.261 63.100 0.184 0.000 0.788 324 P CB 1.499 33.379 31.700 0.301 0.000 0.949 325 G N 0.607 109.481 108.800 0.123 0.000 3.140 325 G HA2 0.666 4.626 3.960 0.000 0.000 0.271 325 G HA3 0.666 4.626 3.960 0.000 0.000 0.271 325 G C -1.516 173.454 174.900 0.116 0.000 1.370 325 G CA -0.786 44.374 45.100 0.102 0.000 1.014 325 G HN 0.565 nan 8.290 nan 0.000 0.541 326 I N -0.498 120.118 120.570 0.077 0.000 2.740 326 I HA 0.623 4.793 4.170 0.000 0.000 0.303 326 I C -0.615 175.505 176.117 0.004 0.000 1.044 326 I CA -0.725 60.607 61.300 0.053 0.000 1.064 326 I CB 2.305 40.327 38.000 0.037 0.000 1.249 326 I HN 0.402 nan 8.210 nan 0.000 0.433 327 S N 6.853 122.541 115.700 -0.020 0.000 2.482 327 S HA 0.661 5.131 4.470 0.000 0.000 0.303 327 S C -0.651 173.904 174.600 -0.075 0.000 1.091 327 S CA -0.570 57.630 58.200 -0.000 0.000 1.057 327 S CB 1.431 64.698 63.200 0.112 0.000 1.031 327 S HN 0.497 nan 8.310 nan 0.000 0.485 328 I N -0.430 120.051 120.570 -0.148 0.000 2.785 328 I HA 0.667 4.837 4.170 0.000 0.000 0.302 328 I C -1.107 174.959 176.117 -0.084 0.000 1.069 328 I CA -1.014 60.085 61.300 -0.336 0.000 1.045 328 I CB 1.900 39.477 38.000 -0.706 0.000 1.236 328 I HN 0.280 nan 8.210 nan 0.000 0.429 329 K N 4.604 125.020 120.400 0.027 0.000 2.293 329 K HA 0.458 4.778 4.320 0.000 0.000 0.267 329 K C 0.480 177.054 176.600 -0.044 0.000 1.010 329 K CA -0.637 55.670 56.287 0.032 0.000 0.875 329 K CB 2.337 34.888 32.500 0.086 0.000 1.106 329 K HN 0.665 nan 8.250 nan 0.000 0.450 330 L N 1.327 122.457 121.223 -0.154 0.000 2.127 330 L HA -0.250 4.090 4.340 0.000 0.000 0.211 330 L C 2.342 178.847 176.870 -0.609 0.000 1.089 330 L CA 1.482 56.109 54.840 -0.355 0.000 0.757 330 L CB -0.529 41.270 42.059 -0.433 0.000 0.899 330 L HN 0.709 nan 8.230 nan 0.000 0.434 331 S N 0.094 115.505 115.700 -0.482 0.000 2.419 331 S HA -0.129 4.341 4.470 0.000 0.000 0.233 331 S C 2.058 176.634 174.600 -0.040 0.000 1.016 331 S CA 0.784 58.856 58.200 -0.212 0.000 0.974 331 S CB -0.288 63.000 63.200 0.147 0.000 0.786 331 S HN 0.361 nan 8.310 nan 0.000 0.492 332 A N 1.016 123.797 122.820 -0.065 0.000 2.119 332 A HA 0.381 4.701 4.320 0.000 0.000 0.217 332 A C 2.063 179.738 177.584 0.152 0.000 1.153 332 A CA 0.677 52.670 52.037 -0.073 0.000 0.692 332 A CB -0.473 18.329 19.000 -0.329 0.000 0.799 332 A HN 0.575 nan 8.150 nan 0.000 0.458 333 L N -1.999 119.287 121.223 0.105 0.000 2.554 333 L HA 0.204 4.544 4.340 0.000 0.000 0.225 333 L C 0.549 177.522 176.870 0.172 0.000 1.104 333 L CA 0.039 54.968 54.840 0.149 0.000 0.866 333 L CB 0.104 42.227 42.059 0.105 0.000 1.047 333 L HN 0.513 nan 8.230 nan 0.000 0.468 334 H N 0.341 119.439 119.070 0.047 0.000 2.759 334 H HA 0.359 4.915 4.556 0.000 0.000 0.354 334 H C -2.672 172.739 175.328 0.138 0.000 1.074 334 H CA -2.107 53.997 56.048 0.094 0.000 1.226 334 H CB 2.247 32.084 29.762 0.125 0.000 1.648 334 H HN -0.274 nan 8.280 nan 0.000 0.529 335 P HA 0.067 nan 4.420 nan 0.000 0.267 335 P C -0.415 176.896 177.300 0.019 0.000 1.205 335 P CA 0.025 63.077 63.100 -0.079 0.000 0.765 335 P CB 0.546 32.162 31.700 -0.140 0.000 0.828 336 R N 1.096 121.667 120.500 0.118 0.000 3.422 336 R HA -0.248 4.093 4.340 0.000 0.000 0.267 336 R C 0.828 177.278 176.300 0.249 0.000 1.074 336 R CA 0.424 56.613 56.100 0.150 0.000 0.718 336 R CB -3.127 27.228 30.300 0.091 0.000 1.157 336 R HN 0.597 nan 8.270 nan 0.000 0.440 337 Y N 1.705 122.115 120.300 0.183 0.000 2.132 337 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 337 Y C 2.384 178.359 175.900 0.124 0.000 1.193 337 Y CA 2.461 60.684 58.100 0.205 0.000 1.157 337 Y CB -0.411 38.147 38.460 0.163 0.000 0.966 337 Y HN 0.438 nan 8.280 nan 0.000 0.511 338 S N -0.269 115.477 115.700 0.076 0.000 2.402 338 S HA -0.229 4.241 4.470 0.000 0.000 0.233 338 S C 1.819 176.368 174.600 -0.085 0.000 1.030 338 S CA 1.660 59.825 58.200 -0.058 0.000 1.003 338 S CB -0.415 62.803 63.200 0.029 0.000 0.813 338 S HN 0.607 nan 8.310 nan 0.000 0.477 339 R N 0.830 121.322 120.500 -0.013 0.000 2.508 339 R HA 0.475 4.815 4.340 0.000 0.000 0.300 339 R C 0.286 176.598 176.300 0.021 0.000 0.970 339 R CA 0.261 56.357 56.100 -0.005 0.000 1.102 339 R CB 0.571 30.883 30.300 0.020 0.000 1.246 339 R HN 0.449 nan 8.270 nan 0.000 0.539 340 A N 1.544 124.389 122.820 0.043 0.000 2.462 340 A HA 0.077 4.397 4.320 0.000 0.000 0.243 340 A C 0.249 177.857 177.584 0.040 0.000 1.076 340 A CA 0.138 52.241 52.037 0.111 0.000 0.773 340 A CB 0.400 19.541 19.000 0.236 0.000 1.010 340 A HN 0.113 nan 8.150 nan 0.000 0.493 341 Q N 0.386 120.230 119.800 0.072 0.000 2.260 341 Q HA 0.125 4.465 4.340 0.000 0.000 0.238 341 Q C 0.584 176.634 176.000 0.083 0.000 0.948 341 Q CA -0.366 55.483 55.803 0.077 0.000 0.895 341 Q CB 0.811 29.602 28.738 0.087 0.000 1.218 341 Q HN 0.867 nan 8.270 nan 0.000 0.470 342 Y N 2.362 122.657 120.300 -0.009 0.000 2.102 342 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 342 Y C 1.332 177.230 175.900 -0.003 0.000 1.178 342 Y CA 2.413 60.506 58.100 -0.011 0.000 1.146 342 Y CB 0.276 38.727 38.460 -0.014 0.000 0.968 342 Y HN 0.654 nan 8.280 nan 0.000 0.504 343 D N -0.470 119.999 120.400 0.115 0.000 2.149 343 D HA -0.117 4.523 4.640 0.000 0.000 0.201 343 D C 2.218 178.500 176.300 -0.029 0.000 0.972 343 D CA 0.917 54.936 54.000 0.033 0.000 0.835 343 D CB -0.176 40.700 40.800 0.127 0.000 0.966 343 D HN 0.363 nan 8.370 nan 0.000 0.476 344 R N 0.630 121.143 120.500 0.021 0.000 2.115 344 R HA -0.032 4.308 4.340 0.000 0.000 0.230 344 R C 2.309 178.597 176.300 -0.021 0.000 1.111 344 R CA 0.324 56.468 56.100 0.073 0.000 0.976 344 R CB -0.507 29.901 30.300 0.179 0.000 0.870 344 R HN 0.147 nan 8.270 nan 0.000 0.445 345 V N 1.054 120.851 119.914 -0.194 0.000 2.323 345 V HA -0.222 3.898 4.120 0.000 0.000 0.244 345 V C 2.448 178.441 176.094 -0.168 0.000 1.041 345 V CA 1.368 63.465 62.300 -0.339 0.000 1.025 345 V CB -0.333 31.340 31.823 -0.250 0.000 0.656 345 V HN 0.163 nan 8.190 nan 0.000 0.451 346 M N -0.452 119.007 119.600 -0.235 0.000 2.159 346 M HA -0.161 4.319 4.480 0.000 0.000 0.263 346 M C 2.079 178.366 176.300 -0.021 0.000 1.063 346 M CA 1.481 56.673 55.300 -0.181 0.000 1.110 346 M CB -1.218 31.136 32.600 -0.410 0.000 1.374 346 M HN 0.435 nan 8.290 nan 0.000 0.411 347 E N -0.461 119.730 120.200 -0.014 0.000 2.072 347 E HA -0.149 4.201 4.350 0.000 0.000 0.190 347 E C 1.771 178.426 176.600 0.092 0.000 0.982 347 E CA 1.061 57.489 56.400 0.047 0.000 0.803 347 E CB 0.237 29.968 29.700 0.052 0.000 0.755 347 E HN 0.591 nan 8.360 nan 0.000 0.453 348 E N -0.143 120.127 120.200 0.117 0.000 2.288 348 E HA 0.073 4.424 4.350 0.000 0.000 0.200 348 E C 2.061 178.762 176.600 0.169 0.000 0.880 348 E CA -0.156 56.345 56.400 0.169 0.000 0.971 348 E CB 0.125 29.993 29.700 0.280 0.000 0.954 348 E HN 0.064 nan 8.360 nan 0.000 0.489 349 L N 0.702 122.013 121.223 0.148 0.000 2.005 349 L HA -0.166 4.174 4.340 0.000 0.000 0.207 349 L C 2.531 179.439 176.870 0.064 0.000 1.072 349 L CA 1.371 56.272 54.840 0.102 0.000 0.744 349 L CB -0.237 41.820 42.059 -0.004 0.000 0.895 349 L HN 0.192 nan 8.230 nan 0.000 0.433 350 Y N 1.216 121.509 120.300 -0.012 0.000 2.069 350 Y HA -0.254 4.296 4.550 0.000 0.000 0.278 350 Y C -0.608 175.301 175.900 0.015 0.000 1.175 350 Y CA 2.244 60.341 58.100 -0.005 0.000 1.134 350 Y CB -1.474 36.970 38.460 -0.027 0.000 0.965 350 Y HN 0.220 nan 8.280 nan 0.000 0.498 351 P HA -0.166 nan 4.420 nan 0.000 0.218 351 P C 1.089 178.304 177.300 -0.142 0.000 1.148 351 P CA 2.155 65.190 63.100 -0.107 0.000 0.822 351 P CB -0.088 31.630 31.700 0.029 0.000 0.784 352 R N -1.226 119.225 120.500 -0.081 0.000 2.090 352 R HA -0.053 4.287 4.340 0.000 0.000 0.228 352 R C 2.205 178.442 176.300 -0.104 0.000 1.110 352 R CA 0.774 56.843 56.100 -0.052 0.000 0.973 352 R CB -1.175 29.137 30.300 0.019 0.000 0.869 352 R HN 0.155 nan 8.270 nan 0.000 0.440 353 L N 1.843 122.965 121.223 -0.168 0.000 1.994 353 L HA -0.190 4.151 4.340 0.000 0.000 0.208 353 L C 2.255 178.980 176.870 -0.240 0.000 1.071 353 L CA 1.909 56.640 54.840 -0.182 0.000 0.745 353 L CB -0.538 41.417 42.059 -0.173 0.000 0.892 353 L HN -0.000 nan 8.230 nan 0.000 0.431 354 K N -1.081 119.050 120.400 -0.448 0.000 2.044 354 K HA -0.249 4.071 4.320 0.000 0.000 0.210 354 K C 2.336 178.826 176.600 -0.182 0.000 1.049 354 K CA 1.977 58.045 56.287 -0.365 0.000 0.927 354 K CB -0.480 31.720 32.500 -0.500 0.000 0.713 354 K HN 0.452 nan 8.250 nan 0.000 0.443 355 S N 0.345 115.953 115.700 -0.153 0.000 2.355 355 S HA -0.082 4.389 4.470 0.000 0.000 0.222 355 S C 1.972 176.524 174.600 -0.081 0.000 1.031 355 S CA 1.155 59.300 58.200 -0.091 0.000 0.993 355 S CB -0.292 62.873 63.200 -0.058 0.000 0.859 355 S HN 0.395 nan 8.310 nan 0.000 0.453 356 L N 0.774 121.951 121.223 -0.077 0.000 2.083 356 L HA -0.088 4.252 4.340 0.000 0.000 0.209 356 L C 2.770 179.595 176.870 -0.075 0.000 1.083 356 L CA 1.573 56.372 54.840 -0.068 0.000 0.752 356 L CB -0.994 41.020 42.059 -0.075 0.000 0.899 356 L HN 0.360 nan 8.230 nan 0.000 0.433 357 T N 0.018 114.526 114.554 -0.076 0.000 2.812 357 T HA -0.083 4.268 4.350 0.000 0.000 0.264 357 T C 2.000 176.611 174.700 -0.148 0.000 1.042 357 T CA 0.917 62.989 62.100 -0.047 0.000 1.140 357 T CB -0.165 68.705 68.868 0.004 0.000 0.870 357 T HN 0.169 nan 8.240 nan 0.000 0.445 358 L N 0.432 121.563 121.223 -0.154 0.000 2.042 358 L HA -0.107 4.233 4.340 0.000 0.000 0.210 358 L C 2.490 179.220 176.870 -0.232 0.000 1.076 358 L CA 0.971 55.686 54.840 -0.208 0.000 0.749 358 L CB -0.605 41.370 42.059 -0.141 0.000 0.893 358 L HN 0.226 nan 8.230 nan 0.000 0.432 359 L N 0.205 121.335 121.223 -0.155 0.000 2.012 359 L HA -0.180 4.161 4.340 0.000 0.000 0.210 359 L C 2.678 179.501 176.870 -0.078 0.000 1.073 359 L CA 2.062 56.831 54.840 -0.119 0.000 0.748 359 L CB -0.704 41.297 42.059 -0.098 0.000 0.891 359 L HN 0.166 nan 8.230 nan 0.000 0.431 360 A N -0.735 122.036 122.820 -0.082 0.000 1.940 360 A HA -0.243 4.077 4.320 0.000 0.000 0.219 360 A C 2.519 180.003 177.584 -0.165 0.000 1.176 360 A CA 1.736 53.772 52.037 -0.001 0.000 0.631 360 A CB -0.674 18.382 19.000 0.093 0.000 0.814 360 A HN 0.463 nan 8.150 nan 0.000 0.446 361 R N -0.220 119.899 120.500 -0.634 0.000 2.115 361 R HA -0.114 4.226 4.340 0.000 0.000 0.230 361 R C 2.084 178.013 176.300 -0.618 0.000 1.111 361 R CA 1.647 56.998 56.100 -1.249 0.000 0.976 361 R CB -0.350 29.033 30.300 -1.528 0.000 0.870 361 R HN 0.733 nan 8.270 nan 0.000 0.445 362 Q N -1.010 118.549 119.800 -0.401 0.000 2.124 362 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 362 Q C 1.166 176.966 176.000 -0.334 0.000 0.977 362 Q CA 1.622 57.207 55.803 -0.363 0.000 0.850 362 Q CB -0.007 28.481 28.738 -0.417 0.000 0.901 362 Q HN 0.470 nan 8.270 nan 0.000 0.429 363 Y N -0.043 120.194 120.300 -0.105 0.000 2.466 363 Y HA 0.007 4.557 4.550 0.000 0.000 0.272 363 Y C 0.013 175.929 175.900 0.027 0.000 1.169 363 Y CA -0.049 58.035 58.100 -0.026 0.000 1.285 363 Y CB 0.520 38.972 38.460 -0.014 0.000 1.078 363 Y HN 0.067 nan 8.280 nan 0.000 0.523 364 D N 1.464 121.952 120.400 0.147 0.000 2.697 364 D HA -0.212 4.428 4.640 0.000 0.000 0.235 364 D C -0.555 175.940 176.300 0.325 0.000 1.167 364 D CA 0.714 54.901 54.000 0.312 0.000 0.656 364 D CB -1.169 39.780 40.800 0.248 0.000 1.025 364 D HN 0.561 nan 8.370 nan 0.000 0.419 365 I N -2.828 117.952 120.570 0.351 0.000 2.693 365 I HA 0.771 4.941 4.170 0.000 0.000 0.303 365 I C 1.044 177.334 176.117 0.289 0.000 1.025 365 I CA -0.907 60.539 61.300 0.243 0.000 1.086 365 I CB 2.033 40.130 38.000 0.162 0.000 1.268 365 I HN 0.039 nan 8.210 nan 0.000 0.440 366 G N 4.634 113.495 108.800 0.102 0.000 2.441 366 G HA2 0.413 4.373 3.960 0.000 0.000 0.243 366 G HA3 0.413 4.373 3.960 0.000 0.000 0.243 366 G C -0.784 174.174 174.900 0.096 0.000 1.281 366 G CA -0.410 44.704 45.100 0.023 0.000 0.854 366 G HN 0.770 nan 8.290 nan 0.000 0.560 367 I N 2.439 123.072 120.570 0.106 0.000 2.439 367 I HA 0.280 4.450 4.170 0.000 0.000 0.283 367 I C -0.745 175.406 176.117 0.056 0.000 1.023 367 I CA -0.950 60.401 61.300 0.085 0.000 1.100 367 I CB 1.239 39.309 38.000 0.117 0.000 1.238 367 I HN 0.469 nan 8.210 nan 0.000 0.445 368 N N 8.296 127.018 118.700 0.035 0.000 2.421 368 N HA 0.411 5.152 4.740 0.000 0.000 0.285 368 N C -1.104 174.421 175.510 0.026 0.000 1.027 368 N CA -0.492 52.586 53.050 0.047 0.000 0.918 368 N CB 1.616 40.139 38.487 0.059 0.000 1.152 368 N HN 0.574 nan 8.380 nan 0.000 0.485 369 I N 2.715 123.312 120.570 0.045 0.000 2.291 369 I HA 0.086 4.256 4.170 0.000 0.000 0.292 369 I C -0.047 176.011 176.117 -0.098 0.000 1.064 369 I CA -0.663 60.639 61.300 0.003 0.000 1.269 369 I CB 0.559 38.634 38.000 0.126 0.000 1.418 369 I HN 0.328 nan 8.210 nan 0.000 0.485 370 D N 5.311 125.688 120.400 -0.037 0.000 2.399 370 D HA 0.278 4.918 4.640 0.000 0.000 0.241 370 D C 0.183 176.434 176.300 -0.083 0.000 1.133 370 D CA 0.173 54.161 54.000 -0.019 0.000 0.890 370 D CB 1.195 42.055 40.800 0.100 0.000 1.201 370 D HN 0.572 nan 8.370 nan 0.000 0.432 371 A N 2.324 125.087 122.820 -0.094 0.000 2.309 371 A HA 0.426 4.746 4.320 0.000 0.000 0.298 371 A C 0.445 178.040 177.584 0.018 0.000 1.165 371 A CA -0.392 51.591 52.037 -0.090 0.000 0.821 371 A CB 0.745 19.676 19.000 -0.116 0.000 1.102 371 A HN 0.566 nan 8.150 nan 0.000 0.500 372 E N 0.420 120.573 120.200 -0.078 0.000 3.846 372 E HA 0.210 4.560 4.350 0.000 0.000 0.262 372 E C -0.356 175.893 176.600 -0.585 0.000 0.786 372 E CA -0.817 55.357 56.400 -0.376 0.000 1.620 372 E CB 0.001 29.625 29.700 -0.127 0.000 1.928 372 E HN 0.846 nan 8.360 nan 0.000 0.410 373 E N 1.373 121.268 120.200 -0.508 0.000 2.390 373 E HA 0.003 4.353 4.350 0.000 0.000 0.261 373 E C 0.610 177.136 176.600 -0.124 0.000 1.076 373 E CA 0.304 56.509 56.400 -0.325 0.000 0.905 373 E CB 1.238 30.821 29.700 -0.196 0.000 0.984 373 E HN 0.445 nan 8.360 nan 0.000 0.427 374 S N 1.426 117.098 115.700 -0.047 0.000 2.423 374 S HA -0.186 4.285 4.470 0.000 0.000 0.231 374 S C 1.109 175.721 174.600 0.019 0.000 1.014 374 S CA 1.087 59.295 58.200 0.013 0.000 0.965 374 S CB -0.289 62.950 63.200 0.065 0.000 0.785 374 S HN 0.695 nan 8.310 nan 0.000 0.495 375 D N 0.918 121.332 120.400 0.024 0.000 2.363 375 D HA -0.055 4.585 4.640 0.000 0.000 0.226 375 D C 1.556 177.831 176.300 -0.042 0.000 1.020 375 D CA 0.233 54.258 54.000 0.042 0.000 0.892 375 D CB -0.264 40.551 40.800 0.025 0.000 0.900 375 D HN 0.263 nan 8.370 nan 0.000 0.531 376 R N -0.181 120.276 120.500 -0.072 0.000 2.334 376 R HA 0.169 4.509 4.340 0.000 0.000 0.216 376 R C 1.874 178.177 176.300 0.006 0.000 0.905 376 R CA -0.239 55.806 56.100 -0.090 0.000 1.064 376 R CB -0.524 29.713 30.300 -0.105 0.000 1.046 376 R HN 0.215 nan 8.270 nan 0.000 0.508 377 L N 1.885 123.102 121.223 -0.010 0.000 2.013 377 L HA -0.174 4.166 4.340 0.000 0.000 0.212 377 L C 2.001 178.887 176.870 0.026 0.000 1.073 377 L CA 1.975 56.827 54.840 0.021 0.000 0.753 377 L CB -0.251 41.782 42.059 -0.043 0.000 0.890 377 L HN 0.011 nan 8.230 nan 0.000 0.432 378 E N -0.422 119.751 120.200 -0.045 0.000 2.058 378 E HA -0.250 4.100 4.350 0.000 0.000 0.194 378 E C 2.255 178.868 176.600 0.021 0.000 0.997 378 E CA 1.786 58.156 56.400 -0.050 0.000 0.801 378 E CB -0.482 29.178 29.700 -0.067 0.000 0.746 378 E HN 0.577 nan 8.360 nan 0.000 0.450 379 I N 1.310 121.913 120.570 0.054 0.000 2.394 379 I HA -0.231 3.939 4.170 0.000 0.000 0.251 379 I C 2.391 178.604 176.117 0.160 0.000 1.136 379 I CA 1.419 62.785 61.300 0.109 0.000 1.425 379 I CB -0.313 37.736 38.000 0.083 0.000 1.079 379 I HN 0.021 nan 8.210 nan 0.000 0.425 380 S N 0.244 116.068 115.700 0.206 0.000 2.382 380 S HA -0.173 4.297 4.470 0.000 0.000 0.228 380 S C 2.035 176.797 174.600 0.270 0.000 1.027 380 S CA 1.369 59.749 58.200 0.300 0.000 0.991 380 S CB -1.053 62.368 63.200 0.368 0.000 0.823 380 S HN 0.519 nan 8.310 nan 0.000 0.469 381 L N 1.237 122.553 121.223 0.156 0.000 2.093 381 L HA -0.066 4.274 4.340 0.000 0.000 0.208 381 L C 2.379 179.259 176.870 0.018 0.000 1.085 381 L CA 1.401 56.239 54.840 -0.004 0.000 0.755 381 L CB -0.681 41.265 42.059 -0.188 0.000 0.904 381 L HN 0.251 nan 8.230 nan 0.000 0.435 382 D N 0.247 120.681 120.400 0.056 0.000 2.117 382 D HA -0.148 4.493 4.640 0.000 0.000 0.197 382 D C 2.383 178.736 176.300 0.089 0.000 0.987 382 D CA 1.168 55.223 54.000 0.092 0.000 0.829 382 D CB -0.118 40.790 40.800 0.180 0.000 0.961 382 D HN 0.251 nan 8.370 nan 0.000 0.460 383 L N 0.390 121.687 121.223 0.124 0.000 2.056 383 L HA -0.092 4.248 4.340 0.000 0.000 0.207 383 L C 2.558 179.562 176.870 0.223 0.000 1.078 383 L CA 0.520 55.475 54.840 0.191 0.000 0.749 383 L CB -0.246 41.953 42.059 0.234 0.000 0.901 383 L HN 0.087 nan 8.230 nan 0.000 0.433 384 L N 0.026 121.343 121.223 0.157 0.000 2.017 384 L HA -0.264 4.076 4.340 0.000 0.000 0.208 384 L C 2.595 179.537 176.870 0.121 0.000 1.073 384 L CA 1.828 56.719 54.840 0.085 0.000 0.745 384 L CB -0.200 41.756 42.059 -0.171 0.000 0.894 384 L HN 0.349 nan 8.230 nan 0.000 0.432 385 E N 0.645 120.940 120.200 0.158 0.000 2.049 385 E HA -0.327 4.023 4.350 0.000 0.000 0.198 385 E C 2.201 178.973 176.600 0.286 0.000 1.007 385 E CA 2.181 58.728 56.400 0.246 0.000 0.809 385 E CB -0.193 29.646 29.700 0.232 0.000 0.749 385 E HN 0.307 nan 8.360 nan 0.000 0.450 386 K N -0.550 119.943 120.400 0.154 0.000 2.057 386 K HA -0.144 4.176 4.320 0.000 0.000 0.207 386 K C 2.199 178.950 176.600 0.251 0.000 1.049 386 K CA 1.239 57.571 56.287 0.075 0.000 0.931 386 K CB -0.310 31.983 32.500 -0.344 0.000 0.714 386 K HN 0.218 nan 8.250 nan 0.000 0.440 387 L N 1.086 122.517 121.223 0.346 0.000 2.079 387 L HA -0.215 4.125 4.340 0.000 0.000 0.210 387 L C 1.979 178.967 176.870 0.198 0.000 1.081 387 L CA 1.687 56.741 54.840 0.357 0.000 0.752 387 L CB -0.551 41.678 42.059 0.283 0.000 0.896 387 L HN 0.296 nan 8.230 nan 0.000 0.433 388 C N -1.112 118.260 119.300 0.121 0.000 2.456 388 C HA -0.028 4.432 4.460 0.000 0.000 0.279 388 C C 1.990 176.821 174.990 -0.266 0.000 1.427 388 C CA 0.235 59.200 59.018 -0.088 0.000 1.778 388 C CB -1.478 26.141 27.740 -0.202 0.000 1.842 388 C HN 0.503 nan 8.230 nan 0.000 0.531 389 F N 0.322 120.310 119.950 0.063 0.000 2.641 389 F HA 0.203 4.730 4.527 0.000 0.000 0.302 389 F C 0.929 176.766 175.800 0.061 0.000 1.098 389 F CA 0.042 58.071 58.000 0.048 0.000 1.318 389 F CB -0.102 38.915 39.000 0.028 0.000 1.035 389 F HN 0.071 nan 8.300 nan 0.000 0.551 390 E N 1.678 121.992 120.200 0.191 0.000 2.366 390 E HA 0.017 4.367 4.350 0.000 0.000 0.266 390 E C -1.585 175.073 176.600 0.097 0.000 1.015 390 E CA -1.342 55.148 56.400 0.150 0.000 0.906 390 E CB 0.674 30.459 29.700 0.141 0.000 0.979 390 E HN 0.118 nan 8.360 nan 0.000 0.443 391 P HA -0.156 nan 4.420 nan 0.000 0.216 391 P C 0.680 178.000 177.300 0.033 0.000 1.150 391 P CA 1.220 64.355 63.100 0.058 0.000 0.837 391 P CB 0.317 32.048 31.700 0.051 0.000 0.786 392 E N -1.042 119.171 120.200 0.021 0.000 2.409 392 E HA -0.037 4.313 4.350 0.000 0.000 0.198 392 E C 1.282 177.865 176.600 -0.029 0.000 1.024 392 E CA 0.532 56.923 56.400 -0.016 0.000 0.861 392 E CB -0.337 29.341 29.700 -0.036 0.000 0.788 392 E HN 0.300 nan 8.360 nan 0.000 0.521 393 L N 0.125 121.359 121.223 0.019 0.000 2.728 393 L HA 0.295 4.635 4.340 0.000 0.000 0.238 393 L C 0.633 177.568 176.870 0.108 0.000 1.143 393 L CA -0.674 54.210 54.840 0.073 0.000 0.937 393 L CB 0.287 42.414 42.059 0.114 0.000 1.225 393 L HN -0.039 nan 8.230 nan 0.000 0.507 394 A N 0.240 123.096 122.820 0.059 0.000 2.540 394 A HA 0.392 4.712 4.320 0.000 0.000 0.239 394 A C 1.495 179.124 177.584 0.075 0.000 1.061 394 A CA 0.846 52.910 52.037 0.045 0.000 0.758 394 A CB -0.127 18.891 19.000 0.031 0.000 0.991 394 A HN 0.602 nan 8.150 nan 0.000 0.502 395 G N 0.230 109.066 108.800 0.060 0.000 2.184 395 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 395 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 395 G C -0.029 174.953 174.900 0.137 0.000 0.975 395 G CA 0.749 45.892 45.100 0.072 0.000 0.642 395 G HN 