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 2gvc_1_E DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 4 P HA -0.002 nan 4.420 nan 0.000 0.214 4 P C 0.074 177.394 177.300 0.033 0.000 1.162 4 P CA 0.936 64.053 63.100 0.028 0.000 0.874 4 P CB 0.177 31.891 31.700 0.023 0.000 0.784 5 T N 2.052 116.622 114.554 0.026 0.000 2.840 5 T HA 0.178 4.527 4.350 -0.002 0.000 0.276 5 T C 0.504 175.234 174.700 0.049 0.000 0.912 5 T CA 0.220 62.344 62.100 0.039 0.000 1.116 5 T CB -0.843 68.039 68.868 0.024 0.000 0.895 5 T HN -0.033 nan 8.240 nan 0.000 0.570 6 I N 4.040 124.665 120.570 0.091 0.000 2.342 6 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 6 I C 1.219 177.487 176.117 0.251 0.000 1.010 6 I CA -0.616 60.737 61.300 0.089 0.000 1.308 6 I CB 1.161 39.139 38.000 -0.037 0.000 1.400 6 I HN 0.428 nan 8.210 nan 0.000 0.488 7 R N 3.976 124.577 120.500 0.167 0.000 2.383 7 R HA 0.271 4.609 4.340 -0.002 0.000 0.205 7 R C -0.152 176.257 176.300 0.183 0.000 0.875 7 R CA 0.284 56.512 56.100 0.213 0.000 1.039 7 R CB 0.329 30.692 30.300 0.105 0.000 1.267 7 R HN 0.485 nan 8.270 nan 0.000 0.635 8 K N 1.261 121.721 120.400 0.099 0.000 2.450 8 K HA 0.529 4.848 4.320 -0.002 0.000 0.257 8 K C -0.614 176.096 176.600 0.184 0.000 0.953 8 K CA -0.264 56.106 56.287 0.138 0.000 0.844 8 K CB 2.388 34.915 32.500 0.046 0.000 1.103 8 K HN -0.124 nan 8.250 nan 0.000 0.429 9 I N 1.917 122.572 120.570 0.141 0.000 2.474 9 I HA 0.472 4.641 4.170 -0.002 0.000 0.294 9 I C -0.448 175.558 176.117 -0.185 0.000 1.005 9 I CA -0.983 60.265 61.300 -0.088 0.000 1.113 9 I CB 2.066 39.879 38.000 -0.311 0.000 1.289 9 I HN 0.594 nan 8.210 nan 0.000 0.436 10 A N 7.284 129.758 122.820 -0.576 0.000 2.318 10 A HA 0.824 5.142 4.320 -0.002 0.000 0.324 10 A C -0.738 176.596 177.584 -0.417 0.000 1.170 10 A CA -0.447 51.086 52.037 -0.841 0.000 0.810 10 A CB 0.688 18.738 19.000 -1.583 0.000 1.198 10 A HN 0.663 nan 8.150 nan 0.000 0.484 11 I N 3.827 124.266 120.570 -0.219 0.000 2.382 11 I HA 0.255 4.424 4.170 -0.002 0.000 0.286 11 I C -0.644 175.413 176.117 -0.099 0.000 1.002 11 I CA -0.589 60.616 61.300 -0.159 0.000 1.135 11 I CB 1.599 39.534 38.000 -0.109 0.000 1.288 11 I HN 0.432 nan 8.210 nan 0.000 0.448 12 I N 5.932 126.394 120.570 -0.181 0.000 2.269 12 I HA 0.491 4.659 4.170 -0.002 0.000 0.293 12 I C 0.739 176.825 176.117 -0.051 0.000 1.106 12 I CA -0.080 61.138 61.300 -0.138 0.000 1.248 12 I CB -0.584 37.264 38.000 -0.253 0.000 1.444 12 I HN 0.824 nan 8.210 nan 0.000 0.497 13 G N 4.507 113.305 108.800 -0.005 0.000 2.841 13 G HA2 0.224 4.182 3.960 -0.002 0.000 0.684 13 G HA3 0.224 4.182 3.960 -0.002 0.000 0.684 13 G C -0.517 174.384 174.900 0.001 0.000 1.273 13 G CA -0.398 44.701 45.100 -0.002 0.000 0.811 13 G HN 0.829 nan 8.290 nan 0.000 0.631 14 A N 1.102 123.930 122.820 0.012 0.000 2.855 14 A HA 0.807 5.125 4.320 -0.002 0.000 0.301 14 A C 1.161 178.779 177.584 0.057 0.000 1.076 14 A CA 1.048 53.099 52.037 0.023 0.000 1.004 14 A CB -0.128 18.881 19.000 0.015 0.000 1.152 14 A HN 2.090 nan 8.150 nan 0.000 0.531 15 G N -0.251 108.588 108.800 0.064 0.000 2.532 15 G HA2 0.472 4.431 3.960 -0.002 0.000 0.291 15 G HA3 0.472 4.431 3.960 -0.002 0.000 0.291 15 G C -1.480 173.486 174.900 0.110 0.000 1.349 15 G CA -1.326 43.838 45.100 0.107 0.000 1.038 15 G HN 0.061 nan 8.290 nan 0.000 0.518 16 P HA -0.100 nan 4.420 nan 0.000 0.216 16 P C 2.078 179.434 177.300 0.094 0.000 1.150 16 P CA 1.747 64.848 63.100 0.003 0.000 0.843 16 P CB 0.222 31.811 31.700 -0.185 0.000 0.787 17 S N -1.084 114.679 115.700 0.106 0.000 2.377 17 S HA -0.014 4.455 4.470 -0.002 0.000 0.223 17 S C 2.188 176.819 174.600 0.052 0.000 1.030 17 S CA 1.311 59.571 58.200 0.100 0.000 0.970 17 S CB -1.301 61.953 63.200 0.091 0.000 0.830 17 S HN 0.246 nan 8.310 nan 0.000 0.473 18 G N 1.855 110.674 108.800 0.032 0.000 2.422 18 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.218 18 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.218 18 G C 1.333 176.227 174.900 -0.009 0.000 1.146 18 G CA 0.522 45.618 45.100 -0.007 0.000 0.769 18 G HN 0.403 nan 8.290 nan 0.000 0.547 19 L N -0.024 121.225 121.223 0.043 0.000 2.017 19 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 19 L C 2.835 179.734 176.870 0.048 0.000 1.073 19 L CA 0.691 55.564 54.840 0.054 0.000 0.745 19 L CB -0.646 41.527 42.059 0.190 0.000 0.894 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 V N -0.642 119.336 119.914 0.106 0.000 2.515 20 V HA -0.236 3.883 4.120 -0.002 0.000 0.250 20 V C 2.427 178.489 176.094 -0.054 0.000 1.058 20 V CA 2.310 64.642 62.300 0.053 0.000 1.064 20 V CB -0.111 31.730 31.823 0.029 0.000 0.675 20 V HN 0.496 nan 8.190 nan 0.000 0.461 21 T N 0.361 114.873 114.554 -0.069 0.000 2.821 21 T HA -0.067 4.281 4.350 -0.002 0.000 0.267 21 T C 1.961 176.536 174.700 -0.209 0.000 1.046 21 T CA 1.466 63.479 62.100 -0.145 0.000 1.139 21 T CB -0.362 68.430 68.868 -0.126 0.000 0.871 21 T HN 0.655 nan 8.240 nan 0.000 0.454 22 A N 1.967 124.673 122.820 -0.191 0.000 1.873 22 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 22 A C 2.263 179.652 177.584 -0.326 0.000 1.186 22 A CA 1.332 53.223 52.037 -0.243 0.000 0.616 22 A CB -0.359 18.500 19.000 -0.234 0.000 0.823 22 A HN 0.410 nan 8.150 nan 0.000 0.442 23 K N -0.211 119.988 120.400 -0.336 0.000 2.057 23 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 23 K C 2.333 178.566 176.600 -0.612 0.000 1.049 23 K CA 1.184 57.254 56.287 -0.362 0.000 0.931 23 K CB -0.371 32.013 32.500 -0.193 0.000 0.714 23 K HN 0.440 nan 8.250 nan 0.000 0.440 24 A N 1.741 123.952 122.820 -1.016 0.000 1.877 24 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 24 A C 2.211 179.493 177.584 -0.504 0.000 1.186 24 A CA 1.225 52.420 52.037 -1.404 0.000 0.620 24 A CB -0.689 17.636 19.000 -1.126 0.000 0.822 24 A HN 0.146 nan 8.150 nan 0.000 0.443 25 L N -0.651 120.409 121.223 -0.271 0.000 2.017 25 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 25 L C 2.574 179.525 176.870 0.136 0.000 1.073 25 L CA 1.191 56.052 54.840 0.035 0.000 0.745 25 L CB -0.520 41.493 42.059 -0.076 0.000 0.894 25 L HN 0.379 nan 8.230 nan 0.000 0.432 26 L N -0.513 120.662 121.223 -0.080 0.000 2.131 26 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 26 L C 2.667 179.500 176.870 -0.062 0.000 1.092 26 L CA 0.946 55.733 54.840 -0.087 0.000 0.759 26 L CB -0.625 41.267 42.059 -0.278 0.000 0.903 26 L HN 0.245 nan 8.230 nan 0.000 0.435 27 A N -0.875 121.889 122.820 -0.094 0.000 2.168 27 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 27 A C 2.039 179.614 177.584 -0.015 0.000 1.152 27 A CA 0.837 52.855 52.037 -0.031 0.000 0.716 27 A CB -0.210 18.809 19.000 0.032 0.000 0.794 27 A HN 0.290 nan 8.150 nan 0.000 0.465 28 E N 0.105 120.287 120.200 -0.030 0.000 2.358 28 E HA -0.076 4.273 4.350 -0.002 0.000 0.195 28 E C -0.001 176.512 176.600 -0.145 0.000 1.010 28 E CA 0.307 56.658 56.400 -0.081 0.000 0.856 28 E CB -0.045 29.576 29.700 -0.132 0.000 0.795 28 E HN 0.364 nan 8.360 nan 0.000 0.504 29 K N -1.164 119.168 120.400 -0.115 0.000 3.016 29 K HA -0.224 4.094 4.320 -0.002 0.000 0.262 29 K C 0.521 177.010 176.600 -0.185 0.000 1.043 29 K CA 0.875 57.100 56.287 -0.103 0.000 0.761 29 K CB -2.180 30.283 32.500 -0.062 0.000 1.230 29 K HN 0.260 nan 8.250 nan 0.000 0.485 30 A N -0.933 121.654 122.820 -0.390 0.000 2.508 30 A HA 0.405 4.724 4.320 -0.002 0.000 0.250 30 A C -0.085 177.143 177.584 -0.592 0.000 1.208 30 A CA -0.189 51.529 52.037 -0.532 0.000 0.960 30 A CB 0.476 19.063 19.000 -0.688 0.000 1.099 30 A HN 0.095 nan 8.150 nan 0.000 0.542 31 F N 0.313 120.276 119.950 0.021 0.000 2.480 31 F HA 0.437 4.963 4.527 -0.002 0.000 0.329 31 F C 0.501 176.321 175.800 0.034 0.000 1.091 31 F CA -1.358 56.659 58.000 0.028 0.000 0.972 31 F CB 1.297 40.318 39.000 0.035 0.000 1.150 31 F HN -0.009 nan 8.300 nan 0.000 0.467 32 D N 0.111 120.643 120.400 0.219 0.000 2.305 32 D HA -0.046 4.592 4.640 -0.002 0.000 0.206 32 D C 0.221 176.612 176.300 0.153 0.000 0.974 32 D CA 0.931 55.014 54.000 0.139 0.000 0.871 32 D CB 0.539 41.392 40.800 0.088 0.000 0.947 32 D HN 0.515 nan 8.370 nan 0.000 0.516 33 Q N 0.645 120.556 119.800 0.185 0.000 2.268 33 Q HA 0.404 4.742 4.340 -0.002 0.000 0.266 33 Q C -2.068 174.049 176.000 0.196 0.000 1.006 33 Q CA -0.389 55.524 55.803 0.184 0.000 0.824 33 Q CB 2.536 31.361 28.738 0.145 0.000 1.306 33 Q HN -0.222 nan 8.270 nan 0.000 0.424 34 V N 3.254 123.289 119.914 0.200 0.000 2.380 34 V HA 0.466 4.584 4.120 -0.002 0.000 0.286 34 V C -0.705 175.477 176.094 0.147 0.000 1.015 34 V CA -0.434 61.931 62.300 0.108 0.000 0.834 34 V CB 1.797 33.622 31.823 0.003 0.000 1.009 34 V HN 0.803 nan 8.190 nan 0.000 0.428 35 T N 6.326 120.929 114.554 0.082 0.000 2.792 35 T HA 0.715 5.063 4.350 -0.002 0.000 0.280 35 T C -0.537 174.090 174.700 -0.122 0.000 0.990 35 T CA -0.393 61.699 62.100 -0.015 0.000 0.960 35 T CB 1.429 70.317 68.868 0.034 0.000 0.939 35 T HN 0.239 nan 8.240 nan 0.000 0.439 36 L N 3.372 124.497 121.223 -0.164 0.000 2.295 36 L HA 0.596 4.934 4.340 -0.002 0.000 0.285 36 L C -0.651 176.065 176.870 -0.257 0.000 1.035 36 L CA -0.363 54.407 54.840 -0.117 0.000 0.806 36 L CB 0.648 42.666 42.059 -0.068 0.000 1.214 36 L HN 0.582 nan 8.230 nan 0.000 0.426 37 F N 1.581 121.425 119.950 -0.177 0.000 2.436 37 F HA 0.591 5.117 4.527 -0.003 0.000 0.340 37 F C 0.137 175.866 175.800 -0.119 0.000 1.113 37 F CA -0.559 57.336 58.000 -0.175 0.000 1.022 37 F CB 1.844 40.706 39.000 -0.230 0.000 1.128 37 F HN 0.383 nan 8.300 nan 0.000 0.466 38 E N 2.411 122.637 120.200 0.044 0.000 2.294 38 E HA 0.262 4.611 4.350 -0.002 0.000 0.272 38 E C 0.217 176.807 176.600 -0.016 0.000 0.896 38 E CA -0.732 55.669 56.400 0.002 0.000 0.802 38 E CB 0.925 30.620 29.700 -0.008 0.000 1.267 38 E HN 0.622 nan 8.360 nan 0.000 0.406 39 R N 3.196 123.638 120.500 -0.098 0.000 2.120 39 R HA 0.088 4.427 4.340 -0.002 0.000 0.234 39 R C 0.479 176.735 176.300 -0.073 0.000 1.123 39 R CA 0.442 56.441 56.100 -0.169 0.000 0.975 39 R CB -0.238 29.701 30.300 -0.602 0.000 0.866 39 R HN 0.250 nan 8.270 nan 0.000 0.446 40 R N 0.428 120.879 120.500 -0.081 0.000 2.774 40 R HA 0.093 4.432 4.340 -0.002 0.000 0.269 40 R C 1.369 177.723 176.300 0.091 0.000 1.068 40 R CA 0.276 56.428 56.100 0.086 0.000 1.180 40 R CB 0.345 30.686 30.300 0.067 0.000 1.077 40 R HN 0.327 nan 8.270 nan 0.000 0.513 41 G N -0.139 108.728 108.800 0.111 0.000 2.650 41 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.214 41 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.214 41 G C 0.005 174.944 174.900 0.064 0.000 1.136 41 G CA 0.409 45.557 45.100 0.082 0.000 0.789 41 G HN 0.570 nan 8.290 nan 0.000 0.536 42 S N -0.475 115.268 115.700 0.071 0.000 2.588 42 S HA 0.728 5.196 4.470 -0.002 0.000 0.275 42 S C -3.185 171.459 174.600 0.075 0.000 1.130 42 S CA -1.389 56.853 58.200 0.070 0.000 0.855 42 S CB 3.007 66.257 63.200 0.084 0.000 1.116 42 S HN -0.030 nan 8.310 nan 0.000 0.472 43 P HA 0.544 nan 4.420 nan 0.000 0.279 43 P C 0.848 178.226 177.300 0.131 0.000 1.282 43 P CA 0.570 63.721 63.100 0.085 0.000 0.788 43 P CB 0.243 31.985 31.700 0.070 0.000 1.139 44 G N -2.331 106.562 108.800 0.156 0.000 2.201 44 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.212 44 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.212 44 G C 0.688 175.763 174.900 0.292 0.000 0.994 44 G CA 0.245 45.489 45.100 0.240 0.000 0.644 44 G HN 0.920 nan 8.290 nan 0.000 0.508 45 G N -0.582 108.324 108.800 0.177 0.000 2.611 45 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.301 45 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.301 45 G C 1.816 176.760 174.900 0.073 0.000 1.233 45 G CA 2.800 47.972 45.100 0.120 0.000 0.993 45 G HN 1.931 nan 8.290 nan 0.000 0.553 46 V N -2.942 116.947 119.914 -0.042 0.000 3.026 46 V HA 0.049 4.168 4.120 -0.002 0.000 0.265 46 V C 2.067 177.968 176.094 -0.322 0.000 1.121 46 V CA 2.269 64.442 62.300 -0.211 0.000 1.142 46 V CB -0.891 30.721 31.823 -0.352 0.000 0.730 46 V HN 0.633 nan 8.190 nan 0.000 0.503 47 W N 1.180 122.556 121.300 0.127 0.000 3.310 47 W HA 0.280 4.938 4.660 -0.002 0.000 0.259 47 W C 0.632 177.249 176.519 0.164 0.000 1.324 47 W CA -0.347 57.089 57.345 0.151 0.000 1.636 47 W CB -0.965 28.604 29.460 0.183 0.000 1.104 47 W HN 0.269 nan 8.180 nan 0.000 0.722 48 N N 0.803 119.628 118.700 0.208 0.000 2.767 48 N HA 0.014 4.753 4.740 -0.002 0.000 0.238 48 N C -0.691 174.912 175.510 0.156 0.000 1.083 48 N CA -0.648 52.519 53.050 0.195 0.000 0.964 48 N CB -0.066 38.507 38.487 0.142 0.000 1.252 48 N HN -0.036 nan 8.380 nan 0.000 0.512 49 Y N 2.605 122.971 120.300 0.109 0.000 2.721 49 Y HA -0.025 4.523 4.550 -0.002 0.000 0.329 49 Y C 0.279 176.225 175.900 0.076 0.000 1.211 49 Y CA -0.183 57.962 58.100 0.075 0.000 1.512 49 Y CB 0.197 38.723 38.460 0.110 0.000 1.249 49 Y HN 0.335 nan 8.280 nan 0.000 0.549 50 T N 1.800 115.911 114.554 -0.737 0.000 2.847 50 T HA 0.289 4.637 4.350 -0.002 0.000 0.291 50 T C 0.712 175.023 174.700 -0.650 0.000 0.998 50 T CA -0.278 61.523 62.100 -0.500 0.000 0.967 50 T CB 1.053 69.795 68.868 -0.211 0.000 0.954 50 T HN 0.651 nan 8.240 nan 0.000 0.441 51 S N 2.101 117.545 115.700 -0.427 0.000 2.507 51 S HA -0.020 4.448 4.470 -0.002 0.000 0.235 51 S C 0.927 175.448 174.600 -0.132 0.000 0.988 51 S CA 0.084 58.155 58.200 -0.215 0.000 0.944 51 S CB -0.681 62.509 63.200 -0.017 0.000 0.762 51 S HN 0.773 nan 8.310 nan 0.000 0.526 52 T N 3.531 118.006 114.554 -0.131 0.000 2.851 52 T HA 0.433 4.781 4.350 -0.002 0.000 0.298 52 T C 0.033 174.694 174.700 -0.064 0.000 0.977 52 T CA -0.300 61.755 62.100 -0.076 0.000 1.126 52 T CB 0.578 69.407 68.868 -0.065 0.000 0.916 52 T HN 0.231 nan 8.240 nan 0.000 0.529 53 L N 1.975 123.180 121.223 -0.030 0.000 2.387 53 L HA 0.400 4.738 4.340 -0.002 0.000 0.266 53 L C 0.925 177.797 176.870 0.004 0.000 1.059 53 L CA -1.000 53.841 54.840 0.001 0.000 0.801 53 L CB 1.110 43.183 42.059 0.024 0.000 1.223 53 L HN 0.609 nan 8.230 nan 0.000 0.456 54 S N 0.744 116.461 115.700 0.028 0.000 2.568 54 S HA -0.058 4.411 4.470 -0.002 0.000 0.282 54 S C 0.879 175.484 174.600 0.008 0.000 1.338 54 S CA -0.334 57.878 58.200 0.021 0.000 1.045 54 S CB 0.671 63.899 63.200 0.045 0.000 0.873 54 S HN 0.670 nan 8.310 nan 0.000 0.516 55 N N 1.257 119.952 118.700 -0.008 0.000 2.106 55 N HA -0.077 4.662 4.740 -0.002 0.000 0.188 55 N C 0.025 175.532 175.510 -0.005 0.000 1.029 55 N CA 1.391 54.434 53.050 -0.012 0.000 0.848 55 N CB 0.089 38.562 38.487 -0.023 0.000 1.007 55 N HN 0.401 nan 8.380 nan 0.000 0.423 56 K N -0.132 120.265 120.400 -0.004 0.000 2.578 56 K HA 0.358 4.676 4.320 -0.002 0.000 0.250 56 K C -1.949 174.645 176.600 -0.010 0.000 0.955 56 K CA -0.635 55.647 56.287 -0.007 0.000 0.825 56 K CB 1.061 33.553 32.500 -0.013 0.000 1.151 56 K HN 0.102 nan 8.250 nan 0.000 0.432 57 L N 6.794 128.010 121.223 -0.011 0.000 2.283 57 L HA 0.513 4.851 4.340 -0.002 0.000 0.287 57 L C -2.146 174.690 176.870 -0.057 0.000 1.073 57 L CA -1.430 53.393 54.840 -0.028 0.000 0.822 57 L CB 0.465 42.520 42.059 -0.006 0.000 1.186 57 L HN 0.549 nan 8.230 nan 0.000 0.436 58 P HA 0.072 nan 4.420 nan 0.000 0.271 58 P C -1.189 176.032 177.300 -0.131 0.000 1.233 58 P CA -0.002 63.047 63.100 -0.086 0.000 0.764 58 P CB 0.967 32.621 31.700 -0.076 0.000 0.825 59 V N 6.497 126.336 119.914 -0.126 0.000 2.419 59 V HA 0.279 4.398 4.120 -0.002 0.000 0.287 59 V C -1.619 174.380 176.094 -0.159 0.000 1.017 59 V CA -1.570 60.624 62.300 -0.177 0.000 0.844 59 V CB 1.705 33.434 31.823 -0.157 0.000 1.011 59 V HN 0.574 nan 8.190 nan 0.000 0.429 60 P HA 0.334 nan 4.420 nan 0.000 0.279 60 P C -0.527 176.661 177.300 -0.187 0.000 1.282 60 P CA -0.417 62.541 63.100 -0.236 0.000 0.788 60 P CB 1.414 32.990 31.700 -0.207 0.000 1.139 61 S N -1.281 114.290 115.700 -0.216 0.000 2.789 61 S HA 0.423 4.892 4.470 -0.002 0.000 0.286 61 S C -0.025 174.550 174.600 -0.041 0.000 1.153 61 S CA -0.358 57.764 58.200 -0.130 0.000 1.084 61 S CB -0.097 63.002 63.200 -0.168 0.000 1.036 61 S HN 0.414 nan 8.310 nan 0.000 0.484 62 T N 2.418 116.991 114.554 0.031 0.000 3.087 62 T HA 0.255 4.604 4.350 -0.002 0.000 0.283 62 T C 0.124 174.888 174.700 0.107 0.000 0.956 62 T CA -0.323 61.860 62.100 0.138 0.000 0.894 62 T CB 0.045 68.977 68.868 0.107 0.000 1.160 62 T HN 0.499 nan 8.240 nan 0.000 0.532 63 N N 3.083 121.820 118.700 0.061 0.000 2.426 63 N HA 0.209 4.948 4.740 -0.002 0.000 0.257 63 N C -1.931 173.609 175.510 0.050 0.000 1.002 63 N CA -1.909 51.168 53.050 0.045 0.000 0.942 63 N CB 2.171 40.672 38.487 0.022 0.000 1.112 63 N HN 0.018 nan 8.380 nan 0.000 0.499 64 P HA -0.000 nan 4.420 nan 0.000 0.233 64 P C 1.226 178.541 177.300 0.024 0.000 1.167 64 P CA 0.520 63.652 63.100 0.053 0.000 0.770 64 P CB 0.656 32.390 31.700 0.056 0.000 0.837 65 I N -0.616 119.959 120.570 0.008 0.000 3.793 65 I HA 0.044 4.213 4.170 -0.002 0.000 0.315 65 I C 0.595 176.698 176.117 -0.023 0.000 1.275 65 I CA -0.548 60.740 61.300 -0.020 0.000 1.214 65 I CB 0.066 38.057 38.000 -0.015 0.000 1.018 65 I HN -0.176 nan 8.210 nan 0.000 0.439 66 L N 1.934 123.154 121.223 -0.004 0.000 2.678 66 L HA -0.063 4.276 4.340 -0.002 0.000 0.285 66 L C 0.218 177.084 176.870 -0.007 0.000 1.233 66 L CA 1.188 56.027 54.840 -0.002 0.000 0.920 66 L CB 0.136 42.199 42.059 0.006 0.000 1.176 66 L HN 0.046 nan 8.230 nan 0.000 0.495 67 T N 4.456 119.008 114.554 -0.004 0.000 2.851 67 T HA 0.160 4.508 4.350 -0.002 0.000 0.298 67 T C 0.253 174.972 174.700 0.032 0.000 0.977 67 T CA -0.232 61.871 62.100 0.005 0.000 1.126 67 T CB 0.132 69.007 68.868 0.011 0.000 0.916 67 T HN 0.744 nan 8.240 nan 0.000 0.529 68 T N 5.063 119.653 114.554 0.061 0.000 2.737 68 T HA 0.136 4.484 4.350 -0.002 0.000 0.296 68 T C 0.247 175.021 174.700 0.123 0.000 0.922 68 T CA -0.576 61.589 62.100 0.108 0.000 1.079 68 T CB 0.308 69.279 68.868 0.171 0.000 0.892 68 T HN 0.396 nan 8.240 nan 0.000 0.514 69 E N 5.414 125.646 120.200 0.053 0.000 2.115 69 E HA 0.261 4.610 4.350 -0.002 0.000 0.282 69 E C -1.992 174.546 176.600 -0.104 0.000 0.987 69 E CA -2.350 54.047 56.400 -0.005 0.000 0.797 69 E CB 0.929 30.621 29.700 -0.013 0.000 1.086 69 E HN 0.449 nan 8.360 nan 0.000 0.397 70 P HA 0.260 nan 4.420 nan 0.000 0.276 70 P C -0.157 176.974 177.300 -0.280 0.000 1.244 70 P CA -0.641 62.133 63.100 -0.543 0.000 0.801 70 P CB 0.962 31.991 31.700 -1.118 0.000 1.006 71 I N 1.936 122.365 120.570 -0.236 0.000 2.416 71 I HA 0.082 4.251 4.170 -0.002 0.000 0.288 71 I C 0.653 176.696 176.117 -0.123 0.000 1.051 71 I CA -0.039 61.182 61.300 -0.132 0.000 1.375 71 I CB 0.613 38.557 38.000 -0.093 0.000 1.407 71 I HN 0.153 nan 8.210 nan 0.000 0.516 72 V N 3.396 123.259 119.914 -0.084 0.000 2.960 72 V HA 1.104 5.223 4.120 -0.002 0.000 0.315 72 V C -0.020 176.053 176.094 -0.035 0.000 1.087 72 V CA -0.536 61.729 62.300 -0.060 0.000 0.982 72 V CB 1.485 33.278 31.823 -0.050 0.000 1.039 72 V HN 0.846 nan 8.190 nan 0.000 0.437 73 G N 1.069 109.855 108.800 -0.023 0.000 2.677 73 G HA2 0.666 4.624 3.960 -0.002 0.000 0.291 73 G HA3 0.666 4.624 3.960 -0.002 0.000 0.291 73 G C -2.202 172.695 174.900 -0.005 0.000 1.435 73 G CA -0.325 44.767 45.100 -0.013 0.000 0.826 73 G HN 0.625 nan 8.290 nan 0.000 0.491 74 P HA 0.118 nan 4.420 nan 0.000 0.229 74 P C 1.038 178.341 177.300 0.005 0.000 1.160 74 P CA 1.095 64.197 63.100 0.002 0.000 0.777 74 P CB 0.647 32.349 31.700 0.002 0.000 0.814 75 A N -0.980 121.842 122.820 0.004 0.000 2.503 75 A HA 0.660 4.979 4.320 -0.002 0.000 0.263 75 A C 0.827 178.416 177.584 0.009 0.000 1.258 75 A CA 0.174 52.216 52.037 0.007 0.000 0.936 75 A CB 0.091 19.095 19.000 0.006 0.000 1.070 75 A HN 0.316 nan 8.150 nan 0.000 0.522 76 A N -0.890 121.934 122.820 0.008 0.000 2.594 76 A HA 0.658 4.977 4.320 -0.002 0.000 0.291 76 A C -1.070 176.522 177.584 0.013 0.000 1.105 76 A CA -0.574 51.470 52.037 0.011 0.000 0.694 76 A CB 0.542 19.546 19.000 0.006 0.000 1.291 76 A HN 0.666 nan 8.150 nan 0.000 0.410 77 L N 1.230 122.467 121.223 0.023 0.000 2.417 77 L HA 0.514 4.853 4.340 -0.002 0.000 0.268 77 L C -2.198 174.684 176.870 0.020 0.000 1.158 77 L CA -1.247 53.613 54.840 0.034 0.000 0.819 77 L CB 0.177 42.267 42.059 0.053 0.000 1.112 77 L HN 0.437 nan 8.230 nan 0.000 0.458 78 P HA 0.048 nan 4.420 nan 0.000 0.264 78 P C -1.259 175.994 177.300 -0.077 0.000 1.193 78 P CA 0.019 63.081 63.100 -0.063 0.000 0.763 78 P CB 0.488 32.142 31.700 -0.076 0.000 0.810 79 V N 5.285 125.113 119.914 -0.143 0.000 2.394 79 V HA 0.200 4.318 4.120 -0.002 0.000 0.282 79 V C -0.396 175.572 176.094 -0.212 0.000 1.031 79 V CA -0.375 61.873 62.300 -0.087 0.000 0.881 79 V CB 0.380 32.174 31.823 -0.048 0.000 0.982 79 V HN 0.402 nan 8.190 nan 0.000 0.451 80 Y N 6.815 127.122 120.300 0.012 0.000 2.518 80 Y HA 0.340 4.889 4.550 -0.002 0.000 0.344 80 Y C -1.657 174.242 175.900 -0.002 0.000 0.982 80 Y CA -2.623 55.484 58.100 0.012 0.000 1.234 80 Y CB 0.841 39.314 38.460 0.021 0.000 1.114 80 Y HN 0.493 nan 8.280 nan 0.000 0.515 81 P HA -0.077 nan 4.420 nan 0.000 0.265 81 P C -0.163 177.165 177.300 0.048 0.000 1.187 81 P CA 0.217 63.334 63.100 0.029 0.000 0.766 81 P CB 1.355 33.063 31.700 0.013 0.000 0.820 82 S N 2.687 118.383 115.700 -0.006 0.000 2.549 82 S HA 0.460 4.929 4.470 -0.002 0.000 0.297 82 S C -1.661 172.938 174.600 -0.001 0.000 1.115 82 S CA -1.879 56.310 58.200 -0.017 0.000 1.059 82 S CB 1.113 64.282 63.200 -0.052 0.000 1.046 82 S HN 0.303 nan 8.310 nan 0.000 0.506 83 P HA 0.122 nan 4.420 nan 0.000 0.245 83 P C 0.078 177.437 177.300 0.099 0.000 1.212 83 P CA 0.109 63.277 63.100 0.113 0.000 0.774 83 P CB -0.054 31.746 31.700 0.166 0.000 0.999 84 L N 0.811 122.025 121.223 -0.015 0.000 2.456 84 L HA 0.069 4.407 4.340 -0.002 0.000 0.272 84 L C 0.962 177.943 176.870 0.185 0.000 1.189 84 L CA -0.574 54.231 54.840 -0.059 0.000 0.846 84 L CB -0.323 41.651 42.059 -0.141 0.000 1.111 84 L HN 0.033 nan 8.230 nan 0.000 0.475 85 Y N -0.111 120.290 120.300 0.168 0.000 2.519 85 Y HA 0.445 4.994 4.550 -0.002 0.000 0.324 85 Y C 1.244 177.156 175.900 0.019 0.000 1.214 85 Y CA -1.265 56.926 58.100 0.152 0.000 1.260 85 Y CB 0.419 38.937 38.460 0.097 0.000 1.311 85 Y HN 0.394 nan 8.280 nan 0.000 0.505 86 R N 0.148 120.724 120.500 0.127 0.000 2.097 86 R HA -0.181 4.157 4.340 -0.002 0.000 0.236 86 R C 0.232 176.463 176.300 -0.114 0.000 1.135 86 R CA 2.384 58.383 56.100 -0.169 0.000 0.934 86 R CB -0.398 29.879 30.300 -0.038 0.000 0.846 86 R HN 0.917 nan 8.270 nan 0.000 0.431 87 D N 0.770 121.206 120.400 0.059 0.000 2.325 87 D HA 0.014 4.653 4.640 -0.002 0.000 0.234 87 D C 0.183 176.475 176.300 -0.013 0.000 1.122 87 D CA -0.005 54.047 54.000 0.086 0.000 0.850 87 D CB -0.170 40.663 40.800 0.055 0.000 0.921 87 D HN 0.240 nan 8.370 nan 0.000 0.513 88 L N 1.152 122.219 121.223 -0.259 0.000 2.499 88 L HA -0.006 4.333 4.340 -0.002 0.000 0.273 88 L C -0.083 176.585 176.870 -0.336 0.000 1.195 88 L CA 0.398 54.969 54.840 -0.448 0.000 0.882 88 L CB 0.365 41.836 42.059 -0.980 0.000 1.133 88 L HN -0.123 nan 8.230 nan 0.000 0.483 89 Q N 2.882 122.633 119.800 -0.082 0.000 2.387 89 Q HA 0.346 4.685 4.340 -0.002 0.000 0.273 89 Q C -0.304 175.768 176.000 0.120 0.000 1.089 89 Q CA -0.755 55.096 55.803 0.081 0.000 0.824 89 Q CB 2.073 31.016 28.738 0.341 0.000 1.367 89 Q HN 0.774 nan 8.270 nan 0.000 0.443 90 T N -1.608 113.045 114.554 0.166 0.000 2.795 90 T HA 0.040 4.389 4.350 -0.002 0.000 0.314 90 T C 0.578 175.449 174.700 0.285 0.000 1.069 90 T CA -0.074 62.123 62.100 0.162 0.000 1.071 90 T CB 0.223 69.095 68.868 0.005 0.000 0.988 90 T HN 0.881 nan 8.240 nan 0.000 0.543 91 N N -0.674 118.132 118.700 0.178 0.000 2.234 91 N HA 0.146 4.885 4.740 -0.002 0.000 0.227 91 N C -0.404 175.126 175.510 0.032 0.000 1.151 91 N CA -0.754 52.353 53.050 0.095 0.000 0.865 91 N CB 0.549 39.068 38.487 0.053 0.000 1.066 91 N HN 0.772 nan 8.380 nan 0.000 0.515 92 T N -0.962 113.650 114.554 0.096 0.000 2.881 92 T HA 0.435 4.784 4.350 -0.002 0.000 0.290 92 T C -3.120 171.280 174.700 -0.499 0.000 1.000 92 T CA -1.906 60.107 62.100 -0.146 0.000 0.978 92 T CB 2.654 71.393 68.868 -0.215 0.000 0.997 92 T HN -0.102 nan 8.240 nan 0.000 0.443 93 P HA 0.236 nan 4.420 nan 0.000 0.274 93 P C 1.424 178.230 177.300 -0.822 0.000 1.237 93 P CA -0.796 61.514 63.100 -1.317 0.000 0.793 93 P CB 0.980 32.067 31.700 -1.023 0.000 0.977 94 I N -1.262 118.797 120.570 -0.852 0.000 2.614 94 I HA -0.184 3.984 4.170 -0.002 0.000 0.258 94 I C 1.271 177.197 176.117 -0.317 0.000 1.189 94 I CA 1.313 62.193 61.300 -0.700 0.000 1.462 94 I CB -0.915 36.568 38.000 -0.861 0.000 1.092 94 I HN 0.137 nan 8.210 nan 0.000 0.442 95 E N 1.115 121.103 120.200 -0.354 0.000 2.204 95 E HA 0.032 4.380 4.350 -0.002 0.000 0.194 95 E C 0.375 176.857 176.600 -0.196 0.000 0.989 95 E CA 0.808 57.067 56.400 -0.235 0.000 0.824 95 E CB -0.022 29.513 29.700 -0.275 0.000 0.756 95 E HN 0.345 nan 8.360 nan 0.000 0.477 99 Y N 0.111 120.526 120.300 0.192 0.000 2.550 99 Y HA 0.177 4.726 4.550 -0.002 0.000 0.343 99 Y C 2.427 178.368 175.900 0.068 0.000 1.245 99 Y CA 0.288 58.434 58.100 0.077 0.000 1.462 99 Y CB 0.644 39.068 38.460 -0.061 0.000 1.340 99 Y HN 0.793 nan 8.280 nan 0.000 0.604 100 C N -1.572 117.853 119.300 0.208 0.000 2.456 100 C HA -0.074 4.385 4.460 -0.002 0.000 0.279 100 C C 1.028 176.069 174.990 0.084 0.000 1.427 100 C CA 0.549 59.643 59.018 0.126 0.000 1.778 100 C CB -1.122 26.677 27.740 0.099 0.000 1.842 100 C HN 0.884 nan 8.230 nan 0.000 0.531 101 D N -0.015 120.432 120.400 0.078 0.000 2.525 101 D HA 0.152 4.790 4.640 -0.002 0.000 0.229 101 D C 0.201 176.547 176.300 0.076 0.000 1.202 101 D CA 0.294 54.318 54.000 0.039 0.000 0.828 101 D CB -0.575 40.198 40.800 -0.045 0.000 1.008 101 D HN 0.758 nan 8.370 nan 0.000 0.493 102 Q N 1.006 120.872 119.800 0.111 0.000 2.567 102 Q HA 0.263 4.602 4.340 -0.002 0.000 0.233 102 Q C -1.263 174.777 176.000 0.067 0.000 0.833 102 Q CA -0.271 55.567 55.803 0.060 0.000 0.844 102 Q CB 1.277 30.021 28.738 0.010 0.000 1.423 102 Q HN 0.172 nan 8.270 nan 0.000 0.442 103 S N 1.917 117.637 115.700 0.032 0.000 2.707 103 S HA 0.652 5.120 4.470 -0.002 0.000 0.276 103 S C -0.111 174.488 174.600 -0.002 0.000 1.179 103 S CA -0.571 57.643 58.200 0.023 0.000 0.992 103 S CB 0.675 63.919 63.200 0.074 0.000 1.030 103 S HN 0.371 nan 8.310 nan 0.000 0.554 104 F N 1.170 121.206 119.950 0.143 0.000 2.371 104 F HA 0.424 4.950 4.527 -0.002 0.000 0.329 104 F C 1.321 177.164 175.800 0.072 0.000 1.107 104 F CA -0.724 57.347 58.000 0.118 0.000 1.137 104 F CB 0.677 39.669 39.000 -0.014 0.000 1.214 104 F HN 0.334 nan 8.300 nan 0.000 0.536 105 K N 2.597 123.157 120.400 0.266 0.000 2.286 105 K HA 0.142 4.461 4.320 -0.002 0.000 0.256 105 K C -2.322 174.354 176.600 0.126 0.000 0.999 105 K CA -1.258 55.121 56.287 0.153 0.000 0.908 105 K CB -0.308 32.269 32.500 0.129 0.000 0.981 105 K HN 0.299 nan 8.250 nan 0.000 0.500 106 P HA 0.108 nan 4.420 nan 0.000 0.276 106 P C -0.543 176.782 177.300 0.042 0.000 1.244 106 P CA 0.006 63.138 63.100 0.053 0.000 0.801 106 P CB 0.877 32.600 31.700 0.040 0.000 1.006 107 Q N -2.175 117.638 119.800 0.022 0.000 2.385 107 Q HA -0.105 4.234 4.340 -0.002 0.000 0.215 107 Q C -0.371 175.635 176.000 0.010 0.000 0.671 107 Q CA 1.241 57.054 55.803 0.016 0.000 1.335 107 Q CB -2.848 25.905 28.738 0.025 0.000 1.425 107 Q HN 0.565 nan 8.270 nan 0.000 0.781 108 T N 0.906 115.457 114.554 -0.005 0.000 2.901 108 T HA 0.416 4.765 4.350 -0.002 0.000 0.301 108 T C 0.810 175.445 174.700 -0.108 0.000 1.012 108 T CA -0.454 61.617 62.100 -0.049 0.000 1.135 108 T CB 0.423 69.243 68.868 -0.080 0.000 0.936 108 T HN 0.200 nan 8.240 nan 0.000 0.539 109 L N 3.047 124.218 121.223 -0.086 0.000 2.461 109 L HA 0.107 4.446 4.340 -0.002 0.000 0.272 109 L C 2.201 178.869 176.870 -0.337 0.000 1.197 109 L CA -0.198 54.605 54.840 -0.061 0.000 0.836 109 L CB 0.267 42.389 42.059 0.106 0.000 1.105 109 L HN 0.782 nan 8.230 nan 0.000 0.477 110 Q N 2.049 121.557 119.800 -0.487 0.000 2.181 110 Q HA -0.124 4.214 4.340 -0.002 0.000 0.205 110 Q C -0.167 175.073 176.000 -1.266 0.000 0.980 110 Q CA 1.595 56.881 55.803 -0.862 0.000 0.862 110 Q CB 0.171 28.425 28.738 -0.807 0.000 0.905 110 Q HN 0.550 nan 8.270 nan 0.000 0.429 111 F N 1.622 120.920 119.950 -1.087 0.000 2.550 111 F HA 0.410 4.936 4.527 -0.002 0.000 0.348 111 F C -2.163 173.486 175.800 -0.251 0.000 1.219 111 F CA -2.549 55.072 58.000 -0.632 0.000 1.203 111 F CB 1.377 40.009 39.000 -0.614 0.000 1.436 111 F HN 0.042 nan 8.300 nan 0.000 0.541 112 P HA -0.055 nan 4.420 nan 0.000 0.272 112 P C -0.206 177.152 177.300 0.096 0.000 1.240 112 P CA 0.015 63.100 63.100 -0.025 0.000 0.791 112 P CB 0.944 32.536 31.700 -0.180 0.000 0.978 113 H N 1.838 120.939 119.070 0.053 0.000 2.607 113 H HA 0.063 4.618 4.556 -0.002 0.000 0.367 113 H C 1.633 176.976 175.328 0.025 0.000 1.181 113 H CA 0.045 56.108 56.048 0.024 0.000 1.402 113 H CB 0.997 30.744 29.762 -0.024 0.000 1.474 113 H HN 0.423 nan 8.280 nan 0.000 0.596 114 R N 2.227 122.482 120.500 -0.408 0.000 2.200 114 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 114 R C 1.389 177.830 176.300 0.235 0.000 1.127 114 R CA 1.659 57.775 56.100 0.026 0.000 0.989 114 R CB -0.674 29.626 30.300 -0.001 0.000 0.869 114 R HN 0.719 nan 8.270 nan 0.000 0.459 115 H N 0.543 119.849 119.070 0.395 0.000 2.353 115 H HA -0.085 4.470 4.556 -0.002 0.000 0.298 115 H C 1.751 177.212 175.328 0.221 0.000 1.103 115 H CA 1.768 58.006 56.048 0.316 0.000 1.293 115 H CB 0.069 29.999 29.762 0.280 0.000 1.372 115 H HN 0.267 nan 8.280 nan 0.000 0.501 116 T N 1.081 115.825 114.554 0.316 0.000 2.746 116 T HA -0.109 4.239 4.350 -0.002 0.000 0.267 116 T C 1.954 176.782 174.700 0.214 0.000 1.039 116 T CA 1.039 63.275 62.100 0.226 0.000 1.142 116 T CB -0.011 68.940 68.868 0.138 0.000 0.866 116 T HN 0.215 nan 8.240 nan 0.000 0.444 117 I N 1.491 122.110 120.570 0.081 0.000 2.439 117 