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 1p8t_1_A DATA FIRST_RESID 27 DATA SEQUENCE cPGAcVcYNE PKVTTScPQQ GLQAVPVGIP AASQRIFLHG NRISHVPAAS DATA SEQUENCE FRACRNLTIL WLHSNVLARI DAAAFTGLAL LEQLDLSDNA QLRSVDPATF DATA SEQUENCE HGLGRLHTLH LDRCGLQELG PGLFRGLAAL QYLYLQDNAL QALPDDTFRD DATA SEQUENCE LGNLTHLFLH GNRISSVPER AFRGLHSLDR LLLHQNRVAH VHPHAFRDLG DATA SEQUENCE RLMTLYLFAN NLSALPTEAL APLRALQYLR LNDNPWVcDc RARPLWAWLQ DATA SEQUENCE KFRGSSSEVP cSLPQRLAGR DLKRLAANDL QGcAV 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.097 174.090 0.011 0.000 1.270 27 c CA 0.000 56.333 56.329 0.007 0.000 1.963 27 c CB 0.000 42.514 42.510 0.008 0.000 2.134 28 P HA 0.287 nan 4.420 nan 0.000 0.267 28 P C 0.207 177.518 177.300 0.019 0.000 1.201 28 P CA 0.393 63.502 63.100 0.015 0.000 0.775 28 P CB 0.360 32.072 31.700 0.020 0.000 0.854 29 G N 0.050 108.860 108.800 0.017 0.000 2.606 29 G HA2 0.372 4.332 3.960 0.000 0.000 0.252 29 G HA3 0.372 4.332 3.960 0.000 0.000 0.252 29 G C 0.468 175.381 174.900 0.022 0.000 1.206 29 G CA 0.042 45.153 45.100 0.018 0.000 0.861 29 G HN 0.930 nan 8.290 nan 0.000 0.561 30 A N -1.710 121.124 122.820 0.023 0.000 2.905 30 A HA -0.113 4.207 4.320 0.000 0.000 0.260 30 A C 0.586 178.189 177.584 0.033 0.000 1.398 30 A CA 0.771 52.822 52.037 0.024 0.000 0.840 30 A CB -2.170 16.841 19.000 0.020 0.000 1.059 30 A HN 1.524 nan 8.150 nan 0.000 0.647 31 c N -2.029 116.594 118.600 0.038 0.000 3.288 31 c HA 0.717 5.287 4.570 0.000 0.000 0.318 31 c C 0.045 174.171 174.090 0.059 0.000 1.356 31 c CA -0.390 55.969 56.329 0.050 0.000 1.359 31 c CB 1.982 44.516 42.510 0.040 0.000 1.688 31 c HN 0.869 nan 8.230 nan 0.000 0.467 32 V N 0.771 120.735 119.914 0.083 0.000 2.656 32 V HA 0.627 4.747 4.120 0.000 0.000 0.307 32 V C -0.536 175.626 176.094 0.113 0.000 1.051 32 V CA -0.303 62.064 62.300 0.112 0.000 0.893 32 V CB 1.600 33.518 31.823 0.160 0.000 0.999 32 V HN 1.070 nan 8.190 nan 0.000 0.426 33 c N 4.798 123.460 118.600 0.104 0.000 2.498 33 c HA 0.889 5.459 4.570 0.000 0.000 0.316 33 c C -0.838 173.333 174.090 0.136 0.000 1.209 33 c CA -0.951 55.400 56.329 0.036 0.000 1.518 33 c CB 0.834 43.336 42.510 -0.015 0.000 2.147 33 c HN 0.940 nan 8.230 nan 0.000 0.483 34 Y N 0.722 121.013 120.300 -0.015 0.000 2.544 34 Y HA 0.557 5.107 4.550 0.001 0.000 0.342 34 Y C 0.076 175.961 175.900 -0.026 0.000 1.062 34 Y CA -0.949 57.143 58.100 -0.013 0.000 1.023 34 Y CB 0.703 39.162 38.460 -0.002 0.000 1.308 34 Y HN 0.408 nan 8.280 nan 0.000 0.457 35 N N 1.376 120.164 118.700 0.148 0.000 2.415 35 N HA -0.008 4.732 4.740 0.000 0.000 0.174 35 N C 0.686 176.280 175.510 0.140 0.000 1.048 35 N CA 0.924 54.013 53.050 0.064 0.000 0.895 35 N CB 0.029 38.536 38.487 0.034 0.000 1.036 35 N HN 0.942 nan 8.380 nan 0.000 0.449 36 E N 0.699 121.031 120.200 0.220 0.000 2.840 36 E HA -0.273 4.077 4.350 0.000 0.000 0.219 36 E C -0.930 175.744 176.600 0.124 0.000 0.850 36 E CA 2.297 58.794 56.400 0.162 0.000 1.211 36 E CB -1.428 28.358 29.700 0.143 0.000 1.288 36 E HN 0.295 nan 8.360 nan 0.000 0.485 37 P HA 0.012 nan 4.420 nan 0.000 0.214 37 P C -0.083 177.255 177.300 0.064 0.000 1.162 37 P CA 1.343 64.499 63.100 0.093 0.000 0.871 37 P CB 0.279 32.042 31.700 0.105 0.000 0.783 38 K N -1.699 118.739 120.400 0.063 0.000 2.480 38 K HA 0.440 4.760 4.320 0.000 0.000 0.258 38 K C -1.261 175.288 176.600 -0.085 0.000 0.990 38 K CA -1.033 55.242 56.287 -0.019 0.000 0.857 38 K CB 2.432 34.906 32.500 -0.042 0.000 1.384 38 K HN -0.416 nan 8.250 nan 0.000 0.446 39 V N 2.357 122.190 119.914 -0.135 0.000 2.439 39 V HA 0.111 4.231 4.120 0.000 0.000 0.271 39 V C -0.205 175.660 