1.474 nan 8.290 nan 0.000 0.536 396 W N 1.190 122.462 121.300 -0.046 0.000 2.478 396 W HA 0.757 5.417 4.660 0.000 0.000 0.318 396 W C 0.079 176.563 176.519 -0.060 0.000 1.062 396 W CA -1.141 56.175 57.345 -0.049 0.000 1.210 396 W CB 0.995 30.427 29.460 -0.046 0.000 1.325 396 W HN -0.068 nan 8.180 nan 0.000 0.496 397 N N 3.298 121.581 118.700 -0.694 0.000 2.328 397 N HA 0.127 4.867 4.740 0.000 0.000 0.247 397 N C 1.110 176.068 175.510 -0.921 0.000 1.165 397 N CA 0.220 52.919 53.050 -0.585 0.000 0.873 397 N CB 1.055 39.329 38.487 -0.355 0.000 1.125 397 N HN 0.731 nan 8.380 nan 0.000 0.513 398 G N 0.006 107.714 108.800 -1.820 0.000 2.880 398 G HA2 0.104 4.064 3.960 0.000 0.000 0.209 398 G HA3 0.104 4.064 3.960 0.000 0.000 0.209 398 G C 0.590 175.040 174.900 -0.750 0.000 1.157 398 G CA -0.124 43.913 45.100 -1.772 0.000 0.779 398 G HN 0.219 nan 8.290 nan 0.000 0.539 399 I N 1.889 122.202 120.570 -0.428 0.000 2.533 399 I HA 0.339 4.510 4.170 0.000 0.000 0.284 399 I C 0.929 177.011 176.117 -0.058 0.000 1.109 399 I CA -0.149 61.110 61.300 -0.069 0.000 1.412 399 I CB 1.074 39.088 38.000 0.024 0.000 1.396 399 I HN 0.023 nan 8.210 nan 0.000 0.543 400 G N 5.828 114.643 108.800 0.025 0.000 2.453 400 G HA2 0.680 4.640 3.960 0.000 0.000 0.323 400 G HA3 0.680 4.640 3.960 0.000 0.000 0.323 400 G C -1.641 173.378 174.900 0.199 0.000 1.198 400 G CA -0.319 44.824 45.100 0.073 0.000 0.959 400 G HN 0.399 nan 8.290 nan 0.000 0.482 401 F N 1.566 121.515 119.950 -0.001 0.000 2.588 401 F HA 0.525 5.052 4.527 0.000 0.000 0.314 401 F C -0.596 175.211 175.800 0.012 0.000 1.134 401 F CA -0.758 57.254 58.000 0.020 0.000 0.961 401 F CB 2.158 41.178 39.000 0.034 0.000 1.239 401 F HN 0.416 nan 8.300 nan 0.000 0.448 402 V N 6.629 126.304 119.914 -0.398 0.000 2.509 402 V HA 0.465 4.585 4.120 0.000 0.000 0.284 402 V C 0.087 176.003 176.094 -0.296 0.000 1.047 402 V CA -0.516 61.627 62.300 -0.262 0.000 0.952 402 V CB 1.314 33.008 31.823 -0.216 0.000 0.988 402 V HN 0.620 nan 8.190 nan 0.000 0.469 403 I N 1.983 122.504 120.570 -0.080 0.000 2.569 403 I HA 0.656 4.826 4.170 0.000 0.000 0.296 403 I C -0.677 175.443 176.117 0.004 0.000 1.028 403 I CA -0.878 60.423 61.300 0.002 0.000 1.082 403 I CB 2.033 40.090 38.000 0.096 0.000 1.264 403 I HN 0.491 nan 8.210 nan 0.000 0.429 404 Q N 4.086 123.915 119.800 0.048 0.000 2.398 404 Q HA 0.493 4.833 4.340 0.000 0.000 0.251 404 Q C 0.783 176.881 176.000 0.163 0.000 0.999 404 Q CA -0.496 55.331 55.803 0.040 0.000 0.874 404 Q CB 2.066 30.846 28.738 0.069 0.000 1.215 404 Q HN 0.900 nan 8.270 nan 0.000 0.470 405 A N 2.875 125.790 122.820 0.158 0.000 2.125 405 A HA -0.188 4.132 4.320 0.000 0.000 0.219 405 A C 1.288 179.146 177.584 0.457 0.000 1.156 405 A CA 1.002 53.200 52.037 0.270 0.000 0.671 405 A CB -0.435 18.731 19.000 0.278 0.000 0.794 405 A HN 0.846 nan 8.150 nan 0.000 0.459 406 Y N -0.055 120.433 120.300 0.313 0.000 2.616 406 Y HA 0.192 4.742 4.550 0.001 0.000 0.296 406 Y C 0.480 176.545 175.900 0.275 0.000 1.154 406 Y CA -0.573 57.765 58.100 0.396 0.000 1.325 406 Y CB -1.335 37.337 38.460 0.353 0.000 1.007 406 Y HN 0.399 nan 8.280 nan 0.000 0.542 407 Q N 1.407 121.513 119.800 0.511 0.000 2.261 407 Q HA 0.141 4.481 4.340 0.000 0.000 0.252 407 Q C 0.612 176.656 176.000 0.074 0.000 0.915 407 Q CA -0.383 55.529 55.803 0.182 0.000 0.915 407 Q CB 1.628 30.487 28.738 0.202 0.000 1.204 407 Q HN 0.260 nan 8.270 nan 0.000 0.421 408 K N 1.473 121.787 120.400 -0.142 0.000 2.160 408 K HA -0.211 4.109 4.320 0.000 0.000 0.206 408 K C 1.666 178.311 176.600 0.075 0.000 1.047 408 K CA 1.483 57.733 56.287 -0.062 0.000 0.930 408 K CB 0.068 32.514 32.500 -0.089 0.000 0.720 408 K HN 0.366 nan 8.250 nan 0.000 0.450 409 R N -0.045 120.489 120.500 0.058 0.000 2.235 409 R HA -0.039 4.301 4.340 0.000 0.000 0.213 409 R C 2.306 178.657 176.300 0.085 0.000 1.059 409 R CA 0.644 56.773 56.100 0.048 0.000 0.997 409 R CB -0.673 29.613 30.300 -0.025 0.000 0.884 409 R HN 0.277 nan 8.270 nan 0.000 0.462 410 C N 1.485 120.862 119.300 0.127 0.000 2.367 410 C HA -0.101 4.359 4.460 0.000 0.000 0.276 410 C C -0.488 174.570 174.990 0.115 0.000 1.195 410 C CA 1.208 60.307 59.018 0.136 0.000 1.756 410 C CB -0.915 26.927 27.740 0.170 0.000 2.046 410 C HN 0.337 nan 8.230 nan 0.000 0.453 411 P HA -0.083 nan 4.420 nan 0.000 0.218 411 P C 1.592 178.943 177.300 0.085 0.000 1.148 411 P CA 1.463 64.618 63.100 0.092 0.000 0.822 411 P CB -0.368 31.388 31.700 0.093 0.000 0.784 412 L N -1.151 120.124 121.223 0.086 0.000 2.179 412 L HA -0.040 4.300 4.340 0.000 0.000 0.208 412 L C 2.577 179.511 176.870 0.107 0.000 1.096 412 L CA 1.195 56.084 54.840 0.081 0.000 0.779 412 L CB -1.776 40.319 42.059 0.061 0.000 0.922 412 L HN -0.099 nan 8.230 nan 0.000 0.443 413 V N 0.245 120.227 119.914 0.112 0.000 2.343 413 V HA -0.264 3.856 4.120 0.000 0.000 0.247 413 V C 2.536 178.743 176.094 0.189 0.000 1.051 413 V CA 1.421 63.819 62.300 0.164 0.000 1.036 413 V CB -0.277 31.645 31.823 0.165 0.000 0.654 413 V HN 0.265 nan 8.190 nan 0.000 0.451 414 I N 0.174 120.820 120.570 0.125 0.000 2.226 414 I HA -0.243 3.927 4.170 0.000 0.000 0.245 414 I C 2.272 178.426 176.117 0.063 0.000 1.100 414 I CA 1.593 62.942 61.300 0.083 0.000 1.374 414 I CB -0.471 37.562 38.000 0.055 0.000 1.057 414 I HN 0.318 nan 8.210 nan 0.000 0.413 415 D N -0.055 120.392 120.400 0.078 0.000 2.144 415 D HA -0.235 4.405 4.640 0.000 0.000 0.199 415 D C 1.902 178.238 176.300 0.059 0.000 0.984 415 D CA 1.289 55.325 54.000 0.059 0.000 0.834 415 D CB -0.392 40.448 40.800 0.067 0.000 0.955 415 D HN 0.385 nan 8.370 nan 0.000 0.465 416 Y N 1.567 121.871 120.300 0.006 0.000 2.145 416 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 416 Y C 2.146 178.036 175.900 -0.016 0.000 1.145 416 Y CA 1.357 59.455 58.100 -0.003 0.000 1.148 416 Y CB -0.508 37.947 38.460 -0.008 0.000 0.981 416 Y HN -0.095 nan 8.280 nan 0.000 0.507 417 L N -0.376 120.722 121.223 -0.209 0.000 2.046 417 L HA -0.222 4.118 4.340 0.000 0.000 0.208 417 L C 2.503 179.231 176.870 -0.237 0.000 1.077 417 L CA 1.442 56.111 54.840 -0.286 0.000 0.747 417 L CB -0.583 41.437 42.059 -0.065 0.000 0.896 417 L HN 0.281 nan 8.230 nan 0.000 0.432 418 I N 0.158 120.647 120.570 -0.135 0.000 2.163 418 I HA -0.338 3.832 4.170 0.000 0.000 0.243 418 I C 2.205 178.250 176.117 -0.120 0.000 1.085 418 I CA 1.827 63.069 61.300 -0.095 0.000 1.347 418 I CB -0.267 37.706 38.000 -0.045 0.000 1.044 418 I HN 0.312 nan 8.210 nan 0.000 0.408 419 D N 0.579 120.892 120.400 -0.145 0.000 2.144 419 D HA -0.208 4.432 4.640 0.000 0.000 0.200 419 D C 2.045 178.238 176.300 -0.177 0.000 0.978 419 D CA 0.806 54.728 54.000 -0.129 0.000 0.833 419 D CB 0.091 40.839 40.800 -0.087 0.000 0.961 419 D HN 0.169 nan 8.370 nan 0.000 0.470 420 L N 0.234 121.248 121.223 -0.349 0.000 2.093 420 L HA 0.095 4.435 4.340 0.000 0.000 0.208 420 L C 2.093 178.834 176.870 -0.216 0.000 1.085 420 L CA 1.894 56.546 54.840 -0.313 0.000 0.755 420 L CB -0.844 40.885 42.059 -0.550 0.000 0.904 420 L HN 0.070 nan 8.230 nan 0.000 0.435 421 A N -1.340 121.361 122.820 -0.199 0.000 1.902 421 A HA -0.180 4.141 4.320 0.000 0.000 0.217 421 A C 2.246 179.759 177.584 -0.119 0.000 1.181 421 A CA 2.232 54.178 52.037 -0.152 0.000 0.623 421 A CB -1.193 17.739 19.000 -0.114 0.000 0.818 421 A HN 0.514 nan 8.150 nan 0.000 0.443 422 T N -0.361 114.139 114.554 -0.090 0.000 2.674 422 T HA -0.134 4.216 4.350 0.000 0.000 0.265 422 T C 2.102 176.781 174.700 -0.034 0.000 1.039 422 T CA 1.571 63.640 62.100 -0.052 0.000 1.150 422 T CB -0.233 68.614 68.868 -0.036 0.000 0.864 422 T HN 0.497 nan 8.240 nan 0.000 0.427 423 R N 1.261 121.757 120.500 -0.006 0.000 2.092 423 R HA -0.035 4.305 4.340 0.000 0.000 0.231 423 R C 2.667 179.001 176.300 0.057 0.000 1.119 423 R CA 1.607 57.769 56.100 0.104 0.000 0.970 423 R CB -0.264 30.182 30.300 0.242 0.000 0.864 423 R HN 0.451 nan 8.270 nan 0.000 0.440 424 S N 0.057 115.620 115.700 -0.228 0.000 2.575 424 S HA 0.093 4.563 4.470 0.000 0.000 0.215 424 S C 0.165 174.582 174.600 -0.305 0.000 0.966 424 S CA -0.416 57.409 58.200 -0.625 0.000 0.911 424 S CB 0.079 62.664 63.200 -1.025 0.000 0.780 424 S HN 0.214 nan 8.310 nan 0.000 0.514 425 R N 1.247 121.653 120.500 -0.157 0.000 3.205 425 R HA -0.160 4.180 4.340 0.000 0.000 0.249 425 R C -0.223 176.020 176.300 -0.095 0.000 0.937 425 R CA 1.001 57.045 56.100 -0.093 0.000 0.641 425 R CB -1.938 28.329 30.300 -0.056 0.000 1.114 425 R HN 0.874 nan 8.270 nan 0.000 0.451 426 R N -0.722 119.714 120.500 -0.107 0.000 2.734 426 R HA 0.488 4.828 4.340 0.000 0.000 0.271 426 R C -1.287 174.960 176.300 -0.087 0.000 1.021 426 R CA -1.213 54.828 56.100 -0.100 0.000 0.893 426 R CB 1.519 31.744 30.300 -0.124 0.000 1.244 426 R HN 0.155 nan 8.270 nan 0.000 0.464 427 R N 2.276 122.728 120.500 -0.080 0.000 2.229 427 R HA 0.362 4.702 4.340 0.000 0.000 0.332 427 R C -0.712 175.543 176.300 -0.076 0.000 0.989 427 R CA -0.519 55.550 56.100 -0.051 0.000 0.842 427 R CB 0.765 31.060 30.300 -0.008 0.000 1.119 427 R HN 0.567 nan 8.270 nan 0.000 0.456 428 L N 5.372 126.561 121.223 -0.056 0.000 2.349 428 L HA 0.308 4.648 4.340 0.000 0.000 0.275 428 L C 0.429 177.299 176.870 -0.001 0.000 1.115 428 L CA -0.245 54.562 54.840 -0.054 0.000 0.820 428 L CB 1.319 43.346 42.059 -0.054 0.000 1.135 428 L HN 0.523 nan 8.230 nan 0.000 0.445 429 M N 4.836 124.431 119.600 -0.008 0.000 2.143 429 M HA 0.313 4.793 4.480 0.000 0.000 0.348 429 M C -0.819 175.503 176.300 0.037 0.000 1.375 429 M CA 0.002 55.338 55.300 0.060 0.000 1.124 429 M CB 0.617 33.232 32.600 0.025 0.000 1.669 429 M HN 0.296 nan 8.290 nan 0.000 0.469 430 I N 4.106 124.665 120.570 -0.018 0.000 2.410 430 I HA 0.355 4.525 4.170 0.000 0.000 0.286 430 I C -0.033 176.001 176.117 -0.138 0.000 1.009 430 I CA -0.370 60.911 61.300 -0.032 0.000 1.111 430 I CB 1.496 39.473 38.000 -0.039 0.000 1.262 430 I HN 0.709 nan 8.210 nan 0.000 0.443 431 R N 6.077 126.525 120.500 -0.086 0.000 2.202 431 R HA 0.385 4.725 4.340 0.000 0.000 