I HA -0.064 4.104 4.170 -0.002 0.000 0.251 117 I C 2.439 178.566 176.117 0.016 0.000 1.139 117 I CA 1.181 62.407 61.300 -0.122 0.000 1.438 117 I CB -1.289 36.239 38.000 -0.787 0.000 1.085 117 I HN 0.366 nan 8.210 nan 0.000 0.427 118 Q N 0.461 120.388 119.800 0.212 0.000 2.119 118 Q HA -0.243 4.096 4.340 -0.002 0.000 0.201 118 Q C 2.109 178.257 176.000 0.246 0.000 0.972 118 Q CA 1.579 57.574 55.803 0.319 0.000 0.847 118 Q CB -0.080 28.893 28.738 0.391 0.000 0.903 118 Q HN 0.380 nan 8.270 nan 0.000 0.433 119 E N 0.196 120.536 120.200 0.233 0.000 2.107 119 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 119 E C 1.562 178.271 176.600 0.182 0.000 0.982 119 E CA 0.924 57.438 56.400 0.189 0.000 0.809 119 E CB -0.263 29.545 29.700 0.180 0.000 0.756 119 E HN 0.420 nan 8.360 nan 0.000 0.459 120 Y N 0.781 121.130 120.300 0.081 0.000 2.145 120 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 120 Y C 2.158 178.087 175.900 0.048 0.000 1.145 120 Y CA 2.134 60.252 58.100 0.030 0.000 1.148 120 Y CB -0.029 38.429 38.460 -0.004 0.000 0.981 120 Y HN 0.066 nan 8.280 nan 0.000 0.507 121 Q N 0.231 120.156 119.800 0.209 0.000 2.119 121 Q HA -0.201 4.137 4.340 -0.002 0.000 0.201 121 Q C 2.409 178.492 176.000 0.139 0.000 0.972 121 Q CA 1.587 57.481 55.803 0.153 0.000 0.847 121 Q CB -0.431 28.401 28.738 0.157 0.000 0.903 121 Q HN 0.533 nan 8.270 nan 0.000 0.433 122 R N 0.230 120.806 120.500 0.127 0.000 2.081 122 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 122 R C 2.101 178.432 176.300 0.052 0.000 1.131 122 R CA 0.969 57.127 56.100 0.098 0.000 0.960 122 R CB -0.026 30.335 30.300 0.102 0.000 0.856 122 R HN 0.131 nan 8.270 nan 0.000 0.436 123 I N 0.202 120.785 120.570 0.022 0.000 2.202 123 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 123 I C 2.168 178.264 176.117 -0.035 0.000 1.091 123 I CA 1.259 62.543 61.300 -0.025 0.000 1.368 123 I CB -1.260 36.696 38.000 -0.074 0.000 1.058 123 I HN 0.229 nan 8.210 nan 0.000 0.410 124 Y N 1.935 122.120 120.300 -0.191 0.000 2.181 124 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 124 Y C 2.550 178.381 175.900 -0.115 0.000 1.146 124 Y CA 1.978 59.967 58.100 -0.185 0.000 1.164 124 Y CB -0.222 38.133 38.460 -0.176 0.000 0.982 124 Y HN 0.124 nan 8.280 nan 0.000 0.515 125 A N -0.390 122.431 122.820 0.002 0.000 2.016 125 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 125 A C 2.144 179.689 177.584 -0.065 0.000 1.162 125 A CA 1.110 53.116 52.037 -0.052 0.000 0.662 125 A CB -0.774 18.259 19.000 0.055 0.000 0.812 125 A HN 0.640 nan 8.150 nan 0.000 0.450 126 Q N 0.281 120.055 119.800 -0.043 0.000 2.082 126 Q HA -0.194 4.144 4.340 -0.002 0.000 0.211 126 Q C -0.682 175.300 176.000 -0.031 0.000 1.002 126 Q CA 2.619 58.406 55.803 -0.027 0.000 0.868 126 Q CB -0.787 27.938 28.738 -0.022 0.000 0.931 126 Q HN 0.551 nan 8.270 nan 0.000 0.414 127 P HA -0.139 nan 4.420 nan 0.000 0.225 127 P C 0.723 178.051 177.300 0.047 0.000 1.148 127 P CA 1.112 64.195 63.100 -0.029 0.000 0.779 127 P CB 0.013 31.663 31.700 -0.083 0.000 0.780 128 L N -1.322 119.905 121.223 0.006 0.000 2.529 128 L HA 0.078 4.416 4.340 -0.002 0.000 0.223 128 L C 2.581 179.554 176.870 0.171 0.000 1.113 128 L CA 0.057 54.963 54.840 0.109 0.000 0.861 128 L CB -0.604 41.417 42.059 -0.063 0.000 1.012 128 L HN -0.154 nan 8.230 nan 0.000 0.461 129 L N 1.006 122.270 121.223 0.068 0.000 2.064 129 L HA -0.205 4.134 4.340 -0.002 0.000 0.216 129 L C -0.174 176.692 176.870 -0.007 0.000 1.077 129 L CA 1.646 56.501 54.840 0.025 0.000 0.766 129 L CB -1.801 40.260 42.059 0.003 0.000 0.890 129 L HN 0.310 nan 8.230 nan 0.000 0.435 130 P HA -0.148 nan 4.420 nan 0.000 0.230 130 P C 1.055 178.142 177.300 -0.355 0.000 1.158 130 P CA 1.306 64.270 63.100 -0.226 0.000 0.769 130 P CB -0.015 31.491 31.700 -0.325 0.000 0.807 131 F N -0.569 119.328 119.950 -0.088 0.000 2.695 131 F HA 0.281 4.806 4.527 -0.003 0.000 0.303 131 F C 1.356 177.069 175.800 -0.146 0.000 1.091 131 F CA -0.133 57.805 58.000 -0.102 0.000 1.300 131 F CB 0.069 39.015 39.000 -0.090 0.000 1.071 131 F HN -0.259 nan 8.300 nan 0.000 0.578 132 I N 0.751 121.318 120.570 -0.006 0.000 2.377 132 I HA 0.226 4.395 4.170 -0.002 0.000 0.293 132 I C -0.261 175.753 176.117 -0.172 0.000 0.987 132 I CA -0.812 60.431 61.300 -0.094 0.000 1.185 132 I CB 1.512 39.486 38.000 -0.043 0.000 1.341 132 I HN -0.157 nan 8.210 nan 0.000 0.455 133 K N 7.142 127.361 120.400 -0.302 0.000 2.257 133 K HA 0.464 4.783 4.320 -0.002 0.000 0.270 133 K C -0.634 175.864 176.600 -0.169 0.000 1.098 133 K CA -0.379 55.727 56.287 -0.303 0.000 0.943 133 K CB 0.697 32.844 32.500 -0.589 0.000 1.316 133 K HN 0.452 nan 8.250 nan 0.000 0.447 134 L N 1.268 122.442 121.223 -0.082 0.000 2.476 134 L HA 0.174 4.513 4.340 -0.002 0.000 0.255 134 L C 1.024 177.904 176.870 0.017 0.000 1.218 134 L CA -0.074 54.753 54.840 -0.022 0.000 0.819 134 L CB 0.355 42.412 42.059 -0.003 0.000 1.119 134 L HN 0.791 nan 8.230 nan 0.000 0.485 135 A N 0.844 123.694 122.820 0.050 0.000 2.665 135 A HA -0.175 4.144 4.320 -0.002 0.000 0.301 135 A C 0.314 177.963 177.584 0.109 0.000 1.509 135 A CA 1.103 53.197 52.037 0.094 0.000 0.789 135 A CB -2.171 16.884 19.000 0.092 0.000 1.024 135 A HN 0.674 nan 8.150 nan 0.000 0.460 136 T N 0.313 114.926 114.554 0.098 0.000 2.965 136 T HA 0.437 4.786 4.350 -0.002 0.000 0.306 136 T C -0.863 173.943 174.700 0.177 0.000 0.991 136 T CA -0.313 61.883 62.100 0.160 0.000 1.001 136 T CB 1.279 70.227 68.868 0.134 0.000 0.984 136 T HN 0.444 nan 8.240 nan 0.000 0.446 137 D N 2.435 122.951 120.400 0.194 0.000 2.277 137 D HA 0.333 4.972 4.640 -0.002 0.000 0.249 137 D C -0.308 176.117 176.300 0.208 0.000 1.134 137 D CA -0.254 53.842 54.000 0.159 0.000 0.863 137 D CB 1.071 41.971 40.800 0.166 0.000 1.143 137 D HN 0.168 nan 8.370 nan 0.000 0.458 138 V N 6.272 126.283 119.914 0.161 0.000 2.385 138 V HA 0.109 4.227 4.120 -0.002 0.000 0.269 138 V C 1.389 177.634 176.094 0.251 0.000 1.043 138 V CA -0.222 62.148 62.300 0.116 0.000 0.906 138 V CB 1.113 32.865 31.823 -0.118 0.000 0.995 138 V HN 0.593 nan 8.190 nan 0.000 0.467 139 L N 2.590 123.934 121.223 0.202 0.000 2.127 139 L HA 0.262 4.601 4.340 -0.002 0.000 0.203 139 L C 0.671 177.715 176.870 0.290 0.000 1.080 139 L CA 0.991 55.956 54.840 0.208 0.000 0.768 139 L CB 0.082 42.218 42.059 0.128 0.000 0.924 139 L HN 0.618 nan 8.230 nan 0.000 0.444 140 D N -1.540 118.978 120.400 0.196 0.000 2.583 140 D HA 0.556 5.195 4.640 -0.002 0.000 0.248 140 D C -1.343 174.936 176.300 -0.034 0.000 1.209 140 D CA -0.409 53.697 54.000 0.177 0.000 0.848 140 D CB 2.286 43.166 40.800 0.134 0.000 1.431 140 D HN -0.113 nan 8.370 nan 0.000 0.436 141 I N 1.643 122.187 120.570 -0.044 0.000 2.534 141 I HA 0.355 4.524 4.170 -0.002 0.000 0.286 141 I C -1.107 175.107 176.117 0.162 0.000 1.094 141 I CA -0.598 60.650 61.300 -0.086 0.000 1.055 141 I CB 1.942 39.674 38.000 -0.446 0.000 1.225 141 I HN 0.366 nan 8.210 nan 0.000 0.435 142 E N 5.513 125.880 120.200 0.278 0.000 2.352 142 E HA 0.419 4.768 4.350 -0.002 0.000 0.280 142 E C -1.486 175.145 176.600 0.052 0.000 0.930 142 E CA -1.191 55.362 56.400 0.255 0.000 0.765 142 E CB 2.068 31.837 29.700 0.115 0.000 1.219 142 E HN 0.113 nan 8.360 nan 0.000 0.434 143 K N 2.172 122.360 120.400 -0.354 0.000 2.378 143 K HA 0.236 4.555 4.320 -0.002 0.000 0.288 143 K C -1.053 175.355 176.600 -0.320 0.000 1.057 143 K CA -0.220 55.627 56.287 -0.733 0.000 0.971 143 K CB 0.811 32.736 32.500 -0.958 0.000 0.975 143 K HN 0.406 nan 8.250 nan 0.000 0.475 144 K N 3.457 123.707 120.400 -0.250 0.000 2.463 144 K HA 0.226 4.544 4.320 -0.002 0.000 0.255 144 K C -0.748 175.768 176.600 -0.141 0.000 0.942 144 K CA -0.250 55.954 56.287 -0.139 0.000 0.814 144 K CB 0.796 33.251 32.500 -0.075 0.000 1.122 144 K HN 0.567 nan 8.250 nan 0.000 0.425 145 D N 1.459 121.789 120.400 -0.116 0.000 3.639 145 D HA -0.231 4.408 4.640 -0.002 0.000 0.162 145 D C 0.770 176.991 176.300 -0.132 0.000 1.054 145 D CA 2.063 56.004 54.000 -0.099 0.000 1.085 145 D CB -0.937 39.818 40.800 -0.076 0.000 0.547 145 D HN 0.661 nan 8.370 nan 0.000 0.595 146 G N -0.730 108.001 108.800 -0.114 0.000 3.189 146 G HA2 0.417 4.376 3.960 -0.002 0.000 0.225 146 G HA3 0.417 4.376 3.960 -0.002 0.000 0.225 146 G C 0.012 174.815 174.900 -0.162 0.000 1.159 146 G CA 0.875 45.899 45.100 -0.126 0.000 0.763 146 G HN 0.280 nan 8.290 nan 0.000 0.549 147 S N -1.346 114.242 115.700 -0.185 0.000 2.709 147 S HA 0.594 5.063 4.470 -0.002 0.000 0.302 147 S C -1.553 172.891 174.600 -0.260 0.000 1.127 147 S CA -0.738 57.363 58.200 -0.166 0.000 0.905 147 S CB 1.281 64.450 63.200 -0.051 0.000 1.151 147 S HN 0.305 nan 8.310 nan 0.000 0.510 148 W N 1.340 122.644 121.300 0.006 0.000 2.361 148 W HA 0.558 5.217 4.660 -0.002 0.000 0.309 148 W C -0.846 175.702 176.519 0.048 0.000 1.122 148 W CA -0.500 56.850 57.345 0.008 0.000 1.208 148 W CB 0.847 30.295 29.460 -0.019 0.000 1.246 148 W HN 0.219 nan 8.180 nan 0.000 0.490 149 V N 5.831 125.884 119.914 0.232 0.000 2.333 149 V HA 0.237 4.356 4.120 -0.002 0.000 0.274 149 V C -0.286 175.905 176.094 0.161 0.000 1.028 149 V CA -1.022 61.379 62.300 0.168 0.000 0.851 149 V CB 0.945 32.815 31.823 0.077 0.000 1.000 149 V HN 0.334 nan 8.190 nan 0.000 0.456 150 V N 4.896 124.915 119.914 0.176 0.000 2.370 150 V HA 0.592 4.711 4.120 -0.002 0.000 0.279 150 V C 0.180 176.340 176.094 0.110 0.000 1.029 150 V CA 0.292 62.608 62.300 0.027 0.000 0.870 150 V CB 1.723 33.422 31.823 -0.206 0.000 0.984 150 V HN 0.882 nan 8.190 nan 0.000 0.451 151 T N 8.501 123.085 114.554 0.050 0.000 2.795 151 T HA 0.682 5.030 4.350 -0.002 0.000 0.282 151 T C -0.857 173.912 174.700 0.114 0.000 0.980 151 T CA 0.082 62.208 62.100 0.043 0.000 1.012 151 T CB 0.739 69.619 68.868 0.020 0.000 0.936 151 T HN 0.909 nan 8.240 nan 0.000 0.457 152 Y N 0.055 120.370 120.300 0.026 0.000 2.615 152 Y HA 0.811 5.360 4.550 -0.002 0.000 0.341 152 Y C -0.862 175.100 175.900 0.102 0.000 1.089 152 Y CA -1.524 56.615 58.100 0.065 0.000 1.049 152 Y CB 1.767 40.294 38.460 0.111 0.000 1.296 152 Y HN 0.455 nan 8.280 nan 0.000 0.470 153 K N 1.177 121.748 120.400 0.285 0.000 2.513 153 K HA 0.543 4.861 4.320 -0.002 0.000 0.251 153 K C -0.421 176.324 176.600 0.241 0.000 0.939 153 K CA -0.808 55.588 56.287 0.182 0.000 0.793 153 K CB 1.907 34.472 32.500 0.110 0.000 1.241 153 K HN 1.169 nan 8.250 nan 0.000 0.431 154 G N 2.061 110.991 108.800 0.217 0.000 2.353 154 G HA2 0.000 3.959 3.960 -0.002 0.000 0.239 154 G HA3 0.000 3.959 3.960 -0.002 0.000 0.239 154 G C -0.189 174.802 174.900 0.152 0.000 1.295 154 G CA 0.094 45.305 45.100 0.186 0.000 0.884 154 G HN 0.525 nan 8.290 nan 0.000 0.537 155 T N 2.311 116.960 114.554 0.159 0.000 2.834 155 T HA 0.412 4.760 4.350 -0.002 0.000 0.298 155 T C 0.159 174.929 174.700 0.116 0.000 0.966 155 T CA 0.557 62.754 62.100 0.162 0.000 1.141 155 T CB 0.125 69.124 68.868 0.218 0.000 0.905 155 T HN 0.749 nan 8.240 nan 0.000 0.535 156 K N 2.187 122.642 120.400 0.091 0.000 3.256 156 K HA 0.130 4.449 4.320 -0.002 0.000 0.639 156 K C -0.683 175.949 176.600 0.054 0.000 1.162 156 K CA -0.383 55.943 56.287 0.064 0.000 0.969 156 K CB -0.596 31.942 32.500 0.063 0.000 1.776 156 K HN 0.754 nan 8.250 nan 0.000 0.379 157 A N 2.657 125.500 122.820 0.039 0.000 2.598 157 A HA 0.384 4.703 4.320 -0.002 0.000 0.239 157 A C 1.489 179.093 177.584 0.032 0.000 1.032 157 A CA 1.915 53.971 52.037 0.031 0.000 0.760 157 A CB -0.669 18.344 19.000 0.022 0.000 0.946 157 A HN 1.950 nan 8.150 nan 0.000 0.512 158 G N 1.910 110.729 108.800 0.031 0.000 2.225 158 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.254 158 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.254 158 G C 0.608 175.527 174.900 0.033 0.000 0.988 158 G CA 0.430 45.546 45.100 0.028 0.000 0.625 158 G HN 1.336 nan 8.290 nan 0.000 0.527 159 S N 2.989 118.715 115.700 0.044 0.000 2.558 159 S HA 0.438 4.907 4.470 -0.002 0.000 0.288 159 S C -1.307 173.317 174.600 0.039 0.000 1.318 159 S CA 0.155 58.386 58.200 0.051 0.000 1.056 159 S CB 1.232 64.478 63.200 0.077 0.000 0.853 159 S HN 0.545 nan 8.310 nan 0.000 0.505 160 P HA 0.390 nan 4.420 nan 0.000 0.284 160 P C -0.875 176.413 177.300 -0.020 0.000 1.258 160 P CA -0.681 62.422 63.100 0.004 0.000 0.824 160 P CB 0.540 32.239 31.700 -0.002 0.000 1.038 161 I N 1.246 121.792 120.570 -0.040 0.000 2.471 161 I HA 0.202 4.370 4.170 -0.002 0.000 0.286 161 I C 1.172 177.186 176.117 -0.171 0.000 1.079 161 I CA 0.813 62.061 61.300 -0.087 0.000 1.398 161 I CB 0.370 38.339 38.000 -0.051 0.000 1.403 161 I HN 0.311 nan 8.210 nan 0.000 0.530 162 S N 6.046 121.519 115.700 -0.378 0.000 2.671 162 S HA 0.786 5.254 4.470 -0.002 0.000 0.299 162 S C -0.867 173.372 174.600 -0.603 0.000 1.116 162 S CA -0.776 57.135 58.200 -0.481 0.000 0.912 162 S CB 1.175 64.046 63.200 -0.548 0.000 1.130 162 S HN 0.524 nan 8.310 nan 0.000 0.501 163 K N 1.349 121.572 120.400 -0.295 0.000 2.469 163 K HA 0.589 4.907 4.320 -0.002 0.000 0.254 163 K C -1.894 174.775 176.600 0.116 0.000 0.939 163 K CA -0.902 55.345 56.287 -0.067 0.000 0.812 163 K CB 1.798 34.283 32.500 -0.026 0.000 1.301 163 K HN 0.547 nan 8.250 nan 0.000 0.433 164 D N 1.858 122.420 120.400 0.269 0.000 2.661 164 D HA 0.327 4.966 4.640 -0.002 0.000 0.228 164 D C -0.892 175.466 176.300 0.097 0.000 1.183 164 D CA -0.532 53.574 54.000 0.176 0.000 0.844 164 D CB 2.126 43.113 40.800 0.312 0.000 1.555 164 D HN 0.379 nan 8.370 nan 0.000 0.453 165 I N -1.036 119.443 120.570 -0.151 0.000 2.493 165 I HA 0.659 4.827 4.170 -0.002 0.000 0.298 165 I C -1.205 174.693 176.117 -0.365 0.000 0.998 165 I CA -0.482 60.768 61.300 -0.083 0.000 1.137 165 I CB 0.510 38.476 38.000 -0.057 0.000 1.310 165 I HN 0.202 nan 8.210 nan 0.000 0.445 166 F N 2.663 122.655 119.950 0.070 0.000 2.640 166 F HA 0.469 4.995 4.527 -0.002 0.000 0.324 166 F C 1.176 177.007 175.800 0.052 0.000 1.077 166 F CA -0.659 57.363 58.000 0.037 0.000 0.965 166 F CB 1.516 40.516 39.000 -0.000 0.000 1.351 166 F HN 0.411 nan 8.300 nan 0.000 0.487 167 D N 0.396 120.897 120.400 0.170 0.000 2.271 167 D HA 0.231 4.870 4.640 -0.002 0.000 0.206 167 D C 0.227 176.559 176.300 0.053 0.000 0.967 167 D CA 0.799 54.843 54.000 0.074 0.000 0.867 167 D CB 0.500 41.289 40.800 -0.017 0.000 0.960 167 D HN 0.395 nan 8.370 nan 0.000 0.509 168 A N 0.116 122.847 122.820 -0.149 0.000 2.556 168 A HA 0.624 4.942 4.320 -0.002 0.000 0.294 168 A C -1.288 175.986 177.584 -0.517 0.000 1.091 168 A CA -0.521 51.190 52.037 -0.544 0.000 0.704 168 A CB 2.173 20.248 19.000 -1.541 0.000 1.300 168 A HN -0.103 nan 8.150 nan 0.000 0.406 169 V N 0.725 120.273 119.914 -0.610 0.000 2.612 169 V HA 0.579 4.697 4.120 -0.002 0.000 0.301 169 V C -0.158 175.748 176.094 -0.313 0.000 1.059 169 V CA -0.462 61.508 62.300 -0.550 0.000 0.886 169 V CB 1.796 33.126 31.823 -0.822 0.000 1.007 169 V HN 0.955 nan 8.190 nan 0.000 0.426 170 S N 5.706 121.289 115.700 -0.195 0.000 2.438 170 S HA 0.646 5.115 