176.094 -0.383 0.000 1.040 39 V CA 0.255 62.425 62.300 -0.216 0.000 1.002 39 V CB 0.552 32.289 31.823 -0.144 0.000 1.000 39 V HN 0.714 nan 8.190 nan 0.000 0.477 40 T N 3.587 117.750 114.554 -0.650 0.000 2.918 40 T HA 0.361 4.711 4.350 0.000 0.000 0.286 40 T C 0.866 175.214 174.700 -0.587 0.000 1.026 40 T CA -0.392 61.227 62.100 -0.802 0.000 1.031 40 T CB 1.999 70.095 68.868 -1.286 0.000 1.046 40 T HN 0.652 nan 8.240 nan 0.000 0.479 41 T N 0.843 115.133 114.554 -0.440 0.000 3.056 41 T HA 0.193 4.543 4.350 0.000 0.000 0.241 41 T C 0.734 175.373 174.700 -0.103 0.000 1.006 41 T CA 0.736 62.705 62.100 -0.219 0.000 1.115 41 T CB -0.010 68.776 68.868 -0.137 0.000 0.939 41 T HN 0.876 nan 8.240 nan 0.000 0.462 42 S N 0.459 116.116 115.700 -0.071 0.000 3.583 42 S HA -0.185 4.285 4.470 0.000 0.000 0.398 42 S C 0.009 174.698 174.600 0.147 0.000 0.769 42 S CA 0.329 58.642 58.200 0.187 0.000 1.331 42 S CB -1.411 61.976 63.200 0.312 0.000 1.457 42 S HN 0.643 nan 8.310 nan 0.000 0.608 43 c N 7.173 125.856 118.600 0.138 0.000 3.074 43 c HA 0.385 4.955 4.570 0.000 0.000 0.224 43 c C -1.906 172.196 174.090 0.020 0.000 1.988 43 c CA -0.786 55.587 56.329 0.073 0.000 1.470 43 c CB -0.208 42.340 42.510 0.064 0.000 2.762 43 c HN 0.745 nan 8.230 nan 0.000 0.502 44 P HA 0.121 nan 4.420 nan 0.000 0.275 44 P C -0.219 176.964 177.300 -0.194 0.000 1.228 44 P CA 1.061 63.995 63.100 -0.276 0.000 0.786 44 P CB 0.485 31.869 31.700 -0.527 0.000 0.927 45 Q N 0.119 119.785 119.800 -0.223 0.000 2.423 45 Q HA -0.213 4.127 4.340 0.000 0.000 0.332 45 Q C 0.455 176.417 176.000 -0.064 0.000 1.355 45 Q CA 0.444 56.173 55.803 -0.123 0.000 0.947 45 Q CB -1.109 27.563 28.738 -0.109 0.000 1.189 45 Q HN 0.480 nan 8.270 nan 0.000 0.418 46 Q N -1.117 118.656 119.800 -0.046 0.000 2.179 46 Q HA 0.184 4.524 4.340 0.000 0.000 0.213 46 Q C 1.169 177.163 176.000 -0.011 0.000 0.833 46 Q CA 0.812 56.605 55.803 -0.018 0.000 0.990 46 Q CB 0.996 29.732 28.738 -0.004 0.000 1.132 46 Q HN 0.694 nan 8.270 nan 0.000 0.493 47 G N 1.231 110.021 108.800 -0.017 0.000 2.155 47 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 47 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 47 G C 0.219 175.119 174.900 0.000 0.000 0.983 47 G CA 0.233 45.328 45.100 -0.009 0.000 0.676 47 G HN 0.338 nan 8.290 nan 0.000 0.528 48 L N -0.098 121.128 121.223 0.005 0.000 2.525 48 L HA 0.092 4.432 4.340 0.000 0.000 0.278 48 L C 1.854 178.736 176.870 0.020 0.000 1.218 48 L CA 0.358 55.209 54.840 0.018 0.000 0.878 48 L CB 0.543 42.620 42.059 0.031 0.000 1.127 48 L HN 0.319 nan 8.230 nan 0.000 0.492 49 Q N 2.635 122.448 119.800 0.022 0.000 2.402 49 Q HA 0.289 4.629 4.340 0.000 0.000 0.206 49 Q C 0.096 176.118 176.000 0.037 0.000 0.919 49 Q CA 0.337 56.154 55.803 0.023 0.000 0.923 49 Q CB 0.775 29.526 28.738 0.021 0.000 1.048 49 Q HN 0.787 nan 8.270 nan 0.000 0.515 50 A N -0.144 122.701 122.820 0.041 0.000 2.610 50 A HA 0.459 4.779 4.320 0.000 0.000 0.291 50 A C -1.043 176.568 177.584 0.046 0.000 1.086 50 A CA -0.720 51.347 52.037 0.050 0.000 0.677 50 A CB 1.085 20.110 19.000 0.042 0.000 1.278 50 A HN -0.043 nan 8.150 nan 0.000 0.414 51 V N 2.601 122.539 119.914 0.039 0.000 2.450 51 V HA 0.193 4.313 4.120 0.000 0.000 0.281 51 V C -1.863 174.228 176.094 -0.004 0.000 1.019 51 V CA -0.353 61.967 62.300 0.033 0.000 1.062 51 V CB -0.136 31.653 31.823 -0.056 0.000 0.979 51 V HN 0.740 nan 8.190 nan 0.000 0.477 52 P HA 0.002 nan 4.420 nan 0.000 0.267 52 P C 0.787 178.079 177.300 -0.013 0.000 1.201 52 P CA 0.061 63.168 63.100 0.013 0.000 0.775 52 P CB 0.741 32.462 31.700 0.034 0.000 0.854 53 V N 2.470 122.373 