0.334 431 R C -1.097 175.133 176.300 -0.116 0.000 1.036 431 R CA -0.686 55.343 56.100 -0.118 0.000 0.878 431 R CB 0.846 31.113 30.300 -0.056 0.000 1.067 431 R HN 0.449 nan 8.270 nan 0.000 0.457 432 L N 6.942 128.065 121.223 -0.168 0.000 2.265 432 L HA 0.328 4.668 4.340 0.000 0.000 0.288 432 L C -0.636 176.267 176.870 0.054 0.000 1.058 432 L CA -0.277 54.479 54.840 -0.139 0.000 0.809 432 L CB 1.419 43.292 42.059 -0.310 0.000 1.179 432 L HN 0.467 nan 8.230 nan 0.000 0.429 433 V N 2.396 122.359 119.914 0.082 0.000 3.158 433 V HA 0.629 4.749 4.120 0.000 0.000 0.315 433 V C 0.806 177.019 176.094 0.198 0.000 1.148 433 V CA -0.628 61.769 62.300 0.161 0.000 1.042 433 V CB 1.691 33.497 31.823 -0.028 0.000 1.101 433 V HN 0.783 nan 8.190 nan 0.000 0.448 434 K N 1.062 121.508 120.400 0.077 0.000 2.017 434 K HA 0.558 4.878 4.320 0.000 0.000 0.207 434 K C 0.747 177.073 176.600 -0.456 0.000 1.035 434 K CA 1.167 57.442 56.287 -0.020 0.000 0.947 434 K CB -0.138 32.334 32.500 -0.047 0.000 0.749 434 K HN 1.310 nan 8.250 nan 0.000 0.443 435 G N -1.283 107.169 108.800 -0.580 0.000 2.352 435 G HA2 0.321 4.281 3.960 0.000 0.000 0.305 435 G HA3 0.321 4.281 3.960 0.000 0.000 0.305 435 G C -0.736 173.954 174.900 -0.350 0.000 1.537 435 G CA -0.291 44.268 45.100 -0.900 0.000 0.959 435 G HN 0.152 nan 8.290 nan 0.000 0.668 436 A N -0.415 122.361 122.820 -0.072 0.000 2.303 436 A HA 0.527 4.847 4.320 0.000 0.000 0.217 436 A C 0.681 178.179 177.584 -0.143 0.000 1.205 436 A CA 0.610 52.542 52.037 -0.176 0.000 0.875 436 A CB 0.034 18.771 19.000 -0.439 0.000 0.910 436 A HN 0.816 nan 8.150 nan 0.000 0.501 437 Y N -2.881 117.636 120.300 0.361 0.000 2.681 437 Y HA 0.176 4.726 4.550 0.000 0.000 0.267 437 Y C 1.175 177.254 175.900 0.298 0.000 1.166 437 Y CA -1.482 56.791 58.100 0.289 0.000 1.209 437 Y CB -0.514 38.083 38.460 0.228 0.000 1.161 437 Y HN 0.561 nan 8.280 nan 0.000 0.534 438 W N 1.636 123.150 121.300 0.356 0.000 2.335 438 W HA -0.188 4.472 4.660 0.000 0.000 0.311 438 W C 1.121 177.672 176.519 0.053 0.000 1.213 438 W CA 2.403 59.846 57.345 0.162 0.000 1.274 438 W CB -0.101 29.489 29.460 0.217 0.000 1.148 438 W HN 0.182 nan 8.180 nan 0.000 0.498 439 D N -0.597 119.910 120.400 0.177 0.000 2.104 439 D HA -0.220 4.420 4.640 0.000 0.000 0.194 439 D C 2.326 178.524 176.300 -0.170 0.000 0.994 439 D CA 2.428 56.382 54.000 -0.077 0.000 0.830 439 D CB -0.486 40.380 40.800 0.111 0.000 0.959 439 D HN 0.033 nan 8.370 nan 0.000 0.452 440 S N 0.257 115.941 115.700 -0.028 0.000 2.383 440 S HA -0.131 4.340 4.470 0.000 0.000 0.227 440 S C 1.726 176.281 174.600 -0.074 0.000 1.026 440 S CA 0.705 58.898 58.200 -0.012 0.000 0.981 440 S CB -0.161 63.099 63.200 0.100 0.000 0.818 440 S HN 0.246 nan 8.310 nan 0.000 0.472 441 E N 1.145 121.272 120.200 -0.121 0.000 2.077 441 E HA -0.086 4.264 4.350 0.000 0.000 0.193 441 E C 2.075 178.547 176.600 -0.213 0.000 0.989 441 E CA 0.747 57.044 56.400 -0.172 0.000 0.800 441 E CB -0.311 29.233 29.700 -0.260 0.000 0.746 441 E HN 0.388 nan 8.360 nan 0.000 0.452 442 I N 1.331 121.647 120.570 -0.425 0.000 2.179 442 I HA -0.244 3.926 4.170 0.000 0.000 0.242 442 I C 2.212 178.261 176.117 -0.114 0.000 1.088 442 I CA 1.305 62.395 61.300 -0.350 0.000 1.357 442 I CB -0.883 36.643 38.000 -0.789 0.000 1.051 442 I HN 0.048 nan 8.210 nan 0.000 0.409 443 K N 0.257 120.567 120.400 -0.149 0.000 2.026 443 K HA -0.223 4.097 4.320 0.000 0.000 0.208 443 K C 2.206 178.773 176.600 -0.054 0.000 1.048 443 K CA 1.438 57.678 56.287 -0.077 0.000 0.929 443 K CB -0.205 32.257 32.500 -0.064 0.000 0.713 443 K HN 0.020 nan 8.250 nan 0.000 0.439 444 R N 1.236 121.701 120.500 -0.059 0.000 2.094 444 R HA -0.136 4.204 4.340 0.000 0.000 0.239 444 R C 1.934 178.189 176.300 -0.076 0.000 1.137 444 R CA 2.110 58.178 56.100 -0.055 0.000 0.943 444 R CB -0.867 29.404 30.300 -0.049 0.000 0.850 444 R HN 0.215 nan 8.270 nan 0.000 0.433 445 A N -0.035 122.735 122.820 -0.083 0.000 1.969 445 A HA -0.126 4.194 4.320 0.000 0.000 0.218 445 A C 2.059 179.520 177.584 -0.205 0.000 1.169 445 A CA 1.416 53.352 52.037 -0.169 0.000 0.635 445 A CB -0.382 18.491 19.000 -0.211 0.000 0.810 445 A HN 0.570 nan 8.150 nan 0.000 0.445 446 Q N -1.234 118.504 119.800 -0.104 0.000 2.230 446 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 446 Q C 1.978 177.932 176.000 -0.077 0.000 0.963 446 Q CA 1.181 56.936 55.803 -0.081 0.000 0.866 446 Q CB -0.123 28.617 28.738 0.004 0.000 0.931 446 Q HN 0.723 nan 8.270 nan 0.000 0.452 447 M N 0.044 119.602 119.600 -0.070 0.000 2.334 447 M HA -0.090 4.390 4.480 0.000 0.000 0.266 447 M C 0.848 177.105 176.300 -0.072 0.000 1.082 447 M CA 0.856 56.121 55.300 -0.059 0.000 1.141 447 M CB 0.235 32.808 32.600 -0.044 0.000 1.380 447 M HN 0.013 nan 8.290 nan 0.000 0.440 448 D N 0.403 120.746 120.400 -0.095 0.000 2.312 448 D HA 0.007 4.647 4.640 0.000 0.000 0.211 448 D C 1.254 177.484 176.300 -0.117 0.000 0.964 448 D CA 1.019 54.957 54.000 -0.104 0.000 0.877 448 D CB -0.345 40.382 40.800 -0.123 0.000 0.924 448 D HN 0.478 nan 8.370 nan 0.000 0.515 449 G N 1.133 109.853 108.800 -0.134 0.000 2.356 449 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 449 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 449 G C 0.314 175.126 174.900 -0.146 0.000 1.022 449 G CA 0.260 45.281 45.100 -0.133 0.000 0.961 449 G HN 0.290 nan 8.290 nan 0.000 0.510 450 L N -1.088 120.020 121.223 -0.191 0.000 2.657 450 L HA 0.349 4.689 4.340 0.000 0.000 0.240 450 L C 2.230 178.981 176.870 -0.198 0.000 1.151 450 L CA 0.014 54.740 54.840 -0.190 0.000 0.831 450 L CB 0.259 42.184 42.059 -0.224 0.000 1.539 450 L HN 0.387 nan 8.230 nan 0.000 0.511 451 E N -1.130 118.966 120.200 -0.173 0.000 2.265 451 E HA 0.135 4.485 4.350 0.000 0.000 0.196 451 E C 0.537 177.046 176.600 -0.152 0.000 0.996 451 E CA 0.479 56.798 56.400 -0.135 0.000 0.832 451 E CB -0.474 29.167 29.700 -0.100 0.000 0.756 451 E HN 0.898 nan 8.360 nan 0.000 0.491 452 G N -1.413 107.249 108.800 -0.229 0.000 2.340 452 G HA2 0.440 4.400 3.960 0.000 0.000 0.299 452 G HA3 0.440 4.400 3.960 0.000 0.000 0.299 452 G C -1.635 173.061 174.900 -0.340 0.000 1.291 452 G CA -0.781 44.173 45.100 -0.243 0.000 0.841 452 G HN 0.182 nan 8.290 nan 0.000 0.500 453 Y N 0.692 120.947 120.300 -0.074 0.000 2.334 453 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 453 Y C -1.092 174.751 175.900 -0.095 0.000 1.130 453 Y CA -1.719 56.322 58.100 -0.098 0.000 1.163 453 Y CB 2.313 40.725 38.460 -0.081 0.000 1.207 453 Y HN 0.304 nan 8.280 nan 0.000 0.471 454 P HA -0.036 nan 4.420 nan 0.000 0.236 454 P C -0.142 177.136 177.300 -0.036 0.000 1.177 454 P CA 0.747 63.899 63.100 0.086 0.000 0.773 454 P CB 0.350 32.168 31.700 0.196 0.000 0.878 455 V N -4.006 115.854 119.914 -0.090 0.000 3.019 455 V HA 0.504 4.625 4.120 0.000 0.000 0.317 455 V C -0.163 175.853 176.094 -0.130 0.000 1.094 455 V CA -1.727 60.463 62.300 -0.183 0.000 1.000 455 V CB 0.731 32.380 31.823 -0.290 0.000 1.060 455 V HN -0.174 nan 8.190 nan 0.000 0.443 456 Y N 0.809 121.258 120.300 0.248 0.000 2.357 456 Y HA 0.372 4.922 4.550 0.000 0.000 0.340 456 Y C 2.009 178.108 175.900 0.331 0.000 1.260 456 Y CA 0.702 58.983 58.100 0.302 0.000 1.425 456 Y CB 1.135 39.809 38.460 0.357 0.000 1.326 456 Y HN 0.876 nan 8.280 nan 0.000 0.580 457 T N -2.397 112.418 114.554 0.436 0.000 3.001 457 T HA 0.317 4.667 4.350 0.000 0.000 0.251 457 T C 0.386 175.245 174.700 0.266 0.000 1.040 457 T CA -0.267 62.032 62.100 0.331 0.000 0.985 457 T CB 0.121 69.061 68.868 0.121 0.000 1.011 457 T HN 0.444 nan 8.240 nan 0.000 0.509 458 R N 1.057 121.607 120.500 0.084 0.000 2.445 458 R HA 0.449 4.789 4.340 0.000 0.000 0.308 458 R C 1.001 177.137 176.300 -0.273 0.000 0.961 458 R CA -0.839 55.124 56.100 -0.229 0.000 0.862 458 R CB 1.490 31.310 30.300 -0.800 0.000 1.144 458 R HN -0.087 nan 8.270 nan 0.000 0.447 459 K N 2.337 122.583 120.400 -0.257 0.000 2.097 459 K HA -0.103 4.218 4.320 0.000 0.000 0.206 459 K C 1.542 178.045 176.600 -0.161 0.000 1.049 459 K CA 1.394 57.544 56.287 -0.228 0.000 0.933 459 K CB 0.104 32.460 32.500 -0.241 0.000 0.717 459 K HN 0.446 nan 8.250 nan 0.000 0.442 460 V N 1.133 120.916 119.914 -0.219 0.000 2.490 460 V HA -0.242 3.879 4.120 0.000 0.000 0.250 460 V C 1.865 177.943 176.094 -0.027 0.000 1.061 460 V CA 1.636 63.852 62.300 -0.140 0.000 1.064 460 V CB -0.497 31.235 31.823 -0.152 0.000 0.670 460 V HN 0.266 nan 8.190 nan 0.000 0.461 461 Y N 0.785 121.018 120.300 -0.111 0.000 2.242 461 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 461 Y C 2.812 178.495 175.900 -0.362 0.000 1.137 461 Y CA 1.404 59.339 58.100 -0.276 0.000 1.181 461 Y CB -1.772 36.473 38.460 -0.358 0.000 0.989 461 Y HN 0.246 nan 8.280 nan 0.000 0.527 462 T N 0.154 114.718 114.554 0.016 0.000 2.684 462 T HA -0.180 4.170 4.350 0.000 0.000 0.267 462 T C 1.428 176.190 174.700 0.105 0.000 1.036 462 T CA 1.770 63.953 62.100 0.140 0.000 1.148 462 T CB -0.380 68.619 68.868 0.218 0.000 0.863 462 T HN 0.276 nan 8.240 nan 0.000 0.436 463 D N 0.656 121.082 120.400 0.043 0.000 2.104 463 D HA -0.072 4.568 4.640 0.000 0.000 0.194 463 D C 2.250 178.607 176.300 0.095 0.000 0.994 463 D CA 0.713 54.740 54.000 0.046 0.000 0.830 463 D CB -0.603 40.194 40.800 -0.005 0.000 0.959 463 D HN 0.203 nan 8.370 nan 0.000 0.452 464 V N 0.583 120.530 119.914 0.055 0.000 2.343 464 V HA -0.223 3.897 4.120 0.000 0.000 0.247 464 V C 2.598 178.726 176.094 0.057 0.000 1.051 464 V CA 1.862 64.190 62.300 0.047 0.000 1.036 464 V CB -0.598 31.232 31.823 0.012 0.000 0.654 464 V HN 0.207 nan 8.190 nan 0.000 0.451 465 S N -1.147 114.571 115.700 0.030 0.000 2.359 465 S HA -0.295 4.175 4.470 0.000 0.000 0.224 465 S C 2.003 176.698 174.600 0.159 0.000 1.035 465 S CA 2.098 60.353 58.200 0.091 0.000 1.018 465 S CB -0.516 62.776 63.200 0.153 0.000 0.876 465 S HN 0.653 nan 8.310 nan 0.000 0.448 466 Y N 1.645 121.988 120.300 0.072 0.000 2.165 466 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 466 Y C 2.014 177.945 175.900 0.051 