4.470 -0.002 0.000 0.316 170 S C -0.471 173.914 174.600 -0.358 0.000 1.084 170 S CA -0.471 57.612 58.200 -0.194 0.000 1.107 170 S CB 0.249 63.389 63.200 -0.099 0.000 0.981 170 S HN 0.556 nan 8.310 nan 0.000 0.466 171 I N 5.057 125.298 120.570 -0.548 0.000 2.312 171 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 171 I C -0.290 175.681 176.117 -0.242 0.000 1.031 171 I CA -0.429 60.575 61.300 -0.493 0.000 1.293 171 I CB 0.782 38.288 38.000 -0.824 0.000 1.403 171 I HN 0.669 nan 8.210 nan 0.000 0.484 172 C N 4.612 123.843 119.300 -0.115 0.000 3.114 172 C HA 0.142 4.601 4.460 -0.002 0.000 0.215 172 C C 1.554 176.548 174.990 0.006 0.000 1.759 172 C CA -0.820 58.183 59.018 -0.025 0.000 1.455 172 C CB -1.399 26.322 27.740 -0.032 0.000 2.528 172 C HN 0.791 nan 8.230 nan 0.000 0.511 173 N N 1.091 119.813 118.700 0.038 0.000 2.461 173 N HA 0.162 4.901 4.740 -0.002 0.000 0.188 173 N C 0.722 176.231 175.510 -0.001 0.000 1.134 173 N CA 0.995 54.069 53.050 0.040 0.000 0.878 173 N CB 0.155 38.703 38.487 0.102 0.000 0.972 173 N HN 0.728 nan 8.380 nan 0.000 0.456 174 G N 1.007 109.800 108.800 -0.012 0.000 2.787 174 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.685 174 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.685 174 G C -0.345 174.442 174.900 -0.188 0.000 1.437 174 G CA -0.033 44.981 45.100 -0.144 0.000 0.872 174 G HN 0.774 nan 8.290 nan 0.000 0.566 175 H N -0.884 117.906 119.070 -0.466 0.000 2.637 175 H HA 0.372 4.927 4.556 -0.002 0.000 0.245 175 H C -0.571 174.324 175.328 -0.722 0.000 1.190 175 H CA -0.291 55.372 56.048 -0.642 0.000 0.934 175 H CB 0.312 29.422 29.762 -1.087 0.000 1.950 175 H HN 0.505 nan 8.280 nan 0.000 0.614 176 Y N 0.946 120.936 120.300 -0.517 0.000 2.634 176 Y HA 0.272 4.821 4.550 -0.002 0.000 0.292 176 Y C 1.191 176.598 175.900 -0.821 0.000 0.996 176 Y CA -0.711 56.795 58.100 -0.990 0.000 1.165 176 Y CB 0.832 38.705 38.460 -0.978 0.000 1.194 176 Y HN 0.410 nan 8.280 nan 0.000 0.585 177 E N -0.657 119.477 120.200 -0.110 0.000 2.378 177 E HA 0.196 4.545 4.350 -0.002 0.000 0.200 177 E C -0.325 176.450 176.600 0.291 0.000 0.882 177 E CA 0.375 56.833 56.400 0.097 0.000 1.061 177 E CB 0.590 30.309 29.700 0.033 0.000 1.049 177 E HN -0.016 nan 8.360 nan 0.000 0.494 178 V N 4.509 124.573 119.914 0.249 0.000 2.470 178 V HA 0.204 4.323 4.120 -0.002 0.000 0.276 178 V C -2.294 173.947 176.094 0.246 0.000 1.040 178 V CA -1.308 61.108 62.300 0.195 0.000 1.008 178 V CB 0.699 32.596 31.823 0.123 0.000 0.990 178 V HN 0.205 nan 8.190 nan 0.000 0.477 179 P HA 0.179 nan 4.420 nan 0.000 0.274 179 P C -1.256 175.969 177.300 -0.125 0.000 1.231 179 P CA -0.168 62.727 63.100 -0.342 0.000 0.790 179 P CB 0.361 31.618 31.700 -0.738 0.000 0.951 180 Y N 3.569 123.742 120.300 -0.211 0.000 2.328 180 Y HA 0.602 5.151 4.550 -0.002 0.000 0.333 180 Y C -1.149 174.717 175.900 -0.056 0.000 0.958 180 Y CA -0.824 57.241 58.100 -0.058 0.000 1.167 180 Y CB 0.495 38.989 38.460 0.056 0.000 1.151 180 Y HN 0.204 nan 8.280 nan 0.000 0.470 181 I N 9.663 129.813 120.570 -0.701 0.000 2.500 181 I HA 0.332 4.501 4.170 -0.002 0.000 0.286 181 I C -2.497 173.153 176.117 -0.778 0.000 1.063 181 I CA -2.234 58.617 61.300 -0.749 0.000 1.062 181 I CB 2.432 40.040 38.000 -0.654 0.000 1.223 181 I HN 0.458 nan 8.210 nan 0.000 0.435 182 P HA -0.034 nan 4.420 nan 0.000 0.268 182 P C -0.686 176.493 177.300 -0.201 0.000 1.205 182 P CA -0.225 62.657 63.100 -0.363 0.000 0.771 182 P CB 0.758 32.377 31.700 -0.135 0.000 0.858 183 N N 4.044 122.686 118.700 -0.096 0.000 2.466 183 N HA 0.072 4.810 4.740 -0.002 0.000 0.263 183 N C -0.399 175.112 175.510 0.001 0.000 1.178 183 N CA 0.002 53.016 53.050 -0.060 0.000 0.983 183 N CB -0.528 37.941 38.487 -0.029 0.000 1.331 183 N HN 0.209 nan 8.380 nan 0.000 0.500 184 I N 1.514 122.104 120.570 0.034 0.000 2.566 184 I HA 0.185 4.353 4.170 -0.002 0.000 0.303 184 I C 0.897 177.085 176.117 0.118 0.000 0.983 184 I CA -0.933 60.438 61.300 0.119 0.000 1.235 184 I CB 0.823 38.988 38.000 0.275 0.000 1.386 184 I HN 0.339 nan 8.210 nan 0.000 0.494 185 K N 3.050 123.513 120.400 0.104 0.000 2.472 185 K HA 0.217 4.536 4.320 -0.002 0.000 0.280 185 K C 0.972 177.656 176.600 0.140 0.000 1.028 185 K CA 1.235 57.569 56.287 0.079 0.000 1.045 185 K CB -0.289 32.231 32.500 0.033 0.000 0.902 185 K HN 0.851 nan 8.250 nan 0.000 0.478 186 G N 3.380 112.238 108.800 0.097 0.000 2.184 186 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.264 186 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.264 186 G C 0.549 175.504 174.900 0.091 0.000 0.975 186 G CA 0.456 45.629 45.100 0.122 0.000 0.642 186 G HN 0.615 nan 8.290 nan 0.000 0.536 187 L N 1.068 122.280 121.223 -0.018 0.000 2.027 187 L HA 0.111 4.450 4.340 -0.002 0.000 0.206 187 L C 2.240 178.987 176.870 -0.205 0.000 1.074 187 L CA 2.965 57.579 54.840 -0.376 0.000 0.745 187 L CB -0.566 41.256 42.059 -0.395 0.000 0.898 187 L HN 0.263 nan 8.230 nan 0.000 0.433 188 D N -0.336 120.000 120.400 -0.108 0.000 2.106 188 D HA -0.287 4.351 4.640 -0.002 0.000 0.191 188 D C 2.054 178.332 176.300 -0.037 0.000 0.997 188 D CA 1.773 55.728 54.000 -0.076 0.000 0.834 188 D CB -0.016 40.753 40.800 -0.052 0.000 0.956 188 D HN 0.603 nan 8.370 nan 0.000 0.448 189 E N -1.347 118.853 120.200 0.000 0.000 2.077 189 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 189 E C 2.231 178.858 176.600 0.045 0.000 0.989 189 E CA 0.606 57.020 56.400 0.023 0.000 0.800 189 E CB -0.283 29.444 29.700 0.046 0.000 0.746 189 E HN 0.394 nan 8.360 nan 0.000 0.452 190 Y N 0.606 120.863 120.300 -0.072 0.000 2.207 190 Y HA -0.242 4.307 4.550 -0.002 0.000 0.287 190 Y C 1.990 177.836 175.900 -0.091 0.000 1.156 190 Y CA 1.773 59.835 58.100 -0.063 0.000 1.182 190 Y CB -0.314 38.088 38.460 -0.098 0.000 0.979 190 Y HN 0.109 nan 8.280 nan 0.000 0.521 191 A N 0.246 123.059 122.820 -0.012 0.000 1.873 191 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 191 A C 2.178 179.709 177.584 -0.089 0.000 1.186 191 A CA 1.816 53.813 52.037 -0.067 0.000 0.616 191 A CB -0.497 18.464 19.000 -0.066 0.000 0.823 191 A HN 0.495 nan 8.150 nan 0.000 0.442 192 K N -0.211 120.148 120.400 -0.068 0.000 2.211 192 K HA 0.027 4.346 4.320 -0.002 0.000 0.203 192 K C 2.187 178.746 176.600 -0.068 0.000 1.050 192 K CA 0.852 57.104 56.287 -0.057 0.000 0.945 192 K CB -0.261 32.215 32.500 -0.040 0.000 0.732 192 K HN 0.438 nan 8.250 nan 0.000 0.451 193 A N 1.000 123.765 122.820 -0.091 0.000 1.933 193 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 193 A C 1.023 178.541 177.584 -0.110 0.000 1.175 193 A CA 1.044 53.024 52.037 -0.095 0.000 0.628 193 A CB 0.188 19.123 19.000 -0.109 0.000 0.814 193 A HN 0.067 nan 8.150 nan 0.000 0.444 194 V N -0.158 119.665 119.914 -0.151 0.000 2.380 194 V HA 0.205 4.323 4.120 -0.002 0.000 0.268 194 V C -1.943 174.096 176.094 -0.091 0.000 1.008 194 V CA -0.918 61.309 62.300 -0.123 0.000 0.823 194 V CB 1.246 32.971 31.823 -0.163 0.000 1.053 194 V HN 0.141 nan 8.190 nan 0.000 0.446 195 P HA -0.249 nan 4.420 nan 0.000 0.229 195 P C 1.308 178.602 177.300 -0.011 0.000 1.152 195 P CA 2.202 65.282 63.100 -0.032 0.000 0.915 195 P CB 0.274 31.959 31.700 -0.024 0.000 0.784 196 G N -2.449 106.350 108.800 -0.002 0.000 3.774 196 G HA2 0.129 4.088 3.960 -0.002 0.000 0.287 196 G HA3 0.129 4.088 3.960 -0.002 0.000 0.287 196 G C 1.009 175.946 174.900 0.062 0.000 1.030 196 G CA 0.467 45.588 45.100 0.035 0.000 0.824 196 G HN 0.327 nan 8.290 nan 0.000 0.518 197 S N -0.677 115.038 115.700 0.025 0.000 2.461 197 S HA 0.138 4.607 4.470 -0.002 0.000 0.228 197 S C 0.593 175.279 174.600 0.143 0.000 1.005 197 S CA 0.196 58.424 58.200 0.047 0.000 0.942 197 S CB 0.321 63.458 63.200 -0.105 0.000 0.776 197 S HN -0.012 nan 8.310 nan 0.000 0.514 198 V N 2.523 122.511 119.914 0.125 0.000 2.376 198 V HA 0.531 4.650 4.120 -0.002 0.000 0.287 198 V C -0.407 175.785 176.094 0.163 0.000 1.015 198 V CA -0.676 61.731 62.300 0.180 0.000 0.834 198 V CB 1.279 33.182 31.823 0.133 0.000 1.001 198 V HN 0.379 nan 8.190 nan 0.000 0.428 199 L N 3.209 124.558 121.223 0.211 0.000 2.267 199 L HA 0.746 5.084 4.340 -0.002 0.000 0.264 199 L C -0.644 176.383 176.870 0.262 0.000 1.021 199 L CA -0.979 53.987 54.840 0.212 0.000 0.861 199 L CB 1.989 44.186 42.059 0.231 0.000 1.443 199 L HN 0.690 nan 8.230 nan 0.000 0.475 200 H N -1.775 117.367 119.070 0.120 0.000 2.946 200 H HA 0.213 4.768 4.556 -0.002 0.000 0.365 200 H C 0.509 175.892 175.328 0.091 0.000 1.197 200 H CA -0.021 56.079 56.048 0.086 0.000 1.131 200 H CB 1.875 31.646 29.762 0.015 0.000 1.849 200 H HN 0.549 nan 8.280 nan 0.000 0.555 201 S N 0.537 115.934 115.700 -0.506 0.000 2.399 201 S HA -0.203 4.266 4.470 -0.002 0.000 0.231 201 S C 1.857 176.542 174.600 0.141 0.000 1.022 201 S CA 1.282 59.370 58.200 -0.186 0.000 0.983 201 S CB -0.774 62.259 63.200 -0.277 0.000 0.803 201 S HN 0.626 nan 8.310 nan 0.000 0.480 202 S N 1.676 117.552 115.700 0.293 0.000 2.500 202 S HA 0.120 4.588 4.470 -0.002 0.000 0.239 202 S C 1.551 176.335 174.600 0.307 0.000 0.989 202 S CA 0.796 59.248 58.200 0.420 0.000 0.951 202 S CB -0.734 62.799 63.200 0.555 0.000 0.759 202 S HN 0.602 nan 8.310 nan 0.000 0.523 203 L N -0.751 120.646 121.223 0.290 0.000 2.556 203 L HA 0.422 4.761 4.340 -0.002 0.000 0.226 203 L C 0.761 177.800 176.870 0.281 0.000 1.089 203 L CA -0.351 54.633 54.840 0.240 0.000 0.864 203 L CB -0.243 41.947 42.059 0.218 0.000 1.067 203 L HN 0.271 nan 8.230 nan 0.000 0.477 204 F N 1.526 121.580 119.950 0.173 0.000 2.602 204 F HA 0.025 4.551 4.527 -0.002 0.000 0.367 204 F C 1.170 177.112 175.800 0.236 0.000 1.126 204 F CA 0.625 58.736 58.000 0.185 0.000 1.321 204 F CB 0.347 39.380 39.000 0.054 0.000 1.094 204 F HN -0.078 nan 8.300 nan 0.000 0.594 205 R N 2.515 122.685 120.500 -0.551 0.000 4.379 205 R HA 0.155 4.494 4.340 -0.002 0.000 0.112 205 R C -0.720 175.279 176.300 -0.502 0.000 0.659 205 R CA -0.001 55.918 56.100 -0.302 0.000 1.167 205 R CB 0.029 30.307 30.300 -0.037 0.000 1.572 205 R HN 0.615 nan 8.270 nan 0.000 0.426 206 E N 3.114 123.083 120.200 -0.384 0.000 2.176 206 E HA 0.263 4.612 4.350 -0.002 0.000 0.267 206 E C -2.004 174.552 176.600 -0.074 0.000 0.893 206 E CA -1.796 54.475 56.400 -0.215 0.000 0.761 206 E CB 2.560 32.217 29.700 -0.072 0.000 1.133 206 E HN -0.002 nan 8.360 nan 0.000 0.409 207 P HA -0.113 nan 4.420 nan 0.000 0.225 207 P C 0.469 177.970 177.300 0.334 0.000 1.156 207 P CA 0.881 64.279 63.100 0.497 0.000 0.787 207 P CB 0.466 32.428 31.700 0.436 0.000 0.802 208 E N 0.052 120.327 120.200 0.125 0.000 2.331 208 E HA -0.138 4.211 4.350 -0.002 0.000 0.199 208 E C 1.820 178.397 176.600 -0.039 0.000 1.008 208 E CA 0.417 56.851 56.400 0.056 0.000 0.843 208 E CB -1.110 28.604 29.700 0.023 0.000 0.761 208 E HN 0.189 nan 8.360 nan 0.000 0.507 209 L N -0.563 120.542 121.223 -0.196 0.000 2.201 209 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 209 L C 0.989 177.539 176.870 -0.533 0.000 1.105 209 L CA 1.534 56.102 54.840 -0.453 0.000 0.775 209 L CB -0.163 41.444 42.059 -0.753 0.000 0.913 209 L HN 0.036 nan 8.230 nan 0.000 0.440 210 F N -0.419 119.585 119.950 0.091 0.000 2.692 210 F HA 0.247 4.772 4.527 -0.002 0.000 0.303 210 F C 0.911 176.753 175.800 0.070 0.000 1.114 210 F CA -0.597 57.455 58.000 0.086 0.000 1.361 210 F CB -1.116 37.946 39.000 0.103 0.000 1.063 210 F HN -0.096 nan 8.300 nan 0.000 0.550 211 V N -0.590 119.404 119.914 0.134 0.000 2.599 211 V HA 0.530 4.648 4.120 -0.002 0.000 0.300 211 V C 1.185 177.333 176.094 0.089 0.000 1.034 211 V CA -0.027 62.337 62.300 0.107 0.000 1.115 211 V CB 0.358 32.218 31.823 0.060 0.000 0.934 211 V HN 0.621 nan 8.190 nan 0.000 0.485 212 G N 2.566 111.420 108.800 0.091 0.000 2.212 212 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.266 212 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.266 212 G C 0.084 175.040 174.900 0.094 0.000 0.978 212 G CA 0.535 45.680 45.100 0.075 0.000 0.632 212 G HN 0.934 nan 8.290 nan 0.000 0.537 213 E N 0.515 120.794 120.200 0.131 0.000 2.313 213 E HA 0.477 4.825 4.350 -0.002 0.000 0.272 213 E C -0.236 176.456 176.600 0.153 0.000 1.038 213 E CA -0.109 56.380 56.400 0.148 0.000 0.863 213 E CB 1.470 31.291 29.700 0.201 0.000 1.060 213 E HN 0.106 nan 8.360 nan 0.000 0.402 214 S N 1.869 117.655 115.700 0.143 0.000 2.430 214 S HA 0.291 4.759 4.470 -0.002 0.000 0.289 214 S C -0.541 174.153 174.600 0.157 0.000 1.143 214 S CA -0.662 57.632 58.200 0.157 0.000 1.067 214 S CB 0.228 63.522 63.200 0.156 0.000 0.964 214 S HN 0.279 nan 8.310 nan 0.000 0.485 215 V N 5.820 125.819 119.914 0.141 0.000 2.715 215 V HA 0.601 4.720 4.120 -0.002 0.000 0.310 215 V C -0.534 175.618 176.094 0.098 0.000 1.054 215 V CA -0.989 61.361 62.300 0.083 0.000 0.928 215 V CB 1.684 33.484 31.823 -0.037 0.000 1.007 215 V HN 0.772 nan 8.190 nan 0.000 0.437 216 L N 4.906 126.152 121.223 0.038 0.000 2.318 216 L HA 0.635 4.973 4.340 -0.002 0.000 0.277 216 L C -0.586 176.224 176.870 -0.099 0.000 1.008 216 L CA 0.014 54.856 54.840 0.004 0.000 0.846 216 L CB 1.468 43.504 42.059 -0.038 0.000 1.220 216 L HN 0.442 nan 8.230 nan 0.000 0.423 217 V N 5.594 125.427 119.914 -0.135 0.000 2.461 217 V HA 0.368 4.486 4.120 -0.002 0.000 0.275 217 V C -0.088 175.873 176.094 -0.221 0.000 1.047 217 V CA -0.391 61.784 62.300 -0.208 0.000 0.955 217 V CB 1.550 33.234 31.823 -0.231 0.000 0.988 217 V HN 0.587 nan 8.190 nan 0.000 0.471 218 V N 5.900 125.635 119.914 -0.298 0.000 2.357 218 V HA 1.008 5.127 4.120 -0.002 0.000 0.284 218 V C 0.100 176.066 176.094 -0.212 0.000 1.018 218 V CA 0.774 62.884 62.300 -0.317 0.000 0.841 218 V CB 0.593 32.054 31.823 -0.604 0.000 0.991 218 V HN 1.338 nan 8.190 nan 0.000 0.437 219 G N 4.074 112.791 108.800 -0.138 0.000 2.317 219 G HA2 0.411 4.370 3.960 -0.002 0.000 0.445 219 G HA3 0.411 4.370 3.960 -0.002 0.000 0.445 219 G C 0.053 174.899 174.900 -0.091 0.000 1.486 219 G CA -0.185 44.867 45.100 -0.079 0.000 0.991 219 G HN 1.459 nan 8.290 nan 0.000 0.660 220 G N -0.780 107.980 108.800 -0.066 0.000 3.528 220 G HA2 0.711 4.670 3.960 -0.002 0.000 0.266 220 G HA3 0.711 4.670 3.960 -0.002 0.000 0.266 220 G C 0.754 175.594 174.900 -0.100 0.000 1.004 220 G CA 1.383 46.430 45.100 -0.089 0.000 0.853 220 G HN 1.719 nan 8.290 nan 0.000 0.501 221 A N 0.680 123.456 122.820 -0.073 0.000 2.267 221 A HA 0.581 4.899 4.320 -0.002 0.000 0.271 221 A C 2.156 179.665 177.584 -0.124 0.000 1.131 221 A CA 0.700 52.692 52.037 -0.075 0.000 0.818 221 A CB 0.268 19.276 19.000 0.014 0.000 1.118 221 A HN 0.767 nan 8.150 nan 0.000 0.501 222 S N -0.143 115.472 115.700 -0.141 0.000 2.383 222 S HA -0.218 4.250 4.470 -0.002 0.000 0.229 222 S C 1.873 176.425 174.600 -0.079 0.000 1.030 222 S CA 2.088 60.196 58.200 -0.152 0.000 1.002 222 S CB -1.143 61.997 63.200 -0.100 0.000 0.829 222 S HN 1.362 nan 8.310 nan 0.000 0.467 223 S N 2.836 118.512 115.700 -0.040 0.000 2.382 223 S HA 0.112 4.581 4.470 -0.002 0.000 0.228 223 S C 2.136 