119.914 -0.019 0.000 2.535 53 V HA 0.011 4.131 4.120 0.000 0.000 0.246 53 V C 1.770 177.853 176.094 -0.018 0.000 1.045 53 V CA 2.127 64.407 62.300 -0.033 0.000 1.058 53 V CB -1.090 30.715 31.823 -0.031 0.000 0.689 53 V HN 0.758 nan 8.190 nan 0.000 0.461 54 G N 0.263 109.061 108.800 -0.004 0.000 3.155 54 G HA2 0.100 4.060 3.960 0.000 0.000 0.213 54 G HA3 0.100 4.060 3.960 0.000 0.000 0.213 54 G C 0.570 175.476 174.900 0.010 0.000 1.196 54 G CA -0.334 44.767 45.100 0.001 0.000 0.846 54 G HN 0.547 nan 8.290 nan 0.000 0.516 55 I N 3.112 123.697 120.570 0.024 0.000 2.769 55 I HA 0.043 4.213 4.170 0.000 0.000 0.285 55 I C -1.364 174.768 176.117 0.026 0.000 1.173 55 I CA -1.268 60.057 61.300 0.041 0.000 1.389 55 I CB 0.375 38.438 38.000 0.106 0.000 1.404 55 I HN 0.066 nan 8.210 nan 0.000 0.544 56 P HA -0.099 nan 4.420 nan 0.000 0.258 56 P C 0.558 177.858 177.300 -0.001 0.000 1.172 56 P CA 0.119 63.215 63.100 -0.005 0.000 0.762 56 P CB 0.955 32.642 31.700 -0.022 0.000 0.764 57 A N 5.123 127.946 122.820 0.006 0.000 1.892 57 A HA -0.150 4.170 4.320 0.000 0.000 0.218 57 A C 1.980 179.565 177.584 0.001 0.000 1.188 57 A CA 1.893 53.938 52.037 0.014 0.000 0.631 57 A CB -1.325 17.682 19.000 0.012 0.000 0.822 57 A HN 0.603 nan 8.150 nan 0.000 0.447 58 A N 0.682 123.495 122.820 -0.012 0.000 2.233 58 A HA 0.404 4.724 4.320 0.000 0.000 0.230 58 A C 0.958 178.514 177.584 -0.047 0.000 1.347 58 A CA 0.517 52.541 52.037 -0.022 0.000 1.087 58 A CB -1.324 17.665 19.000 -0.019 0.000 0.871 58 A HN 0.775 nan 8.150 nan 0.000 0.519 59 S N -1.018 114.648 115.700 -0.057 0.000 2.537 59 S HA 0.326 4.797 4.470 0.000 0.000 0.275 59 S C 0.634 175.160 174.600 -0.123 0.000 1.272 59 S CA -0.593 57.541 58.200 -0.109 0.000 1.050 59 S CB 1.173 64.302 63.200 -0.119 0.000 0.961 59 S HN 0.536 nan 8.310 nan 0.000 0.496 60 Q N 1.848 121.546 119.800 -0.169 0.000 2.084 60 Q HA 0.063 4.404 4.340 0.000 0.000 0.194 60 Q C 0.278 176.138 176.000 -0.232 0.000 0.969 60 Q CA 0.772 56.478 55.803 -0.162 0.000 0.829 60 Q CB 0.021 28.671 28.738 -0.146 0.000 0.904 60 Q HN 0.855 nan 8.270 nan 0.000 0.464 61 R N 0.301 120.580 120.500 -0.368 0.000 2.561 61 R HA 0.650 4.990 4.340 0.000 0.000 0.297 61 R C -0.986 174.861 176.300 -0.756 0.000 0.969 61 R CA -0.452 55.316 56.100 -0.554 0.000 0.879 61 R CB 1.410 31.321 30.300 -0.650 0.000 1.178 61 R HN -0.050 nan 8.270 nan 0.000 0.445 62 I N 3.290 123.457 120.570 -0.671 0.000 2.433 62 I HA 0.375 4.546 4.170 0.000 0.000 0.292 62 I C -0.780 175.096 176.117 -0.402 0.000 1.001 62 I CA -0.776 60.219 61.300 -0.508 0.000 1.119 62 I CB 1.570 39.405 38.000 -0.275 0.000 1.289 62 I HN 0.534 nan 8.210 nan 0.000 0.438 63 F N 6.848 126.763 119.950 -0.057 0.000 2.403 63 F HA 0.440 4.967 4.527 0.000 0.000 0.355 63 F C 0.428 176.347 175.800 0.199 0.000 1.119 63 F CA -0.617 57.464 58.000 0.134 0.000 1.007 63 F CB 1.119 40.221 39.000 0.170 0.000 1.194 63 F HN 0.290 nan 8.300 nan 0.000 0.443 64 L N 3.961 125.465 121.223 0.467 0.000 3.289 64 L HA 0.135 4.475 4.340 0.000 0.000 0.291 64 L C 0.285 177.261 176.870 0.175 0.000 1.279 64 L CA -0.499 54.492 54.840 0.253 0.000 1.025 64 L CB -0.309 41.895 42.059 0.241 0.000 1.413 64 L HN 0.607 nan 8.230 nan 0.000 0.593 65 H N -0.646 118.460 119.070 0.059 0.000 2.603 65 H HA 0.346 4.902 4.556 0.000 0.000 0.370 65 H C 1.035 176.264 175.328 -0.165 0.000 1.225 65 H CA 0.014 55.919 56.048 -0.239 0.000 1.410 65 H CB 0.904 30.126 29.762 -0.900 0.000 1.495 65 H HN 0.197 nan 8.280 nan 0.000 0.602 66 G N 1.382 110.075 108.800 -0.179 0.000 2.155 66 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 66 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 