0.000 1.155 466 Y CA 2.021 60.166 58.100 0.074 0.000 1.164 466 Y CB -0.253 38.241 38.460 0.056 0.000 0.978 466 Y HN 0.267 nan 8.280 nan 0.000 0.513 467 L N -0.827 120.544 121.223 0.247 0.000 2.056 467 L HA -0.197 4.143 4.340 0.000 0.000 0.207 467 L C 2.792 179.690 176.870 0.047 0.000 1.078 467 L CA 1.041 55.960 54.840 0.131 0.000 0.749 467 L CB -1.021 41.107 42.059 0.116 0.000 0.901 467 L HN 0.279 nan 8.230 nan 0.000 0.433 468 A N -0.711 122.141 122.820 0.053 0.000 1.902 468 A HA -0.233 4.087 4.320 0.000 0.000 0.217 468 A C 2.404 180.001 177.584 0.021 0.000 1.181 468 A CA 1.939 53.996 52.037 0.034 0.000 0.623 468 A CB -1.194 17.831 19.000 0.042 0.000 0.818 468 A HN 0.538 nan 8.150 nan 0.000 0.443 469 C N -1.149 118.159 119.300 0.014 0.000 2.440 469 C HA 0.099 4.559 4.460 0.000 0.000 0.278 469 C C 3.318 178.298 174.990 -0.017 0.000 1.295 469 C CA 0.647 59.659 59.018 -0.009 0.000 1.738 469 C CB -1.315 26.403 27.740 -0.038 0.000 1.987 469 C HN 0.705 nan 8.230 nan 0.000 0.492 470 A N 0.610 123.406 122.820 -0.040 0.000 1.902 470 A HA -0.198 4.122 4.320 0.000 0.000 0.217 470 A C 2.192 179.791 177.584 0.025 0.000 1.181 470 A CA 1.583 53.649 52.037 0.048 0.000 0.623 470 A CB -0.471 18.428 19.000 -0.168 0.000 0.818 470 A HN 0.663 nan 8.150 nan 0.000 0.443 471 K N -0.125 120.262 120.400 -0.022 0.000 2.032 471 K HA -0.186 4.134 4.320 0.000 0.000 0.209 471 K C 2.079 178.683 176.600 0.006 0.000 1.048 471 K CA 1.824 58.100 56.287 -0.018 0.000 0.927 471 K CB -0.245 32.247 32.500 -0.013 0.000 0.712 471 K HN 0.462 nan 8.250 nan 0.000 0.441 472 K N 0.807 121.215 120.400 0.013 0.000 2.063 472 K HA -0.116 4.204 4.320 0.000 0.000 0.208 472 K C 2.193 178.803 176.600 0.017 0.000 1.048 472 K CA 1.158 57.455 56.287 0.016 0.000 0.928 472 K CB -0.141 32.370 32.500 0.020 0.000 0.713 472 K HN 0.095 nan 8.250 nan 0.000 0.442 473 L N 0.584 121.822 121.223 0.026 0.000 2.056 473 L HA -0.156 4.184 4.340 0.000 0.000 0.207 473 L C 2.243 179.129 176.870 0.027 0.000 1.078 473 L CA 0.991 55.837 54.840 0.011 0.000 0.749 473 L CB -0.339 41.710 42.059 -0.017 0.000 0.901 473 L HN 0.166 nan 8.230 nan 0.000 0.433 474 L N -0.339 120.920 121.223 0.060 0.000 2.362 474 L HA -0.113 4.227 4.340 0.000 0.000 0.219 474 L C 2.633 179.520 176.870 0.028 0.000 1.134 474 L CA 0.624 55.490 54.840 0.043 0.000 0.807 474 L CB -0.516 41.546 42.059 0.005 0.000 0.927 474 L HN 0.216 nan 8.230 nan 0.000 0.447 475 A N -0.215 122.617 122.820 0.020 0.000 2.119 475 A HA 0.005 4.326 4.320 0.000 0.000 0.217 475 A C 1.260 178.858 177.584 0.022 0.000 1.153 475 A CA 1.107 53.155 52.037 0.018 0.000 0.692 475 A CB -0.281 18.727 19.000 0.012 0.000 0.799 475 A HN 0.258 nan 8.150 nan 0.000 0.458 476 V N -3.808 116.120 119.914 0.023 0.000 2.454 476 V HA 0.311 4.431 4.120 0.000 0.000 0.255 476 V C -2.029 174.086 176.094 0.035 0.000 1.009 476 V CA -1.180 61.132 62.300 0.021 0.000 1.149 476 V CB 0.634 32.461 31.823 0.006 0.000 1.418 476 V HN 0.141 nan 8.190 nan 0.000 0.567 477 P HA -0.135 nan 4.420 nan 0.000 0.222 477 P C 1.351 178.699 177.300 0.080 0.000 1.147 477 P CA 1.562 64.719 63.100 0.095 0.000 0.790 477 P CB 0.083 31.875 31.700 0.153 0.000 0.780 478 N N 0.347 119.074 118.700 0.044 0.000 2.396 478 N HA -0.093 4.648 4.740 0.000 0.000 0.180 478 N C 1.574 177.092 175.510 0.013 0.000 1.028 478 N CA 1.024 54.087 53.050 0.022 0.000 0.893 478 N CB -1.066 37.424 38.487 0.004 0.000 0.967 478 N HN 0.273 nan 8.380 nan 0.000 0.440 479 L N -0.656 120.573 121.223 0.010 0.000 2.575 479 L HA 0.437 4.777 4.340 0.000 0.000 0.228 479 L C 0.461 177.328 176.870 -0.005 0.000 1.075 479 L CA 0.213 55.047 54.840 -0.011 0.000 0.867 479 L CB 0.401 42.444 42.059 -0.025 0.000 1.097 479 L HN -0.028 nan 8.230 nan 0.000 0.485 480 I N -1.306 119.279 120.570 0.025 0.000 2.656 480 I HA 0.187 4.357 4.170 0.000 0.000 0.292 480 I C -1.557 174.621 176.117 0.101 0.000 1.144 480 I CA -0.735 60.584 61.300 0.031 0.000 1.038 480 I CB 2.898 40.890 38.000 -0.014 0.000 1.244 480 I HN -0.176 nan 8.210 nan 0.000 0.420 481 Y N 8.656 128.942 120.300 -0.023 0.000 2.504 481 Y HA 0.486 5.037 4.550 0.000 0.000 0.339 481 Y C -2.536 173.307 175.900 -0.095 0.000 0.974 481 Y CA -2.900 55.198 58.100 -0.003 0.000 1.232 481 Y CB 0.942 39.463 38.460 0.102 0.000 1.108 481 Y HN 0.238 nan 8.280 nan 0.000 0.509 482 P HA 0.207 nan 4.420 nan 0.000 0.280 482 P C -1.502 175.217 177.300 -0.969 0.000 1.244 482 P CA -0.176 62.468 63.100 -0.760 0.000 0.784 482 P CB 0.856 32.000 31.700 -0.927 0.000 0.913 483 Q N 2.275 121.591 119.800 -0.806 0.000 2.401 483 Q HA 0.402 4.742 4.340 0.000 0.000 0.260 483 Q C -1.072 174.693 176.000 -0.391 0.000 1.034 483 Q CA -0.224 55.275 55.803 -0.506 0.000 0.737 483 Q CB 0.922 29.508 28.738 -0.255 0.000 1.227 483 Q HN 0.416 nan 8.270 nan 0.000 0.488 484 F N 1.708 121.650 119.950 -0.014 0.000 2.334 484 F HA 0.407 4.934 4.527 0.000 0.000 0.365 484 F C 0.586 176.544 175.800 0.263 0.000 1.124 484 F CA -0.818 57.262 58.000 0.133 0.000 1.166 484 F CB 0.875 39.947 39.000 0.120 0.000 1.355 484 F HN 0.504 nan 8.300 nan 0.000 0.532 485 A N 3.236 126.256 122.820 0.332 0.000 2.350 485 A HA 0.572 4.892 4.320 0.000 0.000 0.293 485 A C 0.209 177.853 177.584 0.101 0.000 1.231 485 A CA 0.054 52.192 52.037 0.168 0.000 0.883 485 A CB 0.368 19.398 19.000 0.049 0.000 1.133 485 A HN 0.616 nan 8.150 nan 0.000 0.533 486 T N 1.295 115.858 114.554 0.014 0.000 2.893 486 T HA 0.420 4.770 4.350 0.000 0.000 0.337 486 T C -0.334 174.283 174.700 -0.138 0.000 1.587 486 T CA -0.496 61.489 62.100 -0.192 0.000 1.066 486 T CB 0.648 69.397 68.868 -0.199 0.000 1.414 486 T HN 0.696 nan 8.240 nan 0.000 0.488 487 H N 1.555 120.603 119.070 -0.037 0.000 2.592 487 H HA 0.367 4.923 4.556 0.000 0.000 0.279 487 H C 0.506 175.616 175.328 -0.363 0.000 1.089 487 H CA -0.584 55.421 56.048 -0.072 0.000 1.150 487 H CB 0.469 30.251 29.762 0.034 0.000 1.575 487 H HN 0.265 nan 8.280 nan 0.000 0.547 488 N N 1.295 119.713 118.700 -0.471 0.000 2.422 488 N HA 0.135 4.876 4.740 0.000 0.000 0.266 488 N C 0.888 175.837 175.510 -0.936 0.000 1.007 488 N CA 0.058 52.483 53.050 -1.040 0.000 0.941 488 N CB 1.498 39.641 38.487 -0.573 0.000 1.115 488 N HN 0.260 nan 8.380 nan 0.000 0.492 489 A N 3.884 125.937 122.820 -1.278 0.000 1.933 489 A HA -0.188 4.133 4.320 0.000 0.000 0.218 489 A C 1.985 179.346 177.584 -0.372 0.000 1.175 489 A CA 1.199 52.873 52.037 -0.606 0.000 0.628 489 A CB -0.868 17.953 19.000 -0.299 0.000 0.814 489 A HN 0.920 nan 8.150 nan 0.000 0.444 490 H N 0.067 118.925 119.070 -0.354 0.000 2.326 490 H HA -0.104 4.453 4.556 0.000 0.000 0.301 490 H C 2.026 177.244 175.328 -0.185 0.000 1.081 490 H CA 2.093 58.030 56.048 -0.186 0.000 1.334 490 H CB -0.311 29.393 29.762 -0.096 0.000 1.385 490 H HN 0.415 nan 8.280 nan 0.000 0.504 491 T N 2.314 116.727 114.554 -0.235 0.000 2.635 491 T HA -0.197 4.154 4.350 0.000 0.000 0.267 491 T C 2.295 176.862 174.700 -0.222 0.000 1.040 491 T CA 1.486 63.440 62.100 -0.243 0.000 1.156 491 T CB -0.654 68.013 68.868 -0.334 0.000 0.863 491 T HN 0.287 nan 8.240 nan 0.000 0.430 492 L N 0.568 121.642 121.223 -0.249 0.000 2.012 492 L HA -0.155 4.185 4.340 0.000 0.000 0.210 492 L C 2.752 179.548 176.870 -0.123 0.000 1.073 492 L CA 1.784 56.507 54.840 -0.195 0.000 0.748 492 L CB -0.571 41.186 42.059 -0.503 0.000 0.891 492 L HN 0.308 nan 8.230 nan 0.000 0.431 493 A N -0.507 122.170 122.820 -0.239 0.000 1.930 493 A HA -0.129 4.191 4.320 0.000 0.000 0.217 493 A C 2.394 179.907 177.584 -0.118 0.000 1.175 493 A CA 1.567 53.504 52.037 -0.166 0.000 0.627 493 A CB -0.840 18.035 19.000 -0.209 0.000 0.815 493 A HN 0.602 nan 8.150 nan 0.000 0.443 494 A N -0.255 122.388 122.820 -0.296 0.000 1.873 494 A HA -0.027 4.293 4.320 0.000 0.000 0.215 494 A C 1.970 179.458 177.584 -0.160 0.000 1.186 494 A CA 1.665 53.550 52.037 -0.253 0.000 0.616 494 A CB -0.531 18.256 19.000 -0.353 0.000 0.823 494 A HN 0.379 nan 8.150 nan 0.000 0.442 495 I N -1.659 118.802 120.570 -0.182 0.000 2.179 495 I HA -0.217 3.953 4.170 0.000 0.000 0.242 495 I C 2.280 178.247 176.117 -0.251 0.000 1.088 495 I CA 1.349 62.432 61.300 -0.362 0.000 1.357 495 I CB -0.915 36.755 38.000 -0.549 0.000 1.051 495 I HN 0.535 nan 8.210 nan 0.000 0.409 496 Y N 1.287 121.544 120.300 -0.072 0.000 2.102 496 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 496 Y C 2.529 178.415 175.900 -0.024 0.000 1.178 496 Y CA 1.980 60.110 58.100 0.050 0.000 1.146 496 Y CB -0.103 38.432 38.460 0.126 0.000 0.968 496 Y HN 0.237 nan 8.280 nan 0.000 0.504 497 Q N -0.100 119.721 119.800 0.036 0.000 2.096 497 Q HA -0.084 4.256 4.340 0.000 0.000 0.197 497 Q C 2.486 178.426 176.000 -0.099 0.000 0.964 497 Q CA 1.351 57.133 55.803 -0.036 0.000 0.838 497 Q CB -0.484 28.275 28.738 0.035 0.000 0.906 497 Q HN 0.557 nan 8.270 nan 0.000 0.444 498 L N 0.548 121.695 121.223 -0.126 0.000 2.191 498 L HA -0.124 4.216 4.340 0.000 0.000 0.212 498 L C 2.228 179.002 176.870 -0.159 0.000 1.103 498 L CA 0.910 55.667 54.840 -0.139 0.000 0.769 498 L CB -0.478 41.477 42.059 -0.173 0.000 0.908 498 L HN 0.109 nan 8.230 nan 0.000 0.438 499 A N -0.269 122.416 122.820 -0.225 0.000 2.168 499 A HA 0.267 4.587 4.320 0.000 0.000 0.215 499 A C 1.373 178.917 177.584 -0.066 0.000 1.152 499 A CA 0.887 52.816 52.037 -0.181 0.000 0.716 499 A CB -0.633 18.217 19.000 -0.250 0.000 0.794 499 A HN 0.499 nan 8.150 nan 0.000 0.465 500 G N -1.241 107.507 108.800 -0.088 0.000 2.741 500 G HA2 -0.183 3.778 3.960 0.000 0.000 0.222 500 G HA3 -0.183 3.778 3.960 0.000 0.000 0.222 500 G C -0.415 174.458 174.900 -0.044 0.000 1.364 500 G CA -0.164 44.906 45.100 -0.050 0.000 0.866 500 G HN 0.624 nan 8.290 nan 0.000 0.555 501 Q N 0.282 120.074 119.800 -0.012 0.000 2.443 501 Q HA 0.441 4.781 4.340 0.000 0.000 0.232 501 Q C 0.779 176.812 176.000 0.054 0.000 1.026 501 Q CA 0.380 56.188 55.803 0.009 0.000 0.924 501 Q CB 0.257 29.005 28.738 0.017 0.000 1.256 501 Q HN 0.809 nan 8.270 nan 0.000 0.519 502 N N -0.386 118.360 118.700 0.077 0.000 2.814 502 N