176.644 174.600 -0.154 0.000 1.027 223 S CA 0.833 59.002 58.200 -0.051 0.000 0.991 223 S CB -1.049 62.143 63.200 -0.014 0.000 0.823 223 S HN 0.842 nan 8.310 nan 0.000 0.469 224 A N 3.067 125.792 122.820 -0.158 0.000 1.898 224 A HA -0.066 4.252 4.320 -0.002 0.000 0.216 224 A C 2.174 179.612 177.584 -0.243 0.000 1.181 224 A CA 1.419 53.331 52.037 -0.207 0.000 0.620 224 A CB -0.781 18.118 19.000 -0.167 0.000 0.819 224 A HN 0.538 nan 8.150 nan 0.000 0.442 225 N N 0.599 119.169 118.700 -0.216 0.000 2.166 225 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 225 N C 1.015 176.343 175.510 -0.304 0.000 1.019 225 N CA 1.518 54.429 53.050 -0.232 0.000 0.856 225 N CB -0.403 37.965 38.487 -0.198 0.000 0.993 225 N HN 0.441 nan 8.380 nan 0.000 0.426 226 D N 0.963 121.166 120.400 -0.327 0.000 2.117 226 D HA -0.105 4.534 4.640 -0.002 0.000 0.198 226 D C 2.081 177.881 176.300 -0.833 0.000 0.982 226 D CA 0.373 54.053 54.000 -0.532 0.000 0.828 226 D CB -0.320 40.297 40.800 -0.305 0.000 0.967 226 D HN 0.108 nan 8.370 nan 0.000 0.464 227 L N 0.844 121.709 121.223 -0.597 0.000 2.046 227 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 227 L C 2.264 178.823 176.870 -0.517 0.000 1.077 227 L CA 1.259 55.705 54.840 -0.657 0.000 0.747 227 L CB -0.514 41.167 42.059 -0.629 0.000 0.896 227 L HN -0.136 nan 8.230 nan 0.000 0.432 228 V N -0.151 119.518 119.914 -0.409 0.000 2.287 228 V HA -0.319 3.799 4.120 -0.002 0.000 0.248 228 V C 2.752 178.681 176.094 -0.276 0.000 1.053 228 V CA 2.154 64.265 62.300 -0.315 0.000 1.027 228 V CB -0.647 31.018 31.823 -0.265 0.000 0.646 228 V HN 0.458 nan 8.190 nan 0.000 0.447 229 R N -0.887 119.424 120.500 -0.315 0.000 2.073 229 R HA -0.139 4.199 4.340 -0.002 0.000 0.234 229 R C 2.240 178.478 176.300 -0.103 0.000 1.134 229 R CA 1.876 57.844 56.100 -0.221 0.000 0.952 229 R CB -0.478 29.669 30.300 -0.254 0.000 0.850 229 R HN 0.685 nan 8.270 nan 0.000 0.433 230 H N -0.031 118.946 119.070 -0.154 0.000 2.421 230 H HA -0.068 4.487 4.556 -0.002 0.000 0.298 230 H C 1.984 177.277 175.328 -0.058 0.000 1.087 230 H CA 0.828 56.819 56.048 -0.094 0.000 1.330 230 H CB 0.082 29.754 29.762 -0.150 0.000 1.388 230 H HN 0.128 nan 8.280 nan 0.000 0.526 231 L N -0.228 120.969 121.223 -0.044 0.000 2.341 231 L HA -0.065 4.273 4.340 -0.002 0.000 0.214 231 L C 2.261 179.140 176.870 0.016 0.000 1.115 231 L CA 0.457 55.274 54.840 -0.038 0.000 0.820 231 L CB -0.176 41.761 42.059 -0.202 0.000 0.944 231 L HN 0.248 nan 8.230 nan 0.000 0.452 232 T N 0.881 115.424 114.554 -0.020 0.000 2.699 232 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 232 T C -0.604 174.204 174.700 0.180 0.000 1.036 232 T CA 1.603 63.714 62.100 0.018 0.000 1.147 232 T CB -1.010 67.831 68.868 -0.045 0.000 0.862 232 T HN 0.314 nan 8.240 nan 0.000 0.446 233 P HA 0.135 nan 4.420 nan 0.000 0.245 233 P C 1.053 178.419 177.300 0.109 0.000 1.212 233 P CA 0.610 63.781 63.100 0.119 0.000 0.774 233 P CB -0.072 31.683 31.700 0.090 0.000 0.999 234 V N -3.814 116.182 119.914 0.137 0.000 3.029 234 V HA 0.500 4.618 4.120 -0.002 0.000 0.230 234 V C 1.185 177.369 176.094 0.149 0.000 1.254 234 V CA 0.264 62.645 62.300 0.135 0.000 1.276 234 V CB -1.178 30.747 31.823 0.171 0.000 1.080 234 V HN 0.008 nan 8.190 nan 0.000 0.495 235 A N 1.737 124.661 122.820 0.173 0.000 2.466 235 A HA 0.287 4.606 4.320 -0.002 0.000 0.238 235 A C 0.460 178.158 177.584 0.190 0.000 1.074 235 A CA 0.208 52.347 52.037 0.170 0.000 0.774 235 A CB -0.107 18.961 19.000 0.114 0.000 1.015 235 A HN 0.633 nan 8.150 nan 0.000 0.498 236 K N 1.024 121.517 120.400 0.155 0.000 2.448 236 K HA 0.042 4.360 4.320 -0.002 0.000 0.278 236 K C -0.682 176.048 176.600 0.217 0.000 1.009 236 K CA 0.026 56.402 56.287 0.148 0.000 0.995 236 K CB 0.076 32.642 32.500 0.110 0.000 0.917 236 K HN 0.815 nan 8.250 nan 0.000 0.481 237 H N 3.834 122.890 119.070 -0.024 0.000 2.582 237 H HA 0.261 4.815 4.556 -0.002 0.000 0.345 237 H C -1.887 173.391 175.328 -0.083 0.000 1.104 237 H CA -1.763 54.243 56.048 -0.071 0.000 1.390 237 H CB 0.800 30.524 29.762 -0.064 0.000 1.461 237 H HN 0.568 nan 8.280 nan 0.000 0.551 238 P HA 0.312 nan 4.420 nan 0.000 0.283 238 P C -0.358 176.649 177.300 -0.488 0.000 1.278 238 P CA -0.582 62.300 63.100 -0.363 0.000 0.834 238 P CB 1.859 33.290 31.700 -0.448 0.000 1.150 239 I N 1.049 121.330 120.570 -0.482 0.000 2.428 239 I HA 0.179 4.348 4.170 -0.002 0.000 0.289 239 I C -0.010 175.835 176.117 -0.454 0.000 1.019 239 I CA -0.587 60.502 61.300 -0.351 0.000 1.351 239 I CB 0.281 38.111 38.000 -0.283 0.000 1.412 239 I HN 0.269 nan 8.210 nan 0.000 0.513 240 Y N 4.574 124.795 120.300 -0.132 0.000 2.342 240 Y HA 0.416 4.965 4.550 -0.002 0.000 0.334 240 Y C 0.185 175.993 175.900 -0.154 0.000 1.067 240 Y CA -0.432 57.589 58.100 -0.131 0.000 1.128 240 Y CB 1.187 39.579 38.460 -0.114 0.000 1.200 240 Y HN 0.454 nan 8.280 nan 0.000 0.464 241 Q N 1.853 121.642 119.800 -0.018 0.000 2.292 241 Q HA 0.381 4.720 4.340 -0.002 0.000 0.270 241 Q C -1.290 174.667 176.000 -0.072 0.000 1.024 241 Q CA -0.586 55.166 55.803 -0.084 0.000 0.768 241 Q CB 1.628 30.290 28.738 -0.126 0.000 1.250 241 Q HN 0.667 nan 8.270 nan 0.000 0.447 242 S N 5.704 121.344 115.700 -0.100 0.000 2.399 242 S HA 0.389 4.857 4.470 -0.002 0.000 0.301 242 S C -0.482 174.062 174.600 -0.093 0.000 1.093 242 S CA -0.617 57.522 58.200 -0.101 0.000 1.077 242 S CB 0.082 63.198 63.200 -0.139 0.000 0.980 242 S HN 0.566 nan 8.310 nan 0.000 0.494 243 L N 5.541 126.720 121.223 -0.074 0.000 2.334 243 L HA 0.399 4.738 4.340 -0.002 0.000 0.275 243 L C 1.168 178.011 176.870 -0.045 0.000 1.036 243 L CA -0.405 54.398 54.840 -0.062 0.000 0.807 243 L CB 1.188 43.209 42.059 -0.063 0.000 1.231 243 L HN 0.584 nan 8.230 nan 0.000 0.438 244 L N 2.754 123.959 121.223 -0.029 0.000 1.990 244 L HA -0.137 4.201 4.340 -0.002 0.000 0.213 244 L C 2.055 178.913 176.870 -0.021 0.000 1.072 244 L CA 2.167 56.999 54.840 -0.015 0.000 0.755 244 L CB -0.921 41.139 42.059 0.001 0.000 0.889 244 L HN 0.870 nan 8.230 nan 0.000 0.432 245 G N -1.996 106.789 108.800 -0.026 0.000 3.284 245 G HA2 0.453 4.412 3.960 -0.002 0.000 0.236 245 G HA3 0.453 4.412 3.960 -0.002 0.000 0.236 245 G C 0.719 175.599 174.900 -0.033 0.000 1.158 245 G CA 0.367 45.451 45.100 -0.027 0.000 0.774 245 G HN 0.698 nan 8.290 nan 0.000 0.545 246 G N -1.512 107.265 108.800 -0.039 0.000 2.796 246 G HA2 0.418 4.377 3.960 -0.002 0.000 0.571 246 G HA3 0.418 4.377 3.960 -0.002 0.000 0.571 246 G C 0.198 175.070 174.900 -0.048 0.000 1.370 246 G CA -0.391 44.683 45.100 -0.043 0.000 0.856 246 G HN 1.249 nan 8.290 nan 0.000 0.538 247 G N -2.150 106.620 108.800 -0.050 0.000 2.949 247 G HA2 0.636 4.595 3.960 -0.002 0.000 0.285 247 G HA3 0.636 4.595 3.960 -0.002 0.000 0.285 247 G C -0.125 174.744 174.900 -0.052 0.000 1.395 247 G CA 0.560 45.627 45.100 -0.056 0.000 0.901 247 G HN 0.542 nan 8.290 nan 0.000 0.519 248 D N -0.557 119.810 120.400 -0.055 0.000 2.379 248 D HA 0.129 4.767 4.640 -0.002 0.000 0.208 248 D C 0.599 176.865 176.300 -0.055 0.000 1.065 248 D CA 0.382 54.351 54.000 -0.050 0.000 0.848 248 D CB 0.894 41.666 40.800 -0.047 0.000 0.949 248 D HN 0.195 nan 8.370 nan 0.000 0.509 249 I N 2.420 122.950 120.570 -0.067 0.000 2.307 249 I HA 0.131 4.299 4.170 -0.002 0.000 0.289 249 I C -0.301 175.767 176.117 -0.082 0.000 1.021 249 I CA -0.340 60.914 61.300 -0.076 0.000 1.224 249 I CB 0.837 38.782 38.000 -0.091 0.000 1.376 249 I HN -0.332 nan 8.210 nan 0.000 0.470 250 Q N 7.560 127.315 119.800 -0.075 0.000 2.786 250 Q HA 0.381 4.720 4.340 -0.002 0.000 0.240 250 Q C -1.300 174.653 176.000 -0.077 0.000 0.928 250 Q CA -0.536 55.220 55.803 -0.078 0.000 0.721 250 Q CB 1.444 30.149 28.738 -0.054 0.000 1.318 250 Q HN 0.786 nan 8.270 nan 0.000 0.474 251 N N -0.310 118.330 118.700 -0.100 0.000 3.283 251 N HA 0.200 4.938 4.740 -0.002 0.000 0.338 251 N C 0.503 175.952 175.510 -0.103 0.000 1.517 251 N CA -0.568 52.430 53.050 -0.085 0.000 0.733 251 N CB 1.181 39.621 38.487 -0.077 0.000 1.797 251 N HN 0.160 nan 8.380 nan 0.000 0.637 252 E N 0.333 120.491 120.200 -0.069 0.000 2.204 252 E HA -0.124 4.224 4.350 -0.002 0.000 0.194 252 E C 1.222 177.769 176.600 -0.087 0.000 0.989 252 E CA 1.749 58.122 56.400 -0.045 0.000 0.824 252 E CB -0.011 29.697 29.700 0.013 0.000 0.756 252 E HN 0.636 nan 8.360 nan 0.000 0.477 253 S N -0.616 114.978 115.700 -0.176 0.000 2.497 253 S HA 0.149 4.618 4.470 -0.002 0.000 0.218 253 S C 0.569 174.890 174.600 -0.465 0.000 1.023 253 S CA -0.485 57.434 58.200 -0.468 0.000 0.913 253 S CB 0.425 63.384 63.200 -0.401 0.000 0.800 253 S HN 0.112 nan 8.310 nan 0.000 0.505 254 L N 2.134 123.168 121.223 -0.315 0.000 2.438 254 L HA 0.590 4.929 4.340 -0.002 0.000 0.270 254 L C -1.726 174.986 176.870 -0.264 0.000 0.972 254 L CA -0.295 54.365 54.840 -0.300 0.000 0.831 254 L CB 2.119 44.041 42.059 -0.230 0.000 1.273 254 L HN 0.005 nan 8.230 nan 0.000 0.405 255 Q N 4.682 124.290 119.800 -0.321 0.000 2.454 255 Q HA 0.379 4.718 4.340 -0.002 0.000 0.255 255 Q C -1.149 174.787 176.000 -0.107 0.000 1.034 255 Q CA -0.247 55.423 55.803 -0.222 0.000 0.736 255 Q CB 1.826 30.377 28.738 -0.311 0.000 1.210 255 Q HN 0.663 nan 8.270 nan 0.000 0.500 256 Q N 1.316 121.065 119.800 -0.085 0.000 2.286 256 Q HA 0.451 4.790 4.340 -0.002 0.000 0.257 256 Q C 0.249 176.231 176.000 -0.029 0.000 0.941 256 Q CA -0.318 55.448 55.803 -0.062 0.000 0.912 256 Q CB 1.432 30.124 28.738 -0.076 0.000 1.192 256 Q HN 0.452 nan 8.270 nan 0.000 0.410 257 V N -0.324 119.577 119.914 -0.023 0.000 3.102 257 V HA 0.697 4.816 4.120 -0.002 0.000 0.312 257 V C -2.673 173.392 176.094 -0.049 0.000 1.135 257 V CA -2.651 59.633 62.300 -0.026 0.000 1.022 257 V CB 1.850 33.664 31.823 -0.015 0.000 1.056 257 V HN 0.610 nan 8.190 nan 0.000 0.436 258 P HA 0.175 nan 4.420 nan 0.000 0.282 258 P C -0.332 176.930 177.300 -0.064 0.000 1.286 258 P CA -0.190 62.879 63.100 -0.051 0.000 0.777 258 P CB 0.322 31.996 31.700 -0.043 0.000 1.184 259 E N -0.174 119.996 120.200 -0.051 0.000 2.422 259 E HA 0.134 4.482 4.350 -0.002 0.000 0.260 259 E C -0.196 176.361 176.600 -0.072 0.000 1.108 259 E CA -0.381 55.989 56.400 -0.051 0.000 0.943 259 E CB 0.011 29.699 29.700 -0.019 0.000 0.961 259 E HN 0.272 nan 8.360 nan 0.000 0.443 260 I N 2.518 123.035 120.570 -0.088 0.000 2.441 260 I HA -0.034 4.134 4.170 -0.002 0.000 0.287 260 I C 1.026 177.093 176.117 -0.083 0.000 1.049 260 I CA -0.025 61.186 61.300 -0.148 0.000 1.381 260 I CB 1.134 38.994 38.000 -0.234 0.000 1.409 260 I HN 0.665 nan 8.210 nan 0.000 0.523 261 T N 5.215 119.718 114.554 -0.085 0.000 2.925 261 T HA 0.129 4.477 4.350 -0.002 0.000 0.245 261 T C 0.428 175.099 174.700 -0.048 0.000 1.025 261 T CA 0.810 62.886 62.100 -0.041 0.000 1.149 261 T CB 0.232 69.090 68.868 -0.017 0.000 0.866 261 T HN 0.494 nan 8.240 nan 0.000 0.437 262 K N -0.282 120.065 120.400 -0.087 0.000 2.556 262 K HA 0.494 4.813 4.320 -0.002 0.000 0.274 262 K C -1.933 174.583 176.600 -0.139 0.000 0.966 262 K CA -0.684 55.565 56.287 -0.063 0.000 0.865 262 K CB 1.924 34.347 32.500 -0.128 0.000 1.444 262 K HN -0.036 nan 8.250 nan 0.000 0.433 263 F N 1.105 121.025 119.950 -0.050 0.000 2.444 263 F HA 0.190 4.715 4.527 -0.002 0.000 0.342 263 F C 0.078 175.875 175.800 -0.006 0.000 1.121 263 F CA -0.508 57.418 58.000 -0.123 0.000 0.997 263 F CB 1.353 40.199 39.000 -0.257 0.000 1.130 263 F HN 0.328 nan 8.300 nan 0.000 0.454 264 D N 6.077 126.610 120.400 0.222 0.000 2.428 264 D HA 0.238 4.877 4.640 -0.002 0.000 0.221 264 D C -1.933 174.534 176.300 0.279 0.000 1.123 264 D CA -2.164 51.966 54.000 0.216 0.000 0.869 264 D CB 1.779 42.730 40.800 0.251 0.000 1.032 264 D HN 0.178 nan 8.370 nan 0.000 0.506 265 P HA -0.141 nan 4.420 nan 0.000 0.215 265 P C 1.456 178.854 177.300 0.163 0.000 1.153 265 P CA 1.540 64.785 63.100 0.242 0.000 0.853 265 P CB 0.115 31.908 31.700 0.154 0.000 0.788 266 T N -3.623 111.005 114.554 0.124 0.000 2.857 266 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 266 T C 1.632 176.389 174.700 0.095 0.000 1.048 266 T CA 1.972 64.125 62.100 0.088 0.000 1.139 266 T CB -1.564 67.344 68.868 0.066 0.000 0.874 266 T HN 0.194 nan 8.240 nan 0.000 0.455 267 T N -1.516 113.112 114.554 0.123 0.000 3.069 267 T HA 0.327 4.675 4.350 -0.002 0.000 0.252 267 T C 0.797 175.581 174.700 0.141 0.000 1.053 267 T CA -0.489 61.678 62.100 0.111 0.000 0.964 267 T CB -0.315 68.614 68.868 0.102 0.000 1.005 267 T HN 0.415 nan 8.240 nan 0.000 0.532 268 R N 1.257 121.892 120.500 0.224 0.000 3.525 268 R HA -0.124 4.214 4.340 -0.002 0.000 0.276 268 R C -0.929 175.552 176.300 0.300 0.000 1.116 268 R CA 0.695 57.021 56.100 0.376 0.000 0.745 268 R CB -2.128 28.316 30.300 0.239 0.000 1.185 268 R HN 0.686 nan 8.270 nan 0.000 0.454 269 E N 0.301 120.607 120.200 0.178 0.000 2.222 269 E HA 0.513 4.862 4.350 -0.002 0.000 0.272 269 E C 0.094 176.645 176.600 -0.082 0.000 0.982 269 E CA -0.771 55.632 56.400 0.005 0.000 0.842 269 E CB 1.364 31.026 29.700 -0.063 0.000 1.144 269 E HN 0.141 nan 8.360 nan 0.000 0.397 270 I N 2.890 123.298 120.570 -0.270 0.000 2.382 270 I HA 0.222 4.391 4.170 -0.002 0.000 0.285 270 I C -1.007 174.884 176.117 -0.376 0.000 1.007 270 I CA -0.741 60.300 61.300 -0.431 0.000 1.142 270 I CB 0.489 38.160 38.000 -0.548 0.000 1.289 270 I HN 0.388 nan 8.210 nan 0.000 0.453 271 Y N 6.420 126.516 120.300 -0.340 0.000 2.304 271 Y HA 0.485 5.033 4.550 -0.002 0.000 0.328 271 Y C 0.095 175.854 175.900 -0.236 0.000 1.123 271 Y CA -0.195 57.767 58.100 -0.230 0.000 1.218 271 Y CB 0.903 39.265 38.460 -0.164 0.000 1.207 271 Y HN 0.352 nan 8.280 nan 0.000 0.495 272 L N 3.159 124.337 121.223 -0.076 0.000 2.342 272 L HA 0.444 4.783 4.340 -0.002 0.000 0.271 272 L C -0.136 176.713 176.870 -0.035 0.000 1.008 272 L CA -1.359 53.430 54.840 -0.086 0.000 0.818 272 L CB 1.692 43.677 42.059 -0.122 0.000 1.296 272 L HN 0.476 nan 8.230 nan 0.000 0.427 273 K N 1.360 121.739 120.400 -0.035 0.000 2.453 273 K HA 0.234 4.552 4.320 -0.002 0.000 0.280 273 K C 0.817 177.405 176.600 -0.020 0.000 1.045 273 K CA 1.194 57.469 56.287 -0.019 0.000 1.059 273 K CB 0.088 32.576 32.500 -0.020 0.000 0.901 273 K HN 0.847 nan 8.250 nan 0.000 0.475 274 G N 2.381 111.175 108.800 -0.010 0.000 2.192 274 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.193 274 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.193 274 G C 0.695 175.588 174.900 -0.012 0.000 0.999 274 G CA -0.100 44.992 45.100 -0.013 0.000 0.659 274 G HN 1.362 nan 8.290 nan 0.000 0.503 275 G N -0.438 108.361 108.800 -0.002 0.000 2.254 275 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.225 275 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.225 275 G C 0.454 175.328 174.900 -0.045 0.000 1.003 275 G CA 0.844 45.943 45.100 -0.000 0.000 0.622 275 G HN 1.577 nan 8.290 nan 0.000 0.507 276 K N 1.015 121.374 120.400 -0.068 0.000 2.448 276 K HA 0.536 4.854 4.320 -0.002 0.000 0.278 276 K C -0.190 176.290 176.600 -0.199 