66 G C 0.188 175.032 174.900 -0.094 0.000 0.983 66 G CA 0.379 45.392 45.100 -0.146 0.000 0.676 66 G HN 0.762 nan 8.290 nan 0.000 0.528 67 N N -0.556 118.109 118.700 -0.060 0.000 2.669 67 N HA 0.515 5.255 4.740 0.000 0.000 0.306 67 N C 1.093 176.597 175.510 -0.010 0.000 1.352 67 N CA -0.345 52.690 53.050 -0.025 0.000 0.886 67 N CB 0.235 38.724 38.487 0.003 0.000 1.107 67 N HN 0.239 nan 8.380 nan 0.000 0.534 68 R N 0.045 120.547 120.500 0.002 0.000 2.642 68 R HA 0.413 4.753 4.340 0.000 0.000 0.435 68 R C -0.398 175.905 176.300 0.006 0.000 1.046 68 R CA -0.220 55.880 56.100 0.000 0.000 1.103 68 R CB 0.087 30.385 30.300 -0.003 0.000 1.425 68 R HN 0.422 nan 8.270 nan 0.000 0.586 69 I N 2.442 123.027 120.570 0.025 0.000 2.792 69 I HA -0.131 4.039 4.170 0.000 0.000 0.284 69 I C 1.494 177.613 176.117 0.003 0.000 1.166 69 I CA 0.551 61.875 61.300 0.040 0.000 1.375 69 I CB 0.717 38.768 38.000 0.086 0.000 1.421 69 I HN 0.219 nan 8.210 nan 0.000 0.544 70 S N 4.863 120.530 115.700 -0.054 0.000 2.593 70 S HA 0.113 4.583 4.470 0.000 0.000 0.217 70 S C 0.526 174.873 174.600 -0.422 0.000 0.966 70 S CA 0.076 58.141 58.200 -0.225 0.000 0.914 70 S CB -0.026 62.991 63.200 -0.306 0.000 0.776 70 S HN 0.625 nan 8.310 nan 0.000 0.523 71 H N -0.744 118.343 119.070 0.029 0.000 3.008 71 H HA 0.544 5.100 4.556 0.000 0.000 0.354 71 H C -1.531 173.805 175.328 0.013 0.000 1.252 71 H CA -0.778 55.278 56.048 0.013 0.000 1.117 71 H CB 2.126 31.880 29.762 -0.014 0.000 1.857 71 H HN 0.019 nan 8.280 nan 0.000 0.547 72 V N 3.493 123.488 119.914 0.133 0.000 2.467 72 V HA 0.147 4.267 4.120 0.000 0.000 0.260 72 V C -2.217 173.829 176.094 -0.080 0.000 0.963 72 V CA -1.259 61.054 62.300 0.022 0.000 0.856 72 V CB 0.930 32.777 31.823 0.041 0.000 1.087 72 V HN 0.502 nan 8.190 nan 0.000 0.467 73 P HA 0.128 nan 4.420 nan 0.000 0.269 73 P C 0.225 177.416 177.300 -0.181 0.000 1.217 73 P CA 0.223 63.239 63.100 -0.140 0.000 0.783 73 P CB 0.992 32.605 31.700 -0.144 0.000 0.898 74 A N 2.440 125.167 122.820 -0.154 0.000 2.603 74 A HA 0.270 4.590 4.320 0.000 0.000 0.235 74 A C 1.169 178.659 177.584 -0.158 0.000 1.035 74 A CA 0.631 52.580 52.037 -0.147 0.000 0.755 74 A CB -1.530 17.405 19.000 -0.108 0.000 0.954 74 A HN 0.912 nan 8.150 nan 0.000 0.511 75 A N 2.864 125.594 122.820 -0.149 0.000 2.312 75 A HA -0.084 4.236 4.320 0.000 0.000 0.286 75 A C 1.351 178.814 177.584 -0.202 0.000 1.425 75 A CA 0.994 52.955 52.037 -0.128 0.000 0.748 75 A CB -1.898 17.055 19.000 -0.078 0.000 1.126 75 A HN 1.504 nan 8.150 nan 0.000 0.368 76 S N -1.225 114.269 115.700 -0.343 0.000 2.458 76 S HA 0.216 4.686 4.470 0.000 0.000 0.223 76 S C 0.785 174.870 174.600 -0.857 0.000 1.019 76 S CA 1.501 59.311 58.200 -0.649 0.000 0.937 76 S CB -0.098 62.544 63.200 -0.931 0.000 0.788 76 S HN 0.776 nan 8.310 nan 0.000 0.511 77 F N 0.751 120.687 119.950 -0.023 0.000 2.724 77 F HA 0.407 4.934 4.527 0.000 0.000 0.310 77 F C 1.526 177.336 175.800 0.018 0.000 1.107 77 F CA -0.787 57.222 58.000 0.016 0.000 1.218 77 F CB 0.039 39.078 39.000 0.065 0.000 1.042 77 F HN -0.141 nan 8.300 nan 0.000 0.540 78 R N 1.290 121.843 120.500 0.088 0.000 2.191 78 R HA -0.279 4.061 4.340 0.000 0.000 0.248 78 R C 2.218 178.559 176.300 0.068 0.000 1.127 78 R CA 1.967 58.107 56.100 0.067 0.000 0.943 78 R CB -0.886 29.421 30.300 0.012 0.000 0.891 78 R HN 0.321 nan 8.270 nan 0.000 0.439 79 A N 0.129 122.978 122.820 0.047 0.000 2.259 79 A HA -0.080 4.240 4.320 0.000 0.000 0.212 79 A C 1.134 178.749 177.584 0.052 0.000 1.178 79 A CA 0.702 52.763 52.037 0.039 0.000 0.734 79 A CB -0.324 18.689 19.000 0.021 0.000 