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 1wyv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFPLIFERSR KGRRGLKLVK AVPKAEDLIP KEHLREVPPR LPEVDELTLV DATA SEQUENCE RHYTGLSRRQ VGVDTTFYPL GSCTMKYNPK LHEEAARLFA DLHPYQDPRT DATA SEQUENCE AQGALRLMWE LGEYLKALTG MDAITLEPAA GAHGELTGIL IIRAYHEDRG DATA SEQUENCE EGRTRRVVLV PDSAHGSNPA TASMAGYQVR EIPSGPEGEV DLEALKRELG DATA SEQUENCE PHVAALMLTN PNTLGLFERR ILEISRLCKE AGVQLYYDGA NLNAIMGWAR DATA SEQUENCE PGDMGFDVVH LNLHKTFTVP HGGGGPGSGP VGVKAHLAPY LPVPLVERGE DATA SEQUENCE EGFYLDFDRP KSIGRVRSFY GNFLALVRAW AYIRTLGLEG LKKAAALAVL DATA SEQUENCE NARYLKELLK EKGYRVPYDG PSMHEFVAQP PEGFRALDLA KGLLELGFHP DATA SEQUENCE PTVYFPLIVK EALMVEPTET EAKETLEAFA EAMGALLKKP KEWLENAPYS DATA SEQUENCE TPVRRLDELR ANKHPKLTYF DEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.725 174.600 0.209 0.000 1.055 2 S CA 0.000 58.268 58.200 0.113 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 F N 4.703 124.654 119.950 0.001 0.000 2.651 3 F HA 0.593 5.120 4.527 0.001 0.000 0.329 3 F C -2.314 173.492 175.800 0.011 0.000 1.186 3 F CA -1.088 56.907 58.000 -0.007 0.000 1.046 3 F CB 1.642 40.623 39.000 -0.032 0.000 1.296 3 F HN 0.549 nan 8.300 nan 0.000 0.497 4 P HA 0.272 nan 4.420 nan 0.000 0.272 4 P C -0.768 176.460 177.300 -0.120 0.000 1.223 4 P CA -0.267 62.689 63.100 -0.241 0.000 0.784 4 P CB 1.353 32.879 31.700 -0.289 0.000 0.923 5 L N 2.159 123.360 121.223 -0.037 0.000 2.418 5 L HA 0.117 4.457 4.340 0.001 0.000 0.265 5 L C 2.148 178.834 176.870 -0.308 0.000 1.143 5 L CA -0.571 54.250 54.840 -0.030 0.000 0.809 5 L CB 0.440 42.517 42.059 0.029 0.000 1.124 5 L HN 0.330 nan 8.230 nan 0.000 0.456 6 I N 1.099 121.294 120.570 -0.624 0.000 2.335 6 I HA -0.275 3.895 4.170 0.001 0.000 0.251 6 I C 1.748 177.369 176.117 -0.825 0.000 1.129 6 I CA 1.723 62.390 61.300 -1.054 0.000 1.402 6 I CB -0.187 37.065 38.000 -1.247 0.000 1.069 6 I HN 0.480 nan 8.210 nan 0.000 0.424 7 F N 0.708 120.350 119.950 -0.512 0.000 2.407 7 F HA -0.061 4.467 4.527 0.001 0.000 0.299 7 F C 2.353 177.885 175.800 -0.447 0.000 1.097 7 F CA 1.076 58.714 58.000 -0.604 0.000 1.422 7 F CB -0.746 37.461 39.000 -1.321 0.000 1.067 7 F HN 0.169 nan 8.300 nan 0.000 0.539 8 E N -0.118 119.936 120.200 -0.243 0.000 2.299 8 E HA -0.042 4.309 4.350 0.001 0.000 0.193 8 E C 2.013 178.544 176.600 -0.116 0.000 0.998 8 E CA 0.271 56.609 56.400 -0.104 0.000 0.851 8 E CB -0.086 29.582 29.700 -0.053 0.000 0.795 8 E HN 0.400 nan 8.360 nan 0.000 0.492 9 R N 0.773 121.157 120.500 -0.193 0.000 2.236 9 R HA 0.090 4.431 4.340 0.001 0.000 0.208 9 R C 1.085 177.310 176.300 -0.125 0.000 1.036 9 R CA -0.033 55.965 56.100 -0.170 0.000 1.001 9 R CB 0.070 30.227 30.300 -0.237 0.000 0.896 9 R HN -0.111 nan 8.270 nan 0.000 0.464 10 S N 0.806 116.433 115.700 -0.121 0.000 2.563 10 S HA 0.093 4.563 4.470 0.001 0.000 0.284 10 S C -0.100 174.488 174.600 -0.020 0.000 1.331 10 S CA 0.068 58.230 58.200 -0.062 0.000 1.047 10 S CB 0.410 63.598 63.200 -0.021 0.000 0.859 10 S HN 0.104 nan 8.310 nan 0.000 0.514 11 R N 2.852 123.347 120.500 -0.008 0.000 2.538 11 R HA 0.233 4.574 4.340 0.001 0.000 0.292 11 R C -0.737 175.572 176.300 0.015 0.000 1.008 11 R CA -0.736 55.367 56.100 0.004 0.000 0.896 11 R CB 1.387 31.684 30.300 -0.005 0.000 1.187 11 R HN 0.710 nan 8.270 nan 0.000 0.440 12 K N 0.734 121.149 120.400 0.024 0.000 2.491 12 K HA 0.016 4.336 4.320 0.001 0.000 0.279 12 K C 0.857 177.468 176.600 0.018 0.000 1.026 12 K CA 1.813 58.116 56.287 0.026 0.000 1.070 12 K CB 0.080 32.596 32.500 0.028 0.000 0.887 12 K HN 0.793 nan 8.250 nan 0.000 0.481 13 G N 3.438 112.249 108.800 0.019 0.000 2.253 13 G HA2 -0.359 3.602 3.960 0.001 0.000 0.251 13 G HA3 -0.359 3.602 3.960 0.001 0.000 0.251 13 G C 0.229 175.135 174.900 0.011 0.000 0.998 13 G CA 0.401 45.510 45.100 0.014 0.000 0.621 13 G HN 0.724 nan 8.290 nan 0.000 0.524 14 R N 0.968 121.473 120.500 0.008 0.000 2.570 14 R HA 0.401 4.741 4.340 0.001 0.000 0.277 14 R C 0.275 176.577 176.300 0.005 0.000 1.039 14 R CA 0.028 56.130 56.100 0.004 0.000 1.065 14 R CB 0.298 30.596 30.300 -0.002 0.000 0.964 14 R HN 0.179 nan 8.270 nan 0.000 0.428 15 R N 2.005 122.507 120.500 0.005 0.000 2.787 15 R HA 0.402 4.742 4.340 0.001 0.000 0.271 15 R C 0.084 176.387 176.300 0.005 0.000 0.993 15 R CA -0.327 55.777 56.100 0.006 0.000 0.993 15 R CB 1.882 32.187 30.300 0.007 0.000 1.155 15 R HN 0.929 nan 8.270 nan 0.000 0.486 16 G N 1.033 109.837 108.800 0.007 0.000 3.110 16 G HA2 0.278 4.239 3.960 0.001 0.000 0.207 16 G HA3 0.278 4.239 3.960 0.001 0.000 0.207 16 G C -0.212 174.693 174.900 0.009 0.000 1.841 16 G CA -0.483 44.622 45.100 0.008 0.000 0.751 16 G HN 0.299 nan 8.290 nan 0.000 0.771 17 L N 1.089 122.319 121.223 0.010 0.000 2.456 17 L HA 0.300 4.641 4.340 0.001 0.000 0.272 17 L C -0.293 176.582 176.870 0.008 0.000 1.189 17 L CA 0.346 55.191 54.840 0.009 0.000 0.846 17 L CB 0.752 42.816 42.059 0.008 0.000 1.111 17 L HN 0.314 nan 8.230 nan 0.000 0.475 18 K N 4.807 125.212 120.400 0.008 0.000 2.579 18 K HA 0.329 4.650 4.320 0.001 0.000 0.225 18 K C 0.172 176.776 176.600 0.007 0.000 0.992 18 K CA -0.281 56.011 56.287 0.007 0.000 1.018 18 K CB 1.293 33.797 32.500 0.007 0.000 1.249 18 K HN 0.526 nan 8.250 nan 0.000 0.489 19 L N 1.114 122.341 121.223 0.007 0.000 2.585 19 L HA 0.171 4.512 4.340 0.001 0.000 0.226 19 L C 0.135 177.009 176.870 0.006 0.000 1.113 19 L CA -0.000 54.843 54.840 0.006 0.000 0.876 19 L CB 0.467 42.529 42.059 0.006 0.000 1.072 19 L HN 0.198 nan 8.230 nan 0.000 0.468 20 V N 0.053 119.971 119.914 0.006 0.000 2.409 20 V HA 0.188 4.309 4.120 0.001 0.000 0.291 20 V C 0.714 176.811 176.094 0.006 0.000 1.020 20 V CA -0.557 61.747 62.300 0.006 0.000 0.848 20 V CB 2.029 33.856 31.823 0.007 0.000 0.990 20 V HN 0.023 nan 8.190 nan 0.000 0.430 21 K N 4.514 124.917 120.400 0.005 0.000 2.005 21 K HA 0.233 4.553 4.320 0.001 0.000 0.206 21 K C 0.930 177.533 176.600 0.005 0.000 1.044 21 K CA 1.480 57.770 56.287 0.004 0.000 0.942 21 K CB 0.023 32.526 32.500 0.004 0.000 0.727 21 K HN 0.792 nan 8.250 nan 0.000 0.439 22 A N 1.490 124.313 122.820 0.005 0.000 2.786 22 A HA 0.353 4.673 4.320 0.001 0.000 0.346 22 A C -0.921 176.666 177.584 0.005 0.000 1.265 22 A CA -0.618 51.422 52.037 0.005 0.000 0.858 22 A CB 0.367 19.370 19.000 0.004 0.000 1.118 22 A HN 0.144 nan 8.150 nan 0.000 0.482 23 V N 4.705 124.622 119.914 0.006 0.000 2.450 23 V HA 0.334 4.454 4.120 0.001 0.000 0.281 23 V C -1.440 174.658 176.094 0.007 0.000 1.019 23 V CA -1.227 61.077 62.300 0.007 0.000 1.062 23 V CB 0.277 32.104 31.823 0.007 0.000 0.979 23 V HN 0.763 nan 8.190 nan 0.000 0.477 24 P HA 0.269 nan 4.420 nan 0.000 0.272 24 P C -1.075 176.229 177.300 0.008 0.000 1.230 24 P CA -0.585 62.519 63.100 0.007 0.000 0.788 24 P CB 0.713 32.417 31.700 0.007 0.000 0.949 25 K N 0.684 121.089 120.400 0.008 0.000 2.234 25 K HA 0.429 4.750 4.320 0.001 0.000 0.282 25 K C 1.125 177.731 176.600 0.010 0.000 1.039 25 K CA -0.019 56.273 56.287 0.009 0.000 0.928 25 K CB 0.505 33.009 32.500 0.008 0.000 1.039 25 K HN 0.454 nan 8.250 nan 0.000 0.470 26 A N 4.567 127.394 122.820 0.012 0.000 1.884 26 A HA -0.299 4.022 4.320 0.001 0.000 0.219 26 A C 1.599 179.193 177.584 0.017 0.000 1.197 26 A CA 2.307 54.353 52.037 0.015 0.000 0.637 26 A CB -0.904 18.107 19.000 0.017 0.000 0.827 26 A HN 0.954 nan 8.150 nan 0.000 0.450 27 E N -0.544 119.665 120.200 0.015 0.000 2.253 27 E HA -0.282 4.069 4.350 0.001 0.000 0.202 27 E C 0.782 177.391 176.600 0.015 0.000 1.014 27 E CA 1.551 57.960 56.400 0.015 0.000 0.823 27 E CB -0.567 29.140 29.700 0.011 0.000 0.736 27 E HN 0.605 nan 8.360 nan 0.000 0.478 28 D N 0.039 120.447 120.400 0.013 0.000 2.323 28 D HA -0.012 4.629 4.640 0.001 0.000 0.209 28 D C 1.594 177.901 176.300 0.013 0.000 0.973 28 D CA 0.559 54.566 54.000 0.012 0.000 0.874 28 D CB 0.334 41.140 40.800 0.009 0.000 0.930 28 D HN 0.256 nan 8.370 nan 0.000 0.521 29 L N -0.316 120.916 121.223 0.015 0.000 2.577 29 L HA 0.332 4.672 4.340 0.001 0.000 0.225 29 L C 0.751 177.632 176.870 0.018 0.000 1.053 29 L CA 0.450 55.297 54.840 0.013 0.000 0.866 29 L CB 0.208 42.273 42.059 0.010 0.000 1.132 29 L HN -0.126 nan 8.230 nan 0.000 0.486 30 I N 2.205 122.791 120.570 0.027 0.000 2.465 30 I HA 0.312 4.483 4.170 0.001 0.000 0.291 30 I C -2.215 173.941 176.117 0.066 0.000 1.014 30 I CA -1.787 59.540 61.300 0.045 0.000 1.093 30 I CB 2.403 40.430 38.000 0.045 0.000 1.267 30 I HN -0.128 nan 8.210 nan 0.000 0.431 31 P HA 0.023 nan 4.420 nan 0.000 0.268 31 P C 0.212 177.554 177.300 0.069 0.000 1.205 31 P CA -0.251 62.905 63.100 0.093 0.000 0.771 31 P CB 1.244 33.032 31.700 0.146 0.000 0.858 32 K N 3.465 123.880 120.400 0.024 0.000 2.052 32 K HA -0.233 4.088 4.320 0.001 0.000 0.215 32 K C 1.748 178.333 176.600 -0.024 0.000 1.053 32 K CA 2.180 58.468 56.287 0.002 0.000 0.934 32 K CB -0.393 32.101 32.500 -0.009 0.000 0.717 32 K HN 0.513 nan 8.250 nan 0.000 0.450 33 E N -0.815 119.333 120.200 -0.087 0.000 2.472 33 E HA -0.204 4.146 4.350 0.001 0.000 0.200 33 E C 1.000 177.460 176.600 -0.234 0.000 1.046 33 E CA 1.103 57.398 56.400 -0.174 0.000 0.871 33 E CB -0.244 29.307 29.700 -0.248 0.000 0.806 33 E HN 0.555 nan 8.360 nan 0.000 0.533 34 H N 0.215 119.286 119.070 0.000 0.000 2.750 34 H HA 0.303 4.859 4.556 0.001 0.000 0.263 34 H C 0.701 176.030 175.328 0.001 0.000 0.964 34 H CA -0.185 55.863 56.048 0.001 0.000 1.205 34 H CB 0.687 30.450 29.762 0.002 0.000 1.454 34 H HN 0.063 nan 8.280 nan 0.000 0.503 35 L N 2.182 123.465 121.223 0.101 0.000 2.453 35 L HA 0.093 4.433 4.340 0.001 0.000 0.272 35 L C 1.164 178.057 176.870 0.038 0.000 1.182 35 L CA 0.033 54.908 54.840 0.060 0.000 0.858 35 L CB 0.827 42.909 42.059 0.039 0.000 1.120 35 L HN -0.043 nan 8.230 nan 0.000 0.474 36 R N 1.985 122.504 120.500 0.032 0.000 2.489 36 R HA -0.041 4.299 4.340 0.001 0.000 0.287 36 R C 0.706 177.012 176.300 0.009 0.000 1.053 36 R CA -0.174 55.938 56.100 0.019 0.000 1.036 36 R CB 0.776 31.085 30.300 0.016 0.000 0.966 36 R HN 0.614 nan 8.270 nan 0.000 0.432 37 E N 2.886 123.087 120.200 0.001 0.000 2.021 37 E HA -0.003 4.347 4.350 0.001 0.000 0.189 37 E C -0.289 176.306 176.600 -0.008 0.000 0.980 37 E CA 0.966 57.363 56.400 -0.004 0.000 0.803 37 E CB 0.333 30.027 29.700 -0.009 0.000 0.766 37 E HN 0.413 nan 8.360 nan 0.000 0.449 38 V N 3.141 123.046 119.914 -0.015 0.000 2.370 38 V HA 0.318 4.438 4.120 0.001 0.000 0.279 38 V C -2.252 173.829 176.094 -0.023 0.000 1.029 38 V CA -1.820 60.466 62.300 -0.023 0.000 0.870 38 V CB 1.043 32.843 31.823 -0.038 0.000 0.984 38 V HN 0.164 nan 8.190 nan 0.000 0.451 39 P HA 0.168 nan 4.420 nan 0.000 0.267 39 P C -2.415 174.871 177.300 -0.023 0.000 1.200 39 P CA -0.790 62.304 63.100 -0.009 0.000 0.772 39 P CB -0.130 31.570 31.700 0.001 0.000 0.855 40 P HA 0.133 nan 4.420 nan 0.000 0.271 40 P C -0.413 176.883 177.300 -0.007 0.000 1.218 40 P CA -0.077 63.012 63.100 -0.018 0.000 0.780 40 P CB 0.768 32.480 31.700 0.020 0.000 0.901 41 R N 1.827 122.288 120.500 -0.065 0.000 4.556 41 R HA 0.198 4.538 4.340 0.001 0.000 0.197 41 R C -0.020 176.427 176.300 0.244 0.000 1.791 41 R CA -0.589 55.512 56.100 0.002 0.000 1.526 41 R CB -0.612 29.493 30.300 -0.324 0.000 1.410 41 R HN 0.350 nan 8.270 nan 0.000 0.826 42 L N 2.367 123.711 121.223 0.202 0.000 2.436 42 L HA 0.263 4.604 4.340 0.001 0.000 0.265 42 L C -1.527 175.478 176.870 0.225 0.000 1.168 42 L CA -2.417 52.573 54.840 0.250 0.000 0.815 42 L CB 0.085 42.227 42.059 0.138 0.000 1.109 42 L HN 0.220 nan 8.230 nan 0.000 0.462 43 P HA 0.090 nan 4.420 nan 0.000 0.269 43 P C -1.164 176.138 177.300 0.003 0.000 1.215 43 P CA -0.286 62.822 63.100 0.013 0.000 0.780 43 P CB 0.554 32.090 31.700 -0.272 0.000 0.898 44 E N 0.809 121.005 120.200 -0.007 0.000 2.346 44 E HA 0.359 4.710 4.350 0.001 0.000 0.239 44 E C -0.429 176.153 176.600 -0.030 0.000 0.943 44 E CA -0.719 55.679 56.400 -0.004 0.000 0.751 44 E CB 1.220 30.931 29.700 0.018 0.000 1.241 44 E HN 0.284 nan 8.360 nan 0.000 0.423 45 V N -0.612 119.278 119.914 -0.040 0.000 2.914 45 V HA 0.494 4.615 4.120 0.001 0.000 0.314 45 V C -0.208 175.874 176.094 -0.020 0.000 1.084 45 V CA -1.185 61.087 62.300 -0.047 0.000 0.963 45 V CB 2.130 33.900 31.823 -0.089 0.000 1.025 45 V HN 0.439 nan 8.190 nan 0.000 0.432 46 D N 1.104 121.496 120.400 -0.014 0.000 2.354 46 D HA 0.130 4.770 4.640 0.001 0.000 0.247 46 D C 0.670 176.976 176.300 0.010 0.000 1.138 46 D CA -0.213 53.786 54.000 -0.000 0.000 0.958 46 D CB 2.103 42.903 40.800 -0.000 0.000 1.144 46 D HN 0.805 nan 8.370 nan 0.000 0.458 47 E N -0.195 120.015 120.200 0.017 0.000 2.085 47 E HA -0.180 4.170 4.350 0.001 0.000 0.194 47 E C 2.028 178.651 176.600 0.039 0.000 0.994 47 E CA 0.599 57.016 56.400 0.030 0.000 0.801 47 E CB 0.001 29.716 29.700 0.024 0.000 0.743 47 E HN 0.499 nan 8.360 nan 0.000 0.453 48 L N 0.479 121.719 121.223 0.029 0.000 2.012 48 L HA -0.205 4.135 4.340 0.001 0.000 0.210 48 L C 2.336 179.230 176.870 0.039 0.000 1.073 48 L CA 1.785 56.645 54.840 0.033 0.000 0.748 48 L CB -0.470 41.602 42.059 0.021 0.000 0.891 48 L HN 0.278 nan 8.230 nan 0.000 0.431 49 T N 0.281 114.849 114.554 0.023 0.000 2.746 49 T HA -0.244 4.106 4.350 0.001 0.000 0.267 49 T C 1.755 176.485 174.700 0.049 0.000 1.039 49 T CA 1.639 63.747 62.100 0.013 0.000 1.142 49 T CB -0.316 68.536 68.868 -0.027 0.000 0.866 49 T HN 0.262 nan 8.240 nan 0.000 0.444 50 L N 1.125 122.390 121.223 0.069 0.000 2.012 50 L HA -0.099 4.241 4.340 0.001 0.000 0.210 50 L C 2.429 179.454 176.870 0.258 0.000 1.073 50 L CA 1.540 56.479 54.840 0.165 0.000 0.748 50 L CB -0.555 41.594 42.059 0.150 0.000 0.891 50 L HN 0.064 nan 8.230 nan 0.000 0.431 51 V N -0.312 119.702 119.914 0.166 0.000 2.343 51 V HA -0.276 3.844 4.120 0.001 0.000 0.247 51 V C 2.719 178.905 176.094 0.152 0.000 1.051 51 V CA 2.123 64.518 62.300 0.158 0.000 1.036 51 V CB -0.622 31.258 31.823 0.095 0.000 0.654 51 V HN 0.444 nan 8.190 nan 0.000 0.451 52 R N -1.100 119.471 120.500 0.118 0.000 2.092 52 R HA -0.169 4.172 4.340 0.001 0.000 0.231 52 R C 2.324 178.709 176.300 0.142 0.000 1.119 52 R CA 1.700 57.864 56.100 0.107 0.000 0.970 52 R CB -0.422 29.919 30.300 0.068 0.000 0.864 52 R HN 0.680 nan 8.270 nan 0.000 0.440 53 H N -0.393 118.688 119.070 0.019 0.000 2.270 53 H HA -0.169 4.388 4.556 0.001 0.000 0.299 53 H C 1.471 176.787 175.328 -0.020 0.000 1.077 53 H CA 2.049 58.069 56.048 -0.046 0.000 1.294 53 H CB -0.265 29.322 29.762 -0.292 0.000 1.371 53 H HN 0.155 nan 8.280 nan 0.000 0.491 54 Y N -0.143 120.214 120.300 0.094 0.000 2.293 54 Y HA -0.130 4.420 4.550 0.001 0.000 0.291 54 Y C 2.871 178.758 175.900 -0.022 0.000 1.137 54 Y CA 1.572 59.673 58.100 0.003 0.000 1.202 54 Y CB -0.537 37.961 38.460 0.065 0.000 0.990 54 Y HN 0.270 nan 8.280 nan 0.000 0.537 55 T N -0.864 113.775 114.554 0.142 0.000 2.821 55 T HA -0.126 4.224 4.350 0.001 0.000 0.267 55 T C 2.271 176.979 174.700 0.015 0.000 1.046 55 T CA 1.332 63.478 62.100 0.078 0.000 1.139 55 T CB -0.798 68.117 68.868 0.079 0.000 0.871 55 T HN 0.567 nan 8.240 nan 0.000 0.454 56 G N 1.288 110.108 108.800 0.033 0.000 2.418 56 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 56 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 56 G C 1.498 176.131 174.900 -0.446 0.000 1.158 56 G CA 0.333 45.409 45.100 -0.040 0.000 0.771 56 G HN 0.422 nan 8.290 nan 0.000 0.545 57 L N 1.496 122.440 121.223 -0.466 0.000 2.083 57 L HA -0.127 4.214 4.340 0.001 0.000 0.209 57 L C 3.315 180.028 176.870 -0.262 0.000 1.083 57 L CA 1.560 56.093 54.840 -0.511 0.000 0.752 57 L CB -0.373 41.481 42.059 -0.341 0.000 0.899 57 L HN 0.470 nan 8.230 nan 0.000 0.433 58 S N -0.277 115.347 115.700 -0.127 0.000 2.423 58 S HA -0.181 4.290 4.470 0.001 0.000 0.231 58 S C 1.954 176.512 174.600 -0.071 0.000 1.014 58 S CA 0.688 58.854 58.200 -0.056 0.000 0.965 58 S CB -0.287 62.912 63.200 -0.001 0.000 0.785 58 S HN 0.383 nan 8.310 nan 0.000 0.495 59 R N 0.543 120.978 120.500 -0.109 0.000 2.299 59 R HA 0.276 4.616 4.340 0.001 0.000 0.197 59 R C 1.445 177.674 176.300 -0.118 0.000 0.971 59 R CA 0.387 56.434 56.100 -0.088 0.000 1.030 59 R CB 0.005 30.262 30.300 -0.072 0.000 0.932 59 R HN 0.361 nan 8.270 nan 0.000 0.477 60 R N -0.020 120.368 120.500 -0.187 0.000 2.609 60 R HA 0.128 4.469 4.340 0.001 0.000 0.326 60 R C -0.343 175.894 176.300 -0.105 0.000 1.090 60 R CA -0.101 55.889 56.100 -0.183 0.000 1.072 60 R CB 0.502 30.604 30.300 -0.330 0.000 1.330 60 R HN -0.065 nan 8.270 nan 0.000 0.572 61 Q N 0.477 120.242 119.800 -0.058 0.000 2.416 61 Q HA 0.438 4.779 4.340 0.001 0.000 0.281 61 Q C -1.345 174.680 176.000 0.041 0.000 1.067 61 Q CA -0.858 54.944 55.803 -0.001 0.000 0.809 61 Q CB 2.289 31.025 28.738 -0.004 0.000 1.418 61 Q HN 0.030 nan 8.270 nan 0.000 0.411 62 V N -0.555 119.421 119.914 0.103 0.000 3.001 62 V HA 1.117 5.238 4.120 0.001 0.000 0.314 62 V C -0.272 175.970 176.094 0.247 0.000 1.099 62 V CA 0.062 62.458 62.300 0.159 0.000 0.989 62 V CB 1.584 33.508 31.823 0.168 0.000 1.040 62 V HN 0.885 nan 8.190 nan 0.000 0.434 63 G N 0.207 109.163 108.800 0.259 0.000 2.663 63 G HA2 0.495 4.455 3.960 0.001 0.000 0.299 63 G HA3 0.495 4.455 3.960 0.001 0.000 0.299 63 G C 0.033 175.030 174.900 0.162 0.000 1.372 63 G CA 0.093 45.270 45.100 0.129 0.000 0.781 63 G HN 1.013 nan 8.290 nan 0.000 0.491 64 V N 0.234 120.126 119.914 -0.036 0.000 2.469 64 V HA -0.111 4.009 4.120 0.001 0.000 0.251 64 V C 2.365 178.544 176.094 0.141 0.000 1.064 64 V CA 2.374 64.725 62.300 0.085 0.000 1.066 64 V CB -0.453 31.379 31.823 0.016 0.000 0.667 64 V HN 0.642 nan 8.190 nan 0.000 0.461 65 D N 0.183 120.651 120.400 0.113 0.000 2.263 65 D HA -0.109 4.532 4.640 0.001 0.000 0.208 65 D C 2.233 178.588 176.300 0.091 0.000 0.971 65 D CA 1.814 55.882 54.000 0.113 0.000 0.867 65 D CB 0.001 40.857 40.800 0.094 0.000 0.929 65 D HN 0.692 nan 8.370 nan 0.000 0.492 66 T N -5.021 109.597 114.554 0.107 0.000 2.964 66 T HA 0.185 4.536 4.350 0.001 0.000 0.249 66 T C 0.724 175.487 174.700 0.104 0.000 1.000 66 T CA -0.058 62.095 62.100 0.088 0.000 0.992 66 T CB 0.671 69.585 68.868 0.076 0.000 1.087 66 T HN -0.148 nan 8.240 nan 0.000 0.489 67 T N 1.880 116.537 114.554 0.172 0.000 2.903 67 T HA 0.553 4.903 4.350 0.001 0.000 0.299 67 T C -1.643 173.229 174.700 0.287 0.000 1.093 67 T CA -0.706 61.504 62.100 0.182 0.000 1.002 67 T CB 1.836 70.771 68.868 0.111 0.000 1.127 67 T HN 0.159 nan 8.240 nan 0.000 0.488 68 F N 2.708 122.717 119.950 0.099 0.000 2.504 68 F HA 0.370 4.897 4.527 0.001 0.000 0.369 68 F C -0.843 174.978 175.800 0.035 0.000 1.082 68 F CA -1.279 56.773 58.000 0.086 0.000 1.216 68 F CB -0.056 39.010 39.000 0.111 0.000 1.108 68 F HN 0.554 nan 8.300 nan 0.000 0.554 69 Y N 7.966 128.041 120.300 -0.375 0.000 2.747 69 Y HA 0.306 4.857 4.550 0.001 0.000 0.362 69 Y C -1.882 173.622 175.900 -0.661 0.000 1.026 69 Y CA -2.238 55.548 58.100 -0.524 0.000 1.135 69 Y CB 0.558 38.779 38.460 -0.398 0.000 1.175 69 Y HN 0.415 nan 8.280 nan 0.000 0.643 70 P HA -0.015 nan 4.420 nan 0.000 0.262 70 P C -0.458 176.619 177.300 -0.372 0.000 1.647 70 P CA 0.473 63.128 63.100 -0.742 0.000 0.865 70 P CB -0.314 30.692 31.700 -1.156 0.000 1.834 71 L N 0.543 121.632 121.223 -0.223 0.000 2.385 71 L HA 0.256 4.596 4.340 0.001 0.000 0.281 71 L C 1.477 178.276 176.870 -0.118 0.000 1.106 71 L CA -0.393 54.371 54.840 -0.126 0.000 0.856 71 L CB 0.182 42.200 42.059 -0.069 0.000 1.186 71 L HN 0.096 nan 8.230 nan 0.000 0.453 72 G N 1.252 109.983 108.800 -0.116 0.000 2.491 72 G HA2 0.199 4.160 3.960 0.001 0.000 0.238 72 G HA3 0.199 4.160 3.960 0.001 0.000 0.238 72 G C 0.750 175.639 174.900 -0.017 0.000 1.277 72 G CA 0.093 45.134 45.100 -0.099 0.000 0.851 72 G HN 0.743 nan 8.290 nan 0.000 0.573 73 S N -0.540 115.165 115.700 0.009 0.000 2.929 73 S HA -0.252 4.218 4.470 0.001 0.000 0.271 73 S C 1.513 176.105 174.600 -0.014 0.000 1.295 73 S CA 1.079 59.298 58.200 0.031 0.000 1.277 73 S CB -1.489 61.733 63.200 0.036 0.000 1.557 73 S HN 0.886 nan 8.310 nan 0.000 0.666 74 C N 0.095 119.385 119.300 -0.017 0.000 3.270 74 C HA 0.339 4.799 4.460 0.001 0.000 0.369 74 C C 1.108 176.121 174.990 0.039 0.000 1.326 74 C CA 0.420 59.431 59.018 -0.011 0.000 1.846 74 C CB -0.344 27.337 27.740 -0.097 0.000 2.534 74 C HN 0.724 nan 8.230 nan 0.000 0.649 75 T N 2.695 117.258 114.554 0.015 0.000 3.357 75 T HA -0.158 4.192 4.350 0.001 0.000 0.422 75 T C 0.059 174.784 174.700 0.041 0.000 0.768 75 T CA 0.631 62.752 62.100 0.036 0.000 2.153 75 T CB -0.902 67.984 68.868 0.029 0.000 1.688 75 T HN 0.416 nan 8.240 nan 0.000 0.659 76 M N 1.976 121.544 119.600 -0.054 0.000 3.596 76 M HA 0.115 4.596 4.480 0.001 0.000 0.219 76 M C 0.972 177.276 176.300 0.008 0.000 1.471 76 M CA 0.363 55.591 55.300 -0.120 0.000 1.644 76 M CB -0.811 31.631 32.600 -0.264 0.000 1.083 76 M HN 0.509 nan 8.290 nan 0.000 0.579 77 K N -0.150 120.281 120.400 0.053 0.000 2.090 77 K HA 0.261 4.581 4.320 0.001 0.000 0.250 77 K C -0.300 176.350 176.600 0.084 0.000 1.004 77 K CA -0.779 55.551 56.287 0.072 0.000 0.919 77 K CB 0.890 33.410 32.500 0.032 0.000 1.045 77 K HN 0.129 nan 8.250 nan 0.000 0.471 78 Y N 1.891 122.188 120.300 -0.005 0.000 2.712 78 Y HA -0.031 4.519 4.550 0.001 0.000 0.333 78 Y C -0.982 174.880 175.900 -0.063 0.000 1.225 78 Y CA 0.047 58.135 58.100 -0.020 0.000 1.499 78 Y CB 0.119 38.573 38.460 -0.010 0.000 1.288 78 Y HN 0.649 nan 8.280 nan 0.000 0.575 79 N N 8.170 126.456 118.700 -0.691 0.000 2.527 79 N HA 0.271 5.011 4.740 0.001 0.000 0.236 79 N C -2.904 171.893 175.510 -1.188 0.000 0.999 79 N CA -1.591 51.048 53.050 -0.685 0.000 0.935 79 N CB 0.675 38.986 38.487 -0.293 0.000 1.132 79 N HN 0.397 nan 8.380 nan 0.000 0.511 80 P HA -0.008 nan 4.420 nan 0.000 0.263 80 P C 0.201 177.206 177.300 -0.491 0.000 1.195 80 P CA -0.122 62.420 63.100 -0.930 0.000 0.762 80 P CB 1.106 32.333 31.700 -0.789 0.000 0.799 81 K N 2.479 122.772 120.400 -0.179 0.000 2.281 81 K HA -0.139 4.181 4.320 0.001 0.000 0.203 81 K C 1.748 178.336 176.600 -0.020 0.000 1.046 81 K CA 0.869 57.129 56.287 -0.045 0.000 0.938 81 K CB -0.971 31.560 32.500 0.051 0.000 0.737 81 K HN 0.341 nan 8.250 nan 0.000 0.458 82 L N 0.353 121.551 121.223 -0.042 0.000 2.042 82 L HA -0.236 4.105 4.340 0.001 0.000 0.210 82 L C 1.656 178.622 176.870 0.160 0.000 1.076 82 L CA 1.936 56.809 54.840 0.055 0.000 0.749 82 L CB -0.468 41.632 42.059 0.069 0.000 0.893 82 L HN 0.383 nan 8.230 nan 0.000 0.432 83 H N -1.180 117.905 119.070 0.025 0.000 2.456 83 H HA -0.082 4.474 4.556 0.001 0.000 0.296 83 H C 1.808 177.145 175.328 0.015 0.000 1.079 83 H CA 0.722 56.784 56.048 0.024 0.000 1.322 83 H CB 0.227 29.978 29.762 -0.019 0.000 1.388 83 H HN 0.421 nan 8.280 nan 0.000 0.538 84 E N 0.890 121.161 120.200 0.119 0.000 2.106 84 E HA -0.149 4.202 4.350 0.001 0.000 0.192 84 E C 2.112 178.757 176.600 0.075 0.000 0.984 84 E CA 0.765 57.206 56.400 0.069 0.000 0.806 84 E CB -0.049 29.672 29.700 0.035 0.000 0.750 84 E HN 0.459 nan 8.360 nan 0.000 0.458 85 E N 1.070 121.320 120.200 0.084 0.000 2.150 85 E HA -0.038 4.312 4.350 0.001 0.000 0.193 85 E C 1.810 178.473 176.600 0.106 0.000 0.985 85 E CA 1.147 57.595 56.400 0.080 0.000 0.814 85 E CB -0.203 29.543 29.700 0.076 0.000 0.752 85 E HN 0.163 nan 8.360 nan 0.000 0.466 86 A N 0.711 123.617 122.820 0.142 0.000 1.898 86 A HA 0.008 4.328 4.320 0.001 0.000 0.216 86 A C 2.418 180.121 177.584 0.199 0.000 1.181 86 A CA 1.871 54.014 52.037 0.176 0.000 0.620 86 A CB -0.906 18.203 19.000 0.182 0.000 0.819 86 A HN 0.362 nan 8.150 nan 0.000 0.442 87 A N -0.544 122.353 122.820 0.128 0.000 1.969 87 A HA -0.106 4.214 4.320 0.001 0.000 0.218 87 A C 2.207 179.890 177.584 0.164 0.000 1.169 87 A CA 1.448 53.556 52.037 0.117 0.000 0.635 87 A CB -0.476 18.547 19.000 0.037 0.000 0.810 87 A HN 0.531 nan 8.150 nan 0.000 0.445 88 R N -0.738 119.829 120.500 0.112 0.000 2.120 88 R HA -0.111 4.229 4.340 0.001 0.000 0.234 88 R C 1.394 177.724 176.300 0.049 0.000 1.123 88 R CA 1.191 57.334 56.100 0.071 0.000 0.975 88 R CB -0.306 30.020 30.300 0.044 0.000 0.866 88 R HN 0.378 nan 8.270 nan 0.000 0.446 89 L N -0.139 121.108 121.223 0.040 0.000 2.353 89 L HA -0.094 4.247 4.340 0.001 0.000 0.220 89 L C 0.791 177.423 176.870 -0.398 0.000 1.133 89 L CA 1.564 56.292 54.840 -0.186 0.000 0.798 89 L CB -0.296 41.598 42.059 -0.275 0.000 0.922 89 L HN 0.136 nan 8.230 nan 0.000 0.445 90 F N -2.154 117.822 119.950 0.044 0.000 2.764 90 F HA 0.387 4.915 4.527 0.001 0.000 0.310 90 F C 1.712 177.561 175.800 0.082 0.000 1.124 90 F CA 0.106 58.164 58.000 0.097 0.000 1.252 90 F CB -0.799 38.364 39.000 0.271 0.000 1.010 90 F HN -0.085 nan 8.300 nan 0.000 0.518 91 A N -0.710 122.203 122.820 0.155 0.000 1.933 91 A HA -0.115 4.205 4.320 0.001 0.000 0.218 91 A C 1.092 178.706 177.584 0.051 0.000 1.175 91 A CA 1.384 53.477 52.037 0.094 0.000 0.628 91 A CB -0.325 18.704 19.000 0.048 0.000 0.814 91 A HN 0.142 nan 8.150 nan 0.000 0.444 92 D N 0.420 120.837 120.400 0.028 0.000 2.767 92 D HA 0.442 5.082 4.640 0.001 0.000 0.241 92 D C -0.849 175.454 176.300 0.005 0.000 1.187 92 D CA 0.338 54.341 54.000 0.006 0.000 0.999 92 D CB 0.260 41.056 40.800 -0.006 0.000 1.042 92 D HN 0.266 nan 8.370 nan 0.000 0.510 93 L N 0.782 122.003 121.223 -0.003 0.000 2.408 93 L HA 0.268 4.608 4.340 0.001 0.000 0.268 93 L C -0.202 176.631 176.870 -0.061 0.000 0.986 93 L CA -0.855 53.971 54.840 -0.023 0.000 0.820 93 L CB 3.035 45.062 42.059 -0.053 0.000 1.303 93 L HN 0.203 nan 8.230 nan 0.000 0.411 94 H N 5.127 124.125 119.070 -0.120 0.000 2.467 94 H HA 0.280 4.836 4.556 0.001 0.000 0.326 94 H C -1.934 173.270 175.328 -0.207 0.000 1.094 94 H CA -1.845 54.097 56.048 -0.175 0.000 1.253 94 H CB 2.418 32.119 29.762 -0.102 0.000 1.439 94 H HN 0.362 nan 8.280 nan 0.000 0.479 95 P HA -0.182 nan 4.420 nan 0.000 0.220 95 P C 0.083 177.423 177.300 0.067 0.000 1.144 95 P CA 1.288 64.131 63.100 -0.429 0.000 0.800 95 P CB 0.138 31.079 31.700 -1.264 0.000 0.772 96 Y N -0.133 120.465 120.300 0.497 0.000 2.607 96 Y HA 0.212 4.763 4.550 0.001 0.000 0.266 96 Y C 1.465 177.471 175.900 0.177 0.000 1.178 96 Y CA -1.374 56.938 58.100 0.354 0.000 1.226 96 Y CB -0.895 37.753 38.460 0.314 0.000 1.144 96 Y HN 0.163 nan 8.280 nan 0.000 0.528 97 Q N -0.260 119.706 119.800 0.277 0.000 2.368 97 Q HA 0.125 4.465 4.340 0.001 0.000 0.237 97 Q C -0.450 175.618 176.000 0.112 0.000 0.987 97 Q CA -0.791 55.082 55.803 0.117 0.000 0.896 97 Q CB 0.846 29.629 28.738 0.074 0.000 1.241 97 Q HN 0.138 nan 8.270 nan 0.000 0.485 98 D N 2.736 123.175 120.400 0.066 0.000 2.570 98 D HA -0.055 4.586 4.640 0.001 0.000 0.243 98 D C -1.369 174.966 176.300 0.059 0.000 1.171 98 D CA -1.209 52.825 54.000 0.057 0.000 0.879 98 D CB 0.923 41.742 40.800 0.031 0.000 1.143 98 D HN 0.380 nan 8.370 nan 0.000 0.511 99 P HA -0.197 nan 4.420 nan 0.000 0.220 99 P C 0.898 178.231 177.300 0.055 0.000 1.144 99 P CA 0.995 64.133 63.100 0.063 0.000 0.800 99 P CB 0.187 31.936 31.700 0.081 0.000 0.772 100 R N -0.193 120.333 120.500 0.043 0.000 2.280 100 R HA -0.000 4.340 4.340 0.001 0.000 0.207 100 R C 1.693 178.012 176.300 0.033 0.000 1.043 100 R CA 1.593 57.714 56.100 0.035 0.000 1.006 100 R CB -0.571 29.740 30.300 0.018 0.000 0.885 100 R HN 0.348 nan 8.270 nan 0.000 0.467 101 T N -4.292 110.280 114.554 0.031 0.000 3.085 101 T HA 0.350 4.700 4.350 0.001 0.000 0.264 101 T C 0.829 175.543 174.700 0.024 0.000 1.019 101 T CA 0.034 62.148 62.100 0.024 0.000 0.910 101 T CB 1.073 69.951 68.868 0.017 0.000 1.059 101 T HN 0.068 nan 8.240 nan 0.000 0.542 102 A N 0.591 123.428 122.820 0.027 0.000 2.616 102 A HA 0.390 4.711 4.320 0.001 0.000 0.294 102 A C 1.781 179.378 177.584 0.021 0.000 1.091 102 A CA -0.415 51.627 52.037 0.009 0.000 0.971 102 A CB 0.065 19.052 19.000 -0.022 0.000 1.222 102 A HN 0.213 nan 8.150 nan 0.000 0.521 103 Q N -0.035 119.801 119.800 0.061 0.000 2.226 103 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 103 Q C 1.982 178.025 176.000 0.071 0.000 0.975 103 Q CA 1.721 57.591 55.803 0.111 0.000 0.866 103 Q CB -0.373 28.452 28.738 0.146 0.000 0.915 103 Q HN 0.687 nan 8.270 nan 0.000 0.440 104 G N 0.590 109.433 108.800 0.071 0.000 2.402 104 G HA2 -0.143 3.817 3.960 0.001 0.000 0.216 104 G HA3 -0.143 3.817 3.960 0.001 0.000 0.216 104 G C 1.541 176.481 174.900 0.067 0.000 1.162 104 G CA 1.040 46.195 45.100 0.092 0.000 0.777 104 G HN 0.454 nan 8.290 nan 0.000 0.539 105 A N 0.490 123.352 122.820 0.069 0.000 1.897 105 A HA 0.161 4.481 4.320 0.001 0.000 0.215 105 A C 2.325 179.862 177.584 -0.078 0.000 1.181 105 A CA 1.098 53.128 52.037 -0.012 0.000 0.620 105 A CB -0.352 18.419 19.000 -0.381 0.000 0.821 105 A HN 0.262 nan 8.150 nan 0.000 0.443 106 L N -0.000 121.144 121.223 -0.131 0.000 2.083 106 L HA -0.116 4.225 4.340 0.001 0.000 0.209 106 L C 2.535 179.158 176.870 -0.412 0.000 1.083 106 L CA 2.145 56.887 54.840 -0.164 0.000 0.752 106 L CB -1.343 40.689 42.059 -0.046 0.000 0.899 106 L HN 0.598 nan 8.230 nan 0.000 0.433 107 R N 0.040 120.163 120.500 -0.628 0.000 2.081 107 R HA -0.189 4.152 4.340 0.001 0.000 0.235 107 R C 2.437 178.454 176.300 -0.471 0.000 1.131 107 R CA 1.437 56.876 56.100 -1.101 0.000 0.960 107 R CB -0.345 29.591 30.300 -0.607 0.000 0.856 107 R HN 0.333 nan 8.270 nan 0.000 0.436 108 L N 0.367 121.386 121.223 -0.340 0.000 2.046 108 L HA -0.146 4.194 4.340 0.001 0.000 0.208 108 L C 2.370 179.094 176.870 -0.243 0.000 1.077 108 L CA 1.472 56.067 54.840 -0.409 0.000 0.747 108 L CB -0.107 41.557 42.059 -0.659 0.000 0.896 108 L HN 0.337 nan 8.230 nan 0.000 0.432 109 M N -1.786 117.730 119.600 -0.141 0.000 2.117 109 M HA -0.259 4.221 4.480 0.001 0.000 0.262 109 M C 2.074 178.306 176.300 -0.113 0.000 1.065 109 M CA 2.157 57.410 55.300 -0.080 0.000 1.114 109 M CB -0.618 31.986 32.600 0.006 0.000 1.361 109 M HN 0.495 nan 8.290 nan 0.000 0.408 110 W N 1.808 122.927 121.300 -0.302 0.000 2.354 110 W HA -0.181 4.479 4.660 0.001 0.000 0.315 110 W C 2.074 178.425 176.519 -0.280 0.000 1.206 110 W CA 1.815 59.006 57.345 -0.258 0.000 1.290 110 W CB -0.321 28.974 29.460 -0.274 0.000 1.152 110 W HN 0.194 nan 8.180 nan 0.000 0.489 111 E N -0.123 119.884 120.200 -0.321 0.000 2.058 111 E HA -0.290 4.060 4.350 0.001 0.000 0.194 111 E C 2.039 177.921 176.600 -1.196 0.000 0.997 111 E CA 1.638 57.605 56.400 -0.722 0.000 0.801 111 E CB -0.815 28.814 29.700 -0.118 0.000 0.746 111 E HN 0.245 nan 8.360 nan 0.000 0.450 112 L N 0.968 121.892 121.223 -0.499 0.000 2.042 112 L HA -0.096 4.245 4.340 0.001 0.000 0.210 112 L C 2.224 178.845 176.870 -0.416 0.000 1.076 112 L CA 2.299 56.948 54.840 -0.318 0.000 0.749 112 L CB -0.968 41.040 42.059 -0.085 0.000 0.893 112 L HN 0.114 nan 8.230 nan 0.000 0.432 113 G N -1.111 107.432 108.800 -0.428 0.000 2.440 113 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 113 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 113 G C 1.410 176.041 174.900 -0.448 0.000 1.154 113 G CA 0.754 45.626 45.100 -0.380 0.000 0.767 113 G HN 0.452 nan 8.290 nan 0.000 0.552 114 E N 0.321 120.095 120.200 -0.710 0.000 2.072 114 E HA -0.096 4.254 4.350 0.001 0.000 0.191 114 E C 2.292 178.712 176.600 -0.299 0.000 0.985 114 E CA 0.782 56.820 56.400 -0.605 0.000 0.801 114 E CB -0.435 28.723 29.700 -0.903 0.000 0.750 114 E HN 0.564 nan 8.360 nan 0.000 0.452 115 Y N 0.960 121.090 120.300 -0.283 0.000 2.181 115 Y HA -0.092 4.459 4.550 0.001 0.000 0.288 115 Y C 2.504 178.291 175.900 -0.189 0.000 1.146 115 Y CA 0.438 58.405 58.100 -0.221 0.000 1.164 115 Y CB -1.085 37.236 38.460 -0.232 0.000 0.982 115 Y HN -0.032 nan 8.280 nan 0.000 0.515 116 L N -0.175 121.003 121.223 -0.075 0.000 2.093 116 L HA -0.205 4.136 4.340 0.001 0.000 0.208 116 L C 2.265 179.080 176.870 -0.092 0.000 1.085 116 L CA 1.454 56.224 54.840 -0.117 0.000 0.755 116 L CB -0.522 41.419 42.059 -0.196 0.000 0.904 116 L HN 0.167 nan 8.230 nan 0.000 0.435 117 K N 0.035 120.364 120.400 -0.118 0.000 2.148 117 K HA -0.072 4.248 4.320 0.001 0.000 0.204 117 K C 2.220 178.776 176.600 -0.074 0.000 1.050 117 K CA 1.103 57.329 56.287 -0.101 0.000 0.942 117 K CB -0.114 32.312 32.500 -0.124 0.000 0.724 117 K HN 0.264 nan 8.250 nan 0.000 0.446 118 A N 1.215 123.998 122.820 -0.063 0.000 1.897 118 A HA -0.080 4.240 4.320 0.001 0.000 0.215 118 A C 2.036 179.596 177.584 -0.041 0.000 1.181 118 A CA 1.080 53.090 52.037 -0.045 0.000 0.620 118 A CB -0.443 18.541 19.000 -0.027 0.000 0.821 118 A HN 0.139 nan 8.150 nan 0.000 0.443 119 L N -0.163 121.044 121.223 -0.026 0.000 2.217 119 L HA -0.091 4.250 4.340 0.001 0.000 0.211 119 L C 2.663 179.516 176.870 -0.028 0.000 1.107 119 L CA 1.642 56.476 54.840 -0.010 0.000 0.783 119 L CB -0.264 41.830 42.059 0.058 0.000 0.919 119 L HN 0.652 nan 8.230 nan 0.000 0.442 120 T N -5.136 109.387 114.554 -0.050 0.000 3.015 120 T HA 0.248 4.599 4.350 0.001 0.000 0.250 120 T C 1.430 176.072 174.700 -0.097 0.000 