HA -0.242 4.498 4.740 0.000 0.000 0.247 502 N C -1.196 174.414 175.510 0.166 0.000 1.089 502 N CA 0.044 53.161 53.050 0.112 0.000 0.682 502 N CB -1.659 36.880 38.487 0.087 0.000 0.970 502 N HN 0.502 nan 8.380 nan 0.000 0.554 503 Y N 2.074 122.390 120.300 0.027 0.000 2.903 503 Y HA 0.065 4.615 4.550 0.000 0.000 0.338 503 Y C 0.274 176.209 175.900 0.060 0.000 1.265 503 Y CA 0.359 58.440 58.100 -0.032 0.000 1.532 503 Y CB 0.241 38.654 38.460 -0.078 0.000 1.293 503 Y HN 0.229 nan 8.280 nan 0.000 0.609 504 Y N 4.565 124.252 120.300 -1.021 0.000 2.492 504 Y HA 0.480 5.030 4.550 0.000 0.000 0.346 504 Y C -2.522 172.687 175.900 -1.151 0.000 0.997 504 Y CA -3.120 54.512 58.100 -0.780 0.000 1.025 504 Y CB 1.234 39.462 38.460 -0.387 0.000 1.263 504 Y HN 0.300 nan 8.280 nan 0.000 0.454 505 P HA -0.118 nan 4.420 nan 0.000 0.216 505 P C 1.509 178.645 177.300 -0.273 0.000 1.153 505 P CA 2.650 65.569 63.100 -0.302 0.000 0.858 505 P CB 0.060 31.717 31.700 -0.072 0.000 0.789 506 G N -0.629 107.993 108.800 -0.296 0.000 2.776 506 G HA2 -0.199 3.762 3.960 0.000 0.000 0.209 506 G HA3 -0.199 3.762 3.960 0.000 0.000 0.209 506 G C 1.462 176.288 174.900 -0.124 0.000 1.145 506 G CA 0.008 44.897 45.100 -0.350 0.000 0.791 506 G HN 0.315 nan 8.290 nan 0.000 0.530 507 Q N -0.443 118.978 119.800 -0.631 0.000 2.049 507 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 507 Q C 0.410 176.413 176.000 0.005 0.000 0.971 507 Q CA 0.825 56.239 55.803 -0.648 0.000 0.833 507 Q CB 0.028 28.002 28.738 -1.274 0.000 0.896 507 Q HN 0.615 nan 8.270 nan 0.000 0.434 508 Y N -2.073 118.171 120.300 -0.094 0.000 2.741 508 Y HA 0.395 4.945 4.550 0.000 0.000 0.339 508 Y C -1.873 173.892 175.900 -0.225 0.000 1.226 508 Y CA -1.262 56.616 58.100 -0.369 0.000 1.072 508 Y CB 0.530 38.881 38.460 -0.181 0.000 1.331 508 Y HN 0.114 nan 8.280 nan 0.000 0.453 509 E N 1.353 121.346 120.200 -0.346 0.000 2.410 509 E HA 0.594 4.944 4.350 0.000 0.000 0.269 509 E C -1.815 174.742 176.600 -0.073 0.000 0.937 509 E CA -0.992 55.292 56.400 -0.193 0.000 0.793 509 E CB 2.637 32.337 29.700 0.001 0.000 1.314 509 E HN 0.495 nan 8.360 nan 0.000 0.447 510 F N 0.331 120.389 119.950 0.179 0.000 2.370 510 F HA 0.344 4.871 4.527 0.000 0.000 0.319 510 F C 0.748 176.530 175.800 -0.030 0.000 1.129 510 F CA -0.295 57.806 58.000 0.167 0.000 1.109 510 F CB 1.394 40.515 39.000 0.201 0.000 1.262 510 F HN 0.281 nan 8.300 nan 0.000 0.534 511 Q N 0.830 120.727 119.800 0.161 0.000 2.416 511 Q HA 0.609 4.949 4.340 0.000 0.000 0.281 511 Q C -1.488 174.494 176.000 -0.031 0.000 1.067 511 Q CA -0.978 54.832 55.803 0.012 0.000 0.809 511 Q CB 2.835 31.605 28.738 0.053 0.000 1.418 511 Q HN 0.871 nan 8.270 nan 0.000 0.411 512 C N -0.739 118.563 119.300 0.003 0.000 3.241 512 C HA 0.735 5.195 4.460 0.000 0.000 0.312 512 C C -1.024 174.159 174.990 0.321 0.000 1.350 512 C CA -0.970 58.181 59.018 0.221 0.000 1.415 512 C CB 0.346 28.218 27.740 0.221 0.000 1.770 512 C HN 0.867 nan 8.230 nan 0.000 0.466 513 L N 2.107 123.662 121.223 0.554 0.000 2.350 513 L HA 0.368 4.708 4.340 0.000 0.000 0.275 513 L C 0.536 177.612 176.870 0.343 0.000 1.099 513 L CA -0.230 54.866 54.840 0.426 0.000 0.808 513 L CB 0.464 42.766 42.059 0.406 0.000 1.149 513 L HN 0.859 nan 8.230 nan 0.000 0.442 514 H N 1.946 121.184 119.070 0.279 0.000 3.001 514 H HA 0.200 4.756 4.556 0.000 0.000 0.334 514 H C 1.005 176.478 175.328 0.241 0.000 1.034 514 H CA 0.696 56.865 56.048 0.201 0.000 1.420 514 H CB 0.698 30.582 29.762 0.204 0.000 1.405 514 H HN 0.734 nan 8.280 nan 0.000 0.593 515 G N 3.574 112.095 108.800 -0.465 0.000 2.179 515 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 515 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 515 G C 0.795 175.611 174.900 -0.140 0.000 0.977 515 G CA 0.635 45.473 45.100 -0.438 0.000 0.641 515 G HN 0.609 nan 8.290 nan 0.000 0.533 516 M N -1.245 118.302 119.600 -0.087 0.000 2.363 516 M HA 0.277 4.757 4.480 0.000 0.000 0.243 516 M C 2.213 178.330 176.300 -0.305 0.000 1.364 516 M CA 1.224 56.390 55.300 -0.223 0.000 1.104 516 M CB 0.804 33.163 32.600 -0.402 0.000 1.570 516 M HN 0.234 nan 8.290 nan 0.000 0.564 517 G N -0.284 108.421 108.800 -0.158 0.000 3.044 517 G HA2 0.050 4.010 3.960 0.000 0.000 0.223 517 G HA3 0.050 4.010 3.960 0.000 0.000 0.223 517 G C 0.906 175.953 174.900 0.244 0.000 1.123 517 G CA 0.033 45.208 45.100 0.126 0.000 0.765 517 G HN 0.262 nan 8.290 nan 0.000 0.546 518 E N 1.320 121.581 120.200 0.102 0.000 2.058 518 E HA -0.088 4.262 4.350 0.000 0.000 0.194 518 E C -0.182 176.477 176.600 0.099 0.000 0.997 518 E CA 1.597 58.043 56.400 0.077 0.000 0.801 518 E CB -0.626 29.058 29.700 -0.026 0.000 0.746 518 E HN 0.334 nan 8.360 nan 0.000 0.450 519 P HA -0.153 nan 4.420 nan 0.000 0.216 519 P C 1.395 178.689 177.300 -0.011 0.000 1.153 519 P CA 0.754 63.862 63.100 0.013 0.000 0.848 519 P CB 0.067 31.759 31.700 -0.013 0.000 0.787 520 L N -1.551 119.641 121.223 -0.052 0.000 2.017 520 L HA -0.140 4.200 4.340 0.000 0.000 0.208 520 L C 2.038 178.737 176.870 -0.284 0.000 1.073 520 L CA 1.919 56.626 54.840 -0.223 0.000 0.745 520 L CB -1.486 40.346 42.059 -0.378 0.000 0.894 520 L HN -0.034 nan 8.230 nan 0.000 0.432 521 Y N -0.872 119.458 120.300 0.049 0.000 2.544 521 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 521 Y C 2.348 178.365 175.900 0.195 0.000 1.141 521 Y CA 0.280 58.444 58.100 0.107 0.000 1.299 521 Y CB 0.057 38.682 38.460 0.275 0.000 1.030 521 Y HN 0.193 nan 8.280 nan 0.000 0.543 522 E N 0.481 120.859 120.200 0.296 0.000 2.265 522 E HA -0.192 4.158 4.350 0.000 0.000 0.196 522 E C 1.329 177.985 176.600 0.092 0.000 0.996 522 E CA 1.031 57.571 56.400 0.233 0.000 0.832 522 E CB -0.056 29.733 29.700 0.148 0.000 0.756 522 E HN 0.663 nan 8.360 nan 0.000 0.491 523 Q N -0.466 119.339 119.800 0.008 0.000 2.451 523 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 523 Q C 1.704 177.652 176.000 -0.087 0.000 0.947 523 Q CA 0.254 56.023 55.803 -0.057 0.000 0.937 523 Q CB 0.721 29.392 28.738 -0.113 0.000 1.025 523 Q HN 0.068 nan 8.270 nan 0.000 0.511 524 V N -0.844 119.035 119.914 -0.059 0.000 2.840 524 V HA 0.025 4.145 4.120 0.000 0.000 0.234 524 V C 0.814 176.878 176.094 -0.051 0.000 1.159 524 V CA 0.667 62.922 62.300 -0.075 0.000 1.194 524 V CB 0.899 32.677 31.823 -0.075 0.000 0.971 524 V HN 0.066 nan 8.190 nan 0.000 0.494 525 T N 1.706 116.196 114.554 -0.106 0.000 2.761 525 T HA 0.592 4.942 4.350 0.000 0.000 0.296 525 T C 0.202 174.786 174.700 -0.193 0.000 0.934 525 T CA 0.848 62.770 62.100 -0.296 0.000 1.091 525 T CB 0.476 68.787 68.868 -0.927 0.000 0.896 525 T HN 0.863 nan 8.240 nan 0.000 0.515 526 G N 2.808 111.537 108.800 -0.119 0.000 2.359 526 G HA2 0.091 4.051 3.960 0.000 0.000 0.303 526 G HA3 0.091 4.051 3.960 0.000 0.000 0.303 526 G C -1.473 173.416 174.900 -0.018 0.000 1.293 526 G CA -1.194 43.879 45.100 -0.046 0.000 0.964 526 G HN 0.620 nan 8.290 nan 0.000 0.531 527 K N -0.237 120.165 120.400 0.003 0.000 2.237 527 K HA 0.429 4.750 4.320 0.000 0.000 0.270 527 K C 1.468 178.075 176.600 0.011 0.000 1.015 527 K CA -0.348 55.946 56.287 0.012 0.000 0.949 527 K CB 1.897 34.409 32.500 0.020 0.000 0.976 527 K HN 0.267 nan 8.250 nan 0.000 0.472 528 V N 2.160 122.084 119.914 0.018 0.000 2.490 528 V HA -0.257 3.864 4.120 0.000 0.000 0.250 528 V C 1.934 178.037 176.094 0.016 0.000 1.061 528 V CA 2.345 64.656 62.300 0.019 0.000 1.064 528 V CB -0.617 31.224 31.823 0.031 0.000 0.670 528 V HN 0.949 nan 8.190 nan 0.000 0.461 529 A N -0.454 122.377 122.820 0.018 0.000 2.119 529 A HA -0.118 4.202 4.320 0.000 0.000 0.217 529 A C 1.513 179.105 177.584 0.014 0.000 1.153 529 A CA 1.271 53.318 52.037 0.017 0.000 0.692 529 A CB -0.283 18.728 19.000 0.019 0.000 0.799 529 A HN 0.549 nan 8.150 nan 0.000 0.458 530 D N -0.519 119.889 120.400 0.014 0.000 2.370 530 D HA 0.301 4.941 4.640 0.000 0.000 0.230 530 D C 1.150 177.454 176.300 0.006 0.000 1.143 530 D CA 0.793 54.800 54.000 0.013 0.000 0.834 530 D CB -0.186 40.626 40.800 0.019 0.000 0.944 530 D HN 0.491 nan 8.370 nan 0.000 0.504 531 G N 1.326 110.127 108.800 0.002 0.000 2.176 531 G HA2 -0.281 3.680 3.960 0.000 0.000 0.252 531 G HA3 -0.281 3.680 3.960 0.000 0.000 0.252 531 G C 0.309 175.196 174.900 -0.022 0.000 1.024 531 G CA 0.102 45.197 45.100 -0.009 0.000 0.755 531 G HN 0.196 nan 8.290 nan 0.000 0.507 532 K N -0.547 119.842 120.400 -0.019 0.000 2.168 532 K HA 0.622 4.942 4.320 0.000 0.000 0.239 532 K C 1.430 178.005 176.600 -0.041 0.000 0.999 532 K CA -1.017 55.248 56.287 -0.036 0.000 0.900 532 K CB 1.059 33.544 32.500 -0.025 0.000 1.111 532 K HN 0.056 nan 8.250 nan 0.000 0.452 533 L N 0.379 121.561 121.223 -0.068 0.000 2.418 533 L HA 0.002 4.342 4.340 0.000 0.000 0.218 533 L C 0.669 177.547 176.870 0.014 0.000 1.125 533 L CA 0.367 55.178 54.840 -0.048 0.000 0.835 533 L CB -0.480 41.488 42.059 -0.152 0.000 0.953 533 L HN 0.849 nan 8.230 nan 0.000 0.454 534 N N 1.285 119.974 118.700 -0.020 0.000 2.727 534 N HA -0.164 4.576 4.740 0.000 0.000 0.251 534 N C -0.676 174.774 175.510 -0.100 0.000 1.040 534 N CA -0.076 52.955 53.050 -0.031 0.000 0.712 534 N CB -0.085 38.407 38.487 0.008 0.000 0.912 534 N HN 0.189 nan 8.380 nan 0.000 0.545 535 R N 0.853 121.301 120.500 -0.087 0.000 2.534 535 R HA 0.501 4.842 4.340 0.000 0.000 0.301 535 R C -2.402 173.876 176.300 -0.036 0.000 0.961 535 R CA -1.625 54.386 56.100 -0.149 0.000 0.871 535 R CB 1.424 31.761 30.300 0.061 0.000 1.170 535 R HN 0.172 nan 8.270 nan 0.000 0.446 536 P HA 0.136 nan 4.420 nan 0.000 0.275 536 P C -0.410 176.889 177.300 -0.002 0.000 1.228 536 P CA -0.350 62.714 63.100 -0.060 0.000 0.786 536 P CB 1.022 32.725 31.700 0.005 0.000 0.927 537 C N 4.194 123.431 119.300 -0.106 0.000 2.482 537 C HA 0.510 4.970 4.460 0.000 0.000 0.317 537 C C -0.119 174.866 174.990 -0.009 0.000 1.197 537 C CA -0.665 58.307 59.018 -0.077 0.000 1.432 537 C CB 0.713 28.300 27.740 -0.256 0.000 2.062 537 C HN 0.686 nan 8.230 nan 0.000 0.471 538 R N 5.434 125.925 120.500 -0.016 0.000 