0.000 1.009 276 K CA 0.407 56.626 56.287 -0.113 0.000 0.995 276 K CB 1.154 33.599 32.500 -0.093 0.000 0.917 276 K HN 0.899 nan 8.250 nan 0.000 0.481 277 V N 6.709 126.463 119.914 -0.266 0.000 2.623 277 V HA 0.466 4.585 4.120 -0.002 0.000 0.304 277 V C -1.266 174.616 176.094 -0.354 0.000 1.054 277 V CA -0.848 61.197 62.300 -0.425 0.000 0.882 277 V CB 1.276 32.716 31.823 -0.638 0.000 1.002 277 V HN 0.739 nan 8.190 nan 0.000 0.424 278 L N 6.142 127.136 121.223 -0.381 0.000 2.334 278 L HA 0.865 5.203 4.340 -0.002 0.000 0.275 278 L C 0.115 176.818 176.870 -0.279 0.000 1.036 278 L CA -0.207 54.408 54.840 -0.375 0.000 0.807 278 L CB 2.107 43.873 42.059 -0.488 0.000 1.231 278 L HN 0.860 nan 8.230 nan 0.000 0.438 279 S N -0.094 115.479 115.700 -0.210 0.000 2.607 279 S HA 0.478 4.946 4.470 -0.002 0.000 0.273 279 S C -0.434 174.133 174.600 -0.056 0.000 1.148 279 S CA -0.922 57.217 58.200 -0.101 0.000 0.833 279 S CB 1.804 64.956 63.200 -0.080 0.000 1.130 279 S HN 0.685 nan 8.310 nan 0.000 0.470 280 N N -0.085 118.621 118.700 0.010 0.000 2.754 280 N HA -0.109 4.630 4.740 -0.002 0.000 0.248 280 N C -0.924 174.615 175.510 0.047 0.000 1.093 280 N CA 0.606 53.675 53.050 0.033 0.000 0.699 280 N CB -1.226 37.274 38.487 0.023 0.000 1.016 280 N HN 0.670 nan 8.380 nan 0.000 0.552 281 I N 1.266 121.876 120.570 0.066 0.000 2.322 281 I HA 0.083 4.251 4.170 -0.002 0.000 0.292 281 I C 1.556 177.756 176.117 0.139 0.000 1.060 281 I CA -0.168 61.186 61.300 0.089 0.000 1.309 281 I CB 0.850 38.896 38.000 0.077 0.000 1.415 281 I HN -0.004 nan 8.210 nan 0.000 0.492 282 D N 5.871 126.348 120.400 0.127 0.000 2.149 282 D HA -0.030 4.608 4.640 -0.002 0.000 0.201 282 D C 0.588 176.982 176.300 0.156 0.000 0.972 282 D CA 1.213 55.289 54.000 0.126 0.000 0.835 282 D CB 0.544 41.418 40.800 0.123 0.000 0.966 282 D HN 0.421 nan 8.370 nan 0.000 0.476 283 R N 0.374 120.983 120.500 0.181 0.000 2.574 283 R HA 0.475 4.814 4.340 -0.002 0.000 0.288 283 R C -1.032 175.363 176.300 0.159 0.000 1.004 283 R CA -0.620 55.600 56.100 0.200 0.000 0.895 283 R CB 2.604 33.069 30.300 0.276 0.000 1.191 283 R HN -0.208 nan 8.270 nan 0.000 0.444 284 V N 5.101 125.131 119.914 0.192 0.000 2.357 284 V HA 0.482 4.601 4.120 -0.002 0.000 0.284 284 V C 0.129 176.291 176.094 0.113 0.000 1.018 284 V CA -0.599 61.790 62.300 0.149 0.000 0.841 284 V CB 1.594 33.594 31.823 0.296 0.000 0.991 284 V HN 0.563 nan 8.190 nan 0.000 0.437 285 I N 5.336 125.892 120.570 -0.024 0.000 2.359 285 I HA 0.369 4.537 4.170 -0.002 0.000 0.284 285 I C -0.848 175.208 176.117 -0.102 0.000 1.018 285 I CA -0.634 60.650 61.300 -0.028 0.000 1.173 285 I CB 1.032 38.942 38.000 -0.150 0.000 1.326 285 I HN 0.461 nan 8.210 nan 0.000 0.462 286 Y N 4.844 125.123 120.300 -0.036 0.000 2.480 286 Y HA 0.088 4.637 4.550 -0.002 0.000 0.341 286 Y C 0.657 176.425 175.900 -0.221 0.000 1.031 286 Y CA 0.090 58.158 58.100 -0.054 0.000 1.295 286 Y CB 0.714 39.206 38.460 0.053 0.000 1.162 286 Y HN 0.581 nan 8.280 nan 0.000 0.523 287 C N 2.489 121.719 119.300 -0.117 0.000 2.641 287 C HA 0.124 4.583 4.460 -0.002 0.000 0.294 287 C C 1.291 176.253 174.990 -0.047 0.000 1.496 287 C CA -0.393 58.513 59.018 -0.185 0.000 1.672 287 C CB -1.689 25.939 27.740 -0.187 0.000 2.763 287 C HN 0.933 nan 8.230 nan 0.000 0.545 288 T N -1.904 112.692 114.554 0.069 0.000 3.244 288 T HA 0.473 4.822 4.350 -0.002 0.000 0.254 288 T C 1.128 176.008 174.700 0.299 0.000 1.024 288 T CA 0.632 62.861 62.100 0.216 0.000 0.920 288 T CB 0.118 69.156 68.868 0.282 0.000 1.042 288 T HN 0.997 nan 8.240 nan 0.000 0.572 289 G N 1.161 110.059 108.800 0.164 0.000 2.598 289 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.244 289 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.244 289 G C -0.828 174.141 174.900 0.114 0.000 1.302 289 G CA -0.238 45.002 45.100 0.233 0.000 0.903 289 G HN 0.484 nan 8.290 nan 0.000 0.575 290 Y N -1.522 119.006 120.300 0.382 0.000 2.773 290 Y HA 0.808 5.357 4.550 -0.002 0.000 0.323 290 Y C 0.725 176.746 175.900 0.201 0.000 1.183 290 Y CA -1.065 57.220 58.100 0.309 0.000 1.144 290 Y CB 1.214 39.858 38.460 0.306 0.000 1.340 290 Y HN 0.583 nan 8.280 nan 0.000 0.531 291 L N 0.411 121.822 121.223 0.314 0.000 2.342 291 L HA 0.467 4.806 4.340 -0.002 0.000 0.271 291 L C -1.201 175.751 176.870 0.136 0.000 1.008 291 L CA -1.078 53.880 54.840 0.196 0.000 0.818 291 L CB 1.414 43.573 42.059 0.167 0.000 1.296 291 L HN 0.510 nan 8.230 nan 0.000 0.427 292 Y N 0.588 120.932 120.300 0.074 0.000 2.314 292 Y HA 0.319 4.868 4.550 -0.002 0.000 0.334 292 Y C 0.644 176.564 175.900 0.033 0.000 1.266 292 Y CA 0.452 58.580 58.100 0.047 0.000 1.391 292 Y CB 1.421 39.877 38.460 -0.005 0.000 1.306 292 Y HN 0.436 nan 8.280 nan 0.000 0.558 293 S N 0.584 116.386 115.700 0.170 0.000 2.546 293 S HA 0.620 5.088 4.470 -0.002 0.000 0.272 293 S C -1.744 172.890 174.600 0.058 0.000 1.140 293 S CA -0.691 57.553 58.200 0.074 0.000 0.920 293 S CB 0.915 64.126 63.200 0.017 0.000 1.083 293 S HN 0.335 nan 8.310 nan 0.000 0.476 294 V N 6.556 126.476 119.914 0.010 0.000 2.405 294 V HA 0.367 4.486 4.120 -0.002 0.000 0.253 294 V C -2.110 173.847 176.094 -0.228 0.000 0.963 294 V CA -1.211 61.100 62.300 0.018 0.000 1.003 294 V CB 1.184 33.129 31.823 0.203 0.000 1.251 294 V HN 0.758 nan 8.190 nan 0.000 0.520 295 P HA 0.117 nan 4.420 nan 0.000 0.246 295 P C -0.600 176.233 177.300 -0.778 0.000 1.675 295 P CA 0.349 63.104 63.100 -0.576 0.000 0.908 295 P CB -0.684 30.720 31.700 -0.494 0.000 1.890 296 F N 0.351 120.312 119.950 0.019 0.000 2.646 296 F HA 0.339 4.865 4.527 -0.002 0.000 0.364 296 F C -1.458 174.359 175.800 0.028 0.000 1.137 296 F CA -2.594 55.413 58.000 0.012 0.000 1.085 296 F CB 1.639 40.633 39.000 -0.012 0.000 1.331 296 F HN -0.118 nan 8.300 nan 0.000 0.472 297 P HA -0.308 nan 4.420 nan 0.000 0.229 297 P C 1.440 178.809 177.300 0.115 0.000 1.147 297 P CA 2.110 65.273 63.100 0.105 0.000 0.949 297 P CB 0.165 31.919 31.700 0.089 0.000 0.786 298 S N -1.889 113.893 115.700 0.137 0.000 2.474 298 S HA -0.020 4.449 4.470 -0.002 0.000 0.235 298 S C 1.722 176.410 174.600 0.146 0.000 0.997 298 S CA 0.810 59.087 58.200 0.128 0.000 0.949 298 S CB -0.597 62.681 63.200 0.130 0.000 0.766 298 S HN 0.133 nan 8.310 nan 0.000 0.517 299 L N 0.107 121.432 121.223 0.169 0.000 2.362 299 L HA 0.247 4.586 4.340 -0.002 0.000 0.204 299 L C 2.612 179.558 176.870 0.126 0.000 1.060 299 L CA 0.707 55.640 54.840 0.154 0.000 0.827 299 L CB -0.561 41.609 42.059 0.185 0.000 1.027 299 L HN 0.271 nan 8.230 nan 0.000 0.474 300 A N 1.401 124.291 122.820 0.117 0.000 2.015 300 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 300 A C 2.256 179.878 177.584 0.064 0.000 1.163 300 A CA 1.669 53.750 52.037 0.074 0.000 0.646 300 A CB -0.382 18.645 19.000 0.045 0.000 0.806 300 A HN 0.500 nan 8.150 nan 0.000 0.448 301 K N -0.084 120.360 120.400 0.073 0.000 2.217 301 K HA 0.054 4.372 4.320 -0.002 0.000 0.202 301 K C 0.203 176.844 176.600 0.069 0.000 1.051 301 K CA 0.287 56.611 56.287 0.063 0.000 0.952 301 K CB -0.632 31.906 32.500 0.064 0.000 0.736 301 K HN 0.390 nan 8.250 nan 0.000 0.453 302 L N 2.377 123.653 121.223 0.089 0.000 2.584 302 L HA 0.008 4.346 4.340 -0.002 0.000 0.272 302 L C 0.909 177.830 176.870 0.085 0.000 1.195 302 L CA 0.371 55.274 54.840 0.105 0.000 0.920 302 L CB 0.390 42.539 42.059 0.149 0.000 1.173 302 L HN 0.281 nan 8.230 nan 0.000 0.489 303 K N 0.804 121.249 120.400 0.074 0.000 2.491 303 K HA 0.077 4.396 4.320 -0.002 0.000 0.211 303 K C 0.646 177.276 176.600 0.051 0.000 1.210 303 K CA -0.061 56.256 56.287 0.051 0.000 1.003 303 K CB 0.930 33.452 32.500 0.035 0.000 1.009 303 K HN 0.700 nan 8.250 nan 0.000 0.577 304 S N 1.727 117.469 115.700 0.069 0.000 2.572 304 S HA 0.098 4.567 4.470 -0.002 0.000 0.279 304 S C -1.964 172.684 174.600 0.080 0.000 1.341 304 S CA -0.950 57.290 58.200 0.067 0.000 1.043 304 S CB 0.969 64.213 63.200 0.072 0.000 0.887 304 S HN -0.181 nan 8.310 nan 0.000 0.516 305 P HA -0.178 nan 4.420 nan 0.000 0.217 305 P C 1.315 178.705 177.300 0.149 0.000 1.151 305 P CA 1.450 64.602 63.100 0.087 0.000 0.849 305 P CB -0.003 31.739 31.700 0.071 0.000 0.787 306 E N -1.256 119.015 120.200 0.119 0.000 2.474 306 E HA -0.008 4.341 4.350 -0.002 0.000 0.194 306 E C 1.160 177.827 176.600 0.111 0.000 1.041 306 E CA 1.289 57.754 56.400 0.109 0.000 0.874 306 E CB -0.951 28.789 29.700 0.067 0.000 0.914 306 E HN 0.321 nan 8.360 nan 0.000 0.498 307 T N -1.476 113.177 114.554 0.165 0.000 3.004 307 T HA 0.133 4.482 4.350 -0.002 0.000 0.266 307 T C 0.607 175.518 174.700 0.352 0.000 0.986 307 T CA -0.517 61.741 62.100 0.263 0.000 0.902 307 T CB -0.064 68.947 68.868 0.237 0.000 1.118 307 T HN 0.172 nan 8.240 nan 0.000 0.522 308 K N 1.094 121.642 120.400 0.248 0.000 2.295 308 K HA 0.366 4.685 4.320 -0.002 0.000 0.270 308 K C 0.240 176.971 176.600 0.219 0.000 1.011 308 K CA -0.820 55.581 56.287 0.190 0.000 0.953 308 K CB 0.937 33.489 32.500 0.086 0.000 0.956 308 K HN -0.112 nan 8.250 nan 0.000 0.477 309 L N 1.335 122.633 121.223 0.125 0.000 2.453 309 L HA 0.314 4.652 4.340 -0.002 0.000 0.190 309 L C 0.660 177.486 176.870 -0.073 0.000 1.093 309 L CA 0.473 55.343 54.840 0.050 0.000 0.834 309 L CB -0.298 41.789 42.059 0.047 0.000 1.090 309 L HN 0.763 nan 8.230 nan 0.000 0.489 310 I N 0.849 121.392 120.570 -0.045 0.000 2.530 310 I HA 0.204 4.373 4.170 -0.002 0.000 0.297 310 I C 0.327 176.397 176.117 -0.079 0.000 1.011 310 I CA -0.149 61.097 61.300 -0.089 0.000 1.107 310 I CB 1.937 39.923 38.000 -0.023 0.000 1.285 310 I HN 0.276 nan 8.210 nan 0.000 0.436 311 D N 3.567 123.897 120.400 -0.116 0.000 3.106 311 D HA -0.005 4.634 4.640 -0.002 0.000 0.216 311 D C 0.439 176.712 176.300 -0.045 0.000 1.540 311 D CA 0.171 54.124 54.000 -0.078 0.000 1.389 311 D CB 0.225 40.961 40.800 -0.107 0.000 1.080 311 D HN 0.493 nan 8.370 nan 0.000 0.270 312 D N -0.329 120.042 120.400 -0.048 0.000 2.398 312 D HA 0.185 4.824 4.640 -0.002 0.000 0.210 312 D C 1.536 177.837 176.300 0.001 0.000 1.094 312 D CA 0.663 54.656 54.000 -0.012 0.000 0.839 312 D CB 0.635 41.431 40.800 -0.006 0.000 0.963 312 D HN 0.568 nan 8.370 nan 0.000 0.506 313 G N 0.819 109.617 108.800 -0.003 0.000 2.159 313 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.256 313 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.256 313 G C 1.161 176.139 174.900 0.131 0.000 0.977 313 G CA 0.852 45.996 45.100 0.073 0.000 0.652 313 G HN 0.614 nan 8.290 nan 0.000 0.531 314 S N 0.167 115.903 115.700 0.061 0.000 2.453 314 S HA 0.287 4.755 4.470 -0.002 0.000 0.231 314 S C 0.869 175.527 174.600 0.097 0.000 1.005 314 S CA 1.566 59.830 58.200 0.107 0.000 0.949 314 S CB -0.242 63.017 63.200 0.098 0.000 0.774 314 S HN 1.952 nan 8.310 nan 0.000 0.510 315 H N -2.137 116.747 119.070 -0.310 0.000 2.894 315 H HA 0.469 5.023 4.556 -0.002 0.000 0.282 315 H C -2.105 172.937 175.328 -0.477 0.000 1.448 315 H CA -0.935 54.682 56.048 -0.718 0.000 1.158 315 H CB 0.659 29.930 29.762 -0.819 0.000 1.818 315 H HN -0.016 nan 8.280 nan 0.000 0.493 316 V N 1.920 121.553 119.914 -0.469 0.000 2.394 316 V HA 0.233 4.352 4.120 -0.002 0.000 0.282 316 V C 0.146 175.979 176.094 -0.435 0.000 1.031 316 V CA -0.356 61.696 62.300 -0.415 0.000 0.881 316 V CB 0.654 32.245 31.823 -0.387 0.000 0.982 316 V HN 0.785 nan 8.190 nan 0.000 0.451 317 H N 4.586 123.337 119.070 -0.531 0.000 2.495 317 H HA 0.407 4.962 4.556 -0.002 0.000 0.350 317 H C 0.852 176.197 175.328 0.028 0.000 1.202 317 H CA 0.139 56.015 56.048 -0.286 0.000 1.322 317 H CB 0.699 30.330 29.762 -0.220 0.000 1.544 317 H HN 0.705 nan 8.280 nan 0.000 0.565 318 N N 0.441 119.033 118.700 -0.180 0.000 2.754 318 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 318 N C -1.198 174.442 175.510 0.216 0.000 1.093 318 N CA 1.069 54.153 53.050 0.058 0.000 0.699 318 N CB -1.595 36.989 38.487 0.161 0.000 1.016 318 N HN 0.328 nan 8.380 nan 0.000 0.552 319 V N -1.397 118.673 119.914 0.260 0.000 2.326 319 V HA 0.394 4.513 4.120 -0.002 0.000 0.281 319 V C 0.173 176.448 176.094 0.301 0.000 1.015 319 V CA -1.214 61.262 62.300 0.293 0.000 0.823 319 V CB 1.236 33.164 31.823 0.175 0.000 1.009 319 V HN 0.181 nan 8.190 nan 0.000 0.436 320 Y N 5.903 126.293 120.300 0.150 0.000 2.650 320 Y HA 0.228 4.777 4.550 -0.002 0.000 0.331 320 Y C 1.204 176.902 175.900 -0.336 0.000 1.165 320 Y CA 0.416 58.440 58.100 -0.127 0.000 1.473 320 Y CB 0.392 38.868 38.460 0.027 0.000 1.224 320 Y HN 0.934 nan 8.280 nan 0.000 0.533 321 Q N 5.228 123.892 119.800 -1.894 0.000 2.452 321 Q HA -0.324 4.015 4.340 -0.002 0.000 0.248 321 Q C 0.212 176.078 176.000 -0.224 0.000 0.874 321 Q CA 1.557 56.680 55.803 -1.133 0.000 1.208 321 Q CB -2.042 26.304 28.738 -0.654 0.000 1.569 321 Q HN 1.145 nan 8.270 nan 0.000 0.579 322 H N -3.544 115.543 119.070 0.028 0.000 3.109 322 H HA -0.212 4.343 4.556 -0.002 0.000 0.245 322 H C 1.062 176.442 175.328 0.086 0.000 1.187 322 H CA 1.531 57.702 56.048 0.204 0.000 1.136 322 H CB -1.558 28.313 29.762 0.182 0.000 1.243 322 H HN 0.478 nan 8.280 nan 0.000 0.328 323 I N -1.317 119.305 120.570 0.087 0.000 3.623 323 I HA 0.078 4.247 4.170 -0.002 0.000 0.253 323 I C 0.426 176.467 176.117 -0.126 0.000 1.144 323 I CA 0.119 61.346 61.300 -0.121 0.000 1.461 323 I CB 0.214 37.917 38.000 -0.495 0.000 1.575 323 I HN -0.147 nan 8.210 nan 0.000 0.445 324 F N 1.371 121.443 119.950 0.202 0.000 2.438 324 F HA 0.193 4.718 4.527 -0.002 0.000 0.356 324 F C -0.005 176.011 175.800 0.361 0.000 1.099 324 F CA -0.537 57.630 58.000 0.277 0.000 1.185 324 F CB -0.073 39.070 39.000 0.240 0.000 1.115 324 F HN -0.006 nan 8.300 nan 0.000 0.526 325 Y N 4.915 125.473 120.300 0.429 0.000 2.650 325 Y HA 0.080 4.629 4.550 -0.002 0.000 0.342 325 Y C 1.165 177.258 175.900 0.322 0.000 1.110 325 Y CA -0.683 57.630 58.100 0.354 0.000 1.438 325 Y CB -0.004 38.681 38.460 0.375 0.000 1.181 325 Y HN 0.645 nan 8.280 nan 0.000 0.526 326 I N 7.666 128.249 120.570 0.023 0.000 2.145 326 I HA -0.294 3.874 4.170 -0.002 0.000 0.244 326 I C -0.594 175.419 176.117 -0.175 0.000 1.075 326 I CA 1.291 62.565 61.300 -0.043 0.000 1.332 326 I CB -1.355 36.637 38.000 -0.013 0.000 1.033 326 I HN 0.526 nan 8.210 nan 0.000 0.410 327 P HA -0.125 nan 4.420 nan 0.000 0.217 327 P C 0.201 177.476 177.300 -0.042 0.000 1.150 327 P CA 1.506 64.430 63.100 -0.294 0.000 0.832 327 P CB 0.071 31.498 31.700 -0.455 0.000 0.787 328 D N -2.156 118.309 120.400 0.108 0.000 2.337 328 D HA 0.098 4.736 4.640 -0.002 0.000 0.238 328 D C -2.255 174.348 176.300 0.505 0.000 1.331 328 D CA -2.029 52.187 54.000 0.360 0.000 0.967 328 D CB 0.809 41.918 40.800 0.514 0.000 1.382 328 D HN -0.033 nan 8.370 nan 0.000 0.549 329 P HA -0.075 nan 4.420 nan 0.000 0.236 329 P C 0.966 178.674 177.300 0.679 0.000 1.172 329 P CA 0.635 64.063 63.100 0.546 0.000 0.759 329 P CB -0.304 31.621 31.700 0.375 0.000 0.843 330 T N -3.517 111.344 114.554 0.512 0.000 3.148 330 T HA 0.141 4.490 4.350 -0.002 0.000 0.253 