1.057 120 T CA 0.452 62.493 62.100 -0.097 0.000 1.066 120 T CB 0.668 69.473 68.868 -0.105 0.000 0.959 120 T HN 0.326 nan 8.240 nan 0.000 0.488 121 G N 1.866 110.626 108.800 -0.067 0.000 2.137 121 G HA2 -0.175 3.786 3.960 0.001 0.000 0.237 121 G HA3 -0.175 3.786 3.960 0.001 0.000 0.237 121 G C -0.036 174.838 174.900 -0.043 0.000 1.002 121 G CA 0.111 45.181 45.100 -0.049 0.000 0.702 121 G HN 0.442 nan 8.290 nan 0.000 0.515 122 M N 0.098 119.665 119.600 -0.056 0.000 2.444 122 M HA 0.393 4.874 4.480 0.001 0.000 0.319 122 M C 0.871 177.144 176.300 -0.045 0.000 1.183 122 M CA -0.509 54.761 55.300 -0.050 0.000 1.032 122 M CB 0.908 33.469 32.600 -0.065 0.000 1.569 122 M HN 0.003 nan 8.290 nan 0.000 0.468 123 D N 0.581 120.960 120.400 -0.034 0.000 2.277 123 D HA 0.267 4.908 4.640 0.001 0.000 0.209 123 D C 0.141 176.420 176.300 -0.035 0.000 0.970 123 D CA 0.635 54.620 54.000 -0.025 0.000 0.874 123 D CB 0.625 41.422 40.800 -0.005 0.000 0.982 123 D HN 0.591 nan 8.370 nan 0.000 0.504 124 A N 0.235 123.027 122.820 -0.046 0.000 2.539 124 A HA 0.732 5.052 4.320 0.001 0.000 0.296 124 A C -1.347 176.201 177.584 -0.060 0.000 1.073 124 A CA -0.567 51.441 52.037 -0.049 0.000 0.700 124 A CB 2.057 21.033 19.000 -0.040 0.000 1.296 124 A HN 0.081 nan 8.150 nan 0.000 0.405 125 I N 0.246 120.776 120.570 -0.066 0.000 2.775 125 I HA 0.583 4.753 4.170 0.001 0.000 0.295 125 I C -0.782 175.298 176.117 -0.062 0.000 1.287 125 I CA -0.108 61.151 61.300 -0.069 0.000 1.029 125 I CB 2.436 40.377 38.000 -0.097 0.000 1.282 125 I HN 0.721 nan 8.210 nan 0.000 0.426 126 T N 6.535 121.061 114.554 -0.046 0.000 2.823 126 T HA 0.532 4.883 4.350 0.001 0.000 0.279 126 T C 0.329 175.010 174.700 -0.032 0.000 0.998 126 T CA -0.483 61.595 62.100 -0.037 0.000 0.994 126 T CB 0.976 69.829 68.868 -0.024 0.000 0.960 126 T HN 0.547 nan 8.240 nan 0.000 0.448 127 L N 3.671 124.879 121.223 -0.024 0.000 2.667 127 L HA 0.356 4.697 4.340 0.001 0.000 0.232 127 L C 2.185 179.069 176.870 0.023 0.000 1.138 127 L CA -0.052 54.779 54.840 -0.015 0.000 0.921 127 L CB -0.042 42.002 42.059 -0.026 0.000 1.180 127 L HN 0.731 nan 8.230 nan 0.000 0.487 128 E N 1.762 121.979 120.200 0.030 0.000 2.028 128 E HA -0.047 4.304 4.350 0.001 0.000 0.191 128 E C -1.345 175.290 176.600 0.059 0.000 0.988 128 E CA 0.160 56.594 56.400 0.056 0.000 0.799 128 E CB -0.542 29.186 29.700 0.047 0.000 0.755 128 E HN 0.195 nan 8.360 nan 0.000 0.447 129 P HA -0.130 nan 4.420 nan 0.000 0.263 129 P C -0.569 176.846 177.300 0.192 0.000 1.175 129 P CA 0.754 63.873 63.100 0.032 0.000 0.761 129 P CB 1.136 32.756 31.700 -0.133 0.000 0.794 130 A N 2.403 125.468 122.820 0.409 0.000 2.169 130 A HA 0.411 4.731 4.320 0.001 0.000 0.212 130 A C 0.965 178.561 177.584 0.020 0.000 1.153 130 A CA 1.387 53.499 52.037 0.125 0.000 0.756 130 A CB -0.279 18.720 19.000 -0.001 0.000 0.813 130 A HN 0.787 nan 8.150 nan 0.000 0.471 131 A N -3.371 119.504 122.820 0.092 0.000 2.540 131 A HA 0.544 4.864 4.320 0.001 0.000 0.291 131 A C 1.044 178.698 177.584 0.116 0.000 1.083 131 A CA 0.127 52.197 52.037 0.057 0.000 0.650 131 A CB -0.581 18.403 19.000 -0.026 0.000 1.292 131 A HN 0.749 nan 8.150 nan 0.000 0.435 132 G N -0.019 108.882 108.800 0.168 0.000 2.459 132 G HA2 0.099 4.060 3.960 0.001 0.000 0.217 132 G HA3 0.099 4.060 3.960 0.001 0.000 0.217 132 G C 1.580 176.295 174.900 -0.308 0.000 1.183 132 G CA 1.960 47.030 45.100 -0.048 0.000 0.776 132 G HN 1.844 nan 8.290 nan 0.000 0.552 133 A N -0.468 122.300 122.820 -0.086 0.000 2.019 133 A HA -0.090 4.231 4.320 0.001 0.000 0.219 133 A C 2.056 179.642 177.584 0.003 0.000 1.164 133 A CA 1.845 53.852 52.037 -0.050 0.000 0.644 133 A CB -0.715 18.301 19.000 0.026 0.000 0.805 133 A HN 0.642 nan 8.150 nan 0.000 0.449 134 H N -1.051 117.965 119.070 -0.090 0.000 2.428 134 H HA -0.045 4.512 4.556 0.001 0.000 0.296 134 H C 2.277 177.569 175.328 -0.060 0.000 1.062 134 H CA 0.726 56.740 56.048 -0.057 0.000 1.350 134 H CB 0.007 29.746 29.762 -0.037 0.000 1.403 134 H HN 0.498 nan 8.280 nan 0.000 0.533 135 G N 0.409 109.157 108.800 -0.088 0.000 2.402 135 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 135 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 135 G C 1.469 176.344 174.900 -0.042 0.000 1.162 135 G CA 0.622 45.661 45.100 -0.101 0.000 0.777 135 G HN 0.462 nan 8.290 nan 0.000 0.539 136 E N -0.297 119.811 120.200 -0.154 0.000 2.058 136 E HA -0.153 4.198 4.350 0.001 0.000 0.194 136 E C 2.371 178.904 176.600 -0.112 0.000 0.997 136 E CA 1.005 57.332 56.400 -0.121 0.000 0.801 136 E CB -0.225 29.366 29.700 -0.182 0.000 0.746 136 E HN 0.332 nan 8.360 nan 0.000 0.450 137 L N 1.003 122.191 121.223 -0.059 0.000 2.012 137 L HA -0.182 4.159 4.340 0.001 0.000 0.210 137 L C 2.219 179.078 176.870 -0.018 0.000 1.073 137 L CA 1.985 56.813 54.840 -0.020 0.000 0.748 137 L CB -0.782 41.298 42.059 0.035 0.000 0.891 137 L HN 0.053 nan 8.230 nan 0.000 0.431 138 T N -0.530 113.991 114.554 -0.056 0.000 2.708 138 T HA -0.127 4.224 4.350 0.001 0.000 0.266 138 T C 1.679 176.408 174.700 0.049 0.000 1.037 138 T CA 1.393 63.469 62.100 -0.040 0.000 1.146 138 T CB -0.955 67.852 68.868 -0.103 0.000 0.865 138 T HN 0.601 nan 8.240 nan 0.000 0.435 139 G N 1.564 110.438 108.800 0.122 0.000 2.418 139 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 139 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 139 G C 1.417 176.414 174.900 0.162 0.000 1.158 139 G CA 0.392 45.639 45.100 0.245 0.000 0.771 139 G HN 0.385 nan 8.290 nan 0.000 0.545 140 I N 0.595 121.193 120.570 0.046 0.000 2.439 140 I HA 0.001 4.171 4.170 0.001 0.000 0.251 140 I C 2.469 178.676 176.117 0.151 0.000 1.139 140 I CA 0.474 61.814 61.300 0.067 0.000 1.438 140 I CB -0.798 37.212 38.000 0.016 0.000 1.085 140 I HN 0.061 nan 8.210 nan 0.000 0.427 141 L N 0.327 121.606 121.223 0.093 0.000 2.156 141 L HA -0.062 4.278 4.340 0.001 0.000 0.208 141 L C 2.469 179.384 176.870 0.075 0.000 1.095 141 L CA 1.425 56.309 54.840 0.074 0.000 0.770 141 L CB -0.941 41.143 42.059 0.042 0.000 0.914 141 L HN 0.142 nan 8.230 nan 0.000 0.439 142 I N -0.764 119.857 120.570 0.085 0.000 2.179 142 I HA -0.333 3.837 4.170 0.001 0.000 0.242 142 I C 2.386 178.508 176.117 0.008 0.000 1.088 142 I CA 1.292 62.642 61.300 0.084 0.000 1.357 142 I CB -0.110 37.954 38.000 0.106 0.000 1.051 142 I HN 0.150 nan 8.210 nan 0.000 0.409 143 I N 0.289 120.889 120.570 0.049 0.000 2.286 143 I HA -0.308 3.862 4.170 0.001 0.000 0.248 143 I C 2.762 178.939 176.117 0.101 0.000 1.115 143 I CA 1.244 62.559 61.300 0.025 0.000 1.392 143 I CB -0.387 37.671 38.000 0.096 0.000 1.065 143 I HN 0.217 nan 8.210 nan 0.000 0.418 144 R N 1.367 121.991 120.500 0.208 0.000 2.075 144 R HA -0.153 4.187 4.340 0.001 0.000 0.232 144 R C 2.370 178.693 176.300 0.039 0.000 1.126 144 R CA 1.545 57.788 56.100 0.239 0.000 0.963 144 R CB -0.264 30.112 30.300 0.126 0.000 0.858 144 R HN 0.313 nan 8.270 nan 0.000 0.435 145 A N 0.136 122.907 122.820 -0.082 0.000 1.933 145 A HA -0.220 4.100 4.320 0.001 0.000 0.218 145 A C 2.006 179.262 177.584 -0.546 0.000 1.175 145 A CA 1.351 53.257 52.037 -0.217 0.000 0.628 145 A CB -0.844 18.072 19.000 -0.140 0.000 0.814 145 A HN 0.660 nan 8.150 nan 0.000 0.444 146 Y N -0.033 119.735 120.300 -0.886 0.000 2.163 146 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 146 Y C 2.515 178.210 175.900 -0.341 0.000 1.136 146 Y CA 2.216 59.789 58.100 -0.878 0.000 1.147 146 Y CB -0.391 37.700 38.460 -0.616 0.000 0.987 146 Y HN 0.462 nan 8.280 nan 0.000 0.509 147 H N 0.357 119.351 119.070 -0.127 0.000 2.357 147 H HA -0.092 4.465 4.556 0.001 0.000 0.301 147 H C 2.001 177.249 175.328 -0.132 0.000 1.082 147 H CA 1.861 57.828 56.048 -0.136 0.000 1.342 147 H CB -0.211 29.583 29.762 0.054 0.000 1.389 147 H HN 0.573 nan 8.280 nan 0.000 0.511 148 E N 0.113 120.330 120.200 0.029 0.000 2.150 148 E HA -0.147 4.203 4.350 0.001 0.000 0.193 148 E C 1.580 178.166 176.600 -0.023 0.000 0.985 148 E CA 0.934 57.337 56.400 0.005 0.000 0.814 148 E CB 0.068 29.770 29.700 0.004 0.000 0.752 148 E HN 0.335 nan 8.360 nan 0.000 0.466 149 D N 0.386 120.745 120.400 -0.070 0.000 2.269 149 D HA -0.069 4.571 4.640 0.001 0.000 0.208 149 D C 1.205 177.482 176.300 -0.039 0.000 0.963 149 D CA 0.669 54.663 54.000 -0.011 0.000 0.864 149 D CB 0.248 41.099 40.800 0.084 0.000 0.936 149 D HN -0.019 nan 8.370 nan 0.000 0.505 150 R N -0.994 119.436 120.500 -0.117 0.000 2.427 150 R HA 0.292 4.632 4.340 0.001 0.000 0.262 150 R C 1.182 177.456 176.300 -0.043 0.000 0.943 150 R CA 0.505 56.542 56.100 -0.106 0.000 1.081 150 R CB 0.565 30.733 30.300 -0.220 0.000 1.166 150 R HN 0.134 nan 8.270 nan 0.000 0.534 151 G N 1.969 110.757 108.800 -0.021 0.000 2.155 151 G HA2 -0.303 3.658 3.960 0.001 0.000 0.257 151 G HA3 -0.303 3.658 3.960 0.001 0.000 0.257 151 G C 0.328 175.231 174.900 0.004 0.000 0.983 151 G CA 0.324 45.423 45.100 -0.002 0.000 0.676 151 G HN 0.490 nan 8.290 nan 0.000 0.528 152 E N -0.129 120.077 120.200 0.010 0.000 2.496 152 E HA 0.340 4.690 4.350 0.001 0.000 0.200 152 E C 2.115 178.727 176.600 0.021 0.000 1.016 152 E CA 0.153 56.560 56.400 0.011 0.000 0.962 152 E CB 0.330 30.033 29.700 0.006 0.000 1.071 152 E HN 0.386 nan 8.360 nan 0.000 0.457 153 G N 1.623 110.444 108.800 0.036 0.000 2.448 153 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 153 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 153 G C 1.646 176.566 174.900 0.034 0.000 1.127 153 G CA 0.297 45.425 45.100 0.048 0.000 0.766 153 G HN 0.147 nan 8.290 nan 0.000 0.552 154 R N -0.020 120.493 120.500 0.022 0.000 2.127 154 R HA 0.049 4.389 4.340 0.001 0.000 0.217 154 R C 2.746 179.064 176.300 0.029 0.000 1.074 154 R CA 1.548 57.660 56.100 0.021 0.000 0.991 154 R CB -0.280 30.028 30.300 0.014 0.000 0.895 154 R HN 0.465 nan 8.270 nan 0.000 0.450 155 T N -1.437 113.132 114.554 0.024 0.000 3.031 155 T HA 0.140 4.491 4.350 0.001 0.000 0.254 155 T C 1.034 175.751 174.700 0.028 0.000 1.060 155 T CA -0.049 62.069 62.100 0.030 0.000 1.135 155 T CB 0.209 69.090 68.868 0.021 0.000 0.896 155 T HN -0.127 nan 8.240 nan 0.000 0.472 156 R N 2.321 122.807 120.500 -0.023 0.000 2.325 156 R HA 0.356 4.697 4.340 0.001 0.000 0.323 156 R C 0.444 176.818 176.300 0.123 0.000 1.177 156 R CA -0.055 55.987 56.100 -0.096 0.000 1.018 156 R CB 0.116 30.178 30.300 -0.398 0.000 1.070 156 R HN 0.373 nan 8.270 nan 0.000 0.495 157 R N 0.429 121.008 120.500 0.131 0.000 2.531 157 R HA 0.156 4.496 4.340 0.001 0.000 0.316 157 R C 0.161 176.602 176.300 0.235 0.000 0.955 157 R CA -0.079 56.190 56.100 0.281 0.000 1.120 157 R CB 1.161 31.564 30.300 0.172 0.000 1.361 157 R HN 0.219 nan 8.270 nan 0.000 0.534 158 V N 0.955 120.875 119.914 0.010 0.000 2.680 158 V HA 0.540 4.661 4.120 0.001 0.000 0.309 158 V C -0.868 175.088 176.094 -0.230 0.000 1.052 158 V CA -0.716 61.554 62.300 -0.050 0.000 0.908 158 V CB 2.375 34.209 31.823 0.018 0.000 1.001 158 V HN -0.197 nan 8.190 nan 0.000 0.431 159 V N 7.353 127.156 119.914 -0.185 0.000 2.459 159 V HA 0.516 4.636 4.120 0.001 0.000 0.295 159 V C -0.135 175.907 176.094 -0.087 0.000 1.029 159 V CA -0.562 61.617 62.300 -0.201 0.000 0.874 159 V CB 1.600 33.309 31.823 -0.190 0.000 0.985 159 V HN 0.772 nan 8.190 nan 0.000 0.438 160 L N 5.705 126.887 121.223 -0.068 0.000 2.309 160 L HA 0.832 5.173 4.340 0.001 0.000 0.282 160 L C -0.436 176.435 176.870 0.003 0.000 1.036 160 L CA -0.748 54.077 54.840 -0.025 0.000 0.806 160 L CB 1.842 43.885 42.059 -0.026 0.000 1.220 160 L HN 0.603 nan 8.230 nan 0.000 0.429 161 V N 0.878 120.802 119.914 0.016 0.000 2.971 161 V HA 0.677 4.797 4.120 0.001 0.000 0.309 161 V C -2.728 173.386 176.094 0.033 0.000 1.130 161 V CA -1.992 60.329 62.300 0.036 0.000 0.964 161 V CB 2.009 33.857 31.823 0.041 0.000 1.029 161 V HN 0.525 nan 8.190 nan 0.000 0.427 162 P HA 0.246 nan 4.420 nan 0.000 0.274 162 P C -0.220 177.089 177.300 0.016 0.000 1.246 162 P CA 0.213 63.324 63.100 0.019 0.000 0.795 162 P CB 0.904 32.611 31.700 0.012 0.000 1.006 163 D N -0.612 119.787 120.400 -0.002 0.000 2.264 163 D HA -0.135 4.505 4.640 0.001 0.000 0.208 163 D C 1.322 177.606 176.300 -0.028 0.000 0.966 163 D CA 1.227 55.224 54.000 -0.006 0.000 0.864 163 D CB -0.989 39.805 40.800 -0.010 0.000 0.933 163 D HN 0.343 nan 8.370 nan 0.000 0.499 164 S N -0.954 114.715 115.700 -0.052 0.000 2.605 164 S HA 0.473 4.943 4.470 0.001 0.000 0.217 164 S C 1.014 175.603 174.600 -0.018 0.000 0.958 164 S CA -0.342 57.791 58.200 -0.113 0.000 0.919 164 S CB -0.275 62.836 63.200 -0.147 0.000 0.780 164 S HN 0.445 nan 8.310 nan 0.000 0.507 165 A N 2.394 125.262 122.820 0.080 0.000 2.406 165 A HA 0.265 4.585 4.320 0.001 0.000 0.243 165 A C 0.403 178.220 177.584 0.387 0.000 1.082 165 A CA -0.341 51.814 52.037 0.197 0.000 0.786 165 A CB -0.157 18.925 19.000 0.138 0.000 1.029 165 A HN 0.636 nan 8.150 nan 0.000 0.495 166 H N 0.839 120.107 119.070 0.329 0.000 2.815 166 H HA 0.116 4.672 4.556 0.001 0.000 0.350 166 H C 1.537 176.942 175.328 0.128 0.000 1.080 166 H CA 0.793 56.981 56.048 0.234 0.000 1.433 166 H CB 1.031 30.818 29.762 0.042 0.000 1.432 166 H HN 0.680 nan 8.280 nan 0.000 0.592 167 G N 2.446 110.973 108.800 -0.455 0.000 2.479 167 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 167 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 167 G C 1.684 176.497 174.900 -0.145 0.000 1.115 167 G CA 0.947 45.892 45.100 -0.257 0.000 0.757 167 G HN 0.674 nan 8.290 nan 0.000 0.560 168 S N 0.450 116.101 115.700 -0.082 0.000 2.423 168 S HA -0.108 4.362 4.470 0.001 0.000 0.231 168 S C 1.873 176.531 174.600 0.097 0.000 1.014 168 S CA 1.232 59.505 58.200 0.122 0.000 0.965 168 S CB -0.549 62.842 63.200 0.318 0.000 0.785 168 S HN 0.617 nan 8.310 nan 0.000 0.495 169 N N 2.934 121.708 118.700 0.124 0.000 2.025 169 N HA -0.067 4.674 4.740 0.001 0.000 0.194 169 N C -0.858 174.667 175.510 0.024 0.000 1.044 169 N CA 1.725 54.812 53.050 0.063 0.000 0.851 169 N CB -0.861 37.682 38.487 0.094 0.000 1.036 169 N HN 0.468 nan 8.380 nan 0.000 0.422 170 P HA -0.078 nan 4.420 nan 0.000 0.217 170 P C 0.984 178.297 177.300 0.023 0.000 1.150 170 P CA 1.360 64.475 63.100 0.024 0.000 0.832 170 P CB 0.025 31.741 31.700 0.026 0.000 0.787 171 A N 0.162 122.993 122.820 0.017 0.000 1.908 171 A HA -0.173 4.147 4.320 0.001 0.000 0.218 171 A C 2.395 179.992 177.584 0.021 0.000 1.181 171 A CA 2.592 54.639 52.037 0.016 0.000 0.627 171 A CB -2.002 17.003 19.000 0.009 0.000 0.818 171 A HN 0.196 nan 8.150 nan 0.000 0.445 172 T N 0.171 114.735 114.554 0.017 0.000 2.788 172 T HA -0.013 4.337 4.350 0.001 0.000 0.268 172 T C 2.211 176.930 174.700 0.032 0.000 1.044 172 T CA 1.513 63.618 62.100 0.009 0.000 1.139 172 T CB -0.458 68.389 68.868 -0.035 0.000 0.867 172 T HN 0.627 nan 8.240 nan 0.000 0.454 173 A N 1.380 124.225 122.820 0.042 0.000 1.883 173 A HA -0.137 4.183 4.320 0.001 0.000 0.217 173 A C 2.616 180.274 177.584 0.122 0.000 1.186 173 A CA 2.141 54.244 52.037 0.110 0.000 0.624 173 A CB -0.937 18.110 19.000 0.078 0.000 0.822 173 A HN 0.456 nan 8.150 nan 0.000 0.444 174 S N -0.466 115.276 115.700 0.070 0.000 2.356 174 S HA -0.148 4.323 4.470 0.001 0.000 0.223 174 S C 1.983 176.601 174.600 0.030 0.000 1.032 174 S CA 1.736 59.966 58.200 0.049 0.000 1.005 174 S CB -0.417 62.803 63.200 0.033 0.000 0.867 174 S HN 0.570 nan 8.310 nan 0.000 0.449 175 M N 0.879 120.495 119.600 0.027 0.000 2.267 175 M HA -0.086 4.394 4.480 0.001 0.000 0.263 175 M C 1.794 178.096 176.300 0.004 0.000 1.063 175 M CA 1.149 56.459 55.300 0.016 0.000 1.090 175 M CB -0.368 32.245 32.600 0.022 0.000 1.392 175 M HN 0.339 nan 8.290 nan 0.000 0.422 176 A N -0.565 122.262 122.820 0.012 0.000 2.379 176 A HA 0.465 4.785 4.320 0.001 0.000 0.236 176 A C 1.493 178.978 177.584 -0.164 0.000 1.272 176 A CA 0.510 52.527 52.037 -0.034 0.000 0.886 176 A CB -0.610 18.420 19.000 0.051 0.000 0.962 176 A HN 0.619 nan 8.150 nan 0.000 0.504 177 G N -1.859 106.881 108.800 -0.100 0.000 2.148 177 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 177 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 177 G C -0.048 174.771 174.900 -0.135 0.000 0.981 177 G CA 0.629 45.647 45.100 -0.137 0.000 0.670 177 G HN 0.420 nan 8.290 nan 0.000 0.528 178 Y N 0.316 120.620 120.300 0.008 0.000 2.432 178 Y HA 0.622 5.172 4.550 0.001 0.000 0.322 178 Y C 1.060 176.965 175.900 0.010 0.000 1.246 178 Y CA -0.709 57.397 58.100 0.009 0.000 1.268 178 Y CB 0.846 39.311 38.460 0.008 