2.255 538 R HA 0.640 4.980 4.340 0.000 0.000 0.326 538 R C -0.849 175.406 176.300 -0.076 0.000 0.986 538 R CA -0.447 55.632 56.100 -0.035 0.000 0.847 538 R CB 0.599 30.910 30.300 0.018 0.000 1.111 538 R HN 0.813 nan 8.270 nan 0.000 0.452 539 I N 4.794 125.223 120.570 -0.235 0.000 2.371 539 I HA 0.094 4.264 4.170 0.000 0.000 0.290 539 I C -0.354 175.716 176.117 -0.079 0.000 1.028 539 I CA -0.655 60.522 61.300 -0.206 0.000 1.345 539 I CB 0.744 38.444 38.000 -0.501 0.000 1.407 539 I HN 0.560 nan 8.210 nan 0.000 0.501 540 Y N 6.582 126.869 120.300 -0.022 0.000 2.436 540 Y HA 0.479 5.029 4.550 0.000 0.000 0.343 540 Y C 0.113 176.064 175.900 0.085 0.000 1.008 540 Y CA -0.579 57.539 58.100 0.029 0.000 1.241 540 Y CB 0.753 39.271 38.460 0.096 0.000 1.153 540 Y HN 0.614 nan 8.280 nan 0.000 0.521 541 A N 9.227 131.931 122.820 -0.193 0.000 2.431 541 A HA 0.524 4.844 4.320 0.000 0.000 0.318 541 A C -2.912 174.618 177.584 -0.089 0.000 1.330 541 A CA -1.917 50.102 52.037 -0.030 0.000 0.804 541 A CB 0.137 19.126 19.000 -0.019 0.000 1.135 541 A HN 0.576 nan 8.150 nan 0.000 0.483 542 P HA 0.297 nan 4.420 nan 0.000 0.271 542 P C -0.599 176.677 177.300 -0.039 0.000 1.216 542 P CA 0.050 63.052 63.100 -0.163 0.000 0.771 542 P CB 1.246 32.743 31.700 -0.339 0.000 0.864 543 V N 3.494 123.381 119.914 -0.044 0.000 2.482 543 V HA 0.871 4.991 4.120 0.000 0.000 0.295 543 V C 0.415 176.492 176.094 -0.028 0.000 1.026 543 V CA -0.086 62.205 62.300 -0.016 0.000 0.856 543 V CB 1.299 33.116 31.823 -0.009 0.000 1.001 543 V HN 0.896 nan 8.190 nan 0.000 0.424 544 G N 2.693 111.482 108.800 -0.018 0.000 2.325 544 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 544 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 544 G C -0.570 174.321 174.900 -0.015 0.000 1.448 544 G CA 0.018 45.106 45.100 -0.020 0.000 0.838 544 G HN 0.819 nan 8.290 nan 0.000 0.579 545 T N -2.551 111.972 114.554 -0.051 0.000 2.810 545 T HA 0.419 4.769 4.350 0.000 0.000 0.277 545 T C 1.704 176.361 174.700 -0.072 0.000 0.973 545 T CA 0.852 62.895 62.100 -0.096 0.000 0.949 545 T CB 0.883 69.616 68.868 -0.225 0.000 1.075 545 T HN 1.369 nan 8.240 nan 0.000 0.537 546 H N 0.149 119.246 119.070 0.045 0.000 2.460 546 H HA -0.084 4.472 4.556 0.000 0.000 0.297 546 H C 1.617 176.981 175.328 0.060 0.000 1.103 546 H CA 1.817 57.898 56.048 0.056 0.000 1.292 546 H CB -0.522 29.268 29.762 0.047 0.000 1.376 546 H HN 0.768 nan 8.280 nan 0.000 0.531 547 E N 0.910 121.049 120.200 -0.101 0.000 2.482 547 E HA -0.077 4.273 4.350 0.000 0.000 0.196 547 E C 0.899 177.543 176.600 0.073 0.000 1.047 547 E CA 1.281 57.711 56.400 0.051 0.000 0.869 547 E CB -0.263 29.412 29.700 -0.042 0.000 0.836 547 E HN 0.767 nan 8.360 nan 0.000 0.520 548 T N -2.027 112.565 114.554 0.063 0.000 3.084 548 T HA 0.200 4.551 4.350 0.000 0.000 0.270 548 T C 1.303 176.067 174.700 0.106 0.000 1.008 548 T CA -0.388 61.768 62.100 0.092 0.000 0.900 548 T CB 0.104 69.015 68.868 0.071 0.000 1.084 548 T HN 0.043 nan 8.240 nan 0.000 0.538 549 L N 0.443 121.744 121.223 0.129 0.000 2.463 549 L HA 0.506 4.846 4.340 0.000 0.000 0.219 549 L C 1.725 178.707 176.870 0.187 0.000 1.088 549 L CA 0.508 55.447 54.840 0.165 0.000 0.849 549 L CB -0.523 41.642 42.059 0.176 0.000 1.012 549 L HN 0.270 nan 8.230 nan 0.000 0.468 550 L N 0.646 121.961 121.223 0.154 0.000 1.970 550 L HA -0.125 4.215 4.340 0.000 0.000 0.212 550 L C 2.497 179.440 176.870 0.122 0.000 1.071 550 L CA 2.446 57.365 54.840 0.131 0.000 0.751 550 L CB -1.242 40.885 42.059 0.113 0.000 0.889 550 L HN 0.246 nan 8.230 nan 0.000 0.432 551 A N -1.738 121.160 122.820 0.131 0.000 1.902 551 A HA -0.280 4.040 4.320 0.000 0.000 0.217 551 A C 2.332 179.970 177.584 0.090 0.000 1.181 551 A CA 1.811 53.914 52.037 0.110 0.000 0.623 551 A CB -1.266 17.814 19.000 0.134 0.000 0.818 551 A HN 0.668 nan 8.150 nan 0.000 0.443 552 Y N 0.117 120.430 120.300 0.022 0.000 2.145 552 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 552 Y C 2.129 177.989 175.900 -0.068 0.000 1.145 552 Y CA 1.790 59.883 58.100 -0.012 0.000 1.148 552 Y CB -0.140 38.349 38.460 0.048 0.000 0.981 552 Y HN 0.250 nan 8.280 nan 0.000 0.507 553 L N -0.420 120.861 121.223 0.096 0.000 2.042 553 L HA -0.186 4.155 4.340 0.000 0.000 0.210 553 L C 2.178 178.984 176.870 -0.106 0.000 1.076 553 L CA 1.838 56.676 54.840 -0.002 0.000 0.749 553 L CB -0.987 41.157 42.059 0.142 0.000 0.893 553 L HN 0.270 nan 8.230 nan 0.000 0.432 554 V N 0.479 120.360 119.914 -0.054 0.000 2.343 554 V HA -0.268 3.853 4.120 0.000 0.000 0.247 554 V C 2.772 178.787 176.094 -0.133 0.000 1.051 554 V CA 1.755 64.020 62.300 -0.057 0.000 1.036 554 V CB -0.622 31.194 31.823 -0.011 0.000 0.654 554 V HN 0.476 nan 8.190 nan 0.000 0.451 555 R N -0.332 120.037 120.500 -0.218 0.000 2.096 555 R HA -0.103 4.237 4.340 0.000 0.000 0.235 555 R C 2.511 178.601 176.300 -0.350 0.000 1.127 555 R CA 1.044 56.966 56.100 -0.296 0.000 0.968 555 R CB -0.319 29.726 30.300 -0.426 0.000 0.861 555 R HN 0.412 nan 8.270 nan 0.000 0.440 556 R N 0.793 120.991 120.500 -0.505 0.000 2.115 556 R HA -0.058 4.283 4.340 0.000 0.000 0.230 556 R C 2.299 178.411 176.300 -0.313 0.000 1.111 556 R CA 0.994 56.736 56.100 -0.596 0.000 0.976 556 R CB -0.596 28.963 30.300 -1.234 0.000 0.870 556 R HN 0.295 nan 8.270 nan 0.000 0.445 557 L N 0.426 121.539 121.223 -0.184 0.000 2.056 557 L HA -0.115 4.225 4.340 0.000 0.000 0.207 557 L C 2.475 179.317 176.870 -0.047 0.000 1.078 557 L CA 0.997 55.803 54.840 -0.056 0.000 0.749 557 L CB -0.544 41.508 42.059 -0.011 0.000 0.901 557 L HN 0.073 nan 8.230 nan 0.000 0.433 558 L N -0.282 120.905 121.223 -0.060 0.000 2.046 558 L HA -0.235 4.105 4.340 0.000 0.000 0.208 558 L C 2.653 179.504 176.870 -0.031 0.000 1.077 558 L CA 1.431 56.257 54.840 -0.023 0.000 0.747 558 L CB -0.523 41.534 42.059 -0.003 0.000 0.896 558 L HN 0.346 nan 8.230 nan 0.000 0.432 559 E N 0.374 120.528 120.200 -0.077 0.000 2.031 559 E HA -0.227 4.124 4.350 0.000 0.000 0.193 559 E C 1.930 178.511 176.600 -0.033 0.000 0.994 559 E CA 1.284 57.644 56.400 -0.066 0.000 0.800 559 E CB 0.072 29.706 29.700 -0.111 0.000 0.752 559 E HN 0.458 nan 8.360 nan 0.000 0.447 560 N N -0.413 118.269 118.700 -0.030 0.000 2.331 560 N HA -0.073 4.667 4.740 0.000 0.000 0.180 560 N C 1.615 177.126 175.510 0.002 0.000 1.019 560 N CA 1.107 54.163 53.050 0.009 0.000 0.881 560 N CB 0.086 38.607 38.487 0.056 0.000 0.972 560 N HN 0.236 nan 8.380 nan 0.000 0.435 561 G N -0.187 108.611 108.800 -0.004 0.000 2.838 561 G HA2 0.259 4.219 3.960 0.000 0.000 0.210 561 G HA3 0.259 4.219 3.960 0.000 0.000 0.210 561 G C 0.381 175.275 174.900 -0.010 0.000 1.153 561 G CA 0.060 45.159 45.100 -0.003 0.000 0.778 561 G HN 0.300 nan 8.290 nan 0.000 0.539 562 A N 1.517 124.326 122.820 -0.018 0.000 2.409 562 A HA 0.325 4.645 4.320 0.000 0.000 0.262 562 A C 1.558 179.115 177.584 -0.044 0.000 1.113 562 A CA -0.059 51.960 52.037 -0.030 0.000 0.790 562 A CB 0.296 19.266 19.000 -0.049 0.000 1.046 562 A HN 0.364 nan 8.150 nan 0.000 0.496 563 N N 2.193 120.867 118.700 -0.043 0.000 2.453 563 N HA -0.173 4.567 4.740 0.000 0.000 0.183 563 N C 0.981 176.452 175.510 -0.065 0.000 1.041 563 N CA 1.907 54.927 53.050 -0.049 0.000 0.900 563 N CB -0.452 38.013 38.487 -0.036 0.000 0.961 563 N HN 0.631 nan 8.380 nan 0.000 0.443 564 T N -3.246 111.260 114.554 -0.080 0.000 3.081 564 T HA 0.137 4.487 4.350 0.000 0.000 0.255 564 T C 0.823 175.477 174.700 -0.077 0.000 1.113 564 T CA -0.308 61.735 62.100 -0.096 0.000 1.082 564 T CB -0.185 68.593 68.868 -0.149 0.000 0.939 564 T HN 0.003 nan 8.240 nan 0.000 0.506 565 S N 1.542 117.206 115.700 -0.061 0.000 2.549 565 S HA 0.350 4.820 4.470 0.000 0.000 0.279 565 S C 0.447 175.061 174.600 0.022 0.000 1.321 565 S CA -0.785 57.407 58.200 -0.013 0.000 1.054 565 S CB 0.424 63.620 63.200 -0.008 0.000 0.899 565 S HN 0.382 nan 8.310 nan 0.000 0.497 566 F N 4.375 124.285 119.950 -0.067 0.000 2.120 566 F HA -0.202 4.325 4.527 0.000 0.000 0.300 566 F C 2.120 177.891 175.800 -0.049 0.000 1.095 566 F CA 2.084 60.048 58.000 -0.060 0.000 1.249 566 F CB -0.372 38.594 39.000 -0.057 0.000 0.995 566 F HN 0.490 nan 8.300 nan 0.000 0.480 567 V N -1.266 118.738 119.914 0.151 0.000 2.759 567 V HA -0.208 3.912 4.120 0.000 0.000 0.256 567 V C 2.134 178.185 176.094 -0.071 0.000 1.080 567 V CA 2.141 64.473 62.300 0.054 0.000 1.101 567 V CB -1.074 30.813 31.823 0.107 0.000 0.698 567 V HN 0.560 nan 8.190 nan 0.000 0.477 568 N N 1.230 119.887 118.700 -0.073 0.000 2.173 568 N HA -0.096 4.644 4.740 0.000 0.000 0.184 568 N C 2.110 177.530 175.510 -0.149 0.000 1.025 568 N CA 1.494 54.490 53.050 -0.090 0.000 0.852 568 N CB -0.029 38.422 38.487 -0.060 0.000 0.998 568 N HN 0.486 nan 8.380 nan 0.000 0.427 569 R N 0.396 120.777 120.500 -0.199 0.000 2.115 569 R HA -0.043 4.297 4.340 0.000 0.000 0.230 569 R C 2.190 178.295 176.300 -0.324 0.000 1.111 569 R CA 0.694 56.652 56.100 -0.236 0.000 0.976 569 R CB -0.240 29.924 30.300 -0.226 0.000 0.870 569 R HN 0.240 nan 8.270 nan 0.000 0.445 570 I N 0.608 120.885 120.570 -0.488 0.000 2.286 570 I HA -0.200 3.970 4.170 0.000 0.000 0.248 570 I C 2.009 177.966 176.117 -0.266 0.000 1.115 570 I CA 1.296 62.303 61.300 -0.489 0.000 1.392 570 I CB -0.075 37.541 38.000 -0.638 0.000 1.065 570 I HN 0.117 nan 8.210 nan 0.000 0.418 571 A N -0.915 121.783 122.820 -0.203 0.000 2.066 571 A HA -0.133 4.187 4.320 0.000 0.000 0.218 571 A C 1.281 178.797 177.584 -0.115 0.000 1.157 571 A CA 0.776 52.733 52.037 -0.133 0.000 0.670 571 A CB -0.612 18.327 19.000 -0.101 0.000 0.804 571 A HN 0.446 nan 8.150 nan 0.000 0.453 572 D N 0.412 120.736 120.400 -0.126 0.000 2.398 572 D HA 0.096 4.736 4.640 0.000 0.000 0.250 572 D C 0.807 177.048 176.300 -0.099 0.000 1.287 572 D CA 0.356 54.295 54.000 -0.101 0.000 0.992 572 D CB 0.408 41.147 40.800 -0.102 0.000 1.071 572 D HN 0.129 nan 8.370 nan 0.000 0.514 573 T N 1.940 116.446 114.554 -0.081 0.000 3.025 573 T HA -0.118 4.232 4.350 0.000 0.000 0.270 573 T C 1.914 176.578 