330 T C 0.480 175.318 174.700 0.229 0.000 1.134 330 T CA -0.222 62.066 62.100 0.313 0.000 1.051 330 T CB -0.439 68.600 68.868 0.284 0.000 0.959 330 T HN -0.045 nan 8.240 nan 0.000 0.525 331 L N 1.627 123.054 121.223 0.340 0.000 2.325 331 L HA 0.838 5.176 4.340 -0.002 0.000 0.281 331 L C -0.647 176.358 176.870 0.225 0.000 1.004 331 L CA -1.129 53.689 54.840 -0.036 0.000 0.823 331 L CB 1.157 43.093 42.059 -0.204 0.000 1.236 331 L HN 0.238 nan 8.230 nan 0.000 0.415 332 A N 4.119 126.967 122.820 0.046 0.000 2.479 332 A HA 0.879 5.197 4.320 -0.002 0.000 0.296 332 A C -1.641 175.776 177.584 -0.278 0.000 1.121 332 A CA -0.471 51.536 52.037 -0.051 0.000 0.743 332 A CB 1.078 19.835 19.000 -0.404 0.000 1.323 332 A HN 0.551 nan 8.150 nan 0.000 0.415 333 F N 0.064 119.900 119.950 -0.190 0.000 2.540 333 F HA 0.597 5.123 4.527 -0.002 0.000 0.317 333 F C -0.290 175.426 175.800 -0.140 0.000 1.104 333 F CA -0.695 57.232 58.000 -0.121 0.000 0.913 333 F CB 2.660 41.633 39.000 -0.045 0.000 1.170 333 F HN 0.311 nan 8.300 nan 0.000 0.450 334 V N 1.762 121.702 119.914 0.043 0.000 2.531 334 V HA 0.719 4.838 4.120 -0.002 0.000 0.301 334 V C 0.271 176.418 176.094 0.088 0.000 1.034 334 V CA -0.372 61.947 62.300 0.031 0.000 0.865 334 V CB 1.289 33.093 31.823 -0.032 0.000 0.995 334 V HN 1.007 nan 8.190 nan 0.000 0.424 335 G N 3.513 112.379 108.800 0.110 0.000 2.168 335 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.197 335 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.197 335 G C 0.481 175.488 174.900 0.179 0.000 0.997 335 G CA 0.181 45.368 45.100 0.144 0.000 0.658 335 G HN 0.605 nan 8.290 nan 0.000 0.513 336 L N 0.635 121.898 121.223 0.066 0.000 2.291 336 L HA 0.329 4.667 4.340 -0.002 0.000 0.214 336 L C 2.206 178.953 176.870 -0.206 0.000 1.120 336 L CA 0.679 55.446 54.840 -0.122 0.000 0.799 336 L CB -0.473 41.299 42.059 -0.479 0.000 0.925 336 L HN 0.534 nan 8.230 nan 0.000 0.446 337 A N 0.849 123.610 122.820 -0.098 0.000 2.587 337 A HA 0.148 4.466 4.320 -0.002 0.000 0.233 337 A C -0.407 177.192 177.584 0.025 0.000 1.049 337 A CA 0.185 52.166 52.037 -0.094 0.000 0.754 337 A CB 0.023 18.975 19.000 -0.081 0.000 0.977 337 A HN 0.140 nan 8.150 nan 0.000 0.509 338 L N 1.488 122.714 121.223 0.006 0.000 2.342 338 L HA 0.536 4.875 4.340 -0.002 0.000 0.271 338 L C 0.474 177.363 176.870 0.033 0.000 1.008 338 L CA 0.036 54.870 54.840 -0.010 0.000 0.818 338 L CB 0.707 42.690 42.059 -0.127 0.000 1.296 338 L HN 0.961 nan 8.230 nan 0.000 0.427 339 H N 0.979 120.205 119.070 0.259 0.000 2.826 339 H HA -0.091 4.464 4.556 -0.002 0.000 0.306 339 H C -0.358 175.116 175.328 0.242 0.000 1.235 339 H CA 0.609 56.812 56.048 0.259 0.000 1.150 339 H CB -1.405 28.486 29.762 0.214 0.000 1.409 339 H HN 0.411 nan 8.280 nan 0.000 0.420 340 V N -4.260 115.842 119.914 0.313 0.000 3.139 340 V HA 0.738 4.857 4.120 -0.002 0.000 0.310 340 V C 0.424 176.660 176.094 0.236 0.000 1.260 340 V CA -0.921 61.535 62.300 0.259 0.000 1.064 340 V CB 2.240 34.168 31.823 0.175 0.000 1.160 340 V HN -0.039 nan 8.190 nan 0.000 0.470 341 V N 1.680 121.733 119.914 0.232 0.000 2.277 341 V HA 0.318 4.437 4.120 -0.002 0.000 0.269 341 V C -1.484 174.694 176.094 0.139 0.000 1.036 341 V CA -1.201 61.200 62.300 0.168 0.000 0.821 341 V CB 0.264 32.255 31.823 0.280 0.000 1.052 341 V HN 0.827 nan 8.190 nan 0.000 0.462 342 P HA -0.232 nan 4.420 nan 0.000 0.212 342 P C 1.562 179.062 177.300 0.333 0.000 1.128 342 P CA 1.893 65.134 63.100 0.236 0.000 0.961 342 P CB -0.031 31.837 31.700 0.280 0.000 0.782 343 F N -1.494 118.428 119.950 -0.045 0.000 2.065 343 F HA -0.115 4.410 4.527 -0.002 0.000 0.298 343 F C -0.268 175.519 175.800 -0.021 0.000 1.112 343 F CA 1.409 59.294 58.000 -0.192 0.000 1.212 343 F CB -3.127 35.469 39.000 -0.674 0.000 0.975 343 F HN 0.126 nan 8.300 nan 0.000 0.476 344 P HA -0.093 nan 4.420 nan 0.000 0.216 344 P C 1.685 179.028 177.300 0.073 0.000 1.153 344 P CA 2.226 65.404 63.100 0.130 0.000 0.848 344 P CB -0.291 31.480 31.700 0.118 0.000 0.787 345 T N -1.142 113.454 114.554 0.069 0.000 2.821 345 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 345 T C 1.962 176.754 174.700 0.154 0.000 1.046 345 T CA 1.568 63.712 62.100 0.075 0.000 1.139 345 T CB -0.875 68.045 68.868 0.087 0.000 0.871 345 T HN 0.072 nan 8.240 nan 0.000 0.454 346 S N 1.015 116.832 115.700 0.194 0.000 2.423 346 S HA -0.089 4.379 4.470 -0.002 0.000 0.231 346 S C 2.117 176.841 174.600 0.208 0.000 1.014 346 S CA 0.785 59.103 58.200 0.197 0.000 0.965 346 S CB -0.222 63.108 63.200 0.217 0.000 0.785 346 S HN 0.550 nan 8.310 nan 0.000 0.495 347 Q N 1.130 121.084 119.800 0.257 0.000 2.083 347 Q HA -0.019 4.320 4.340 -0.002 0.000 0.198 347 Q C 2.215 178.355 176.000 0.233 0.000 0.969 347 Q CA 1.210 57.188 55.803 0.292 0.000 0.838 347 Q CB -0.354 28.584 28.738 0.332 0.000 0.900 347 Q HN 0.518 nan 8.270 nan 0.000 0.436 348 A N 0.802 123.709 122.820 0.144 0.000 1.883 348 A HA -0.281 4.037 4.320 -0.002 0.000 0.217 348 A C 1.982 179.638 177.584 0.120 0.000 1.186 348 A CA 1.855 53.939 52.037 0.079 0.000 0.624 348 A CB -0.665 18.312 19.000 -0.037 0.000 0.822 348 A HN 0.575 nan 8.150 nan 0.000 0.444 349 Q N -0.760 119.129 119.800 0.148 0.000 2.079 349 Q HA -0.071 4.267 4.340 -0.002 0.000 0.200 349 Q C 2.462 178.526 176.000 0.107 0.000 0.974 349 Q CA 1.276 57.176 55.803 0.162 0.000 0.840 349 Q CB -0.401 28.426 28.738 0.148 0.000 0.898 349 Q HN 0.681 nan 8.270 nan 0.000 0.430 350 A N 1.451 124.324 122.820 0.088 0.000 1.877 350 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 350 A C 2.362 179.966 177.584 0.034 0.000 1.186 350 A CA 1.668 53.707 52.037 0.003 0.000 0.620 350 A CB -0.862 18.151 19.000 0.021 0.000 0.822 350 A HN 0.396 nan 8.150 nan 0.000 0.443 351 A N -1.185 121.764 122.820 0.215 0.000 1.908 351 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 351 A C 2.063 179.800 177.584 0.255 0.000 1.181 351 A CA 1.815 54.027 52.037 0.291 0.000 0.627 351 A CB -0.720 18.509 19.000 0.382 0.000 0.818 351 A HN 0.696 nan 8.150 nan 0.000 0.445 352 F N 0.145 120.151 119.950 0.092 0.000 2.163 352 F HA -0.058 4.468 4.527 -0.002 0.000 0.297 352 F C 1.804 177.676 175.800 0.120 0.000 1.094 352 F CA 1.286 59.364 58.000 0.131 0.000 1.290 352 F CB -0.497 38.600 39.000 0.162 0.000 1.017 352 F HN 0.198 nan 8.300 nan 0.000 0.483 353 L N 0.914 122.086 121.223 -0.086 0.000 2.046 353 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 353 L C 2.387 179.059 176.870 -0.330 0.000 1.077 353 L CA 2.180 56.774 54.840 -0.409 0.000 0.747 353 L CB -1.504 40.189 42.059 -0.610 0.000 0.896 353 L HN 0.138 nan 8.230 nan 0.000 0.432 354 A N -0.316 122.431 122.820 -0.122 0.000 1.877 354 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 354 A C 2.437 180.128 177.584 0.179 0.000 1.186 354 A CA 1.848 53.929 52.037 0.074 0.000 0.620 354 A CB -0.563 18.451 19.000 0.024 0.000 0.822 354 A HN 0.496 nan 8.150 nan 0.000 0.443 355 R N -0.847 119.714 120.500 0.103 0.000 2.148 355 R HA -0.037 4.301 4.340 -0.002 0.000 0.227 355 R C 1.905 178.249 176.300 0.074 0.000 1.103 355 R CA 1.230 57.392 56.100 0.104 0.000 0.983 355 R CB -0.340 30.039 30.300 0.132 0.000 0.874 355 R HN 0.400 nan 8.270 nan 0.000 0.451 356 V N -0.941 118.962 119.914 -0.017 0.000 2.407 356 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 356 V C 1.583 177.813 176.094 0.227 0.000 1.041 356 V CA 1.160 63.430 62.300 -0.050 0.000 1.040 356 V CB -0.342 31.290 31.823 -0.318 0.000 0.671 356 V HN 0.429 nan 8.190 nan 0.000 0.455 357 W N 0.730 122.109 121.300 0.131 0.000 2.519 357 W HA -0.015 4.644 4.660 -0.002 0.000 0.266 357 W C 2.759 179.487 176.519 0.349 0.000 1.253 357 W CA 1.150 58.626 57.345 0.219 0.000 1.274 357 W CB -0.928 28.630 29.460 0.164 0.000 1.114 357 W HN 0.488 nan 8.180 nan 0.000 0.596 358 S N -1.404 114.581 115.700 0.474 0.000 2.478 358 S HA 0.306 4.774 4.470 -0.002 0.000 0.222 358 S C 1.777 176.422 174.600 0.075 0.000 1.008 358 S CA 0.871 59.149 58.200 0.129 0.000 0.928 358 S CB 0.123 63.265 63.200 -0.097 0.000 0.781 358 S HN 0.332 nan 8.310 nan 0.000 0.518 359 G N 1.512 110.377 108.800 0.109 0.000 2.179 359 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.220 359 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.220 359 G C 0.838 175.753 174.900 0.027 0.000 0.990 359 G CA 0.081 45.215 45.100 0.056 0.000 0.646 359 G HN 0.475 nan 8.290 nan 0.000 0.517 360 R N -0.544 119.974 120.500 0.030 0.000 2.280 360 R HA 0.370 4.708 4.340 -0.002 0.000 0.207 360 R C 0.780 177.097 176.300 0.029 0.000 1.043 360 R CA 0.735 56.849 56.100 0.024 0.000 1.006 360 R CB 0.058 30.375 30.300 0.029 0.000 0.885 360 R HN 0.423 nan 8.270 nan 0.000 0.467 361 L N 0.307 121.544 121.223 0.024 0.000 2.424 361 L HA 0.442 4.781 4.340 -0.002 0.000 0.258 361 L C -0.880 175.965 176.870 -0.042 0.000 0.995 361 L CA -1.162 53.683 54.840 0.009 0.000 0.821 361 L CB 2.229 44.326 42.059 0.063 0.000 1.383 361 L HN -0.181 nan 8.230 nan 0.000 0.410 362 K N 2.934 123.291 120.400 -0.072 0.000 2.324 362 K HA 0.593 4.911 4.320 -0.002 0.000 0.253 362 K C -0.810 175.689 176.600 -0.168 0.000 0.932 362 K CA -0.654 55.568 56.287 -0.108 0.000 0.799 362 K CB 2.554 35.004 32.500 -0.084 0.000 1.154 362 K HN 0.448 nan 8.250 nan 0.000 0.425 363 L N 3.955 125.044 121.223 -0.223 0.000 2.436 363 L HA 0.264 4.603 4.340 -0.002 0.000 0.265 363 L C -1.311 175.415 176.870 -0.240 0.000 1.168 363 L CA -1.488 53.187 54.840 -0.275 0.000 0.815 363 L CB 0.201 42.025 42.059 -0.392 0.000 1.109 363 L HN 0.420 nan 8.230 nan 0.000 0.462 364 P HA 0.087 nan 4.420 nan 0.000 0.277 364 P C -0.618 176.541 177.300 -0.235 0.000 1.276 364 P CA -0.540 62.420 63.100 -0.233 0.000 0.788 364 P CB 0.487 32.052 31.700 -0.225 0.000 1.114 365 S N -0.686 114.915 115.700 -0.165 0.000 2.560 365 S HA -0.042 4.427 4.470 -0.002 0.000 0.276 365 S C 1.268 175.769 174.600 -0.164 0.000 1.350 365 S CA -0.086 58.034 58.200 -0.134 0.000 1.024 365 S CB 0.348 63.496 63.200 -0.086 0.000 0.864 365 S HN 0.596 nan 8.310 nan 0.000 0.536 366 K N 1.147 121.474 120.400 -0.122 0.000 2.147 366 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 366 K C 2.137 178.688 176.600 -0.082 0.000 1.049 366 K CA 1.720 57.940 56.287 -0.111 0.000 0.936 366 K CB -0.257 32.202 32.500 -0.069 0.000 0.722 366 K HN 0.920 nan 8.250 nan 0.000 0.446 367 E N 0.070 120.234 120.200 -0.060 0.000 2.112 367 E HA -0.200 4.148 4.350 -0.002 0.000 0.190 367 E C 1.820 178.407 176.600 -0.023 0.000 0.979 367 E CA 1.045 57.427 56.400 -0.030 0.000 0.814 367 E CB -0.092 29.596 29.700 -0.021 0.000 0.762 367 E HN 0.382 nan 8.360 nan 0.000 0.460 368 E N 0.482 120.650 120.200 -0.053 0.000 2.208 368 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 368 E C 2.168 178.754 176.600 -0.023 0.000 0.988 368 E CA 0.899 57.282 56.400 -0.028 0.000 0.828 368 E CB 0.128 29.796 29.700 -0.055 0.000 0.763 368 E HN 0.400 nan 8.360 nan 0.000 0.478 369 Q N -0.019 119.676 119.800 -0.175 0.000 2.083 369 Q HA -0.108 4.231 4.340 -0.002 0.000 0.198 369 Q C 2.307 178.406 176.000 0.165 0.000 0.969 369 Q CA 1.018 56.669 55.803 -0.252 0.000 0.838 369 Q CB 0.035 28.471 28.738 -0.504 0.000 0.900 369 Q HN 0.330 nan 8.270 nan 0.000 0.436 370 L N 0.626 121.902 121.223 0.088 0.000 2.131 370 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 370 L C 2.452 179.407 176.870 0.141 0.000 1.092 370 L CA 1.061 55.976 54.840 0.125 0.000 0.759 370 L CB -0.278 41.818 42.059 0.061 0.000 0.903 370 L HN 0.143 nan 8.230 nan 0.000 0.435 371 K N -0.463 120.015 120.400 0.130 0.000 2.062 371 K HA -0.230 4.089 4.320 -0.002 0.000 0.205 371 K C 2.080 178.774 176.600 0.156 0.000 1.051 371 K CA 1.297 57.650 56.287 0.109 0.000 0.941 371 K CB -0.236 32.315 32.500 0.085 0.000 0.719 371 K HN 0.288 nan 8.250 nan 0.000 0.440 372 W N 2.198 123.559 121.300 0.102 0.000 2.342 372 W HA -0.254 4.404 4.660 -0.002 0.000 0.297 372 W C 2.102 178.672 176.519 0.084 0.000 1.213 372 W CA 1.987 59.423 57.345 0.152 0.000 1.251 372 W CB -0.114 29.559 29.460 0.355 0.000 1.136 372 W HN 0.201 nan 8.180 nan 0.000 0.526 373 Q N 0.015 119.931 119.800 0.193 0.000 2.049 373 Q HA -0.213 4.126 4.340 -0.002 0.000 0.198 373 Q C 1.881 177.796 176.000 -0.143 0.000 0.971 373 Q CA 1.952 57.711 55.803 -0.074 0.000 0.833 373 Q CB -0.431 28.424 28.738 0.196 0.000 0.896 373 Q HN 0.162 nan 8.270 nan 0.000 0.434 374 D N 0.641 121.028 120.400 -0.022 0.000 2.123 374 D HA -0.189 4.449 4.640 -0.002 0.000 0.196 374 D C 1.616 177.897 176.300 -0.031 0.000 0.992 374 D CA 1.441 55.440 54.000 -0.002 0.000 0.833 374 D CB -0.054 40.751 40.800 0.008 0.000 0.954 374 D HN 0.457 nan 8.370 nan 0.000 0.455 375 E N 0.058 120.201 120.200 -0.095 0.000 2.150 375 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 375 E C 1.137 177.648 176.600 -0.149 0.000 0.985 375 E CA -0.116 56.240 56.400 -0.073 0.000 0.814 375 E CB 0.067 29.708 29.700 -0.098 0.000 0.752 375 E HN 0.121 nan 8.360 nan 0.000 0.466 379 S N 1.707 117.277 115.700 -0.216 0.000 2.447 379 S HA -0.047 4.421 4.470 -0.002 0.000 0.233 379 S C 1.802 176.253 174.600 -0.248 0.000 1.006 379 S CA 1.367 59.396 58.200 -0.286 0.000 0.957 379 S CB -0.665 62.437 63.200 -0.164 0.000 0.773 379 S HN 0.499 nan 8.310 nan 0.000 0.507 380 L N 0.980 122.083 121.223 -0.201 0.000 2.313 380 L HA 0.080 4.419 4.340 -0.002 0.000 0.214 380 L C 0.776 177.560 176.870 -0.144 0.000 1.119 380 L CA 0.354 55.104 54.840 -0.151 0.000 0.809 380 L CB -0.837 41.150 42.059 -0.120 0.000 0.933 380 L HN 0.252 nan 8.230 nan 0.000 0.449 381 S N 0.395 115.983 115.700 -0.186 0.000 3.628 381 S HA -0.200 4.269 4.470 -0.002 0.000 0.373 381 S C 1.251 175.798 174.600 -0.089 0.000 0.968 381 S CA 0.574 58.677 58.200 -0.162 0.000 1.215 381 S CB -1.587 61.508 63.200 -0.176 0.000 0.912 381 S HN 0.848 nan 8.310 nan 0.000 0.495 382 G N -0.074 108.688 108.800 -0.063 0.000 2.267 382 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.257 382 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.257 382 G C 0.287 175.162 174.900 -0.041 0.000 0.998 382 G CA 0.285 45.361 45.100 -0.039 0.000 0.620 382 G HN 2.056 nan 8.290 nan 0.000 0.529 383 A N 0.782 123.571 122.820 -0.052 0.000 3.004 383 A HA 0.572 4.891 4.320 -0.002 0.000 0.286 383 A C 1.397 178.943 177.584 -0.063 0.000 1.632 383 A CA 0.574 52.585 52.037 -0.043 0.000 1.339 383 A CB -0.289 18.691 19.000 -0.033 0.000 1.136 383 A HN 0.317 nan 8.150 nan 0.000 0.577 384 N N 1.663 120.314 118.700 -0.083 0.000 2.364 384 N HA -0.110 4.629 4.740 -0.002 0.000 0.183 384 N C 0.919 176.324 175.510 -0.174 0.000 1.022 384 N CA 0.809 53.746 53.050 -0.189 0.000 0.883 384 N CB -0.197 38.177 38.487 -0.189 0.000 0.965 384 N HN 0.887 nan 8.380 nan 0.000 0.438 388 H N 0.565 119.728 119.070 0.154 0.000 2.539 388 H HA 0.274 4.828 4.556 -0.002 0.000 0.267 388 H C 0.626 175.819 175.328 -0.225 0.000 0.982 388 H CA 0.863 56.831 56.048 -0.135 0.000 1.146 388 H CB 0.338 30.026 29.762 -0.122 0.000 1.382 388 H HN 0.035 nan 8.280 nan 0.000 