0.774 79 A HN 0.451 nan 8.150 nan 0.000 0.481 80 C N 0.305 119.656 119.300 0.086 0.000 2.365 80 C HA 0.244 4.704 4.460 0.000 0.000 0.386 80 C C 1.886 176.913 174.990 0.061 0.000 1.357 80 C CA -0.681 58.381 59.018 0.074 0.000 1.747 80 C CB -2.064 25.742 27.740 0.110 0.000 2.487 80 C HN 0.630 nan 8.230 nan 0.000 0.585 81 R N 1.137 121.668 120.500 0.051 0.000 2.244 81 R HA -0.196 4.144 4.340 0.000 0.000 0.252 81 R C 0.610 176.931 176.300 0.034 0.000 1.177 81 R CA 1.310 57.438 56.100 0.047 0.000 1.004 81 R CB -0.194 30.127 30.300 0.036 0.000 0.873 81 R HN 0.612 nan 8.270 nan 0.000 0.469 82 N N 0.047 118.757 118.700 0.016 0.000 2.321 82 N HA 0.073 4.813 4.740 0.000 0.000 0.242 82 N C -1.097 174.401 175.510 -0.020 0.000 1.141 82 N CA -0.225 52.825 53.050 -0.000 0.000 0.864 82 N CB 0.532 39.013 38.487 -0.011 0.000 1.100 82 N HN -0.036 nan 8.380 nan 0.000 0.510 83 L N 0.656 121.872 121.223 -0.011 0.000 2.433 83 L HA 0.186 4.526 4.340 0.000 0.000 0.275 83 L C 0.959 177.805 176.870 -0.040 0.000 1.128 83 L CA 0.923 55.736 54.840 -0.046 0.000 0.875 83 L CB 0.495 42.535 42.059 -0.030 0.000 1.171 83 L HN 0.139 nan 8.230 nan 0.000 0.463 84 T N 4.612 119.122 114.554 -0.074 0.000 3.045 84 T HA 0.315 4.666 4.350 0.000 0.000 0.239 84 T C 0.307 174.980 174.700 -0.045 0.000 1.008 84 T CA 0.456 62.529 62.100 -0.045 0.000 1.143 84 T CB 0.111 68.947 68.868 -0.052 0.000 0.894 84 T HN 0.256 nan 8.240 nan 0.000 0.451 85 I N 1.695 122.192 120.570 -0.123 0.000 2.474 85 I HA 0.586 4.757 4.170 0.000 0.000 0.294 85 I C -1.292 174.700 176.117 -0.209 0.000 1.005 85 I CA -1.117 60.106 61.300 -0.128 0.000 1.113 85 I CB 2.017 39.886 38.000 -0.218 0.000 1.289 85 I HN 0.047 nan 8.210 nan 0.000 0.436 86 L N 6.549 127.743 121.223 -0.049 0.000 2.470 86 L HA 0.656 4.996 4.340 0.000 0.000 0.268 86 L C -2.348 174.740 176.870 0.363 0.000 0.964 86 L CA -0.315 54.511 54.840 -0.024 0.000 0.839 86 L CB 1.563 43.554 42.059 -0.112 0.000 1.276 86 L HN 0.417 nan 8.230 nan 0.000 0.403 87 W N 6.751 128.153 121.300 0.171 0.000 2.538 87 W HA 0.592 5.252 4.660 0.000 0.000 0.322 87 W C -0.238 176.451 176.519 0.285 0.000 1.028 87 W CA -0.896 56.603 57.345 0.257 0.000 1.228 87 W CB 1.574 31.233 29.460 0.332 0.000 1.356 87 W HN 0.460 nan 8.180 nan 0.000 0.452 88 L N 4.160 125.661 121.223 0.463 0.000 3.135 88 L HA 0.066 4.406 4.340 0.000 0.000 0.279 88 L C 1.129 178.146 176.870 0.245 0.000 1.200 88 L CA -0.350 54.688 54.840 0.331 0.000 1.016 88 L CB -0.213 42.041 42.059 0.325 0.000 1.391 88 L HN 0.335 nan 8.230 nan 0.000 0.588 89 H N -0.588 118.542 119.070 0.100 0.000 2.871 89 H HA 0.119 4.675 4.556 0.000 0.000 0.355 89 H C 0.177 175.541 175.328 0.060 0.000 1.092 89 H CA 0.327 56.386 56.048 0.018 0.000 1.420 89 H CB 0.608 30.279 29.762 -0.153 0.000 1.400 89 H HN 0.089 nan 8.280 nan 0.000 0.604 90 S N 2.213 117.945 115.700 0.053 0.000 3.829 90 S HA -0.189 4.281 4.470 0.000 0.000 0.461 90 S C 0.134 174.730 174.600 -0.007 0.000 0.849 90 S CA 0.671 58.870 58.200 -0.001 0.000 1.323 90 S CB -1.695 61.477 63.200 -0.046 0.000 0.872 90 S HN 0.914 nan 8.310 nan 0.000 0.613 91 N N -0.706 118.007 118.700 0.023 0.000 2.110 91 N HA 0.309 5.049 4.740 0.000 0.000 0.230 91 N C 0.050 175.567 175.510 0.011 0.000 1.353 91 N CA 0.229 53.292 53.050 0.022 0.000 0.807 91 N CB 1.252 39.772 38.487 0.055 0.000 1.244 91 N HN 0.389 nan 8.380 nan 0.000 0.504 92 V N 0.913 120.831 119.914 0.006 0.000 5.117 92 V HA -0.283 3.837 4.120 0.000 0.000 0.285 92 V C 0.323 176.396 176.094 -0.035 0.000 0.490 92 V CA 0.698 62.990 62.300 -0.013 0.000 0.728 92 V CB -2.140 29.668 31.823 -0.024 0.000 0.597 92 V HN 0.338 nan 8.190 