0.000 1.276 178 Y HN 0.279 nan 8.280 nan 0.000 0.499 179 Q N 0.416 120.354 119.800 0.230 0.000 2.221 179 Q HA 0.605 4.945 4.340 0.001 0.000 0.242 179 Q C -1.375 174.678 176.000 0.087 0.000 0.940 179 Q CA -0.939 54.937 55.803 0.120 0.000 0.896 179 Q CB 2.324 31.122 28.738 0.099 0.000 1.226 179 Q HN 0.469 nan 8.270 nan 0.000 0.463 180 V N 1.313 121.261 119.914 0.057 0.000 2.638 180 V HA 0.647 4.768 4.120 0.001 0.000 0.306 180 V C -1.588 174.523 176.094 0.029 0.000 1.052 180 V CA -0.591 61.728 62.300 0.032 0.000 0.885 180 V CB 1.909 33.751 31.823 0.031 0.000 0.999 180 V HN 0.704 nan 8.190 nan 0.000 0.424 181 R N 4.260 124.771 120.500 0.019 0.000 2.534 181 R HA 0.561 4.902 4.340 0.001 0.000 0.301 181 R C -0.653 175.658 176.300 0.019 0.000 0.961 181 R CA -0.347 55.767 56.100 0.024 0.000 0.871 181 R CB 1.715 32.033 30.300 0.030 0.000 1.170 181 R HN 0.822 nan 8.270 nan 0.000 0.446 182 E N 5.327 125.540 120.200 0.022 0.000 2.216 182 E HA 0.283 4.634 4.350 0.001 0.000 0.279 182 E C -0.256 176.355 176.600 0.018 0.000 0.997 182 E CA -0.676 55.736 56.400 0.020 0.000 0.817 182 E CB 1.559 31.272 29.700 0.022 0.000 1.096 182 E HN 0.549 nan 8.360 nan 0.000 0.393 183 I N 0.119 120.698 120.570 0.015 0.000 2.377 183 I HA 0.496 4.666 4.170 0.001 0.000 0.293 183 I C -2.415 173.707 176.117 0.008 0.000 0.987 183 I CA -2.767 58.541 61.300 0.013 0.000 1.185 183 I CB 1.452 39.458 38.000 0.011 0.000 1.341 183 I HN 0.219 nan 8.210 nan 0.000 0.455 184 P HA 0.160 nan 4.420 nan 0.000 0.274 184 P C -0.509 176.789 177.300 -0.003 0.000 1.237 184 P CA -0.165 62.939 63.100 0.006 0.000 0.793 184 P CB 1.057 32.767 31.700 0.016 0.000 0.977 185 S N -0.114 115.576 115.700 -0.017 0.000 2.646 185 S HA 0.560 5.031 4.470 0.001 0.000 0.276 185 S C 0.869 175.466 174.600 -0.005 0.000 1.222 185 S CA -0.426 57.751 58.200 -0.039 0.000 1.014 185 S CB 0.983 64.113 63.200 -0.117 0.000 0.991 185 S HN 0.683 nan 8.310 nan 0.000 0.533 186 G N 1.341 110.141 108.800 0.001 0.000 2.553 186 G HA2 0.304 4.265 3.960 0.001 0.000 0.278 186 G HA3 0.304 4.265 3.960 0.001 0.000 0.278 186 G C -1.477 173.474 174.900 0.086 0.000 1.349 186 G CA -1.013 44.109 45.100 0.037 0.000 1.037 186 G HN 0.513 nan 8.290 nan 0.000 0.508 187 P HA -0.010 nan 4.420 nan 0.000 0.226 187 P C 0.770 178.221 177.300 0.251 0.000 1.153 187 P CA 0.888 64.087 63.100 0.165 0.000 0.777 187 P CB 0.426 32.183 31.700 0.096 0.000 0.794 188 E N -0.961 119.350 120.200 0.184 0.000 2.474 188 E HA 0.156 4.507 4.350 0.001 0.000 0.194 188 E C 1.557 178.254 176.600 0.162 0.000 1.041 188 E CA 0.640 57.165 56.400 0.208 0.000 0.874 188 E CB -0.221 29.547 29.700 0.114 0.000 0.914 188 E HN 0.328 nan 8.360 nan 0.000 0.498 189 G N 1.552 110.296 108.800 -0.093 0.000 2.176 189 G HA2 -0.252 3.708 3.960 0.001 0.000 0.232 189 G HA3 -0.252 3.708 3.960 0.001 0.000 0.232 189 G C 0.247 174.993 174.900 -0.258 0.000 0.986 189 G CA 0.221 44.973 45.100 -0.579 0.000 0.643 189 G HN 0.318 nan 8.290 nan 0.000 0.522 190 E N -0.645 119.495 120.200 -0.099 0.000 2.302 190 E HA 0.582 4.932 4.350 0.001 0.000 0.255 190 E C 0.387 176.963 176.600 -0.040 0.000 1.099 190 E CA -0.881 55.489 56.400 -0.050 0.000 0.929 190 E CB 1.676 31.377 29.700 0.003 0.000 1.203 190 E HN 0.058 nan 8.360 nan 0.000 0.459 191 V N 1.858 121.759 119.914 -0.022 0.000 2.655 191 V HA -0.075 4.045 4.120 0.001 0.000 0.300 191 V C 0.184 176.278 176.094 -0.001 0.000 1.044 191 V CA 0.349 62.642 62.300 -0.012 0.000 1.095 191 V CB 0.671 32.490 31.823 -0.005 0.000 0.952 191 V HN 0.579 nan 8.190 nan 0.000 0.485 192 D N 4.655 125.056 120.400 0.001 0.000 2.402 192 D HA 0.143 4.783 4.640 0.001 0.000 0.235 192 D C 1.120 177.426 176.300 0.010 0.000 1.226 192 D CA -0.014 53.992 54.000 0.010 0.000 0.918 192 D CB 0.812 41.620 40.800 0.012 0.000 1.043 192 D HN 0.485 nan 8.370 nan 0.000 0.506 193 L N 2.663 123.893 121.223 0.011 0.000 2.081 193 L HA -0.206 4.134 4.340 0.001 0.000 0.212 193 L C 2.179 179.055 176.870 0.010 0.000 1.080 193 L CA 0.971 55.817 54.840 0.009 0.000 0.754 193 L CB -0.179 41.886 42.059 0.010 0.000 0.893 193 L HN 0.341 nan 8.230 nan 0.000 0.433 194 E N 0.223 120.431 120.200 0.013 0.000 2.072 194 E HA -0.170 4.180 4.350 0.001 0.000 0.191 194 E C 2.329 178.938 176.600 0.015 0.000 0.985 194 E CA 1.442 57.850 56.400 0.015 0.000 0.801 194 E CB -0.282 29.427 29.700 0.016 0.000 0.750 194 E HN 0.474 nan 8.360 nan 0.000 0.452 195 A N 0.963 123.792 122.820 0.015 0.000 2.015 195 A HA -0.107 4.213 4.320 0.001 0.000 0.219 195 A C 2.213 179.806 177.584 0.016 0.000 1.163 195 A CA 0.974 53.022 52.037 0.017 0.000 0.646 195 A CB -0.424 18.586 19.000 0.016 0.000 0.806 195 A HN 0.231 nan 8.150 nan 0.000 0.448 196 L N -0.175 121.055 121.223 0.011 0.000 2.072 196 L HA -0.062 4.278 4.340 0.001 0.000 0.205 196 L C 2.123 178.997 176.870 0.007 0.000 1.079 196 L CA 2.128 56.971 54.840 0.006 0.000 0.752 196 L CB -0.440 41.619 42.059 0.001 0.000 0.906 196 L HN 0.298 nan 8.230 nan 0.000 0.436 197 K N -0.216 120.190 120.400 0.010 0.000 2.147 197 K HA -0.172 4.149 4.320 0.001 0.000 0.205 197 K C 1.993 178.606 176.600 0.023 0.000 1.049 197 K CA 1.651 57.946 56.287 0.013 0.000 0.936 197 K CB -0.230 32.277 32.500 0.013 0.000 0.722 197 K HN 0.496 nan 8.250 nan 0.000 0.446 198 R N 0.359 120.874 120.500 0.026 0.000 2.276 198 R HA 0.033 4.373 4.340 0.001 0.000 0.203 198 R C 1.238 177.572 176.300 0.056 0.000 1.017 198 R CA 0.822 56.944 56.100 0.036 0.000 1.010 198 R CB 0.128 30.446 30.300 0.030 0.000 0.900 198 R HN 0.047 nan 8.270 nan 0.000 0.469 199 E N 1.175 121.403 120.200 0.047 0.000 2.201 199 E HA 0.153 4.503 4.350 0.001 0.000 0.193 199 E C 0.587 177.206 176.600 0.032 0.000 0.957 199 E CA 0.066 56.503 56.400 0.061 0.000 0.858 199 E CB 0.177 29.894 29.700 0.029 0.000 0.816 199 E HN 0.281 nan 8.360 nan 0.000 0.475 200 L N 1.045 122.267 121.223 -0.002 0.000 2.490 200 L HA 0.210 4.551 4.340 0.001 0.000 0.274 200 L C 0.794 177.657 176.870 -0.012 0.000 1.201 200 L CA 0.330 55.141 54.840 -0.048 0.000 0.869 200 L CB 0.426 42.471 42.059 -0.025 0.000 1.123 200 L HN 0.064 nan 8.230 nan 0.000 0.484 201 G N 2.873 111.604 108.800 -0.115 0.000 2.451 201 G HA2 0.253 4.214 3.960 0.001 0.000 0.292 201 G HA3 0.253 4.214 3.960 0.001 0.000 0.292 201 G C -2.640 172.223 174.900 -0.061 0.000 1.427 201 G CA -0.494 44.620 45.100 0.023 0.000 0.792 201 G HN 0.332 nan 8.290 nan 0.000 0.498 202 P HA -0.098 nan 4.420 nan 0.000 0.236 202 P C 0.778 178.095 177.300 0.027 0.000 1.172 202 P CA 1.170 64.294 63.100 0.040 0.000 0.759 202 P CB -0.159 31.580 31.700 0.066 0.000 0.843 203 H N -2.066 116.977 119.070 -0.045 0.000 2.575 203 H HA 0.202 4.758 4.556 0.001 0.000 0.267 203 H C 0.218 175.503 175.328 -0.071 0.000 0.966 203 H CA -0.188 55.832 56.048 -0.048 0.000 1.165 203 H CB -0.599 29.149 29.762 -0.023 0.000 1.433 203 H HN -0.123 nan 8.280 nan 0.000 0.544 204 V N 2.111 121.707 119.914 -0.530 0.000 2.432 204 V HA 0.335 4.455 4.120 0.001 0.000 0.271 204 V C 1.270 177.193 176.094 -0.284 0.000 1.046 204 V CA 0.366 62.429 62.300 -0.396 0.000 0.945 204 V CB 1.099 32.685 31.823 -0.394 0.000 0.992 204 V HN 0.552 nan 8.190 nan 0.000 0.471 205 A N 4.291 126.931 122.820 -0.300 0.000 1.943 205 A HA 0.705 5.026 4.320 0.001 0.000 0.213 205 A C 1.013 178.600 177.584 0.005 0.000 1.181 205 A CA 1.065 52.951 52.037 -0.253 0.000 0.653 205 A CB 0.098 18.822 19.000 -0.459 0.000 0.833 205 A HN 1.230 nan 8.150 nan 0.000 0.451 206 A N -1.981 120.767 122.820 -0.120 0.000 2.586 206 A HA 0.608 4.928 4.320 0.001 0.000 0.290 206 A C -1.914 175.654 177.584 -0.027 0.000 1.086 206 A CA -0.404 51.623 52.037 -0.017 0.000 0.665 206 A CB 0.578 19.583 19.000 0.008 0.000 1.279 206 A HN 1.024 nan 8.150 nan 0.000 0.423 207 L N 0.756 122.008 121.223 0.048 0.000 2.372 207 L HA 0.756 5.096 4.340 0.001 0.000 0.274 207 L C -0.928 176.041 176.870 0.165 0.000 0.988 207 L CA -0.252 54.626 54.840 0.063 0.000 0.833 207 L CB 1.160 43.245 42.059 0.042 0.000 1.236 207 L HN 0.720 nan 8.230 nan 0.000 0.410 208 M N 6.508 126.199 119.600 0.151 0.000 2.113 208 M HA 0.527 5.008 4.480 0.001 0.000 0.352 208 M C -1.076 175.359 176.300 0.224 0.000 1.170 208 M CA -0.083 55.366 55.300 0.247 0.000 1.053 208 M CB 1.118 33.791 32.600 0.122 0.000 1.601 208 M HN 0.486 nan 8.290 nan 0.000 0.459 209 L N 2.021 123.416 121.223 0.287 0.000 2.393 209 L HA 0.673 5.013 4.340 0.001 0.000 0.260 209 L C -0.094 176.766 176.870 -0.016 0.000 1.002 209 L CA -0.868 54.084 54.840 0.187 0.000 0.818 209 L CB 2.805 45.047 42.059 0.305 0.000 1.369 209 L HN 0.663 nan 8.230 nan 0.000 0.412 210 T N -1.365 113.140 114.554 -0.082 0.000 2.925 210 T HA 0.605 4.955 4.350 0.001 0.000 0.285 210 T C -0.604 174.007 174.700 -0.148 0.000 1.021 210 T CA -0.760 61.168 62.100 -0.285 0.000 1.042 210 T CB 2.024 70.797 68.868 -0.157 0.000 1.037 210 T HN 0.455 nan 8.240 nan 0.000 0.481 211 N N 2.128 120.737 118.700 -0.152 0.000 2.572 211 N HA 0.422 5.163 4.740 0.001 0.000 0.287 211 N C -3.175 172.340 175.510 0.009 0.000 1.136 211 N CA -1.469 51.550 53.050 -0.052 0.000 0.900 211 N CB 1.770 40.262 38.487 0.009 0.000 1.484 211 N HN 0.304 nan 8.380 nan 0.000 0.526 212 P HA 0.059 nan 4.420 nan 0.000 0.269 212 P C -0.343 176.968 177.300 0.018 0.000 1.211 212 P CA -0.083 63.032 63.100 0.026 0.000 0.781 212 P CB 0.489 32.300 31.700 0.185 0.000 0.877 213 N N -0.644 118.064 118.700 0.013 0.000 2.322 213 N HA 0.041 4.781 4.740 0.001 0.000 0.270 213 N C 0.769 176.314 175.510 0.059 0.000 1.286 213 N CA -0.130 52.926 53.050 0.011 0.000 0.948 213 N CB -1.276 37.197 38.487 -0.023 0.000 1.164 213 N HN 0.389 nan 8.380 nan 0.000 0.551 214 T N -3.284 111.297 114.554 0.044 0.000 3.163 214 T HA 0.065 4.416 4.350 0.001 0.000 0.260 214 T C 1.144 175.847 174.700 0.004 0.000 1.156 214 T CA 0.456 62.598 62.100 0.071 0.000 1.072 214 T CB -0.635 68.303 68.868 0.117 0.000 0.937 214 T HN 0.431 nan 8.240 nan 0.000 0.528 215 L N 0.085 121.299 121.223 -0.014 0.000 2.607 215 L HA 0.412 4.752 4.340 0.001 0.000 0.228 215 L C 2.015 178.920 176.870 0.058 0.000 1.123 215 L CA 0.345 55.181 54.840 -0.007 0.000 0.890 215 L CB -0.131 41.883 42.059 -0.075 0.000 1.103 215 L HN 0.548 nan 8.230 nan 0.000 0.468 216 G N 0.610 109.455 108.800 0.076 0.000 2.157 216 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 216 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 216 G C 0.109 175.110 174.900 0.169 0.000 0.979 216 G CA -0.210 44.966 45.100 0.126 0.000 0.650 216 G HN 0.201 nan 8.290 nan 0.000 0.529 217 L N 0.288 121.587 121.223 0.126 0.000 2.289 217 L HA 0.656 4.997 4.340 0.001 0.000 0.285 217 L C 0.631 177.592 176.870 0.151 0.000 1.049 217 L CA -1.241 53.682 54.840 0.138 0.000 0.804 217 L CB 1.085 43.197 42.059 0.089 0.000 1.195 217 L HN 0.114 nan 8.230 nan 0.000 0.428 218 F N 2.854 122.846 119.950 0.071 0.000 2.484 218 F HA 0.095 4.623 4.527 0.001 0.000 0.360 218 F C 0.864 176.705 175.800 0.068 0.000 1.101 218 F CA -0.245 57.800 58.000 0.074 0.000 1.251 218 F CB 0.628 39.664 39.000 0.061 0.000 1.132 218 F HN 0.416 nan 8.300 nan 0.000 0.570 219 E N 6.954 126.902 120.200 -0.419 0.000 1.858 219 E HA 0.041 4.391 4.350 0.001 0.000 0.267 219 E C 1.028 177.656 176.600 0.046 0.000 1.215 219 E CA 0.113 56.418 56.400 -0.158 0.000 0.952 219 E CB 0.317 29.904 29.700 -0.188 0.000 1.058 219 E HN 0.771 nan 8.360 nan 0.000 0.407 220 R N 1.247 121.923 120.500 0.293 0.000 2.200 220 R HA -0.080 4.260 4.340 0.001 0.000 0.234 220 R C 1.025 177.449 176.300 0.207 0.000 1.127 220 R CA 0.855 57.163 56.100 0.347 0.000 0.989 220 R CB 0.237 30.667 30.300 0.217 0.000 0.869 220 R HN 0.044 nan 8.270 nan 0.000 0.459 221 R N 0.374 120.945 120.500 0.117 0.000 2.466 221 R HA 0.069 4.410 4.340 0.001 0.000 0.279 221 R C 1.351 177.675 176.300 0.041 0.000 0.976 221 R CA -0.131 56.012 56.100 0.071 0.000 1.081 221 R CB -0.356 29.970 30.300 0.043 0.000 1.215 221 R HN 0.142 nan 8.270 nan 0.000 0.546 222 I N 0.938 121.538 120.570 0.050 0.000 2.315 222 I HA -0.277 3.893 4.170 0.001 0.000 0.251 222 I C 1.644 177.740 176.117 -0.036 0.000 1.125 222 I CA 1.532 62.824 61.300 -0.013 0.000 1.392 222 I CB 0.021 38.015 38.000 -0.010 0.000 1.065 222 I HN 0.141 nan 8.210 nan 0.000 0.424 223 L N -0.501 120.731 121.223 0.015 0.000 2.109 223 L HA -0.123 4.217 4.340 0.001 0.000 0.207 223 L C 2.487 179.343 176.870 -0.024 0.000 1.086 223 L CA 0.962 55.798 54.840 -0.008 0.000 0.760 223 L CB -0.772 41.300 42.059 0.023 0.000 0.910 223 L HN 0.205 nan 8.230 nan 0.000 0.437 224 E N 0.675 120.869 120.200 -0.009 0.000 2.072 224 E HA -0.162 4.189 4.350 0.001 0.000 0.191 224 E C 2.271 178.852 176.600 -0.031 0.000 0.985 224 E CA 1.148 57.541 56.400 -0.012 0.000 0.801 224 E CB -0.045 29.656 29.700 0.002 0.000 0.750 224 E HN 0.472 nan 8.360 nan 0.000 0.452 225 I N 0.301 120.844 120.570 -0.044 0.000 2.163 225 I HA -0.285 3.885 4.170 0.001 0.000 0.243 225 I C 2.667 178.726 176.117 -0.096 0.000 1.085 225 I CA 1.141 62.402 61.300 -0.065 0.000 1.347 225 I CB -0.347 37.605 38.000 -0.080 0.000 1.044 225 I HN 0.043 nan 8.210 nan 0.000 0.408 226 S N 0.570 116.189 115.700 -0.134 0.000 2.356 226 S HA -0.240 4.230 4.470 0.001 0.000 0.223 226 S C 2.271 176.820 174.600 -0.085 0.000 1.032 226 S CA 1.505 59.613 58.200 -0.154 0.000 1.005 226 S CB -0.256 62.837 63.200 -0.179 0.000 0.867 226 S HN 0.310 nan 8.310 nan 0.000 0.449 227 R N 0.193 120.658 120.500 -0.058 0.000 2.083 227 R HA -0.035 4.305 4.340 0.001 0.000 0.237 227 R C 2.370 178.654 176.300 -0.027 0.000 1.137 227 R CA 1.663 57.742 56.100 -0.034 0.000 0.951 227 R CB -0.452 29.835 30.300 -0.022 0.000 0.851 227 R HN 0.447 nan 8.270 nan 0.000 0.434 228 L N -0.192 121.015 121.223 -0.028 0.000 2.017 228 L HA -0.280 4.061 4.340 0.001 0.000 0.208 228 L C 2.793 179.651 176.870 -0.019 0.000 1.073 228 L CA 1.363 56.191 54.840 -0.019 0.000 0.745 228 L CB -0.483 41.566 42.059 -0.018 0.000 0.894 228 L HN 0.387 nan 8.230 nan 0.000 0.432 229 C N -0.252 119.029 119.300 -0.032 0.000 2.413 229 C HA -0.219 4.241 4.460 0.001 0.000 0.278 229 C C 2.884 177.872 174.990 -0.003 0.000 1.224 229 C CA 1.022 60.026 59.018 -0.023 0.000 1.732 229 C CB -0.693 27.022 27.740 -0.041 0.000 2.050 229 C HN 0.437 nan 8.230 nan 0.000 0.463 230 K N 0.595 120.987 120.400 -0.013 0.000 2.152 230 K HA -0.234 4.086 4.320 0.001 0.000 0.206 230 K C 2.071 178.678 176.600 0.012 0.000 1.048 230 K CA 1.699 57.986 56.287 0.000 0.000 0.933 230 K CB -0.258 32.229 32.500 -0.021 0.000 0.721 230 K HN 0.605 nan 8.250 nan 0.000 0.447 231 E N -0.454 119.748 120.200 0.004 0.000 2.106 231 E HA -0.148 4.203 4.350 0.001 0.000 0.192 231 E C 1.258 177.869 176.600 0.018 0.000 0.984 231 E CA 1.018 57.423 56.400 0.009 0.000 0.806 231 E CB -0.011 29.691 29.700 0.003 0.000 0.750 231 E HN 0.389 nan 8.360 nan 0.000 0.458 232 A N -0.210 122.620 122.820 0.016 0.000 2.275 232 A HA 0.303 4.624 4.320 0.001 0.000 0.212 232 A C 1.562 179.169 177.584 0.038 0.000 1.201 232 A CA 0.739 52.786 52.037 0.017 0.000 0.843 232 A CB -0.165 18.832 19.000 -0.004 0.000 0.873 232 A HN 0.427 nan 8.150 nan 0.000 0.492 233 G N -1.088 107.751 108.800 0.065 0.000 2.160 233 G HA2 -0.195 3.765 3.960 0.001 0.000 0.251 233 G HA3 -0.195 3.765 3.960 0.001 0.000 0.251 233 G C 0.112 175.130 174.900 0.197 0.000 1.008 233 G CA 0.255 45.435 45.100 0.134 0.000 0.724 233 G HN 0.763 nan 8.290 nan 0.000 0.514 234 V N 1.730 121.712 119.914 0.114 0.000 2.432 234 V HA 0.359 4.479 4.120 0.001 0.000 0.275 234 V C 0.561 176.728 176.094 0.121 0.000 1.043 234 V CA -0.721 61.647 62.300 0.113 0.000 0.925 234 V CB 1.657 33.490 31.823 0.017 0.000 0.985 234 V HN 0.366 nan 8.190 nan 0.000 0.466 235 Q N 3.923 123.824 119.800 0.169 0.000 2.314 235 Q HA 0.349 4.689 4.340 0.001 0.000 0.258 235 Q C -0.461 175.607 176.000 0.113 0.000 0.954 235 Q CA -0.019 55.849 55.803 0.109 0.000 0.890 235 Q CB 1.556 30.330 28.738 0.061 0.000 1.210 235 Q HN 0.584 nan 8.270 nan 0.000 0.410 236 L N 4.122 125.407 121.223 0.104 0.000 2.257 236 L HA 0.262 4.603 4.340 0.001 0.000 0.290 236 L C -1.004 176.096 176.870 0.383 0.000 1.044 236 L CA -0.711 54.214 54.840 0.141 0.000 0.810 236 L CB 0.404 42.389 42.059 -0.124 0.000 1.193 236 L HN 0.597 nan 8.230 nan 0.000 0.425 237 Y N 4.962 125.454 120.300 0.319 0.000 2.330 237 Y HA 0.216 4.766 4.550 0.001 0.000 0.336 237 Y C -1.000 175.099 175.900 0.333 0.000 1.036 237 Y CA -0.517 57.765 58.100 0.303 0.000 1.125 237 Y CB 1.026 39.583 38.460 0.160 0.000 1.194 237 Y HN 0.456 nan 