0.577 389 S N 1.033 116.732 115.700 -0.001 0.000 2.516 389 S HA 0.145 4.613 4.470 -0.002 0.000 0.282 389 S C 0.717 175.331 174.600 0.022 0.000 1.286 389 S CA -0.431 57.804 58.200 0.058 0.000 1.066 389 S CB 0.011 63.331 63.200 0.200 0.000 0.884 389 S HN 0.345 nan 8.310 nan 0.000 0.491 390 L N 3.910 125.162 121.223 0.048 0.000 3.186 390 L HA 0.313 4.651 4.340 -0.002 0.000 0.292 390 L C 0.087 177.036 176.870 0.132 0.000 1.303 390 L CA -0.530 54.321 54.840 0.019 0.000 0.940 390 L CB 0.380 42.374 42.059 -0.107 0.000 1.358 390 L HN 0.559 nan 8.230 nan 0.000 0.581 391 D N 0.885 121.399 120.400 0.190 0.000 2.525 391 D HA -0.155 4.484 4.640 -0.002 0.000 0.235 391 D C -0.015 176.403 176.300 0.197 0.000 1.137 391 D CA 0.371 54.502 54.000 0.218 0.000 0.868 391 D CB 0.526 41.407 40.800 0.136 0.000 1.180 391 D HN 0.093 nan 8.370 nan 0.000 0.465 392 Y N 4.963 125.355 120.300 0.154 0.000 2.987 392 Y HA -0.017 4.532 4.550 -0.002 0.000 0.339 392 Y C -1.109 174.846 175.900 0.092 0.000 1.272 392 Y CA -0.818 57.364 58.100 0.138 0.000 1.562 392 Y CB 0.669 39.210 38.460 0.135 0.000 1.253 392 Y HN 0.375 nan 8.280 nan 0.000 0.604 393 P HA 0.013 nan 4.420 nan 0.000 0.249 393 P C 0.277 177.413 177.300 -0.273 0.000 1.229 393 P CA 0.703 63.194 63.100 -1.016 0.000 0.788 393 P CB 0.271 31.377 31.700 -0.990 0.000 1.072 394 K N 1.006 121.348 120.400 -0.098 0.000 2.103 394 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 394 K C 1.754 178.394 176.600 0.068 0.000 1.048 394 K CA 1.845 58.131 56.287 -0.003 0.000 0.930 394 K CB -0.261 32.246 32.500 0.012 0.000 0.716 394 K HN 0.306 nan 8.250 nan 0.000 0.444 395 D N 0.666 121.140 120.400 0.124 0.000 2.149 395 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 395 D C 1.775 178.139 176.300 0.106 0.000 0.972 395 D CA 1.236 55.320 54.000 0.140 0.000 0.835 395 D CB -0.289 40.629 40.800 0.197 0.000 0.966 395 D HN 0.105 nan 8.370 nan 0.000 0.476 396 A N 0.648 123.624 122.820 0.259 0.000 1.902 396 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 396 A C 2.398 179.996 177.584 0.023 0.000 1.181 396 A CA 2.231 54.438 52.037 0.284 0.000 0.623 396 A CB -1.104 18.217 19.000 0.535 0.000 0.818 396 A HN 0.310 nan 8.150 nan 0.000 0.443 397 T N -1.617 112.944 114.554 0.012 0.000 2.777 397 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 397 T C 1.789 176.446 174.700 -0.071 0.000 1.040 397 T CA 1.604 63.680 62.100 -0.040 0.000 1.141 397 T CB -0.417 68.436 68.868 -0.025 0.000 0.868 397 T HN 0.547 nan 8.240 nan 0.000 0.444 398 Y N 2.494 122.708 120.300 -0.144 0.000 2.089 398 Y HA -0.176 4.372 4.550 -0.002 0.000 0.282 398 Y C 2.167 177.911 175.900 -0.259 0.000 1.139 398 Y CA 1.480 59.471 58.100 -0.181 0.000 1.123 398 Y CB -0.613 37.787 38.460 -0.101 0.000 0.980 398 Y HN 0.281 nan 8.280 nan 0.000 0.493 399 I N -0.169 120.257 120.570 -0.239 0.000 2.286 399 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 399 I C 1.716 177.630 176.117 -0.337 0.000 1.115 399 I CA 1.966 63.045 61.300 -0.369 0.000 1.392 399 I CB -0.832 36.878 38.000 -0.483 0.000 1.065 399 I HN 0.098 nan 8.210 nan 0.000 0.418 400 N N 1.483 119.991 118.700 -0.320 0.000 2.188 400 N HA -0.175 4.564 4.740 -0.002 0.000 0.184 400 N C 1.793 177.198 175.510 -0.176 0.000 1.018 400 N CA 1.504 54.417 53.050 -0.228 0.000 0.858 400 N CB -0.404 37.895 38.487 -0.314 0.000 0.989 400 N HN 0.586 nan 8.380 nan 0.000 0.426 401 K N 0.413 120.583 120.400 -0.383 0.000 2.057 401 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 401 K C 1.591 177.626 176.600 -0.943 0.000 1.049 401 K CA 0.851 56.745 56.287 -0.654 0.000 0.931 401 K CB -0.039 31.988 32.500 -0.789 0.000 0.714 401 K HN -0.051 nan 8.250 nan 0.000 0.440 402 L N 1.053 121.769 121.223 -0.844 0.000 2.093 402 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 402 L C 2.568 179.290 176.870 -0.247 0.000 1.085 402 L CA 1.634 56.047 54.840 -0.712 0.000 0.755 402 L CB -0.905 40.770 42.059 -0.641 0.000 0.904 402 L HN 0.420 nan 8.230 nan 0.000 0.435 403 H N -0.156 118.790 119.070 -0.207 0.000 2.353 403 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 403 H C 1.314 176.646 175.328 0.006 0.000 1.090 403 H CA 1.849 57.884 56.048 -0.022 0.000 1.327 403 H CB 0.170 30.000 29.762 0.114 0.000 1.383 403 H HN 0.311 nan 8.280 nan 0.000 0.508 404 D N -0.266 120.260 120.400 0.210 0.000 2.224 404 D HA -0.123 4.515 4.640 -0.002 0.000 0.205 404 D C 2.073 178.486 176.300 0.188 0.000 0.965 404 D CA 0.409 54.518 54.000 0.182 0.000 0.852 404 D CB -0.447 40.436 40.800 0.138 0.000 0.947 404 D HN 0.436 nan 8.370 nan 0.000 0.494 405 W N 0.738 122.000 121.300 -0.063 0.000 2.418 405 W HA -0.030 4.629 4.660 -0.002 0.000 0.292 405 W C 2.339 178.863 176.519 0.008 0.000 1.213 405 W CA -0.378 56.928 57.345 -0.066 0.000 1.283 405 W CB -1.259 28.062 29.460 -0.232 0.000 1.119 405 W HN 0.051 nan 8.180 nan 0.000 0.542 406 C N 0.147 119.586 119.300 0.232 0.000 2.432 406 C HA -0.095 4.364 4.460 -0.002 0.000 0.280 406 C C 2.536 177.566 174.990 0.066 0.000 1.353 406 C CA 0.504 59.627 59.018 0.174 0.000 1.766 406 C CB -0.798 27.016 27.740 0.124 0.000 1.924 406 C HN 0.149 nan 8.230 nan 0.000 0.509 407 K N 0.656 121.054 120.400 -0.004 0.000 2.280 407 K HA -0.087 4.232 4.320 -0.002 0.000 0.202 407 K C 1.842 178.461 176.600 0.031 0.000 1.047 407 K CA 1.096 57.365 56.287 -0.030 0.000 0.942 407 K CB -0.289 32.182 32.500 -0.048 0.000 0.739 407 K HN 0.540 nan 8.250 nan 0.000 0.457 408 Q N -0.270 119.574 119.800 0.074 0.000 2.403 408 Q HA 0.132 4.471 4.340 -0.002 0.000 0.203 408 Q C 0.247 176.281 176.000 0.056 0.000 0.932 408 Q CA -0.051 55.791 55.803 0.065 0.000 0.945 408 Q CB 0.133 28.916 28.738 0.076 0.000 1.045 408 Q HN 0.138 nan 8.270 nan 0.000 0.511 409 A N 1.651 124.511 122.820 0.067 0.000 2.445 409 A HA 0.366 4.684 4.320 -0.002 0.000 0.242 409 A C 0.449 178.053 177.584 0.034 0.000 1.075 409 A CA 0.327 52.399 52.037 0.058 0.000 0.777 409 A CB 0.197 19.242 19.000 0.076 0.000 1.013 409 A HN 0.249 nan 8.150 nan 0.000 0.493 410 T N 0.308 114.877 114.554 0.024 0.000 2.923 410 T HA 0.747 5.096 4.350 -0.002 0.000 0.311 410 T C -3.059 171.644 174.700 0.005 0.000 1.183 410 T CA -1.459 60.649 62.100 0.012 0.000 1.020 410 T CB 1.941 70.814 68.868 0.008 0.000 1.165 410 T HN 0.527 nan 8.240 nan 0.000 0.482 411 P HA 0.349 nan 4.420 nan 0.000 0.274 411 P C -0.237 177.065 177.300 0.004 0.000 1.246 411 P CA -0.454 62.646 63.100 -0.000 0.000 0.795 411 P CB 0.651 32.347 31.700 -0.006 0.000 1.006 412 V N 1.907 121.824 119.914 0.005 0.000 2.655 412 V HA 0.031 4.150 4.120 -0.002 0.000 0.300 412 V C 0.931 177.028 176.094 0.005 0.000 1.044 412 V CA 0.125 62.430 62.300 0.008 0.000 1.095 412 V CB -0.091 31.736 31.823 0.007 0.000 0.952 412 V HN 0.316 nan 8.190 nan 0.000 0.485 413 L N 3.178 124.407 121.223 0.010 0.000 2.344 413 L HA 0.405 4.743 4.340 -0.002 0.000 0.272 413 L C 1.518 178.393 176.870 0.010 0.000 1.035 413 L CA -0.359 54.485 54.840 0.007 0.000 0.807 413 L CB 1.139 43.205 42.059 0.011 0.000 1.237 413 L HN 0.704 nan 8.230 nan 0.000 0.442 414 E N 0.630 120.834 120.200 0.007 0.000 2.153 414 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 414 E C -0.137 176.470 176.600 0.012 0.000 0.988 414 E CA 1.106 57.511 56.400 0.007 0.000 0.811 414 E CB 0.466 30.169 29.700 0.005 0.000 0.746 414 E HN 0.420 nan 8.360 nan 0.000 0.466 415 E N 1.518 121.729 120.200 0.019 0.000 2.207 415 E HA 0.153 4.502 4.350 -0.002 0.000 0.250 415 E C -1.248 175.382 176.600 0.050 0.000 0.890 415 E CA -0.243 56.175 56.400 0.029 0.000 0.749 415 E CB 1.441 31.158 29.700 0.029 0.000 1.193 415 E HN 0.123 nan 8.360 nan 0.000 0.423 416 E N 2.183 122.411 120.200 0.047 0.000 2.044 416 E HA 0.103 4.452 4.350 -0.002 0.000 0.282 416 E C -0.089 176.571 176.600 0.100 0.000 1.031 416 E CA -0.634 55.808 56.400 0.070 0.000 0.824 416 E CB 0.437 30.159 29.700 0.037 0.000 1.076 416 E HN 0.330 nan 8.360 nan 0.000 0.395 417 F N 6.711 126.664 119.950 0.004 0.000 2.593 417 F HA 0.019 4.544 4.527 -0.002 0.000 0.393 417 F C -1.645 174.167 175.800 0.020 0.000 1.037 417 F CA -1.318 56.688 58.000 0.010 0.000 1.195 417 F CB 0.417 39.423 39.000 0.011 0.000 1.034 417 F HN 0.236 nan 8.300 nan 0.000 0.552 418 P HA 0.083 nan 4.420 nan 0.000 0.271 418 P C -1.214 175.944 177.300 -0.238 0.000 1.218 418 P CA -0.374 62.563 63.100 -0.271 0.000 0.780 418 P CB 1.221 32.785 31.700 -0.226 0.000 0.901 419 S N 3.413 119.088 115.700 -0.041 0.000 2.456 419 S HA 0.408 4.876 4.470 -0.002 0.000 0.316 419 S C -2.126 172.592 174.600 0.197 0.000 1.089 419 S CA -1.205 57.036 58.200 0.067 0.000 1.101 419 S CB 0.832 64.050 63.200 0.030 0.000 0.995 419 S HN 0.442 nan 8.310 nan 0.000 0.468 420 P HA 0.097 nan 4.420 nan 0.000 0.269 420 P C -1.249 176.155 177.300 0.173 0.000 1.217 420 P CA -0.125 63.053 63.100 0.130 0.000 0.783 420 P CB 0.404 32.123 31.700 0.032 0.000 0.898 421 Y N 0.519 120.826 120.300 0.011 0.000 2.470 421 Y HA 0.448 4.997 4.550 -0.002 0.000 0.341 421 Y C -1.619 174.377 175.900 0.160 0.000 1.021 421 Y CA -0.754 57.282 58.100 -0.106 0.000 1.025 421 Y CB 1.363 39.607 38.460 -0.360 0.000 1.266 421 Y HN 0.301 nan 8.280 nan 0.000 0.448 422 W N 5.832 126.773 121.300 -0.598 0.000 2.278 422 W HA 0.609 5.268 4.660 -0.002 0.000 0.317 422 W C 0.324 176.582 176.519 -0.434 0.000 1.030 422 W CA -1.262 55.870 57.345 -0.355 0.000 1.334 422 W CB 1.288 30.611 29.460 -0.228 0.000 1.215 422 W HN 0.786 nan 8.180 nan 0.000 0.405 423 G N 1.182 110.008 108.800 0.044 0.000 2.509 423 G HA2 0.055 4.013 3.960 -0.002 0.000 0.269 423 G HA3 0.055 4.013 3.960 -0.002 0.000 0.269 423 G C 0.690 175.608 174.900 0.030 0.000 1.416 423 G CA -0.222 44.933 45.100 0.091 0.000 1.052 423 G HN 0.458 nan 8.290 nan 0.000 0.542 424 E N -0.759 119.466 120.200 0.042 0.000 2.058 424 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 424 E C 2.264 178.843 176.600 -0.036 0.000 0.997 424 E CA 1.590 57.998 56.400 0.014 0.000 0.801 424 E CB -0.043 29.671 29.700 0.022 0.000 0.746 424 E HN 0.481 nan 8.360 nan 0.000 0.450 425 K N 0.219 120.591 120.400 -0.048 0.000 1.985 425 K HA -0.213 4.105 4.320 -0.002 0.000 0.210 425 K C 2.049 178.539 176.600 -0.183 0.000 1.047 425 K CA 1.836 58.066 56.287 -0.095 0.000 0.932 425 K CB 0.035 32.491 32.500 -0.073 0.000 0.716 425 K HN -0.030 nan 8.250 nan 0.000 0.439 426 E N 0.367 120.436 120.200 -0.218 0.000 2.070 426 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 426 E C 2.020 178.280 176.600 -0.567 0.000 1.004 426 E CA 1.466 57.593 56.400 -0.456 0.000 0.805 426 E CB -0.056 29.329 29.700 -0.525 0.000 0.744 426 E HN 0.249 nan 8.360 nan 0.000 0.451 427 R N -0.052 120.260 120.500 -0.313 0.000 2.096 427 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 427 R C 2.529 178.597 176.300 -0.388 0.000 1.127 427 R CA 1.270 57.225 56.100 -0.243 0.000 0.968 427 R CB -0.423 29.925 30.300 0.080 0.000 0.861 427 R HN 0.086 nan 8.270 nan 0.000 0.440 428 S N 0.916 116.458 115.700 -0.263 0.000 2.368 428 S HA -0.080 4.388 4.470 -0.002 0.000 0.225 428 S C 1.949 176.366 174.600 -0.306 0.000 1.030 428 S CA 0.951 59.010 58.200 -0.235 0.000 0.999 428 S CB -0.072 63.043 63.200 -0.142 0.000 0.844 428 S HN 0.199 nan 8.310 nan 0.000 0.459 429 I N 1.036 121.403 120.570 -0.339 0.000 2.226 429 I HA -0.141 4.027 4.170 -0.002 0.000 0.245 429 I C 2.731 178.594 176.117 -0.422 0.000 1.100 429 I CA 1.371 62.466 61.300 -0.342 0.000 1.374 429 I CB -0.324 37.460 38.000 -0.360 0.000 1.057 429 I HN 0.263 nan 8.210 nan 0.000 0.413 430 R N 1.458 121.602 120.500 -0.593 0.000 2.096 430 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 430 R C 2.062 178.000 176.300 -0.604 0.000 1.127 430 R CA 1.771 57.499 56.100 -0.619 0.000 0.968 430 R CB -0.486 29.360 30.300 -0.757 0.000 0.861 430 R HN 0.409 nan 8.270 nan 0.000 0.440 431 E N -0.158 119.551 120.200 -0.818 0.000 2.077 431 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 431 E C -0.131 176.341 176.600 -0.214 0.000 0.989 431 E CA 0.787 56.801 56.400 -0.642 0.000 0.800 431 E CB 0.061 29.448 29.700 -0.520 0.000 0.746 431 E HN 0.349 nan 8.360 nan 0.000 0.452 435 S N 0.967 116.756 115.700 0.149 0.000 2.388 435 S HA -0.035 4.434 4.470 -0.002 0.000 0.223 435 S C 1.517 176.145 174.600 0.047 0.000 1.034 435 S CA 1.125 59.376 58.200 0.085 0.000 0.963 435 S CB -0.186 63.047 63.200 0.055 0.000 0.827 435 S HN 0.115 nan 8.310 nan 0.000 0.481 436 I N 1.579 122.167 120.570 0.030 0.000 2.361 436 I HA -0.188 3.981 4.170 -0.002 0.000 0.251 436 I C 2.688 178.831 176.117 0.043 0.000 1.133 436 I CA 1.117 62.450 61.300 0.054 0.000 1.413 436 I CB -0.270 37.765 38.000 0.058 0.000 1.073 436 I HN 0.223 nan 8.210 nan 0.000 0.424 437 R N 1.364 121.798 120.500 -0.109 0.000 2.073 437 R HA -0.101 4.237 4.340 -0.002 0.000 0.229 437 R C 2.419 178.664 176.300 -0.091 0.000 1.120 437 R CA 1.353 57.140 56.100 -0.522 0.000 0.967 437 R CB -0.204 29.759 30.300 -0.561 0.000 0.862 437 R HN 0.289 nan 8.270 nan 0.000 0.436 438 A N 1.496 124.342 122.820 0.043 0.000 1.902 438 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 438 A C 2.101 179.725 177.584 0.066 0.000 1.181 438 A CA 1.651 53.746 52.037 0.096 0.000 0.623 438 A CB -0.482 18.569 19.000 0.084 0.000 0.818 438 A HN 0.396 nan 8.150 nan 0.000 0.443 439 K N -1.726 118.696 120.400 0.037 0.000 2.103 439 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 439 K C 1.794 178.383 176.600 -0.017 0.000 1.052 439 K CA 1.307 57.604 56.287 0.016 0.000 0.945 439 K CB -0.290 32.223 32.500 0.022 0.000 0.722 439 K HN 0.390 nan 8.250 nan 0.000 0.443 440 F N 0.578 120.409 119.950 -0.198 0.000 2.134 440 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 440 F C 1.090 176.619 175.800 -0.452 0.000 1.097 440 F CA 1.501 59.285 58.000 -0.360 0.000 1.264 440 F CB -0.049 38.622 39.000 -0.548 0.000 1.001 440 F HN -0.050 nan 8.300 nan 0.000 0.479 441 F N 0.479 120.406 119.950 -0.038 0.000 2.645 441 F HA 0.321 4.847 4.527 -0.002 0.000 0.300 441 F C 1.494 177.248 175.800 -0.077 0.000 1.115 441 F CA 0.231 58.184 58.000 -0.078 0.000 1.355 441 F CB -0.398 38.610 39.000 0.014 0.000 1.026 441 F HN 0.044 nan 8.300 nan 0.000 0.536 442 G N 2.715 111.526 108.800 0.020 0.000 2.386 442 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.295 442 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.295 442 G C 0.102 175.026 174.900 0.040 0.000 0.979 442 G CA 0.874 45.979 45.100 0.009 0.000 1.193 442 G HN 0.591 nan 8.290 nan 0.000 0.508 443 I N -4.773 115.830 120.570 0.056 0.000 3.814 443 I HA 1.006 5.174 4.170 -0.002 0.000 0.268 443 I C 0.890 177.017 176.117 0.018 0.000 1.133 443 I CA -0.281 61.041 61.300 0.037 0.000 1.236 443 I CB 0.680 38.709 38.000 0.048 0.000 1.379 443 I HN 1.425 nan 8.210 nan 0.000 0.463 444 E N 0.000 120.201 120.200 0.002 0.000 2.725 444 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 444 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 444 E CB 0.000 29.703 29.700 0.005 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440