nan 0.000 1.265 93 L N -0.567 120.653 121.223 -0.005 0.000 2.467 93 L HA 0.428 4.768 4.340 0.000 0.000 0.270 93 L C 1.224 178.066 176.870 -0.048 0.000 1.205 93 L CA 1.049 55.879 54.840 -0.016 0.000 0.828 93 L CB 0.900 42.995 42.059 0.060 0.000 1.101 93 L HN 0.439 nan 8.230 nan 0.000 0.479 94 A N 2.612 125.373 122.820 -0.099 0.000 1.937 94 A HA 0.351 4.671 4.320 0.000 0.000 0.198 94 A C 0.552 178.138 177.584 0.003 0.000 1.635 94 A CA -0.049 51.945 52.037 -0.072 0.000 1.111 94 A CB 0.572 19.480 19.000 -0.153 0.000 1.165 94 A HN 0.685 nan 8.150 nan 0.000 0.460 95 R N -0.530 119.996 120.500 0.043 0.000 2.584 95 R HA 0.609 4.949 4.340 0.000 0.000 0.276 95 R C -1.878 174.494 176.300 0.119 0.000 1.046 95 R CA -0.331 55.833 56.100 0.107 0.000 0.906 95 R CB 1.894 32.285 30.300 0.151 0.000 1.215 95 R HN 0.225 nan 8.270 nan 0.000 0.449 96 I N 1.930 122.541 120.570 0.068 0.000 2.390 96 I HA 0.113 4.283 4.170 0.000 0.000 0.283 96 I C -0.070 176.023 176.117 -0.040 0.000 1.016 96 I CA -0.689 60.632 61.300 0.036 0.000 1.151 96 I CB 1.478 39.528 38.000 0.083 0.000 1.293 96 I HN 0.499 nan 8.210 nan 0.000 0.458 97 D N 5.027 125.385 120.400 -0.071 0.000 2.658 97 D HA -0.087 4.553 4.640 0.000 0.000 0.230 97 D C 1.266 177.484 176.300 -0.136 0.000 1.118 97 D CA 0.440 54.378 54.000 -0.102 0.000 0.848 97 D CB 1.329 42.055 40.800 -0.123 0.000 1.160 97 D HN 0.743 nan 8.370 nan 0.000 0.497 98 A N 4.284 127.038 122.820 -0.110 0.000 2.042 98 A HA -0.197 4.123 4.320 0.000 0.000 0.222 98 A C 2.024 179.537 177.584 -0.119 0.000 1.167 98 A CA 2.356 54.320 52.037 -0.122 0.000 0.649 98 A CB -0.364 18.580 19.000 -0.093 0.000 0.809 98 A HN 0.701 nan 8.150 nan 0.000 0.457 99 A N -1.252 121.500 122.820 -0.113 0.000 1.824 99 A HA 0.336 4.656 4.320 0.000 0.000 0.215 99 A C 2.308 179.795 177.584 -0.162 0.000 1.244 99 A CA 2.335 54.314 52.037 -0.097 0.000 0.604 99 A CB -1.405 17.542 19.000 -0.089 0.000 0.900 99 A HN 2.048 nan 8.150 nan 0.000 0.455 100 A N -1.108 121.556 122.820 -0.259 0.000 5.138 100 A HA -0.292 4.028 4.320 0.000 0.000 0.356 100 A C 0.478 177.805 177.584 -0.429 0.000 1.635 100 A CA 1.981 53.713 52.037 -0.509 0.000 0.691 100 A CB -2.387 16.067 19.000 -0.910 0.000 1.508 100 A HN 0.960 nan 8.150 nan 0.000 0.410 101 F N 1.616 121.634 119.950 0.114 0.000 2.490 101 F HA 0.396 4.923 4.527 0.000 0.000 0.357 101 F C 1.733 177.589 175.800 0.094 0.000 1.166 101 F CA 0.550 58.638 58.000 0.145 0.000 1.116 101 F CB 0.226 39.315 39.000 0.149 0.000 1.171 101 F HN 0.621 nan 8.300 nan 0.000 0.576 102 T N -1.263 113.394 114.554 0.172 0.000 3.098 102 T HA 0.196 4.546 4.350 0.000 0.000 0.246 102 T C 1.713 176.489 174.700 0.126 0.000 0.983 102 T CA 0.555 62.727 62.100 0.119 0.000 1.094 102 T CB -0.049 68.852 68.868 0.054 0.000 1.035 102 T HN 0.544 nan 8.240 nan 0.000 0.456 103 G N 1.233 110.108 108.800 0.125 0.000 3.393 103 G HA2 0.413 4.374 3.960 0.000 0.000 0.255 103 G HA3 0.413 4.374 3.960 0.000 0.000 0.255 103 G C 0.487 175.461 174.900 0.122 0.000 1.097 103 G CA -0.422 44.742 45.100 0.106 0.000 0.780 103 G HN 0.502 nan 8.290 nan 0.000 0.540 104 L N 1.798 123.121 121.223 0.167 0.000 2.672 104 L HA 0.249 4.589 4.340 0.000 0.000 0.238 104 L C 2.037 178.988 176.870 0.134 0.000 1.392 104 L CA -0.456 54.481 54.840 0.161 0.000 1.238 104 L CB 0.352 42.548 42.059 0.227 0.000 1.548 104 L HN 0.202 nan 8.230 nan 0.000 0.423 105 A N 0.857 123.741 122.820 0.107 0.000 2.067 105 A HA -0.018 4.302 4.320 0.000 0.000 0.219 105 A C 1.851 179.482 177.584 0.078 0.000 1.158 105 A CA 1.044 53.137 52.037 0.094 0.000 0.661 105 A CB -0.145 18.902 19.000 0.077 0.000 0.801 105 A HN 0.625 