8.280 nan 0.000 0.469 238 Y N 6.813 126.745 120.300 -0.613 0.000 2.385 238 Y HA 0.256 4.807 4.550 0.001 0.000 0.341 238 Y C -0.378 175.090 175.900 -0.721 0.000 0.965 238 Y CA -0.912 56.647 58.100 -0.903 0.000 1.180 238 Y CB 0.411 38.056 38.460 -1.359 0.000 1.139 238 Y HN 0.651 nan 8.280 nan 0.000 0.502 239 D N 4.305 124.292 120.400 -0.688 0.000 2.336 239 D HA 0.113 4.753 4.640 0.001 0.000 0.249 239 D C 0.851 176.527 176.300 -1.039 0.000 1.213 239 D CA 0.195 53.927 54.000 -0.447 0.000 0.870 239 D CB 1.327 42.099 40.800 -0.047 0.000 1.076 239 D HN 0.976 nan 8.370 nan 0.000 0.483 240 G N 2.947 111.094 108.800 -1.088 0.000 3.155 240 G HA2 0.095 4.055 3.960 0.001 0.000 0.213 240 G HA3 0.095 4.055 3.960 0.001 0.000 0.213 240 G C 1.343 175.996 174.900 -0.412 0.000 1.196 240 G CA 0.438 45.118 45.100 -0.700 0.000 0.846 240 G HN 0.579 nan 8.290 nan 0.000 0.516 241 A N 1.396 124.003 122.820 -0.355 0.000 1.986 241 A HA -0.119 4.202 4.320 0.001 0.000 0.220 241 A C 1.869 179.366 177.584 -0.145 0.000 1.171 241 A CA 1.310 53.240 52.037 -0.178 0.000 0.640 241 A CB -0.107 18.822 19.000 -0.118 0.000 0.811 241 A HN 0.338 nan 8.150 nan 0.000 0.451 242 N N 0.102 118.677 118.700 -0.209 0.000 2.273 242 N HA 0.120 4.860 4.740 0.001 0.000 0.231 242 N C 0.961 176.266 175.510 -0.342 0.000 1.134 242 N CA -0.239 52.627 53.050 -0.307 0.000 0.856 242 N CB 0.542 38.895 38.487 -0.223 0.000 1.068 242 N HN 0.340 nan 8.380 nan 0.000 0.510 243 L N 0.605 121.724 121.223 -0.174 0.000 2.127 243 L HA -0.101 4.239 4.340 0.001 0.000 0.211 243 L C 1.438 178.233 176.870 -0.125 0.000 1.089 243 L CA 1.432 56.238 54.840 -0.057 0.000 0.757 243 L CB -0.529 41.541 42.059 0.019 0.000 0.899 243 L HN 0.107 nan 8.230 nan 0.000 0.434 244 N N 0.358 118.938 118.700 -0.200 0.000 2.348 244 N HA -0.138 4.602 4.740 0.001 0.000 0.185 244 N C 1.669 177.119 175.510 -0.099 0.000 1.019 244 N CA 1.338 54.298 53.050 -0.150 0.000 0.880 244 N CB 0.016 38.445 38.487 -0.097 0.000 0.965 244 N HN 0.430 nan 8.380 nan 0.000 0.437 245 A N -0.084 122.606 122.820 -0.217 0.000 2.067 245 A HA 0.080 4.400 4.320 0.001 0.000 0.217 245 A C 1.732 179.326 177.584 0.018 0.000 1.156 245 A CA 1.015 52.998 52.037 -0.091 0.000 0.683 245 A CB -0.406 18.486 19.000 -0.180 0.000 0.808 245 A HN 0.525 nan 8.150 nan 0.000 0.455 246 I N -3.651 116.955 120.570 0.060 0.000 4.442 246 I HA 0.297 4.467 4.170 0.001 0.000 0.331 246 I C 0.589 176.839 176.117 0.222 0.000 1.364 246 I CA -0.561 60.844 61.300 0.175 0.000 1.207 246 I CB -0.239 37.881 38.000 0.201 0.000 1.298 246 I HN 0.225 nan 8.210 nan 0.000 0.463 247 M N 1.700 121.378 119.600 0.130 0.000 2.284 247 M HA 0.392 4.873 4.480 0.001 0.000 0.351 247 M C 0.999 177.351 176.300 0.085 0.000 1.443 247 M CA 1.538 56.886 55.300 0.080 0.000 1.031 247 M CB 0.085 32.686 32.600 0.003 0.000 1.893 247 M HN 0.403 nan 8.290 nan 0.000 0.456 248 G N 3.004 111.793 108.800 -0.019 0.000 2.241 248 G HA2 -0.263 3.698 3.960 0.001 0.000 0.244 248 G HA3 -0.263 3.698 3.960 0.001 0.000 0.244 248 G C 0.072 174.759 174.900 -0.354 0.000 0.998 248 G CA 0.467 45.446 45.100 -0.203 0.000 0.621 248 G HN 0.912 nan 8.290 nan 0.000 0.519 249 W N 0.601 121.883 121.300 -0.030 0.000 2.735 249 W HA 0.723 5.384 4.660 0.001 0.000 0.264 249 W C 1.155 177.660 176.519 -0.022 0.000 1.233 249 W CA 1.002 58.330 57.345 -0.029 0.000 1.408 249 W CB 0.638 30.081 29.460 -0.029 0.000 1.038 249 W HN 0.843 nan 8.180 nan 0.000 0.603 250 A N 0.415 123.352 122.820 0.195 0.000 2.574 250 A HA 0.776 5.097 4.320 0.001 0.000 0.297 250 A C -0.997 176.628 177.584 0.068 0.000 1.062 250 A CA -0.910 51.206 52.037 0.133 0.000 0.686 250 A CB 1.098 20.215 19.000 0.196 0.000 1.285 250 A HN 0.015 nan 8.150 nan 0.000 0.403 251 R N 2.517 123.032 120.500 0.024 0.000 2.494 251 R HA 0.441 4.781 4.340 0.001 0.000 0.305 251 R C -2.020 174.227 176.300 -0.089 0.000 0.959 251 R CA -1.924 54.145 56.100 -0.051 0.000 0.864 251 R CB 2.010 32.283 30.300 -0.046 0.000 1.159 251 R HN 0.505 nan 8.270 nan 0.000 0.446 252 P HA -0.165 nan 4.420 nan 0.000 0.218 252 P C 1.173 178.470 177.300 -0.005 0.000 1.148 252 P CA 1.338 64.244 63.100 -0.324 0.000 0.822 252 P CB 0.210 31.154 31.700 -1.260 0.000 0.784 253 G N 0.527 109.288 108.800 -0.064 0.000 2.448 253 G HA2 -0.199 3.762 3.960 0.001 0.000 0.219 253 G HA3 -0.199 3.762 3.960 0.001 0.000 0.219 253 G C 1.096 176.009 174.900 0.022 0.000 1.127 253 G CA 0.658 45.758 45.100 0.001 0.000 0.766 253 G HN 0.215 nan 8.290 nan 0.000 0.552 254 D N -0.039 120.372 120.400 0.018 0.000 2.349 254 D HA 0.089 4.730 4.640 0.001 0.000 0.215 254 D C 2.263 178.588 176.300 0.042 0.000 1.016 254 D CA 0.211 54.226 54.000 0.025 0.000 0.870 254 D CB 0.142 40.956 40.800 0.023 0.000 0.917 254 D HN 0.348 nan 8.370 nan 0.000 0.524 255 M N -0.813 118.829 119.600 0.069 0.000 2.541 255 M HA 0.142 4.623 4.480 0.001 0.000 0.252 255 M C 1.194 177.461 176.300 -0.056 0.000 1.125 255 M CA 0.678 56.019 55.300 0.069 0.000 1.091 255 M CB 0.802 33.515 32.600 0.188 0.000 1.420 255 M HN 0.141 nan 8.290 nan 0.000 0.486 256 G N 0.031 108.801 108.800 -0.050 0.000 2.192 256 G HA2 -0.186 3.774 3.960 0.001 0.000 0.193 256 G HA3 -0.186 3.774 3.960 0.001 0.000 0.193 256 G C -0.125 174.679 174.900 -0.160 0.000 0.999 256 G CA -0.781 44.245 45.100 -0.123 0.000 0.659 256 G HN 0.275 nan 8.290 nan 0.000 0.503 257 F N 2.231 122.161 119.950 -0.032 0.000 2.529 257 F HA 0.331 4.858 4.527 0.001 0.000 0.365 257 F C 1.482 177.268 175.800 -0.024 0.000 1.102 257 F CA 0.370 58.352 58.000 -0.029 0.000 1.271 257 F CB 0.750 39.703 39.000 -0.078 0.000 1.120 257 F HN 0.003 nan 8.300 nan 0.000 0.579 258 D N 1.304 121.808 120.400 0.173 0.000 2.240 258 D HA 0.014 4.654 4.640 0.001 0.000 0.206 258 D C 0.178 176.477 176.300 -0.002 0.000 0.963 258 D CA 0.967 55.017 54.000 0.083 0.000 0.863 258 D CB 0.729 41.570 40.800 0.067 0.000 0.973 258 D HN 0.244 nan 8.370 nan 0.000 0.501 259 V N 0.507 120.440 119.914 0.031 0.000 2.971 259 V HA 0.524 4.645 4.120 0.001 0.000 0.309 259 V C -1.445 174.534 176.094 -0.192 0.000 1.130 259 V CA -0.550 61.724 62.300 -0.042 0.000 0.964 259 V CB 2.585 34.436 31.823 0.047 0.000 1.029 259 V HN -0.196 nan 8.190 nan 0.000 0.427 260 V N 5.607 125.403 119.914 -0.196 0.000 3.007 260 V HA 0.676 4.796 4.120 0.001 0.000 0.311 260 V C -1.039 174.981 176.094 -0.124 0.000 1.120 260 V CA -0.458 61.691 62.300 -0.252 0.000 0.980 260 V CB 2.060 33.797 31.823 -0.143 0.000 1.033 260 V HN 1.177 nan 8.190 nan 0.000 0.429 261 H N 3.317 122.291 119.070 -0.160 0.000 2.771 261 H HA 0.768 5.324 4.556 0.001 0.000 0.361 261 H C -2.191 173.138 175.328 0.001 0.000 1.108 261 H CA -0.882 55.150 56.048 -0.027 0.000 1.201 261 H CB 1.976 31.790 29.762 0.086 0.000 1.681 261 H HN 0.507 nan 8.280 nan 0.000 0.534 262 L N 2.439 123.713 121.223 0.086 0.000 2.319 262 L HA 0.367 4.707 4.340 0.001 0.000 0.267 262 L C -0.572 176.415 176.870 0.194 0.000 1.011 262 L CA -1.116 53.761 54.840 0.063 0.000 0.818 262 L CB 1.784 43.894 42.059 0.085 0.000 1.316 262 L HN 0.649 nan 8.230 nan 0.000 0.432 263 N N 1.475 120.254 118.700 0.131 0.000 2.564 263 N HA 0.286 5.026 4.740 0.001 0.000 0.248 263 N C 0.397 175.948 175.510 0.069 0.000 0.986 263 N CA -0.537 52.538 53.050 0.042 0.000 0.921 263 N CB 1.524 39.870 38.487 -0.235 0.000 1.136 263 N HN 0.418 nan 8.380 nan 0.000 0.509 264 L N 1.701 123.040 121.223 0.194 0.000 2.131 264 L HA -0.166 4.175 4.340 0.001 0.000 0.210 264 L C 2.226 179.173 176.870 0.130 0.000 1.092 264 L CA 1.563 56.532 54.840 0.214 0.000 0.759 264 L CB -0.767 41.343 42.059 0.085 0.000 0.903 264 L HN 0.732 nan 8.230 nan 0.000 0.435 265 H N -2.249 116.784 119.070 -0.062 0.000 2.556 265 H HA 0.094 4.650 4.556 0.001 0.000 0.268 265 H C 1.394 176.505 175.328 -0.362 0.000 0.996 265 H CA 0.406 56.311 56.048 -0.240 0.000 1.157 265 H CB 0.040 29.637 29.762 -0.275 0.000 1.355 265 H HN 0.349 nan 8.280 nan 0.000 0.597 266 K N 0.329 120.483 120.400 -0.410 0.000 2.446 266 K HA 0.119 4.440 4.320 0.001 0.000 0.238 266 K C 2.004 178.512 176.600 -0.154 0.000 1.193 266 K CA 0.690 56.827 56.287 -0.251 0.000 0.782 266 K CB 0.274 32.624 32.500 -0.250 0.000 1.506 266 K HN -0.002 nan 8.250 nan 0.000 0.417 267 T N 1.260 115.718 114.554 -0.160 0.000 2.788 267 T HA -0.068 4.282 4.350 0.001 0.000 0.268 267 T C 0.892 175.291 174.700 -0.503 0.000 1.044 267 T CA 1.303 63.205 62.100 -0.330 0.000 1.139 267 T CB -0.149 68.435 68.868 -0.474 0.000 0.867 267 T HN 0.054 nan 8.240 nan 0.000 0.454 268 F N 1.816 121.711 119.950 -0.092 0.000 2.837 268 F HA 0.284 4.812 4.527 0.001 0.000 0.298 268 F C 1.468 177.018 175.800 -0.418 0.000 1.161 268 F CA -0.205 57.707 58.000 -0.147 0.000 1.353 268 F CB -0.842 38.188 39.000 0.050 0.000 0.951 268 F HN 0.233 nan 8.300 nan 0.000 0.508 269 T N -3.662 110.681 114.554 -0.352 0.000 7.578 269 T HA -0.254 4.096 4.350 0.001 0.000 0.299 269 T C 0.243 174.854 174.700 -0.147 0.000 2.097 269 T CA 0.541 62.451 62.100 -0.316 0.000 3.248 269 T CB -2.676 65.905 68.868 -0.478 0.000 2.014 269 T HN 0.016 nan 8.240 nan 0.000 1.198 270 V N 4.740 124.600 119.914 -0.090 0.000 2.540 270 V HA 0.310 4.431 4.120 0.001 0.000 0.297 270 V C -1.200 174.817 176.094 -0.128 0.000 1.024 270 V CA -0.909 61.353 62.300 -0.065 0.000 1.105 270 V CB 0.380 32.188 31.823 -0.024 0.000 0.938 270 V HN 0.460 nan 8.190 nan 0.000 0.482 271 P HA 0.008 nan 4.420 nan 0.000 0.267 271 P C -0.019 177.219 177.300 -0.103 0.000 1.200 271 P CA 0.158 63.213 63.100 -0.074 0.000 0.772 271 P CB 0.517 32.193 31.700 -0.040 0.000 0.855 272 H N 1.308 120.349 119.070 -0.049 0.000 2.547 272 H HA 0.110 4.667 4.556 0.001 0.000 0.272 272 H C 1.710 177.010 175.328 -0.046 0.000 0.989 272 H CA 1.229 57.257 56.048 -0.033 0.000 1.214 272 H CB -0.717 28.993 29.762 -0.087 0.000 1.389 272 H HN 0.730 nan 8.280 nan 0.000 0.577 273 G N 0.605 109.431 108.800 0.042 0.000 2.416 273 G HA2 -0.241 3.719 3.960 0.001 0.000 0.301 273 G HA3 -0.241 3.719 3.960 0.001 0.000 0.301 273 G C 1.285 176.194 174.900 0.014 0.000 0.985 273 G CA 0.647 45.753 45.100 0.009 0.000 0.934 273 G HN 0.998 nan 8.290 nan 0.000 0.513 274 G N -2.147 106.664 108.800 0.017 0.000 2.153 274 G HA2 0.221 4.181 3.960 0.001 0.000 0.252 274 G HA3 0.221 4.181 3.960 0.001 0.000 0.252 274 G C 1.706 176.623 174.900 0.028 0.000 0.994 274 G CA 0.881 45.991 45.100 0.017 0.000 0.698 274 G HN 2.604 nan 8.290 nan 0.000 0.521 275 G N -2.681 106.143 108.800 0.041 0.000 2.813 275 G HA2 0.541 4.502 3.960 0.001 0.000 0.194 275 G HA3 0.541 4.502 3.960 0.001 0.000 0.194 275 G C 1.170 176.079 174.900 0.016 0.000 1.010 275 G CA 1.042 46.167 45.100 0.041 0.000 0.771 275 G HN 2.523 nan 8.290 nan 0.000 0.485 276 G N -0.437 108.356 108.800 -0.012 0.000 2.342 276 G HA2 0.700 4.661 3.960 0.001 0.000 0.297 276 G HA3 0.700 4.661 3.960 0.001 0.000 0.297 276 G C -3.126 171.732 174.900 -0.070 0.000 1.313 276 G CA 0.299 45.354 45.100 -0.075 0.000 0.830 276 G HN 0.459 nan 8.290 nan 0.000 0.506 277 P HA 0.685 nan 4.420 nan 0.000 0.302 277 P C 0.229 177.367 177.300 -0.270 0.000 1.307 277 P CA 0.262 63.269 63.100 -0.155 0.000 0.754 277 P CB 1.958 33.593 31.700 -0.109 0.000 1.298 278 G N -1.450 107.125 108.800 -0.375 0.000 2.976 278 G HA2 0.529 4.489 3.960 0.001 0.000 0.276 278 G HA3 0.529 4.489 3.960 0.001 0.000 0.276 278 G C -1.510 173.229 174.900 -0.269 0.000 1.207 278 G CA -0.408 44.331 45.100 -0.603 0.000 0.803 278 G HN 0.648 nan 8.290 nan 0.000 0.572 279 S N -1.671 113.961 115.700 -0.113 0.000 2.562 279 S HA 0.574 5.045 4.470 0.001 0.000 0.274 279 S C -0.508 174.190 174.600 0.163 0.000 1.160 279 S CA 0.276 58.501 58.200 0.041 0.000 0.933 279 S CB 1.212 64.427 63.200 0.024 0.000 1.100 279 S HN 1.672 nan 8.310 nan 0.000 0.468 280 G N 4.446 113.323 108.800 0.128 0.000 4.766 280 G HA2 0.515 4.475 3.960 0.001 0.000 0.331 280 G HA3 0.515 4.475 3.960 0.001 0.000 0.331 280 G C -3.102 171.864 174.900 0.110 0.000 1.473 280 G CA -1.454 43.744 45.100 0.163 0.000 1.076 280 G HN 0.489 nan 8.290 nan 0.000 0.544 281 P HA 0.141 nan 4.420 nan 0.000 0.265 281 P C -0.156 177.176 177.300 0.054 0.000 1.187 281 P CA 0.055 63.168 63.100 0.021 0.000 0.766 281 P CB 1.532 33.206 31.700 -0.043 0.000 0.820 282 V N 3.564 123.494 119.914 0.026 0.000 2.444 282 V HA 0.627 4.747 4.120 0.001 0.000 0.294 282 V C 0.621 176.712 176.094 -0.006 0.000 1.022 282 V CA -0.299 62.026 62.300 0.041 0.000 0.850 282 V CB 1.679 33.538 31.823 0.060 0.000 0.992 282 V HN 0.705 nan 8.190 nan 0.000 0.426 283 G N 3.207 111.992 108.800 -0.025 0.000 2.432 283 G HA2 0.798 4.759 3.960 0.001 0.000 0.331 283 G HA3 0.798 4.759 3.960 0.001 0.000 0.331 283 G C -0.843 174.026 174.900 -0.052 0.000 1.170 283 G CA -0.504 44.566 45.100 -0.050 0.000 0.943 283 G HN 1.089 nan 8.290 nan 0.000 0.483 284 V N -1.919 117.960 119.914 -0.059 0.000 3.114 284 V HA 0.682 4.802 4.120 0.001 0.000 0.308 284 V C -0.683 175.361 176.094 -0.084 0.000 1.168 284 V CA -1.586 60.667 62.300 -0.079 0.000 1.015 284 V CB 1.999 33.768 31.823 -0.090 0.000 1.050 284 V HN 0.574 nan 8.190 nan 0.000 0.433 285 K N 1.170 121.500 120.400 -0.116 0.000 2.219 285 K HA 0.551 4.872 4.320 0.001 0.000 0.258 285 K C 1.500 178.051 176.600 -0.083 0.000 1.008 285 K CA 0.360 56.619 56.287 -0.047 0.000 0.928 285 K CB 1.505 34.055 32.500 0.083 0.000 0.983 285 K HN 1.064 nan 8.250 nan 0.000 0.484 286 A N 2.306 125.148 122.820 0.037 0.000 1.958 286 A HA -0.238 4.083 4.320 0.001 0.000 0.221 286 A C 1.769 179.386 177.584 0.055 0.000 1.178 286 A CA 2.043 54.104 52.037 0.040 0.000 0.642 286 A CB -0.959 18.083 19.000 0.071 0.000 0.816 286 A HN 0.871 nan 8.150 nan 0.000 0.453 287 H N -0.936 118.144 119.070 0.017 0.000 2.489 287 H HA 0.044 4.601 4.556 0.001 0.000 0.293 287 H C 1.511 176.903 175.328 0.106 0.000 1.066 287 H CA 1.438 57.527 56.048 0.067 0.000 1.305 287 H CB -0.578 29.229 29.762 0.075 0.000 1.386 287 H HN 0.488 nan 8.280 nan 0.000 0.551 288 L N 0.145 121.149 121.223 -0.366 0.000 2.616 288 L HA 0.292 4.633 4.340 0.001 0.000 0.229 288 L C 2.753 179.624 176.870 0.001 0.000 1.110 288 L CA 0.379 55.144 54.840 -0.126 0.000 0.884 288 L CB -0.098 41.748 42.059 -0.355 0.000 1.115 288 L HN 0.255 nan 8.230 nan 0.000 0.481 289 A N 1.826 124.596 122.820 -0.083 0.000 1.892 289 A HA -0.129 4.191 4.320 0.001 0.000 0.218 289 A C -0.092 177.412 177.584 -0.133 0.000 1.188 289 A CA 1.668 53.659 52.037 -0.078 0.000 0.631 289 A CB -1.762 17.201 19.000 -0.062 0.000 0.822 289 A HN 0.274 nan 8.150 nan 0.000 0.447 290 P HA -0.160 nan 4.420 nan 0.000 0.223 290 P C 0.262 177.274 177.300 -0.479 0.000 1.144 290 P CA 1.109 63.967 63.100 -0.404 0.000 0.783 290 P CB -0.285 31.108 31.700 -0.510 0.000 0.771 291 Y N -1.030 119.290 120.300 0.033 0.000 2.457 291 Y HA 0.224 4.775 4.550 0.001 0.000 0.263 291 Y C 1.594 177.508 175.900 0.023 0.000 1.164 291 Y CA -0.655 57.469 58.100 0.040 0.000 1.274 291 Y CB -0.793 37.702 38.460 0.058 0.000 1.097 291 Y HN -0.184 nan 8.280 nan 0.000 0.523 292 L N 4.269 125.536 121.223 0.073 0.000 2.514 292 L HA 0.020 4.361 4.340 0.001 0.000 0.280 292 L C -1.820 175.073 176.870 0.040 0.000 1.223 292 L CA -1.610 53.257 54.840 0.045 0.000 0.864 292 L CB 0.174 42.232 42.059 -0.001 0.000 1.118 292 L HN -0.042 nan 8.230 nan 0.000 0.494 293 P HA -0.007 nan 4.420 nan 0.000 0.269 293 P C -0.603 176.707 177.300 0.018 0.000 1.215 293 P CA -0.100 63.021 63.100 0.035 0.000 0.780 293 P CB 1.342 33.051 31.700 0.015 0.000 0.898 294 V N 3.362 123.303 119.914 0.044 0.000 2.713 294 V HA 0.486 4.606 4.120 0.001 0.000 0.307 294 V C -2.054 174.029 176.094 -0.019 0.000 1.052 294 V CA -2.474 59.823 62.300 -0.005 0.000 0.967 294 V CB 1.629 33.524 31.823 0.120 0.000 1.019 294 V HN 0.614 nan 8.190 nan 0.000 0.459 295 P HA 0.434 nan 4.420 nan 0.000 0.285 295 P C -1.510 175.605 177.300 -0.308 0.000 1.280 295 P CA -0.647 62.091 63.100 -0.602 0.000 0.862 295 P CB 1.797 32.658 31.700 -1.397 0.000 1.153 296 L N 0.579 121.630 121.223 -0.288 0.000 2.334 296 L HA 0.442 4.783 4.340 0.001 0.000 0.276 296 L C 0.053 176.787 176.870 -0.228 0.000 1.014 296 L CA -1.395 53.333 54.840 -0.187 0.000 0.815 296 L CB 2.076 44.057 42.059 -0.129 0.000 1.268 296 L HN 0.073 nan 8.230 nan 0.000 0.428 297 V N 2.552 122.379 119.914 -0.145 0.000 2.455 297 V HA 0.273 4.394 4.120 0.001 0.000 0.273 297 V C 0.050 176.110 176.094 -0.058 0.000 1.045 297 V CA -0.372 61.854 62.300 -0.123 0.000 0.976 297 V CB 0.890 32.707 31.823 -0.009 0.000 0.993 297 V HN 0.659 nan 8.190 nan 