174.700 -0.061 0.000 1.126 573 T CA 1.662 63.718 62.100 -0.073 0.000 1.105 573 T CB 0.123 68.955 68.868 -0.059 0.000 0.884 573 T HN 0.545 nan 8.240 nan 0.000 0.522 574 S N 0.337 116.003 115.700 -0.057 0.000 2.406 574 S HA 0.251 4.722 4.470 0.000 0.000 0.224 574 S C 0.878 175.450 174.600 -0.047 0.000 1.030 574 S CA 0.209 58.382 58.200 -0.045 0.000 0.958 574 S CB -0.185 62.992 63.200 -0.040 0.000 0.811 574 S HN 0.336 nan 8.310 nan 0.000 0.489 575 L N 4.078 125.264 121.223 -0.062 0.000 2.433 575 L HA 0.333 4.673 4.340 0.000 0.000 0.275 575 L C -2.461 174.373 176.870 -0.060 0.000 1.128 575 L CA -1.982 52.821 54.840 -0.062 0.000 0.875 575 L CB 0.555 42.563 42.059 -0.084 0.000 1.171 575 L HN 0.014 nan 8.230 nan 0.000 0.463 576 P HA 0.040 nan 4.420 nan 0.000 0.272 576 P C 1.088 178.379 177.300 -0.016 0.000 1.223 576 P CA -0.247 62.846 63.100 -0.013 0.000 0.784 576 P CB 0.850 32.562 31.700 0.021 0.000 0.923 577 L N 0.826 122.037 121.223 -0.019 0.000 2.051 577 L HA -0.242 4.099 4.340 0.000 0.000 0.214 577 L C 1.876 178.783 176.870 0.061 0.000 1.076 577 L CA 1.818 56.620 54.840 -0.064 0.000 0.758 577 L CB -0.737 41.164 42.059 -0.262 0.000 0.890 577 L HN 0.360 nan 8.230 nan 0.000 0.433 578 D N -0.280 120.228 120.400 0.179 0.000 2.144 578 D HA -0.181 4.459 4.640 0.000 0.000 0.199 578 D C 2.120 178.498 176.300 0.129 0.000 0.984 578 D CA 1.164 55.296 54.000 0.221 0.000 0.834 578 D CB -0.072 40.866 40.800 0.231 0.000 0.955 578 D HN 0.461 nan 8.370 nan 0.000 0.465 579 E N 0.013 120.250 120.200 0.063 0.000 2.107 579 E HA -0.110 4.240 4.350 0.000 0.000 0.191 579 E C 2.126 178.728 176.600 0.004 0.000 0.982 579 E CA 0.124 56.537 56.400 0.022 0.000 0.809 579 E CB -0.045 29.653 29.700 -0.003 0.000 0.756 579 E HN 0.116 nan 8.360 nan 0.000 0.459 580 L N 1.136 122.354 121.223 -0.008 0.000 2.012 580 L HA -0.125 4.215 4.340 0.000 0.000 0.210 580 L C 1.980 178.899 176.870 0.082 0.000 1.073 580 L CA 1.454 56.283 54.840 -0.018 0.000 0.748 580 L CB -0.126 41.871 42.059 -0.104 0.000 0.891 580 L HN 0.099 nan 8.230 nan 0.000 0.431 581 V N -2.092 117.873 119.914 0.085 0.000 3.252 581 V HA 0.561 4.681 4.120 0.000 0.000 0.350 581 V C 0.891 176.989 176.094 0.006 0.000 1.329 581 V CA -0.314 62.048 62.300 0.103 0.000 1.258 581 V CB -1.478 30.408 31.823 0.105 0.000 1.208 581 V HN 0.358 nan 8.190 nan 0.000 0.462 582 A N 0.870 123.670 122.820 -0.033 0.000 2.462 582 A HA 0.311 4.632 4.320 0.000 0.000 0.243 582 A C 0.202 177.625 177.584 -0.269 0.000 1.076 582 A CA 0.195 52.197 52.037 -0.057 0.000 0.773 582 A CB -0.024 18.954 19.000 -0.037 0.000 1.010 582 A HN 0.721 nan 8.150 nan 0.000 0.493 583 D N 2.337 122.620 120.400 -0.194 0.000 2.401 583 D HA 0.265 4.905 4.640 0.000 0.000 0.254 583 D C -1.425 174.772 176.300 -0.171 0.000 1.192 583 D CA -1.136 52.713 54.000 -0.253 0.000 0.885 583 D CB 0.894 41.685 40.800 -0.015 0.000 1.147 583 D HN 0.187 nan 8.370 nan 0.000 0.478 584 P HA -0.143 nan 4.420 nan 0.000 0.217 584 P C 1.472 178.766 177.300 -0.009 0.000 1.150 584 P CA 0.371 63.429 63.100 -0.069 0.000 0.832 584 P CB 0.187 31.867 31.700 -0.033 0.000 0.787 585 V N -0.024 119.895 119.914 0.010 0.000 2.295 585 V HA -0.238 3.882 4.120 0.000 0.000 0.246 585 V C 2.414 178.516 176.094 0.013 0.000 1.049 585 V CA 2.610 64.922 62.300 0.021 0.000 1.024 585 V CB -1.820 30.019 31.823 0.026 0.000 0.648 585 V HN 0.186 nan 8.190 nan 0.000 0.447 586 T N 0.251 114.806 114.554 0.002 0.000 2.746 586 T HA -0.135 4.215 4.350 0.000 0.000 0.267 586 T C 2.050 176.747 174.700 -0.004 0.000 1.039 586 T CA 1.484 63.582 62.100 -0.003 0.000 1.142 586 T CB -0.422 68.441 68.868 -0.010 0.000 0.866 586 T HN 0.569 nan 8.240 nan 0.000 0.444 587 A N 0.903 123.715 122.820 -0.013 0.000 1.940 587 A HA -0.064 4.256 4.320 0.000 0.000 0.219 587 A C 2.560 180.154 177.584 0.015 0.000 1.176 587 A CA 1.354 53.383 52.037 -0.013 0.000 0.631 587 A CB -0.961 18.017 19.000 -0.036 0.000 0.814 587 A HN 0.369 nan 8.150 nan 0.000 0.446 588 V N -0.016 119.925 119.914 0.044 0.000 2.453 588 V HA -0.217 3.903 4.120 0.000 0.000 0.247 588 V C 2.330 178.462 176.094 0.064 0.000 1.048 588 V CA 2.102 64.462 62.300 0.101 0.000 1.049 588 V CB -0.732 31.165 31.823 0.123 0.000 0.672 588 V HN 0.639 nan 8.190 nan 0.000 0.457 589 E N 0.060 120.279 120.200 0.033 0.000 2.204 589 E HA -0.257 4.093 4.350 0.000 0.000 0.194 589 E C 2.187 178.797 176.600 0.016 0.000 0.989 589 E CA 1.216 57.628 56.400 0.020 0.000 0.824 589 E CB -0.081 29.625 29.700 0.010 0.000 0.756 589 E HN 0.587 nan 8.360 nan 0.000 0.477 590 K N 1.340 121.748 120.400 0.013 0.000 2.031 590 K HA -0.112 4.208 4.320 0.000 0.000 0.205 590 K C 2.115 178.720 176.600 0.010 0.000 1.049 590 K CA 0.764 57.054 56.287 0.005 0.000 0.939 590 K CB -0.059 32.438 32.500 -0.003 0.000 0.717 590 K HN 0.045 nan 8.250 nan 0.000 0.438 591 L N 0.867 122.101 121.223 0.019 0.000 2.042 591 L HA -0.186 4.154 4.340 0.000 0.000 0.210 591 L C 2.708 179.600 176.870 0.035 0.000 1.076 591 L CA 1.371 56.227 54.840 0.027 0.000 0.749 591 L CB -0.615 41.475 42.059 0.053 0.000 0.893 591 L HN 0.383 nan 8.230 nan 0.000 0.432 592 A N -1.094 121.751 122.820 0.041 0.000 1.933 592 A HA -0.239 4.081 4.320 0.000 0.000 0.218 592 A C 2.279 179.875 177.584 0.020 0.000 1.175 592 A CA 1.489 53.545 52.037 0.033 0.000 0.628 592 A CB -0.433 18.582 19.000 0.026 0.000 0.814 592 A HN 0.421 nan 8.150 nan 0.000 0.444 593 Q N -0.528 119.281 119.800 0.014 0.000 2.187 593 Q HA -0.169 4.171 4.340 0.000 0.000 0.199 593 Q C 2.176 178.180 176.000 0.007 0.000 0.957 593 Q CA 1.729 57.537 55.803 0.009 0.000 0.857 593 Q CB -0.140 28.601 28.738 0.005 0.000 0.929 593 Q HN 0.871 nan 8.270 nan 0.000 0.453 594 Q N -0.014 119.791 119.800 0.007 0.000 2.123 594 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 594 Q C 1.122 177.126 176.000 0.007 0.000 0.966 594 Q CA 1.396 57.201 55.803 0.004 0.000 0.845 594 Q CB 0.227 28.964 28.738 -0.001 0.000 0.907 594 Q HN 0.370 nan 8.270 nan 0.000 0.439 595 E N -1.949 118.258 120.200 0.013 0.000 2.431 595 E HA 0.138 4.488 4.350 0.000 0.000 0.200 595 E C 0.741 177.352 176.600 0.019 0.000 0.995 595 E CA 0.413 56.823 56.400 0.017 0.000 0.915 595 E CB 1.016 30.731 29.700 0.026 0.000 0.930 595 E HN 0.561 nan 8.360 nan 0.000 0.496 596 G N 1.454 110.264 108.800 0.018 0.000 2.201 596 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 596 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 596 G C 0.184 175.095 174.900 0.017 0.000 0.994 596 G CA 0.146 45.255 45.100 0.016 0.000 0.644 596 G HN 0.223 nan 8.290 nan 0.000 0.508 597 Q N -0.200 119.613 119.800 0.022 0.000 2.472 597 Q HA 0.531 4.871 4.340 0.000 0.000 0.281 597 Q C -1.101 174.912 176.000 0.022 0.000 0.997 597 Q CA -0.428 55.387 55.803 0.020 0.000 0.828 597 Q CB 1.402 30.154 28.738 0.023 0.000 1.443 597 Q HN 0.147 nan 8.270 nan 0.000 0.390 598 T N 0.901 115.458 114.554 0.005 0.000 2.832 598 T HA 0.463 4.813 4.350 0.000 0.000 0.296 598 T C 0.655 175.322 174.700 -0.055 0.000 0.968 598 T CA 0.923 63.015 62.100 -0.014 0.000 1.107 598 T CB 0.794 69.644 68.868 -0.029 0.000 0.916 598 T HN 0.924 nan 8.240 nan 0.000 0.517 599 G N 2.968 111.705 108.800 -0.106 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 0.076 174.945 174.900 -0.053 0.000 1.022 599 G CA -0.479 44.416 45.100 -0.341 0.000 0.741 599 G HN 0.687 nan 8.290 nan 0.000 0.508 600 L N 0.710 122.009 121.223 0.127 0.000 2.456 600 L HA 0.274 4.615 4.340 0.000 0.000 0.272 600 L C -1.191 175.857 176.870 0.297 0.000 1.189 600 L CA -1.712 53.227 54.840 0.166 0.000 0.846 600 L CB 0.456 42.589 42.059 0.123 0.000 1.111 600 L HN -0.009 nan 8.230 nan 0.000 0.475 601 P HA -0.069 nan 4.420 nan 0.000 0.270 601 P C -0.386 177.050 177.300 0.226 0.000 1.227 601 P CA -0.175 63.099 63.100 0.290 0.000 0.788 601 P CB 0.243 32.081 31.700 0.230 0.000 0.926 602 H N 3.633 122.770 119.070 0.113 0.000 3.094 602 H HA -0.042 4.514 4.556 0.000 0.000 0.320 602 H C -1.148 174.216 175.328 0.060 0.000 1.000 602 H CA -0.644 55.434 56.048 0.050 0.000 1.413 602 H CB 0.337 30.125 29.762 0.043 0.000 1.405 602 H HN 0.260 nan 8.280 nan 0.000 0.586 603 P HA -0.119 nan 4.420 nan 0.000 0.219 603 P C 0.540 177.954 177.300 0.190 0.000 1.146 603 P CA 1.463 64.613 63.100 0.084 0.000 0.808 603 P CB 0.273 31.967 31.700 -0.009 0.000 0.779 604 K N -0.702 119.941 120.400 0.405 0.000 2.404 604 K HA 0.208 4.528 4.320 0.000 0.000 0.194 604 K C 0.669 177.356 176.600 0.146 0.000 1.023 604 K CA 0.178 56.619 56.287 0.256 0.000 1.094 604 K CB 0.232 32.880 32.500 0.247 0.000 0.841 604 K HN 0.237 nan 8.250 nan 0.000 0.523 605 I N 3.267 123.937 120.570 0.166 0.000 2.668 605 I HA 0.186 4.356 4.170 0.000 0.000 0.276 605 I C -2.384 173.823 176.117 0.150 0.000 1.139 605 I CA -2.084 59.260 61.300 0.072 0.000 1.133 605 I CB 0.891 38.844 38.000 -0.079 0.000 1.327 605 I HN -0.148 nan 8.210 nan 0.000 0.520 606 P HA 0.204 nan 4.420 nan 0.000 0.274 606 P C -0.013 177.437 177.300 0.251 0.000 1.246 606 P CA -0.370 62.833 63.100 0.172 0.000 0.795 606 P CB 1.109 32.875 31.700 0.110 0.000 1.006 607 L N 1.882 123.217 121.223 0.186 0.000 2.499 607 L HA -0.025 4.315 4.340 0.000 0.000 0.281 607 L C -0.948 175.905 176.870 -0.029 0.000 1.234 607 L CA -1.044 53.850 54.840 0.089 0.000 0.839 607 L CB -0.578 41.493 42.059 0.021 0.000 1.104 607 L HN 0.329 nan 8.230 nan 0.000 0.500 608 P HA -0.166 nan 4.420 nan 0.000 0.215 608 P C 1.333 178.571 177.300 -0.104 0.000 1.157 608 P CA 1.446 64.428 63.100 -0.196 0.000 0.874 608 P CB 0.094 31.598 31.700 -0.326 0.000 0.790 609 R N -0.913 119.527 120.500 -0.100 0.000 2.193 609 R HA -0.063 4.277 4.340 0.000 0.000 0.229 609 R C 0.514 176.795 176.300 -0.032 0.000 1.110 609 R CA 0.903 56.965 56.100 -0.063 0.000 0.988 609 R CB -0.511 29.753 30.300 -0.060 0.000 0.871 609 R HN 0.348 nan 8.270 nan 0.000 0.458 610 D N 0.000 120.390 120.400 -0.016 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 0.004 0.000 0.868 610 D CB 0.000 40.814 40.800 0.023 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683