nan 8.150 nan 0.000 0.452 106 L N -0.483 120.779 121.223 0.066 0.000 2.628 106 L HA 0.227 4.568 4.340 0.000 0.000 0.229 106 L C 0.238 177.138 176.870 0.050 0.000 1.137 106 L CA -0.557 54.313 54.840 0.050 0.000 0.909 106 L CB -0.174 41.905 42.059 0.032 0.000 1.137 106 L HN 0.259 nan 8.230 nan 0.000 0.470 107 L N 0.642 121.904 121.223 0.066 0.000 2.513 107 L HA -0.035 4.305 4.340 0.000 0.000 0.272 107 L C 1.189 178.102 176.870 0.072 0.000 1.187 107 L CA 1.002 55.877 54.840 0.060 0.000 0.895 107 L CB 0.384 42.486 42.059 0.071 0.000 1.147 107 L HN 0.150 nan 8.230 nan 0.000 0.483 108 E N 2.272 122.516 120.200 0.072 0.000 2.134 108 E HA 0.037 4.387 4.350 0.000 0.000 0.194 108 E C -0.074 176.620 176.600 0.157 0.000 0.937 108 E CA 0.110 56.577 56.400 0.111 0.000 0.874 108 E CB 0.372 30.122 29.700 0.084 0.000 0.853 108 E HN 0.688 nan 8.360 nan 0.000 0.471 109 Q N 1.267 121.166 119.800 0.164 0.000 2.333 109 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 109 Q C -1.711 174.418 176.000 0.216 0.000 1.012 109 Q CA -0.603 55.344 55.803 0.240 0.000 0.824 109 Q CB 1.434 30.383 28.738 0.352 0.000 1.290 109 Q HN 0.061 nan 8.270 nan 0.000 0.449 110 L N 4.008 125.351 121.223 0.200 0.000 2.471 110 L HA 0.481 4.821 4.340 0.000 0.000 0.263 110 L C -1.887 175.090 176.870 0.177 0.000 0.985 110 L CA -0.341 54.571 54.840 0.120 0.000 0.868 110 L CB 1.768 43.787 42.059 -0.066 0.000 1.203 110 L HN 0.575 nan 8.230 nan 0.000 0.429 111 D N 4.795 125.281 120.400 0.143 0.000 2.373 111 D HA 0.325 4.965 4.640 0.000 0.000 0.227 111 D C 0.147 176.474 176.300 0.044 0.000 1.091 111 D CA -0.071 53.864 54.000 -0.108 0.000 0.840 111 D CB 1.175 41.479 40.800 -0.828 0.000 1.060 111 D HN 0.747 nan 8.370 nan 0.000 0.502 112 L N 2.729 124.023 121.223 0.117 0.000 2.910 112 L HA 0.117 4.457 4.340 0.000 0.000 0.252 112 L C 1.166 178.122 176.870 0.143 0.000 1.195 112 L CA -0.356 54.595 54.840 0.185 0.000 1.003 112 L CB 0.086 42.298 42.059 0.255 0.000 1.328 112 L HN 0.282 nan 8.230 nan 0.000 0.540 113 S N -1.029 114.708 115.700 0.062 0.000 2.580 113 S HA -0.000 4.470 4.470 0.000 0.000 0.266 113 S C 0.709 175.349 174.600 0.066 0.000 1.354 113 S CA -0.031 58.190 58.200 0.035 0.000 1.008 113 S CB 0.715 63.864 63.200 -0.086 0.000 0.898 113 S HN 0.448 nan 8.310 nan 0.000 0.555 114 D N 0.140 120.562 120.400 0.036 0.000 2.746 114 D HA -0.162 4.479 4.640 0.000 0.000 0.236 114 D C -1.055 175.273 176.300 0.046 0.000 1.129 114 D CA 0.695 54.716 54.000 0.035 0.000 0.691 114 D CB -1.977 38.844 40.800 0.034 0.000 1.077 114 D HN 0.610 nan 8.370 nan 0.000 0.432 115 N N -0.119 118.615 118.700 0.055 0.000 2.844 115 N HA 0.431 5.171 4.740 0.000 0.000 0.268 115 N C 0.644 176.180 175.510 0.044 0.000 1.574 115 N CA 0.341 53.422 53.050 0.053 0.000 0.838 115 N CB 1.027 39.560 38.487 0.076 0.000 1.177 115 N HN 0.255 nan 8.380 nan 0.000 0.495 116 A N 0.601 123.440 122.820 0.030 0.000 2.277 116 A HA -0.107 4.213 4.320 0.000 0.000 0.208 116 A C 1.448 179.046 177.584 0.023 0.000 1.202 116 A CA 1.040 53.093 52.037 0.026 0.000 0.762 116 A CB 0.023 19.034 19.000 0.019 0.000 0.770 116 A HN 0.500 nan 8.150 nan 0.000 0.487 117 Q N -1.734 118.079 119.800 0.021 0.000 2.189 117 Q HA 0.230 4.570 4.340 0.000 0.000 0.223 117 Q C 1.458 177.469 176.000 0.018 0.000 0.828 117 Q CA -0.254 55.556 55.803 0.013 0.000 0.967 117 Q CB 0.176 28.912 28.738 -0.003 0.000 1.139 117 Q HN 0.504 nan 8.270 nan 0.000 0.497 118 L N 1.018 122.262 121.223 0.035 0.000 2.027 118 L HA -0.078 4.262 4.340 0.000 0.000 0.206 118 L C 1.162 178.059 176.870 0.046 0.000 1.074 118 L CA 1.927 56.795 54.840 0.048 0.000 0.745 118 L CB -0.052 