0.000 0.475 298 E N 4.194 124.203 120.200 -0.318 0.000 2.392 298 E HA 0.545 4.895 4.350 0.001 0.000 0.269 298 E C -0.710 175.664 176.600 -0.377 0.000 0.924 298 E CA -1.009 55.190 56.400 -0.334 0.000 0.784 298 E CB 2.805 32.157 29.700 -0.579 0.000 1.292 298 E HN 0.729 nan 8.360 nan 0.000 0.447 299 R N -0.265 120.019 120.500 -0.359 0.000 2.360 299 R HA 0.751 5.092 4.340 0.001 0.000 0.318 299 R C 0.084 176.250 176.300 -0.222 0.000 0.950 299 R CA -0.757 55.038 56.100 -0.509 0.000 0.837 299 R CB 1.333 30.968 30.300 -1.109 0.000 1.165 299 R HN 0.472 nan 8.270 nan 0.000 0.458 300 G N 1.743 110.540 108.800 -0.005 0.000 2.828 300 G HA2 0.176 4.137 3.960 0.001 0.000 0.244 300 G HA3 0.176 4.137 3.960 0.001 0.000 0.244 300 G C 0.093 174.914 174.900 -0.132 0.000 1.365 300 G CA -0.726 44.388 45.100 0.023 0.000 1.041 300 G HN 0.677 nan 8.290 nan 0.000 0.560 301 E N 0.088 120.218 120.200 -0.117 0.000 2.051 301 E HA -0.130 4.221 4.350 0.001 0.000 0.192 301 E C 2.074 178.594 176.600 -0.134 0.000 0.991 301 E CA 1.757 58.085 56.400 -0.121 0.000 0.799 301 E CB -0.118 29.522 29.700 -0.100 0.000 0.748 301 E HN 0.610 nan 8.360 nan 0.000 0.449 302 E N 0.751 120.869 120.200 -0.138 0.000 2.017 302 E HA 0.047 4.397 4.350 0.001 0.000 0.193 302 E C 1.180 177.704 176.600 -0.127 0.000 0.997 302 E CA 1.237 57.565 56.400 -0.121 0.000 0.804 302 E CB -0.219 29.405 29.700 -0.127 0.000 0.757 302 E HN 0.315 nan 8.360 nan 0.000 0.448 303 G N -1.071 107.642 108.800 -0.145 0.000 2.392 303 G HA2 0.325 4.286 3.960 0.001 0.000 0.260 303 G HA3 0.325 4.286 3.960 0.001 0.000 0.260 303 G C -1.501 173.267 174.900 -0.219 0.000 1.226 303 G CA -1.025 43.935 45.100 -0.234 0.000 0.913 303 G HN 0.032 nan 8.290 nan 0.000 0.483 304 F N 1.365 121.307 119.950 -0.013 0.000 2.429 304 F HA 0.661 5.189 4.527 0.001 0.000 0.348 304 F C 0.445 176.299 175.800 0.090 0.000 1.109 304 F CA 0.286 58.262 58.000 -0.040 0.000 1.232 304 F CB 1.014 39.959 39.000 -0.091 0.000 1.157 304 F HN 0.603 nan 8.300 nan 0.000 0.564 305 Y N 0.276 120.619 120.300 0.072 0.000 2.638 305 Y HA 0.655 5.205 4.550 0.001 0.000 0.335 305 Y C -2.050 173.824 175.900 -0.043 0.000 1.155 305 Y CA -2.067 56.036 58.100 0.005 0.000 1.046 305 Y CB 0.466 38.920 38.460 -0.011 0.000 1.303 305 Y HN 0.225 nan 8.280 nan 0.000 0.460 306 L N 3.433 124.645 121.223 -0.017 0.000 2.283 306 L HA 0.288 4.629 4.340 0.001 0.000 0.287 306 L C -0.336 176.469 176.870 -0.108 0.000 1.073 306 L CA -0.084 54.620 54.840 -0.228 0.000 0.822 306 L CB -0.101 41.775 42.059 -0.305 0.000 1.186 306 L HN 0.683 nan 8.230 nan 0.000 0.436 307 D N 2.536 122.771 120.400 -0.275 0.000 2.313 307 D HA 0.147 4.788 4.640 0.001 0.000 0.239 307 D C 0.367 176.563 176.300 -0.173 0.000 1.142 307 D CA -0.041 53.925 54.000 -0.058 0.000 0.847 307 D CB 0.615 41.352 40.800 -0.106 0.000 1.082 307 D HN 0.295 nan 8.370 nan 0.000 0.480 308 F N 0.845 120.856 119.950 0.102 0.000 2.704 308 F HA 0.109 4.636 4.527 0.001 0.000 0.304 308 F C 1.106 176.945 175.800 0.065 0.000 1.094 308 F CA -0.424 57.623 58.000 0.079 0.000 1.275 308 F CB 0.463 39.514 39.000 0.085 0.000 1.073 308 F HN 0.244 nan 8.300 nan 0.000 0.586 309 D N 1.946 122.478 120.400 0.220 0.000 2.508 309 D HA 0.130 4.771 4.640 0.001 0.000 0.224 309 D C -0.206 176.148 176.300 0.090 0.000 1.171 309 D CA 0.240 54.326 54.000 0.143 0.000 1.006 309 D CB -0.147 40.726 40.800 0.122 0.000 1.073 309 D HN 0.165 nan 8.370 nan 0.000 0.513 310 R N 3.925 124.475 120.500 0.083 0.000 2.734 310 R HA 0.173 4.513 4.340 0.001 0.000 0.268 310 R C -1.705 174.620 176.300 0.043 0.000 1.785 310 R CA -1.149 54.975 56.100 0.040 0.000 1.461 310 R CB 1.641 31.954 30.300 0.022 0.000 1.308 310 R HN 0.182 nan 8.270 nan 0.000 0.586 311 P HA -0.207 nan 4.420 nan 0.000 0.218 311 P C 0.240 177.566 177.300 0.043 0.000 1.146 311 P CA 1.341 64.464 63.100 0.039 0.000 0.820 311 P CB 0.399 32.117 31.700 0.030 0.000 0.778 312 K N -0.473 119.936 120.400 0.015 0.000 2.372 312 K HA 0.141 4.462 4.320 0.001 0.000 0.200 312 K C 0.946 177.606 176.600 0.101 0.000 1.022 312 K CA -0.190 56.124 56.287 0.046 0.000 1.125 312 K CB 0.304 32.757 32.500 -0.077 0.000 0.855 312 K HN 0.010 nan 8.250 nan 0.000 0.524 313 S N 1.327 117.069 115.700 0.070 0.000 2.563 313 S HA -0.005 4.466 4.470 0.001 0.000 0.284 313 S C 1.340 176.019 174.600 0.132 0.000 1.331 313 S CA -0.434 57.823 58.200 0.096 0.000 1.047 313 S CB 0.362 63.609 63.200 0.079 0.000 0.859 313 S HN 0.350 nan 8.310 nan 0.000 0.514 314 I N 1.788 122.440 120.570 0.136 0.000 3.291 314 I HA 0.380 4.550 4.170 0.001 0.000 0.279 314 I C 1.224 177.392 176.117 0.084 0.000 1.294 314 I CA 0.395 61.763 61.300 0.113 0.000 1.428 314 I CB -1.077 36.983 38.000 0.099 0.000 1.070 314 I HN 0.868 nan 8.210 nan 0.000 0.478 315 G N 1.326 110.179 108.800 0.088 0.000 2.460 315 G HA2 -0.095 3.865 3.960 0.001 0.000 0.207 315 G HA3 -0.095 3.865 3.960 0.001 0.000 0.207 315 G C -0.596 174.358 174.900 0.090 0.000 1.170 315 G CA -0.527 44.626 45.100 0.088 0.000 1.151 315 G HN 0.344 nan 8.290 nan 0.000 0.575 316 R N -0.190 120.359 120.500 0.081 0.000 2.562 316 R HA 0.574 4.914 4.340 0.001 0.000 0.298 316 R C 1.089 177.424 176.300 0.059 0.000 0.961 316 R CA -0.015 56.134 56.100 0.081 0.000 0.881 316 R CB 1.912 32.267 30.300 0.090 0.000 1.159 316 R HN 1.027 nan 8.270 nan 0.000 0.450 317 V N -0.120 119.825 119.914 0.052 0.000 3.645 317 V HA 0.364 4.485 4.120 0.001 0.000 0.275 317 V C -0.050 176.168 176.094 0.207 0.000 1.356 317 V CA 0.099 62.445 62.300 0.077 0.000 1.051 317 V CB -0.299 31.455 31.823 -0.115 0.000 0.828 317 V HN 0.775 nan 8.190 nan 0.000 0.441 318 R N -0.928 119.651 120.500 0.130 0.000 2.728 318 R HA 0.588 4.928 4.340 0.001 0.000 0.274 318 R C -0.671 175.607 176.300 -0.037 0.000 1.032 318 R CA 0.267 56.419 56.100 0.087 0.000 0.866 318 R CB 0.761 31.179 30.300 0.196 0.000 1.263 318 R HN 0.003 nan 8.270 nan 0.000 0.475 319 S N 0.975 116.570 115.700 -0.176 0.000 2.579 319 S HA 0.510 4.981 4.470 0.001 0.000 0.275 319 S C -0.125 174.185 174.600 -0.484 0.000 1.345 319 S CA 0.293 58.202 58.200 -0.486 0.000 1.031 319 S CB -0.352 62.367 63.200 -0.801 0.000 0.892 319 S HN 0.456 nan 8.310 nan 0.000 0.529 320 F N 1.257 121.095 119.950 -0.186 0.000 2.183 320 F HA -0.302 4.226 4.527 0.001 0.000 0.318 320 F C 0.715 176.239 175.800 -0.460 0.000 0.958 320 F CA 1.561 59.204 58.000 -0.595 0.000 0.912 320 F CB -1.602 36.965 39.000 -0.721 0.000 4.135 320 F HN 0.729 nan 8.300 nan 0.000 0.137 321 Y N 0.401 120.855 120.300 0.257 0.000 2.527 321 Y HA 0.604 5.154 4.550 0.001 0.000 0.247 321 Y C 0.900 176.857 175.900 0.094 0.000 1.138 321 Y CA -0.287 57.888 58.100 0.124 0.000 1.228 321 Y CB 0.607 39.112 38.460 0.075 0.000 1.252 321 Y HN 1.008 nan 8.280 nan 0.000 0.531 322 G N 0.339 109.243 108.800 0.173 0.000 2.340 322 G HA2 -0.123 3.837 3.960 0.001 0.000 0.527 322 G HA3 -0.123 3.837 3.960 0.001 0.000 0.527 322 G C -1.337 173.637 174.900 0.123 0.000 1.381 322 G CA -1.290 43.889 45.100 0.133 0.000 1.001 322 G HN -0.042 nan 8.290 nan 0.000 0.626 323 N N 0.826 119.570 118.700 0.074 0.000 2.971 323 N HA 0.168 4.908 4.740 0.001 0.000 0.294 323 N C 1.241 176.770 175.510 0.032 0.000 1.210 323 N CA -0.264 52.812 53.050 0.044 0.000 1.157 323 N CB -0.091 38.392 38.487 -0.007 0.000 1.450 323 N HN 0.500 nan 8.380 nan 0.000 0.527 324 F N 1.573 121.492 119.950 -0.052 0.000 2.063 324 F HA -0.292 4.236 4.527 0.001 0.000 0.298 324 F C 1.652 177.377 175.800 -0.126 0.000 1.105 324 F CA 1.489 59.434 58.000 -0.090 0.000 1.215 324 F CB 0.040 38.990 39.000 -0.084 0.000 0.972 324 F HN 0.242 nan 8.300 nan 0.000 0.483 325 L N 0.245 121.381 121.223 -0.144 0.000 2.127 325 L HA -0.163 4.177 4.340 0.001 0.000 0.211 325 L C 2.640 179.360 176.870 -0.251 0.000 1.089 325 L CA 1.875 56.585 54.840 -0.217 0.000 0.757 325 L CB -1.830 40.211 42.059 -0.031 0.000 0.899 325 L HN 0.300 nan 8.230 nan 0.000 0.434 326 A N -1.233 121.475 122.820 -0.187 0.000 1.968 326 A HA -0.064 4.256 4.320 0.001 0.000 0.217 326 A C 2.247 179.705 177.584 -0.210 0.000 1.169 326 A CA 0.911 52.856 52.037 -0.154 0.000 0.638 326 A CB -0.487 18.455 19.000 -0.097 0.000 0.812 326 A HN 0.393 nan 8.150 nan 0.000 0.446 327 L N -0.505 120.539 121.223 -0.299 0.000 2.083 327 L HA -0.142 4.198 4.340 0.001 0.000 0.209 327 L C 2.423 179.061 176.870 -0.386 0.000 1.083 327 L CA 0.841 55.488 54.840 -0.321 0.000 0.752 327 L CB -0.713 41.133 42.059 -0.356 0.000 0.899 327 L HN 0.213 nan 8.230 nan 0.000 0.433 328 V N 0.075 119.623 119.914 -0.610 0.000 2.295 328 V HA -0.280 3.840 4.120 0.001 0.000 0.246 328 V C 2.674 178.623 176.094 -0.241 0.000 1.049 328 V CA 1.779 63.736 62.300 -0.572 0.000 1.024 328 V CB -0.634 30.772 31.823 -0.694 0.000 0.648 328 V HN 0.427 nan 8.190 nan 0.000 0.447 329 R N 0.225 120.584 120.500 -0.234 0.000 2.081 329 R HA -0.137 4.204 4.340 0.001 0.000 0.235 329 R C 2.429 178.541 176.300 -0.314 0.000 1.131 329 R CA 1.566 57.501 56.100 -0.276 0.000 0.960 329 R CB -0.641 29.565 30.300 -0.157 0.000 0.856 329 R HN 0.537 nan 8.270 nan 0.000 0.436 330 A N 0.286 123.027 122.820 -0.131 0.000 1.930 330 A HA -0.186 4.134 4.320 0.001 0.000 0.217 330 A C 1.890 179.512 177.584 0.064 0.000 1.175 330 A CA 0.981 53.013 52.037 -0.009 0.000 0.627 330 A CB -0.752 18.190 19.000 -0.095 0.000 0.815 330 A HN 0.608 nan 8.150 nan 0.000 0.443 331 W N 0.711 121.918 121.300 -0.156 0.000 2.355 331 W HA -0.138 4.523 4.660 0.001 0.000 0.309 331 W C 2.417 178.901 176.519 -0.058 0.000 1.206 331 W CA 2.312 59.616 57.345 -0.068 0.000 1.284 331 W CB -0.149 29.235 29.460 -0.128 0.000 1.145 331 W HN 0.345 nan 8.180 nan 0.000 0.502 332 A N -0.371 122.624 122.820 0.292 0.000 1.883 332 A HA -0.298 4.023 4.320 0.001 0.000 0.217 332 A C 1.871 179.468 177.584 0.022 0.000 1.186 332 A CA 1.854 53.985 52.037 0.157 0.000 0.624 332 A CB -1.734 17.302 19.000 0.060 0.000 0.822 332 A HN 0.579 nan 8.150 nan 0.000 0.444 333 Y N 0.579 120.770 120.300 -0.182 0.000 2.097 333 Y HA -0.215 4.335 4.550 0.001 0.000 0.282 333 Y C 2.034 177.916 175.900 -0.030 0.000 1.152 333 Y CA 1.725 59.847 58.100 0.037 0.000 1.136 333 Y CB -0.456 38.068 38.460 0.107 0.000 0.975 333 Y HN 0.286 nan 8.280 nan 0.000 0.498 334 I N -0.324 120.143 120.570 -0.171 0.000 2.315 334 I HA -0.261 3.910 4.170 0.001 0.000 0.248 334 I C 2.158 177.972 176.117 -0.505 0.000 1.117 334 I CA 0.965 62.041 61.300 -0.373 0.000 1.404 334 I CB -0.335 37.478 38.000 -0.312 0.000 1.071 334 I HN 0.076 nan 8.210 nan 0.000 0.419 335 R N 0.219 120.371 120.500 -0.580 0.000 2.235 335 R HA -0.003 4.338 4.340 0.001 0.000 0.213 335 R C 2.062 178.161 176.300 -0.335 0.000 1.059 335 R CA 0.923 56.654 56.100 -0.614 0.000 0.997 335 R CB -0.939 28.787 30.300 -0.957 0.000 0.884 335 R HN 0.337 nan 8.270 nan 0.000 0.462 336 T N 1.041 115.461 114.554 -0.223 0.000 2.814 336 T HA 0.013 4.363 4.350 0.001 0.000 0.254 336 T C 1.771 176.380 174.700 -0.153 0.000 1.037 336 T CA 0.596 62.631 62.100 -0.108 0.000 1.143 336 T CB -0.012 68.873 68.868 0.028 0.000 0.866 336 T HN -0.024 nan 8.240 nan 0.000 0.431 337 L N 0.612 121.692 121.223 -0.239 0.000 2.095 337 L HA 0.305 4.646 4.340 0.001 0.000 0.204 337 L C 1.628 178.355 176.870 -0.238 0.000 1.080 337 L CA 1.249 55.942 54.840 -0.246 0.000 0.759 337 L CB -1.277 40.558 42.059 -0.374 0.000 0.914 337 L HN 0.551 nan 8.230 nan 0.000 0.439 338 G N -1.053 107.569 108.800 -0.297 0.000 2.796 338 G HA2 -0.311 3.649 3.960 0.001 0.000 0.226 338 G HA3 -0.311 3.649 3.960 0.001 0.000 0.226 338 G C 0.469 175.220 174.900 -0.248 0.000 1.381 338 G CA -0.012 44.920 45.100 -0.279 0.000 0.867 338 G HN 0.261 nan 8.290 nan 0.000 0.552 339 L N -0.134 120.956 121.223 -0.222 0.000 2.012 339 L HA 0.034 4.374 4.340 0.001 0.000 0.210 339 L C 2.702 179.452 176.870 -0.199 0.000 1.073 339 L CA 3.151 57.868 54.840 -0.205 0.000 0.748 339 L CB -0.621 41.323 42.059 -0.193 0.000 0.891 339 L HN 0.675 nan 8.230 nan 0.000 0.431 340 E N -0.092 120.002 120.200 -0.177 0.000 2.150 340 E HA -0.104 4.246 4.350 0.001 0.000 0.193 340 E C 2.130 178.660 176.600 -0.117 0.000 0.985 340 E CA 1.089 57.397 56.400 -0.153 0.000 0.814 340 E CB -0.705 28.922 29.700 -0.122 0.000 0.752 340 E HN 0.665 nan 8.360 nan 0.000 0.466 341 G N 1.029 109.751 108.800 -0.130 0.000 2.402 341 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 341 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 341 G C 1.734 176.568 174.900 -0.111 0.000 1.162 341 G CA 0.306 45.338 45.100 -0.113 0.000 0.777 341 G HN 0.171 nan 8.290 nan 0.000 0.539 342 L N -0.220 120.908 121.223 -0.157 0.000 2.093 342 L HA 0.011 4.352 4.340 0.001 0.000 0.208 342 L C 2.929 179.781 176.870 -0.030 0.000 1.085 342 L CA 1.025 55.788 54.840 -0.129 0.000 0.755 342 L CB -0.280 41.685 42.059 -0.157 0.000 0.904 342 L HN 0.152 nan 8.230 nan 0.000 0.435 343 K N 0.212 120.569 120.400 -0.072 0.000 2.057 343 K HA -0.220 4.100 4.320 0.001 0.000 0.207 343 K C 2.195 178.973 176.600 0.298 0.000 1.049 343 K CA 1.277 57.556 56.287 -0.013 0.000 0.931 343 K CB -0.038 32.210 32.500 -0.420 0.000 0.714 343 K HN 0.145 nan 8.250 nan 0.000 0.440 344 K N 0.726 121.206 120.400 0.134 0.000 2.057 344 K HA -0.142 4.179 4.320 0.001 0.000 0.207 344 K C 2.080 178.762 176.600 0.137 0.000 1.049 344 K CA 1.260 57.637 56.287 0.150 0.000 0.931 344 K CB -0.100 32.438 32.500 0.064 0.000 0.714 344 K HN 0.111 nan 8.250 nan 0.000 0.440 345 A N 1.155 124.035 122.820 0.099 0.000 1.883 345 A HA -0.161 4.159 4.320 0.001 0.000 0.217 345 A C 2.344 179.992 177.584 0.107 0.000 1.186 345 A CA 2.079 54.172 52.037 0.094 0.000 0.624 345 A CB -0.908 18.144 19.000 0.087 0.000 0.822 345 A HN 0.500 nan 8.150 nan 0.000 0.444 346 A N -0.253 122.656 122.820 0.148 0.000 1.877 346 A HA 0.141 4.462 4.320 0.001 0.000 0.216 346 A C 2.531 180.151 177.584 0.059 0.000 1.186 346 A CA 2.265 54.383 52.037 0.135 0.000 0.620 346 A CB -1.075 18.078 19.000 0.256 0.000 0.822 346 A HN 1.105 nan 8.150 nan 0.000 0.443 347 A N -0.339 122.530 122.820 0.082 0.000 1.902 347 A HA -0.024 4.297 4.320 0.001 0.000 0.217 347 A C 2.120 179.687 177.584 -0.028 0.000 1.181 347 A CA 1.498 53.485 52.037 -0.084 0.000 0.623 347 A CB -0.586 18.404 19.000 -0.016 0.000 0.818 347 A HN 0.471 nan 8.150 nan 0.000 0.443 348 L N -0.988 120.253 121.223 0.030 0.000 2.291 348 L HA -0.090 4.250 4.340 0.001 0.000 0.214 348 L C 2.922 179.815 176.870 0.039 0.000 1.120 348 L CA 0.671 55.525 54.840 0.023 0.000 0.799 348 L CB -0.436 41.641 42.059 0.030 0.000 0.925 348 L HN 0.454 nan 8.230 nan 0.000 0.446 349 A N -0.332 122.523 122.820 0.059 0.000 1.929 349 A HA -0.083 4.238 4.320 0.001 0.000 0.216 349 A C 2.298 179.941 177.584 0.099 0.000 1.176 349 A CA 1.183 53.273 52.037 0.088 0.000 0.628 349 A CB -0.480 18.582 19.000 0.104 0.000 0.816 349 A HN 0.163 nan 8.150 nan 0.000 0.444 350 V N -0.317 119.634 119.914 0.062 0.000 2.379 350 V HA -0.169 3.952 4.120 0.001 0.000 0.245 350 V C 2.452 178.576 176.094 0.049 0.000 1.044 350 V CA 1.744 64.078 62.300 0.057 0.000 1.036 350 V CB -0.612 31.195 31.823 -0.026 0.000 0.664 350 V HN 0.573 nan 8.190 nan 0.000 0.453 351 L N 0.815 122.048 121.223 0.017 0.000 2.046 351 L HA -0.131 4.209 4.340 0.001 0.000 0.208 351 L C 2.119 179.035 176.870 0.077 0.000 1.077 351 L CA 1.948 56.800 54.840 0.020 0.000 0.747 351 L CB -0.998 41.047 42.059 -0.024 0.000 0.896 351 L HN 0.285 nan 8.230 nan 0.000 0.432 352 N N 0.128 118.877 118.700 0.082 0.000 2.084 352 N HA -0.132 4.609 4.740 0.001 0.000 0.190 352 N C 1.836 177.472 175.510 0.211 0.000 1.030 352 N CA 1.690 54.819 53.050 0.131 0.000 0.849 352 N CB -0.537 38.013 38.487 0.105 0.000 1.012 352 N HN 0.529 nan 8.380 nan 0.000 0.423 353 A N 0.781 123.721 122.820 0.199 0.000 1.873 353 A HA -0.106 4.215 4.320 0.001 0.000 0.215 353 A C 2.250 179.979 177.584 0.241 0.000 1.186 353 A CA 1.382 53.596 52.037 0.295 0.000 0.616 353 A CB -0.510 18.640 19.000 0.249 0.000 0.823 353 A HN 0.242 nan 8.150 nan 0.000 0.442 354 R N -2.271 118.311 120.500 0.136 0.000 2.120 354 R HA -0.161 4.179 4.340 0.001 0.000 0.234 354 R C 2.015 178.331 176.300 0.026 0.000 1.123 354 R CA 1.708 57.830 56.100 0.036 0.000 0.975 354 R CB -0.389 29.933 30.300 0.038 0.000 0.866 354 R HN 0.655 nan 8.270 nan 0.000 0.446 355 Y N 0.465 120.749 120.300 -0.026 0.000 2.153 355 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 355 Y C 1.846 177.728 175.900 -0.031 0.000 1.127 355 Y CA 1.370 59.453 58.100 -0.029 0.000 1.131 355 Y CB -0.416 38.041 38.460 -0.006 0.000 0.995 355 Y HN 0.086 nan 8.280 nan 0.000 0.505 356 L N 1.435 122.715 121.223 0.094 0.000 2.127 356 L HA -0.182 4.159 4.340 0.001 0.000 0.211 356 L C 2.386 179.179 176.870 -0.129 0.000 1.089 356 L CA 2.020 56.892 54.840 0.054 0.000 0.757 356 L CB -0.986 41.265 42.059 0.320 0.000 0.899 356 L HN 0.300 nan 8.230 nan 0.000 0.434 357 K N -0.815 119.337 120.400 -0.413 0.000 2.026 357 K HA -0.202 4.118 4.320 0.001 0.000 0.208 357 K C 1.913 178.226 176.600 -0.478 0.000 1.048 357 K CA 1.543 57.244 56.287 -0.978 0.000 0.929 357 K CB -0.067 31.725 32.500 -1.180 0.000 0.713 357 K HN 0.317 nan 8.250 nan 0.000 0.439 358 E N 1.091 121.084 120.200 -0.344 0.000 2.085 358 E HA -0.184 4.166 4.350 0.001 0.000 0.194 358 E C 2.162 178.612 176.600 -0.250 0.000 0.994 358 E CA 1.035 57.278 56.400 -0.262 0.000 0.801 358 E CB -0.285 29.274 29.700 -0.235 0.000 0.743 358 E HN 0.388 nan 8.360 nan 0.000 0.453 359 L N 0.078 121.112 121.223 -0.315 0.000 2.042 359 L HA -0.217 4.124 4.340 0.001 0.000 0.210 359 L C 2.473 179.261 176.870 -0.137 0.000 1.076 359 L CA 0.723 55.415 54.840 -0.246 0.000 0.749 359 L CB -0.461 41.434 42.059 -0.272 0.000 0.893 359 L HN 0.142 nan 8.230 nan 0.000 0.432 360 L N -0.181 120.969 121.223 -0.122 0.000 2.093 360 L HA -0.161 4.180 4.340 0.001 0.000 0.208 360 L C 2.485 179.385 176.870 0.049 0.000 1.085 360 L CA 1.675 56.482 54.840 -0.055 0.000 0.755 360 L CB -0.651 41.358 42.059 -0.083 0.000 0.904 360 L HN 0.118 nan 8.230 nan 0.000 0.435 361 K N -0.578 119.798 120.400 -0.040 0.000 2.097 361 K HA -0.160 4.160 4.320 0.001 0.000 0.206 361 K C 1.870 178.457 176.600 -0.022 0.000 1.049 361 K CA 1.299 57.575 56.287 -0.019 0.000 0.933 361 K CB -0.069 32.383 32.500 -0.079 0.000 0.717 361 K HN 0.382 nan 8.250 nan 0.000 0.442 362 E N 0.348 120.519 120.200 -0.049 0.000 2.347 362 E HA -0.098 4.253 4.350 0.001 0.000 0.196 362 E C 1.278 177.856 176.600 -0.036 0.000 1.008 362 E CA 0.582 56.951 56.400 -0.051 0.000 0.852 362 E CB 0.266 29.922 29.700 -0.073 0.000 0.783 362 E HN 0.074 nan 8.360 nan 0.000 0.505 363 K N -0.583 119.818 120.400 0.003 0.000 2.444 363 K HA 0.068 4.388 4.320 0.001 0.000 0.193 363 K C 1.093 177.663 176.600 -0.050 0.000 1.024 363 K CA 0.686 56.980 56.287 0.012 0.000 1.077 363 K CB 1.137 33.697 32.500 0.100 0.000 0.833 363 K HN 0.266 nan 8.250 nan 0.000 0.517 364 G N 0.534 109.301 108.800 -0.055 0.000 2.184 364 G HA2 -0.239 3.722 3.960 0.001 0.000 0.206 364 G HA3 -0.239 3.722 3.960 0.001 0.000 0.206 364 G C -0.233 174.532 174.900 -0.224 0.000 0.995 364 G CA -0.442 44.561 45.100 -0.160 0.000 0.651 364 G HN 0.190 nan 8.290 nan 0.000 0.511 365 Y N 0.744 120.988 120.300 -0.093 0.000 2.301 365 Y HA 0.682 5.233 4.550 0.001 0.000 0.328 365 Y C 1.307 177.179 175.900 -0.046 0.000 1.242 365 Y CA -0.064 57.996 58.100 -0.066 0.000 1.323 365 Y CB 0.645 39.079 38.460 -0.043 0.000 1.266 365 Y HN 0.178 nan 8.280 nan 0.000 0.527 366 R N 0.291 120.860 120.500 0.115 0.000 2.732 366 R HA 0.734 5.074 4.340 0.001 0.000 0.278 366 R C -1.569 174.777 176.300 0.077 0.000 0.976 366 R CA -0.948 55.184 56.100 0.053 0.000 0.963 366 R CB 1.615 31.920 30.300 0.009 0.000 1.150 366 R HN 0.368 nan 8.270 nan 0.000 0.478 367 V N 3.543 123.477 119.914 0.033 0.000 2.380 367 V HA 0.204 4.324 4.120 0.001 0.000 0.272 367 V C -1.566 174.516 176.094 -0.019 0.000 1.011 367 V CA -1.166 61.164 62.300 0.051 0.000 0.826 367 V CB 1.556 33.401 31.823 0.037 0.000 1.040 367 V HN 0.818 nan 8.190 nan 0.000 0.441 368 P HA -0.107 nan 4.420 nan 0.000 0.223 368 P C -0.186 176.798 177.300 -0.526 0.000 1.144 368 P CA 1.176 64.077 63.100 -0.331 0.000 0.783 368 P CB 0.143 31.588 31.700 -0.425 0.000 0.771 369 Y N 1.040 121.361 120.300 0.034 0.000 2.628 369 Y HA 0.209 4.759 4.550 0.001 0.000 0.354 369 Y C 0.064 175.988 175.900 0.040 0.000 1.061 369 Y CA -1.597 56.523 58.100 0.034 0.000 1.251 369 Y CB 0.450 38.931 38.460 0.036 0.000 1.098 369 Y HN -0.101 nan 8.280 nan 0.000 0.626 370 D N 0.446 120.920 120.400 0.124 0.000 2.930 370 D HA 0.287 4.928 4.640 0.001 0.000 0.304 370 D C 0.626 176.964 176.300 0.063 0.000 1.298 370 D CA -0.201 53.847 54.000 0.080 0.000 0.949 370 D CB 0.454 41.263 40.800 0.015 0.000 1.013 370 D HN 0.562 nan 8.370 nan 0.000 0.510 371 G N 1.289 110.145 108.800 0.093 0.000 2.553 371 G HA2 0.326 4.287 3.960 0.001 0.000 0.278 371 G HA3 0.326 4.287 3.960 0.001 0.000 0.278 371 G C -2.161 172.775 174.900 0.059 0.000 1.349 371 G CA -1.244 43.900 45.100 0.073 0.000 1.037 371 G HN 0.196 nan 8.290 nan 0.000 0.508 372 P HA 0.055 nan 4.420 nan 0.000 0.258 372 P C 0.143 177.480 177.300 0.062 0.000 1.214 372 P CA 0.159 63.279 63.100 0.034 0.000 0.872 372 P CB 0.511 32.220 31.700 0.016 0.000 0.890 373 S N 4.544 120.278 115.700 0.058 0.000 2.549 373 S HA 0.197 4.667 4.470 0.001 0.000 0.286 373 S C 0.955 175.622 174.600 0.112 0.000 1.314 373 S CA -0.438 57.823 58.200 0.101 0.000 1.062 373 S CB -0.028 63.225 63.200 0.089 0.000 0.865 373 S HN 0.185 nan 8.310 nan 0.000 0.498 374 M N 2.796 122.494 119.600 0.163 0.000 2.307 374 M HA 0.203 4.684 4.480 0.001 0.000 0.212 374 M C 1.916 178.346 176.300 0.216 0.000 1.447 374 M CA 0.322 55.734 55.300 0.187 0.000 1.872 374 M CB -1.755 31.005 32.600 0.266 0.000 1.106 374 M HN 0.965 nan 8.290 nan 0.000 0.903 375 H N 0.871 119.988 119.070 0.078 0.000 2.546 375 H HA 0.146 4.703 4.556 0.001 0.000 0.277 375 H C -0.325 175.051 175.328 0.080 0.000 1.004 375 H CA 0.704 56.793 56.048 0.069 0.000 1.231 375 H CB -0.146 29.641 29.762 0.042 0.000 1.382 375 H HN 0.623 nan 8.280 nan 0.000 0.580 376 E N -0.307 119.696 120.200 -0.328 0.000 2.447 376 E HA 0.497 4.848 4.350 0.001 0.000 0.279 376 E C -1.371 175.220 176.600 -0.015 0.000 1.053 376 E CA -1.182 55.030 56.400 -0.314 0.000 0.840 376 E CB 1.860 31.197 29.700 -0.605 0.000 1.409 376 E HN 0.119 nan 8.360 nan 0.000 0.461 377 F N -1.713 118.187 119.950 -0.084 0.000 2.686 377 F HA 0.727 5.255 4.527 0.001 0.000 0.311 377 F C -1.926 173.867 175.800 -0.012 0.000 1.128 377 F CA -1.188 56.798 58.000 -0.023 0.000 0.946 377 F CB 1.257 40.257 39.000 -0.001 0.000 1.336 377 F HN 0.248 nan 8.300 nan 0.000 0.457 378 V N 2.085 122.132 119.914 0.221 0.000 2.409 378 V HA 0.865 4.985 4.120 0.001 0.000 0.291 378 V C -0.023 176.216 176.094 0.242 0.000 1.020 378 V CA -0.224 62.143 62.300 0.111 0.000 0.848 378 V CB 0.663 32.535 31.823 0.082 0.000 0.990 378 V HN 1.235 nan 8.190 nan 0.000 0.430 379 A N 4.866 127.802 122.820 0.193 0.000 2.347 379 A HA 1.015 5.335 4.320 0.001 0.000 0.301 379 A C -0.740 176.923 177.584 0.131 0.000 1.163 379 A CA -0.707 51.460 52.037 0.217 0.000 0.860 379 A CB 1.885 21.068 19.000 0.305 0.000 1.367 379 A HN 0.866 nan 8.150 nan 0.000 0.461 380 Q N -0.388 119.507 119.800 0.158 0.000 2.377 380 Q HA 0.594 4.934 4.340 0.001 0.000 0.279 380 Q C -3.087 173.018 176.000 0.174 0.000 1.049 380 Q CA -2.079 53.796 55.803 0.120 0.000 0.825 380 Q CB 2.450 31.226 28.738 0.063 0.000 1.401 380 Q HN 0.476 nan 8.270 nan 0.000 0.404 381 P HA 0.165 nan 4.420 nan 0.000 0.272 381 P C -2.395 174.862 177.300 -0.071 0.000 1.240 381 P CA -1.021 62.076 63.100 -0.004 0.000 0.791 381 P CB -0.132 31.612 31.700 0.074 0.000 0.978 382 P HA -0.006 nan 4.420 nan 0.000 0.270 382 P C 0.092 177.461 177.300 0.115 0.000 1.223 382 P CA 0.161 63.210 63.100 -0.085 0.000 0.785 382 P CB 0.218 31.807 31.700 -0.185 0.000 0.923 383 E N 0.888 121.137 120.200 0.081 0.000 2.708 383 E HA -0.005 4.345 4.350 0.001 0.000 0.260 383 E C 1.180 177.851 176.600 0.118 0.000 0.937 383 E CA 0.853 57.303 56.400 0.083 0.000 0.953 383 E CB -0.979 28.744 29.700 0.038 0.000 0.915 383 E HN 0.866 nan 8.360 nan 0.000 0.487 384 G N 2.163 110.995 108.800 0.052 0.000 2.232 384 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 384 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 384 G C -0.206 174.560 174.900 -0.222 0.000 0.996 384 G CA -0.081 44.959 45.100 -0.099 0.000 0.626 384 G HN 0.404 nan 8.290 nan 0.000 0.509 385 F N 1.318 121.266 119.950 -0.003 0.000 2.458 385 F HA 0.758 5.285 4.527 0.001 0.000 0.330 385 F C 0.949 176.774 175.800 0.042 0.000 1.082 385 F CA -0.852 57.158 58.000 0.015 0.000 0.995 385 F CB 1.336 40.331 39.000 -0.009 0.000 1.170 385 F HN -0.112 nan 8.300 nan 0.000 0.478 386 R N 0.970 121.613 120.500 0.239 0.000 2.407 386 R HA 0.561 4.901 4.340 0.001 0.000 0.303 386 R C 0.694 177.113 176.300 0.198 0.000 0.981 386 R CA -0.427 55.796 56.100 0.205 0.000 0.905 386 R CB 1.646 32.053 30.300 0.178 0.000 1.099 386 R HN 0.881 nan 8.270 nan 0.000 0.459 387 A N 3.433 126.333 122.820 0.135 0.000 1.908 387 A HA -0.199 4.122 4.320 0.001 0.000 0.218 387 A C 1.894 179.535 177.584 0.095 0.000 1.181 387 A CA 1.395 53.441 52.037 0.015 0.000 0.627 387 A CB -0.421 18.380 19.000 -0.332 0.000 0.818 387 A HN 0.701 nan 8.150 nan 0.000 0.445 388 L N 0.245 121.616 121.223 0.247 0.000 2.013 388 L HA -0.226 4.115 4.340 0.001 0.000 0.212 388 L C 1.674 178.620 176.870 0.126 0.000 1.073 388 L CA 2.772 57.754 54.840 0.237 0.000 0.753 388 L CB -0.651 41.560 42.059 0.254 0.000 0.890 388 L HN 0.387 nan 8.230 nan 0.000 0.432 389 D N -0.527 119.953 120.400 0.132 0.000 2.144 389 D HA -0.155 4.485 4.640 0.001 0.000 0.200 389 D C 2.341 178.719 176.300 0.129 0.000 0.978 389 D CA 1.575 55.641 54.000 0.110 0.000 0.833 389 D CB -0.137 40.744 40.800 0.135 0.000 0.961 389 D HN 0.418 nan 8.370 nan 0.000 0.470 390 L N 0.785 122.098 121.223 0.149 0.000 2.093 390 L HA -0.089 4.252 4.340 0.001 0.000 0.208 390 L C 2.593 179.510 176.870 0.078 0.000 1.085 390 L CA 0.788 55.709 54.840 0.135 0.000 0.755 390 L CB -0.367 41.773 42.059 0.134 0.000 0.904 390 L HN -0.040 nan 8.230 nan 0.000 0.435 391 A N 0.194 123.046 122.820 0.055 0.000 1.858 391 A HA -0.192 4.129 4.320 0.001 0.000 0.216 391 A C 2.308 179.886 177.584 -0.009 0.000 1.190 391 A CA 1.505 53.550 52.037 0.013 0.000 0.617 391 A CB -0.285 18.724 19.000 0.016 0.000 0.827 391 A HN 0.190 nan 8.150 nan 0.000 0.443 392 K N -0.381 120.014 120.400 -0.008 0.000 2.097 392 K HA -0.082 4.238 4.320 0.001 0.000 0.205 392 K C 2.101 178.683 176.600 -0.030 0.000 1.050 392 K CA 1.245 57.498 56.287 -0.056 0.000 0.938 392 K CB -1.235 31.207 32.500 -0.097 0.000 0.718 392 K HN 0.473 nan 8.250 nan 0.000 0.442 393 G N 1.735 110.567 108.800 0.055 0.000 2.440 393 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 393 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 393 G C 1.538 176.567 174.900 0.215 0.000 1.154 393 G CA 0.428 45.650 45.100 0.202 0.000 0.767 393 G HN 0.124 nan 8.290 nan 0.000 0.552 394 L N -0.032 121.270 121.223 0.132 0.000 2.012 394 L HA 0.002 4.343 4.340 0.001 0.000 0.210 394 L C 2.798 179.774 176.870 0.176 0.000 1.073 394 L CA 1.082 56.012 54.840 0.150 0.000 0.748 394 L CB -0.885 41.225 42.059 0.085 0.000 0.891 394 L HN 0.095 nan 8.230 nan 0.000 0.431 395 L N -0.541 120.716 121.223 0.057 0.000 2.013 395 L HA -0.236 4.105 4.340 0.001 0.000 0.212 395 L C 2.624 179.526 176.870 0.054 0.000 1.073 395 L CA 1.790 56.632 54.840 0.004 0.000 0.753 395 L CB -1.122 40.889 42.059 -0.079 0.000 0.890 395 L HN 0.360 nan 8.230 nan 0.000 0.432 396 E N -0.716 119.531 120.200 0.077 0.000 2.209 396 E HA -0.207 4.143 4.350 0.001 0.000 0.196 396 E C 1.823 178.550 176.600 0.211 0.000 0.993 396 E CA 1.058 57.539 56.400 0.136 0.000 0.819 396 E CB -0.231 29.570 29.700 0.169 0.000 0.745 396 E HN 0.248 nan 8.360 nan 0.000 0.477 397 L N -0.669 120.705 121.223 0.251 0.000 2.591 397 L HA 0.290 4.630 4.340 0.001 0.000 0.228 397 L C 1.506 178.460 176.870 0.140 0.000 1.133 397 L CA 1.121 56.123 54.840 0.270 0.000 0.880 397 L CB -0.137 42.156 42.059 0.391 0.000 1.033 397 L HN 0.368 nan 8.230 nan 0.000 0.450 398 G N -2.001 106.834 108.800 0.059 0.000 2.141 398 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 398 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 398 G C 0.249 175.002 174.900 -0.245 0.000 0.982 398 G CA 0.025 45.059 45.100 -0.111 0.000 0.662 398 G HN 0.200 nan 8.290 nan 0.000 0.527 399 F N -0.425 119.583 119.950 0.096 0.000 2.572 399 F HA 0.767 5.294 4.527 0.001 0.000 0.342 399 F C 0.597 176.428 175.800 0.052 0.000 1.064 399 F CA -1.044 57.044 58.000 0.148 0.000 1.008 399 F CB 1.315 40.472 39.000 0.261 0.000 1.303 399 F HN 0.060 nan 8.300 nan 0.000 0.492 400 H N 2.331 121.498 119.070 0.162 0.000 2.495 400 H HA 0.381 4.937 4.556 0.001 0.000 0.348 400 H C -2.782 172.513 175.328 -0.054 0.000 1.113 400 H CA -2.215 53.748 56.048 -0.141 0.000 1.195 400 H CB 2.311 31.696 29.762 -0.628 0.000 1.521 400 H HN 0.215 nan 8.280 nan 0.000 0.509 401 P HA 0.184 nan 4.420 nan 0.000 0.274 401 P C -2.772 174.578 177.300 0.083 0.000 1.256 401 P CA -1.293 61.833 63.100 0.042 0.000 0.795 401 P CB 1.123 32.789 31.700 -0.056 0.000 1.038 402 P HA 0.121 nan 4.420 nan 0.000 0.302 402 P C -0.267 177.026 177.300 -0.011 0.000 1.307 402 P CA -0.120 62.938 63.100 -0.069 0.000 0.754 402 P CB 0.021 31.651 31.700 -0.117 0.000 1.298 403 T N 0.128 114.664 114.554 -0.029 0.000 2.901 403 T HA 0.320 4.670 4.350 0.001 0.000 0.301 403 T C 0.208 174.918 174.700 0.017 0.000 1.012 403 T CA -0.092 62.026 62.100 0.030 0.000 1.135 403 T CB -0.150 68.751 68.868 0.056 0.000 0.936 403 T HN 0.299 nan 8.240 nan 0.000 0.539 404 V N 1.677 121.620 119.914 0.048 0.000 2.769 404 V HA 0.542 4.662 4.120 0.001 0.000 0.312 404 V C -0.563 175.572 176.094 0.070 0.000 1.061 404 V CA -1.181 61.086 62.300 -0.056 0.000 0.931 404 V CB 0.807 32.585 31.823 -0.076 0.000 1.010 404 V HN 0.893 nan 8.190 nan 0.000 0.433 405 Y N 1.157 121.522 120.300 0.108 0.000 4.032 405 Y HA -0.166 4.385 4.550 0.001 0.000 0.230 405 Y C -0.403 175.611 175.900 0.189 0.000 1.202 405 Y CA 1.502 59.672 58.100 0.115 0.000 1.878 405 Y CB -2.032 36.486 38.460 0.097 0.000 1.586 405 Y HN 0.887 nan 8.280 nan 0.000 0.673 406 F N 1.138 121.134 119.950 0.077 0.000 2.635 406 F HA 0.662 5.189 4.527 0.001 0.000 0.314 406 F C -2.688 173.132 175.800 0.034 0.000 1.119 406 F CA -2.410 55.632 58.000 0.069 0.000 1.000 406 F CB 1.853 40.898 39.000 0.076 0.000 1.278 406 F HN -0.263 nan 8.300 nan 0.000 0.446 407 P HA 0.124 nan 4.420 nan 0.000 0.271 407 P C 0.637 177.625 177.300 -0.521 0.000 1.233 407 P CA -0.101 62.140 63.100 -1.432 0.000 0.789 407 P CB 1.174 32.337 31.700 -0.896 0.000 0.951 408 L N 0.860 121.866 121.223 -0.361 0.000 2.551 408 L HA -0.029 4.311 4.340 0.001 0.000 0.228 408 L C 2.063 178.914 176.870 -0.032 0.000 1.153 408 L CA 0.808 55.607 54.840 -0.068 0.000 0.851 408 L CB -0.752 41.315 42.059 0.013 0.000 0.959 408 L HN 0.398 nan 8.230 nan 0.000 0.451 409 I N -3.559 116.971 120.570 -0.067 0.000 3.684 409 I HA 0.106 4.276 4.170 0.001 0.000 0.304 409 I C 0.201 176.367 176.117 0.081 0.000 1.278 409 I CA 0.107 61.415 61.300 0.013 0.000 1.272 409 I CB 0.118 38.119 38.000 0.002 0.000 1.029 409 I HN -0.175 nan 8.210 nan 0.000 0.458 410 V N 2.103 122.051 119.914 0.056 0.000 2.483 410 V HA 0.303 4.423 4.120 0.001 0.000 0.297 410 V C -0.030 176.104 176.094 0.066 0.000 1.027 410 V CA -0.836 61.514 62.300 0.082 0.000 0.855 410 V CB 1.626 33.505 31.823 0.093 0.000 0.995 410 V HN 0.195 nan 8.190 nan 0.000 0.424 411 K N 3.655 124.099 120.400 0.072 0.000 2.401 411 K HA 0.229 4.550 4.320 0.001 0.000 0.278 411 K C 0.360 177.007 176.600 0.077 0.000 1.018 411 K CA 0.025 56.371 56.287 0.098 0.000 0.981 411 K CB 0.223 32.774 32.500 0.084 0.000 0.933 411 K HN 0.633 nan 8.250 nan 0.000 0.477 412 E N -0.666 119.601 120.200 0.112 0.000 2.476 412 E HA -0.230 4.121 4.350 0.001 0.000 0.251 412 E C -0.608 175.878 176.600 -0.190 0.000 1.130 412 E CA 0.907 57.272 56.400 -0.059 0.000 0.736 412 E CB -1.889 27.842 29.700 0.052 0.000 1.298 412 E HN 0.748 nan 8.360 nan 0.000 0.400 413 A N 0.512 123.222 122.820 -0.184 0.000 2.540 413 A HA 0.307 4.627 4.320 0.001 0.000 0.239 413 A C 0.624 178.101 177.584 -0.179 0.000 1.061 413 A CA 0.365 52.327 52.037 -0.125 0.000 0.758 413 A CB 0.276 19.238 19.000 -0.064 0.000 0.991 413 A HN 0.277 nan 8.150 nan 0.000 0.502 414 L N 3.649 124.816 121.223 -0.092 0.000 2.384 414 L HA 0.310 4.650 4.340 0.001 0.000 0.261 414 L C 0.092 176.883 176.870 -0.132 0.000 1.024 414 L CA 0.039 54.819 54.840 -0.100 0.000 0.899 414 L CB 1.001 43.026 42.059 -0.057 0.000 1.243 414 L HN 0.842 nan 8.230 nan 0.000 0.449 415 M N 4.204 123.730 119.600 -0.124 0.000 2.201 415 M HA 0.318 4.799 4.480 0.001 0.000 0.345 415 M C -1.134 174.998 176.300 -0.279 0.000 1.352 415 M CA -0.374 54.828 55.300 -0.163 0.000 1.218 415 M CB 0.537 33.129 32.600 -0.014 0.000 1.512 415 M HN 0.206 nan 8.290 nan 0.000 0.447 416 V N 5.168 124.751 119.914 -0.552 0.000 2.370 416 V HA 0.356 4.476 4.120 0.001 0.000 0.279 416 V C -0.219 175.552 176.094 -0.538 0.000 1.029 416 V CA -0.485 61.441 62.300 -0.623 0.000 0.870 416 V CB 1.415 32.687 31.823 -0.919 0.000 0.984 416 V HN 0.782 nan 8.190 nan 0.000 0.451 417 E N 7.892 127.891 120.200 -0.335 0.000 2.402 417 E HA 0.362 4.713 4.350 0.001 0.000 0.244 417 E C -2.135 174.395 176.600 -0.118 0.000 0.945 417 E CA -1.654 54.613 56.400 -0.222 0.000 0.774 417 E CB 2.529 32.107 29.700 -0.202 0.000 1.296 417 E HN 0.422 nan 8.360 nan 0.000 0.414 418 P HA -0.089 nan 4.420 nan 0.000 0.224 418 P C 0.105 177.517 177.300 0.186 0.000 1.157 418 P CA 1.203 64.415 63.100 0.187 0.000 0.799 418 P CB -0.101 31.775 31.700 0.293 0.000 0.809 419 T N -1.293 113.332 114.554 0.119 0.000 0.541 419 T HA -0.132 4.218 4.350 0.001 0.000 0.774 419 T C 0.951 175.717 174.700 0.110 0.000 0.992 419 T CA 0.499 62.666 62.100 0.112 0.000 4.077 419 T CB -1.353 67.575 68.868 0.101 0.000 2.303 419 T HN 0.374 nan 8.240 nan 0.000 0.398 420 E N 0.700 120.958 120.200 0.096 0.000 2.347 420 E HA -0.079 4.272 4.350 0.001 0.000 0.196 420 E C 1.721 178.364 176.600 0.072 0.000 1.008 420 E CA 1.764 58.212 56.400 0.080 0.000 0.852 420 E CB -0.855 28.894 29.700 0.082 0.000 0.783 420 E HN 1.113 nan 8.360 nan 0.000 0.505 421 T N -1.167 113.442 114.554 0.092 0.000 3.148 421 T HA 0.075 4.425 4.350 0.001 0.000 0.253 421 T C 0.515 175.239 174.700 0.041 0.000 1.134 421 T CA -0.164 61.986 62.100 0.083 0.000 1.051 421 T CB 0.111 69.064 68.868 0.143 0.000 0.959 421 T HN -0.067 nan 8.240 nan 0.000 0.525 422 E N 1.492 121.711 120.200 0.031 0.000 2.266 422 E HA 0.647 4.998 4.350 0.001 0.000 0.277 422 E C -0.190 176.353 176.600 -0.094 0.000 1.018 422 E CA -0.451 55.914 56.400 -0.059 0.000 0.840 422 E CB 1.695 31.327 29.700 -0.113 0.000 1.082 422 E HN 0.440 nan 8.360 nan 0.000 0.395 423 A N 2.265 125.007 122.820 -0.130 0.000 2.304 423 A HA 0.138 4.459 4.320 0.001 0.000 0.271 423 A C 1.322 178.844 177.584 -0.104 0.000 1.091 423 A CA -0.230 51.746 52.037 -0.102 0.000 0.812 423 A CB 0.551 19.501 19.000 -0.084 0.000 1.056 423 A HN 0.706 nan 8.150 nan 0.000 0.489 424 K N 0.411 120.760 120.400 -0.086 0.000 2.044 424 K HA -0.217 4.104 4.320 0.001 0.000 0.210 424 K C 1.784 178.387 176.600 0.005 0.000 1.049 424 K CA 2.165 58.412 56.287 -0.067 0.000 0.927 424 K CB -0.095 32.325 32.500 -0.132 0.000 0.713 424 K HN 0.839 nan 8.250 nan 0.000 0.443 425 E N -0.244 119.949 120.200 -0.012 0.000 2.153 425 E HA -0.166 4.184 4.350 0.001 0.000 0.194 425 E C 1.625 178.234 176.600 0.015 0.000 0.988 425 E CA 1.659 58.069 56.400 0.016 0.000 0.811 425 E CB -0.563 29.140 29.700 0.006 0.000 0.746 425 E HN 0.272 nan 8.360 nan 0.000 0.466 426 T N 2.048 116.568 114.554 -0.058 0.000 2.812 426 T HA 0.036 4.386 4.350 0.001 0.000 0.264 426 T C 2.101 176.711 174.700 -0.150 0.000 1.042 426 T CA 0.964 62.989 62.100 -0.124 0.000 1.140 426 T CB -0.174 68.497 68.868 -0.328 0.000 0.870 426 T HN 0.101 nan 8.240 nan 0.000 0.445 427 L N 0.763 121.902 121.223 -0.140 0.000 2.046 427 L HA -0.120 4.220 4.340 0.001 0.000 0.208 427 L C 2.669 179.625 176.870 0.144 0.000 1.077 427 L CA 1.518 56.366 54.840 0.014 0.000 0.747 427 L CB -0.619 41.523 42.059 0.139 0.000 0.896 427 L HN 0.345 nan 8.230 nan 0.000 0.432 428 E N 0.298 120.574 120.200 0.127 0.000 2.072 428 E HA -0.185 4.166 4.350 0.001 0.000 0.191 428 E C 2.341 178.985 176.600 0.074 0.000 0.985 428 E CA 1.115 57.575 56.400 0.100 0.000 0.801 428 E CB -0.213 29.553 29.700 0.110 0.000 0.750 428 E HN 0.484 nan 8.360 nan 0.000 0.452 429 A N 1.036 123.923 122.820 0.112 0.000 1.933 429 A HA -0.194 4.126 4.320 0.001 0.000 0.218 429 A C 1.982 179.573 177.584 0.012 0.000 1.175 429 A CA 1.086 53.215 52.037 0.154 0.000 0.628 429 A CB -0.697 18.489 19.000 0.311 0.000 0.814 429 A HN 0.317 nan 8.150 nan 0.000 0.444 430 F N 1.016 120.862 119.950 -0.172 0.000 2.102 430 F HA -0.078 4.449 4.527 0.001 0.000 0.298 430 F C 2.535 178.137 175.800 -0.330 0.000 1.105 430 F CA 1.245 58.971 58.000 -0.456 0.000 1.239 430 F CB -0.561 38.422 39.000 -0.028 0.000 0.991 430 F HN 0.244 nan 8.300 nan 0.000 0.474 431 A N -0.274 122.461 122.820 -0.142 0.000 1.902 431 A HA -0.216 4.104 4.320 0.001 0.000 0.217 431 A C 2.053 179.492 177.584 -0.241 0.000 1.181 431 A CA 1.837 53.744 52.037 -0.218 0.000 0.623 431 A CB -0.934 18.021 19.000 -0.075 0.000 0.818 431 A HN 0.430 nan 8.150 nan 0.000 0.443 432 E N 0.016 120.119 120.200 -0.163 0.000 2.118 432 E HA -0.100 4.251 4.350 0.001 0.000 0.195 432 E C 2.132 178.633 176.600 -0.166 0.000 0.992 432 E CA 1.443 57.773 56.400 -0.116 0.000 0.804 432 E CB -0.446 29.229 29.700 -0.042 0.000 0.741 432 E HN 0.536 nan 8.360 nan 0.000 0.458 433 A N 0.138 122.780 122.820 -0.297 0.000 1.873 433 A HA -0.161 4.160 4.320 0.001 0.000 0.215 433 A C 2.186 179.579 177.584 -0.318 0.000 1.186 433 A CA 1.655 53.506 52.037 -0.309 0.000 0.616 433 A CB -0.420 18.224 19.000 -0.593 0.000 0.823 433 A HN 0.214 nan 8.150 nan 0.000 0.442 434 M N -0.475 118.825 119.600 -0.500 0.000 2.149 434 M HA -0.140 4.341 4.480 0.001 0.000 0.261 434 M C 2.274 178.538 176.300 -0.059 0.000 1.064 434 M CA 1.570 56.653 55.300 -0.361 0.000 1.102 434 M CB -1.235 30.975 32.600 -0.650 0.000 1.369 434 M HN 0.536 nan 8.290 nan 0.000 0.408 435 G N -0.061 108.691 108.800 -0.080 0.000 2.404 435 G HA2 -0.062 3.899 3.960 0.001 0.000 0.215 435 G HA3 -0.062 3.899 3.960 0.001 0.000 0.215 435 G C 1.631 176.482 174.900 -0.081 0.000 1.174 435 G CA 0.968 46.048 45.100 -0.033 0.000 0.780 435 G HN 0.538 nan 8.290 nan 0.000 0.537 436 A N 0.495 123.260 122.820 -0.091 0.000 2.019 436 A HA 0.120 4.441 4.320 0.001 0.000 0.219 436 A C 2.368 179.892 177.584 -0.100 0.000 1.164 436 A CA 1.060 53.041 52.037 -0.094 0.000 0.644 436 A CB -0.331 18.618 19.000 -0.085 0.000 0.805 436 A HN 0.366 nan 8.150 nan 0.000 0.449 437 L N -0.708 120.471 121.223 -0.073 0.000 2.275 437 L HA -0.106 4.235 4.340 0.001 0.000 0.215 437 L C 2.166 179.010 176.870 -0.043 0.000 1.119 437 L CA 0.585 55.415 54.840 -0.017 0.000 0.790 437 L CB -0.408 41.680 42.059 0.049 0.000 0.919 437 L HN 0.378 nan 8.230 nan 0.000 0.443 438 L N -0.551 120.562 121.223 -0.183 0.000 2.291 438 L HA -0.131 4.209 4.340 0.001 0.000 0.214 438 L C 2.128 178.945 176.870 -0.089 0.000 1.120 438 L CA 0.997 55.600 54.840 -0.395 0.000 0.799 438 L CB -0.295 41.429 42.059 -0.559 0.000 0.925 438 L HN 0.214 nan 8.230 nan 0.000 0.446 439 K N -0.368 119.994 120.400 -0.063 0.000 2.379 439 K HA 0.033 4.354 4.320 0.001 0.000 0.194 439 K C 0.385 176.971 176.600 -0.024 0.000 1.031 439 K CA 0.014 56.283 56.287 -0.030 0.000 1.037 439 K CB 0.301 32.761 32.500 -0.068 0.000 0.824 439 K HN -0.048 nan 8.250 nan 0.000 0.516 440 K N 2.194 122.576 120.400 -0.030 0.000 2.270 440 K HA 0.110 4.430 4.320 0.001 0.000 0.276 440 K C -2.446 174.208 176.600 0.090 0.000 1.023 440 K CA -2.144 54.091 56.287 -0.087 0.000 0.955 440 K CB 0.368 32.735 32.500 -0.222 0.000 0.975 440 K HN -0.095 nan 8.250 nan 0.000 0.471 441 P HA -0.022 nan 4.420 nan 0.000 0.266 441 P C -0.499 176.921 177.300 0.201 0.000 1.195 441 P CA -0.150 63.025 63.100 0.125 0.000 0.768 441 P CB 0.755 32.516 31.700 0.102 0.000 0.838 442 K N 2.022 122.489 120.400 0.111 0.000 2.089 442 K HA -0.221 4.100 4.320 0.001 0.000 0.210 442 K C 1.903 178.579 176.600 0.128 0.000 1.048 442 K CA 1.854 58.186 56.287 0.074 0.000 0.926 442 K CB -0.847 31.630 32.500 -0.039 0.000 0.714 442 K HN 0.536 nan 8.250 nan 0.000 0.448 443 E N -0.576 119.704 120.200 0.134 0.000 2.204 443 E HA -0.179 4.172 4.350 0.001 0.000 0.194 443 E C 1.626 178.355 176.600 0.214 0.000 0.989 443 E CA 0.646 57.127 56.400 0.135 0.000 0.824 443 E CB -0.130 29.636 29.700 0.110 0.000 0.756 443 E HN 0.524 nan 8.360 nan 0.000 0.477 444 W N 0.312 121.677 121.300 0.109 0.000 2.407 444 W HA -0.139 4.521 4.660 0.001 0.000 0.305 444 W C 1.675 178.327 176.519 0.221 0.000 1.196 444 W CA 0.760 58.215 57.345 0.184 0.000 1.311 444 W CB -0.163 29.375 29.460 0.129 0.000 1.135 444 W HN 0.093 nan 8.180 nan 0.000 0.514 445 L N 0.849 122.350 121.223 0.463 0.000 2.056 445 L HA -0.166 4.175 4.340 0.001 0.000 0.207 445 L C 2.202 179.101 176.870 0.048 0.000 1.078 445 L CA 1.929 56.940 54.840 0.284 0.000 0.749 445 L CB -1.298 40.975 42.059 0.357 0.000 0.901 445 L HN 0.059 nan 8.230 nan 0.000 0.433 446 E N -0.606 119.628 120.200 0.057 0.000 2.268 446 E HA -0.129 4.221 4.350 0.001 0.000 0.195 446 E C 0.894 177.446 176.600 -0.080 0.000 0.995 446 E CA 0.770 57.169 56.400 -0.001 0.000 0.836 446 E CB -0.106 29.605 29.700 0.018 0.000 0.763 446 E HN 0.528 nan 8.360 nan 0.000 0.491 447 N N 0.200 118.820 118.700 -0.133 0.000 2.214 447 N HA 0.143 4.883 4.740 0.001 0.000 0.214 447 N C -0.304 174.779 175.510 -0.712 0.000 1.132 447 N CA -0.000 52.901 53.050 -0.247 0.000 0.856 447 N CB 0.979 39.436 38.487 -0.051 0.000 1.020 447 N HN -0.019 nan 8.380 nan 0.000 0.509 448 A N 2.415 124.804 122.820 -0.719 0.000 2.322 448 A HA 0.460 4.781 4.320 0.001 0.000 0.269 448 A C -2.074 175.164 177.584 -0.576 0.000 1.094 448 A CA -0.981 50.472 52.037 -0.972 0.000 0.807 448 A CB 0.396 19.008 19.000 -0.648 0.000 1.047 448 A HN -0.022 nan 8.150 nan 0.000 0.487 449 P HA 0.370 nan 4.420 nan 0.000 0.284 449 P C -0.744 176.101 177.300 -0.760 0.000 1.292 449 P CA 0.116 62.888 63.100 -0.546 0.000 0.800 449 P CB 0.672 32.231 31.700 -0.234 0.000 1.188 450 Y N -1.971 118.240 120.300 -0.148 0.000 2.652 450 Y HA 0.129 4.679 4.550 0.001 0.000 0.274 450 Y C 2.453 178.326 175.900 -0.045 0.000 1.148 450 Y CA 0.634 58.672 58.100 -0.105 0.000 1.219 450 Y CB -0.343 38.051 38.460 -0.110 0.000 1.337 450 Y HN 0.148 nan 8.280 nan 0.000 0.490 451 S N -0.241 115.536 115.700 0.129 0.000 2.524 451 S HA 0.006 4.476 4.470 0.001 0.000 0.216 451 S C 0.918 175.539 174.600 0.035 0.000 0.987 451 S CA 0.416 58.666 58.200 0.084 0.000 0.909 451 S CB -0.537 62.719 63.200 0.094 0.000 0.781 451 S HN 0.479 nan 8.310 nan 0.000 0.521 452 T N 1.517 116.074 114.554 0.006 0.000 2.855 452 T HA 0.121 4.472 4.350 0.001 0.000 0.314 452 T C -1.488 173.205 174.700 -0.012 0.000 1.077 452 T CA -1.133 60.960 62.100 -0.013 0.000 1.095 452 T CB -0.061 68.784 68.868 -0.038 0.000 0.987 452 T HN -0.043 nan 8.240 nan 0.000 0.546 453 P HA -0.002 nan 4.420 nan 0.000 0.218 453 P C 0.411 177.705 177.300 -0.009 0.000 1.146 453 P CA 0.686 63.777 63.100 -0.015 0.000 0.820 453 P CB 0.078 31.755 31.700 -0.038 0.000 0.778 454 V N -1.489 118.413 119.914 -0.020 0.000 3.012 454 V HA 0.326 4.446 4.120 0.001 0.000 0.307 454 V C -0.058 176.008 176.094 -0.046 0.000 1.166 454 V CA -1.036 61.251 62.300 -0.021 0.000 0.974 454 V CB 2.914 34.730 31.823 -0.013 0.000 1.040 454 V HN -0.157 nan 8.190 nan 0.000 0.428 455 R N 2.582 123.048 120.500 -0.057 0.000 2.523 455 R HA 0.575 4.915 4.340 0.001 0.000 0.229 455 R C -0.096 176.147 176.300 -0.096 0.000 1.265 455 R CA -0.940 55.096 56.100 -0.105 0.000 1.081 455 R CB 0.425 30.652 30.300 -0.122 0.000 1.540 455 R HN 0.601 nan 8.270 nan 0.000 0.560 456 R N 1.151 121.575 120.500 -0.125 0.000 2.523 456 R HA -0.043 4.298 4.340 0.001 0.000 0.281 456 R C -0.123 176.143 176.300 -0.057 0.000 0.969 456 R CA 0.422 56.467 56.100 -0.093 0.000 1.093 456 R CB -0.099 30.140 30.300 -0.103 0.000 0.917 456 R HN 0.301 nan 8.270 nan 0.000 0.408 457 L N 1.580 122.779 121.223 -0.040 0.000 2.421 457 L HA 0.136 4.476 4.340 0.001 0.000 0.263 457 L C 0.664 177.523 176.870 -0.019 0.000 1.122 457 L CA -0.542 54.285 54.840 -0.022 0.000 0.804 457 L CB 0.729 42.782 42.059 -0.011 0.000 1.150 457 L HN 0.484 nan 8.230 nan 0.000 0.457 458 D N 1.204 121.598 120.400 -0.009 0.000 2.453 458 D HA 0.041 4.682 4.640 0.001 0.000 0.223 458 D C 0.853 177.150 176.300 -0.004 0.000 1.183 458 D CA 0.113 54.110 54.000 -0.006 0.000 0.933 458 D CB 0.722 41.523 40.800 0.003 0.000 1.038 458 D HN 0.466 nan 8.370 nan 0.000 0.513 459 E N 1.975 122.168 120.200 -0.011 0.000 2.072 459 E HA -0.164 4.186 4.350 0.001 0.000 0.191 459 E C 1.683 178.273 176.600 -0.017 0.000 0.985 459 E CA 0.600 56.992 56.400 -0.012 0.000 0.801 459 E CB 0.291 29.980 29.700 -0.018 0.000 0.750 459 E HN 0.386 nan 8.360 nan 0.000 0.452 460 L N 1.045 122.255 121.223 -0.021 0.000 2.013 460 L HA -0.222 4.119 4.340 0.001 0.000 0.212 460 L C 2.506 179.356 176.870 -0.033 0.000 1.073 460 L CA 1.697 56.519 54.840 -0.031 0.000 0.753 460 L CB -0.691 41.351 42.059 -0.028 0.000 0.890 460 L HN 0.051 nan 8.230 nan 0.000 0.432 461 R N -0.482 120.014 120.500 -0.006 0.000 2.073 461 R HA -0.161 4.179 4.340 0.001 0.000 0.234 461 R C 2.168 178.480 176.300 0.021 0.000 1.134 461 R CA 1.472 57.587 56.100 0.025 0.000 0.952 461 R CB -0.317 30.014 30.300 0.052 0.000 0.850 461 R HN 0.325 nan 8.270 nan 0.000 0.433 462 A N 0.774 123.602 122.820 0.013 0.000 2.019 462 A HA -0.131 4.190 4.320 0.001 0.000 0.219 462 A C 1.682 179.264 177.584 -0.002 0.000 1.164 462 A CA 1.489 53.535 52.037 0.015 0.000 0.644 462 A CB -0.427 18.581 19.000 0.013 0.000 0.805 462 A HN 0.478 nan 8.150 nan 0.000 0.449 463 N N -0.887 117.797 118.700 -0.027 0.000 2.387 463 N HA -0.028 4.713 4.740 0.001 0.000 0.176 463 N C 1.347 176.805 175.510 -0.085 0.000 1.022 463 N CA 0.628 53.652 53.050 -0.043 0.000 0.883 463 N CB -0.006 38.456 38.487 -0.042 0.000 1.019 463 N HN 0.293 nan 8.380 nan 0.000 0.435 464 K N 0.453 120.762 120.400 -0.151 0.000 2.098 464 K HA 0.037 4.358 4.320 0.001 0.000 0.203 464 K C 0.191 176.521 176.600 -0.449 0.000 1.051 464 K CA 0.959 57.050 56.287 -0.327 0.000 0.957 464 K CB -0.053 32.177 32.500 -0.450 0.000 0.738 464 K HN 0.259 nan 8.250 nan 0.000 0.447 465 H N 1.049 120.115 119.070 -0.006 0.000 2.336 465 H HA 0.246 4.803 4.556 0.001 0.000 0.230 465 H C -2.328 172.997 175.328 -0.006 0.000 1.426 465 H CA -2.314 53.730 56.048 -0.007 0.000 1.359 465 H CB 0.403 30.160 29.762 -0.009 0.000 1.555 465 H HN 0.077 nan 8.280 nan 0.000 0.512 466 P HA 0.123 nan 4.420 nan 0.000 0.276 466 P C -0.036 177.291 177.300 0.044 0.000 1.235 466 P CA -0.312 62.816 63.100 0.046 0.000 0.772 466 P CB 1.670 33.385 31.700 0.024 0.000 0.871 467 K N 3.556 123.977 120.400 0.034 0.000 2.404 467 K HA 0.209 4.529 4.320 0.001 0.000 0.257 467 K C 0.393 177.006 176.600 0.022 0.000 1.026 467 K CA -0.657 55.640 56.287 0.017 0.000 0.951 467 K CB 0.502 33.003 32.500 0.001 0.000 1.203 467 K HN 0.158 nan 8.250 nan 0.000 0.446 468 L N 2.322 123.560 121.223 0.024 0.000 2.341 468 L HA 0.054 4.394 4.340 0.001 0.000 0.214 468 L C 1.087 177.983 176.870 0.044 0.000 1.115 468 L CA 0.864 55.725 54.840 0.036 0.000 0.820 468 L CB -0.206 41.874 42.059 0.035 0.000 0.944 468 L HN 0.767 nan 8.230 nan 0.000 0.452 469 T N -6.889 107.681 114.554 0.027 0.000 2.841 469 T HA 0.224 4.575 4.350 0.001 0.000 0.296 469 T C 0.603 175.267 174.700 -0.060 0.000 1.166 469 T CA -0.542 61.571 62.100 0.022 0.000 1.007 469 T CB 0.766 69.669 68.868 0.058 0.000 1.253 469 T HN -0.031 nan 8.240 nan 0.000 0.511 470 Y N 0.709 120.807 120.300 -0.337 0.000 2.224 470 Y HA 0.053 4.603 4.550 0.001 0.000 0.289 470 Y C 1.454 176.994 175.900 -0.601 0.000 1.146 470 Y CA 1.262 59.025 58.100 -0.561 0.000 1.182 470 Y CB -0.426 37.370 38.460 -1.106 0.000 0.983 470 Y HN 0.645 nan 8.280 nan 0.000 0.524 471 F N 0.261 120.094 119.950 -0.195 0.000 2.615 471 F HA 0.070 4.597 4.527 0.001 0.000 0.297 471 F C 1.001 176.708 175.800 -0.156 0.000 1.124 471 F CA 0.979 58.858 58.000 -0.200 0.000 1.451 471 F CB -0.752 38.179 39.000 -0.115 0.000 1.103 471 F HN -0.053 nan 8.300 nan 0.000 0.569 472 D N 1.544 121.943 120.400 -0.001 0.000 2.692 472 D HA -0.212 4.429 4.640 0.001 0.000 0.233 472 D C -0.076 176.236 176.300 0.021 0.000 1.172 472 D CA 0.333 54.328 54.000 -0.008 0.000 0.636 472 D CB -0.649 40.115 40.800 -0.061 0.000 1.028 472 D HN 0.265 nan 8.370 nan 0.000 0.419 473 E N -0.002 120.230 120.200 0.052 0.000 2.374 473 E HA 0.527 4.877 4.350 0.001 0.000 0.260 473 E C 1.396 178.007 176.600 0.019 0.000 1.101 473 E CA 0.352 56.771 56.400 0.033 0.000 0.907 473 E CB 0.773 30.491 29.700 0.030 0.000 1.014 473 E HN 0.577 nan 8.360 nan 0.000 0.427 474 G N 0.000 108.805 108.800 0.009 0.000 5.446 474 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 474 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 474 G CA 0.000 45.105 45.100 0.007 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925