42.053 42.059 0.078 0.000 0.898 118 L HN 0.177 nan 8.230 nan 0.000 0.433 119 R N -1.376 119.152 120.500 0.046 0.000 4.108 119 R HA -0.227 4.114 4.340 0.000 0.000 0.432 119 R C -0.163 176.164 176.300 0.045 0.000 0.892 119 R CA 1.203 57.328 56.100 0.041 0.000 1.711 119 R CB -1.972 28.345 30.300 0.029 0.000 2.361 119 R HN 0.658 nan 8.270 nan 0.000 0.497 120 S N -1.767 113.963 115.700 0.050 0.000 2.578 120 S HA 0.622 5.092 4.470 0.000 0.000 0.272 120 S C -0.800 173.829 174.600 0.048 0.000 1.145 120 S CA -0.941 57.286 58.200 0.044 0.000 0.835 120 S CB 2.932 66.145 63.200 0.022 0.000 1.104 120 S HN -0.015 nan 8.310 nan 0.000 0.458 121 V N 1.498 121.433 119.914 0.035 0.000 2.482 121 V HA 0.400 4.520 4.120 0.000 0.000 0.295 121 V C -1.103 174.958 176.094 -0.056 0.000 1.026 121 V CA -0.780 61.526 62.300 0.010 0.000 0.856 121 V CB 1.639 33.515 31.823 0.090 0.000 1.001 121 V HN 0.949 nan 8.190 nan 0.000 0.424 122 D N 6.674 127.022 120.400 -0.086 0.000 2.520 122 D HA 0.076 4.716 4.640 0.000 0.000 0.243 122 D C -1.363 174.839 176.300 -0.163 0.000 1.160 122 D CA -1.166 52.770 54.000 -0.106 0.000 0.877 122 D CB 1.417 42.156 40.800 -0.100 0.000 1.150 122 D HN 0.275 nan 8.370 nan 0.000 0.494 123 P HA -0.238 nan 4.420 nan 0.000 0.219 123 P C 0.743 177.833 177.300 -0.350 0.000 1.151 123 P CA 1.740 64.736 63.100 -0.172 0.000 0.850 123 P CB 0.241 31.885 31.700 -0.093 0.000 0.784 124 A N -2.180 120.388 122.820 -0.419 0.000 2.251 124 A HA 0.031 4.351 4.320 0.000 0.000 0.209 124 A C 1.933 179.148 177.584 -0.616 0.000 1.187 124 A CA 0.931 52.447 52.037 -0.868 0.000 0.823 124 A CB -1.259 17.563 19.000 -0.296 0.000 0.846 124 A HN 0.112 nan 8.150 nan 0.000 0.486 125 T N -0.041 114.238 114.554 -0.457 0.000 2.665 125 T HA -0.172 4.178 4.350 0.000 0.000 0.268 125 T C 1.055 175.507 174.700 -0.413 0.000 1.035 125 T CA 1.914 63.729 62.100 -0.475 0.000 1.151 125 T CB -0.438 67.956 68.868 -0.790 0.000 0.862 125 T HN 0.588 nan 8.240 nan 0.000 0.438 126 F N -0.118 119.842 119.950 0.017 0.000 2.727 126 F HA 0.243 4.770 4.527 0.000 0.000 0.302 126 F C 2.076 177.981 175.800 0.175 0.000 1.097 126 F CA -0.405 57.665 58.000 0.117 0.000 1.330 126 F CB -0.356 38.718 39.000 0.123 0.000 1.084 126 F HN 0.107 nan 8.300 nan 0.000 0.578 127 H N 0.907 120.097 119.070 0.201 0.000 2.278 127 H HA -0.225 4.331 4.556 0.000 0.000 0.287 127 H C 2.303 177.719 175.328 0.146 0.000 1.107 127 H CA 1.222 57.358 56.048 0.147 0.000 1.192 127 H CB -0.968 28.847 29.762 0.087 0.000 1.346 127 H HN 0.333 nan 8.280 nan 0.000 0.478 128 G N 0.655 109.624 108.800 0.281 0.000 2.813 128 G HA2 -0.114 3.846 3.960 0.000 0.000 0.208 128 G HA3 -0.114 3.846 3.960 0.000 0.000 0.208 128 G C 0.236 175.256 174.900 0.200 0.000 1.395 128 G CA 0.549 45.770 45.100 0.201 0.000 0.849 128 G HN 0.390 nan 8.290 nan 0.000 0.617 129 L N 1.952 123.300 121.223 0.208 0.000 4.413 129 L HA -0.177 4.163 4.340 0.000 0.000 0.499 129 L C 2.122 179.083 176.870 0.152 0.000 1.023 129 L CA 0.506 55.459 54.840 0.188 0.000 0.676 129 L CB -1.826 40.376 42.059 0.238 0.000 1.640 129 L HN 0.418 nan 8.230 nan 0.000 0.760 130 G N 0.071 108.946 108.800 0.125 0.000 2.453 130 G HA2 -0.233 3.728 3.960 0.000 0.000 0.215 130 G HA3 -0.233 3.728 3.960 0.000 0.000 0.215 130 G C 1.520 176.475 174.900 0.092 0.000 1.201 130 G CA 0.455 45.616 45.100 0.102 0.000 0.784 130 G HN 0.528 nan 8.290 nan 0.000 0.545 131 R N -0.395 120.158 120.500 0.087 0.000 2.357 131 R HA 0.085 4.425 4.340 0.000 0.000 0.202 131 R C 0.269 176.631 176.300 0.103 0.000 1.047 131 R CA -0.427 55.724 56.100 0.084 0.000 1.034 131 R CB -0.487 29.855 30.300 0.070 0.000 0.875 131 R HN 0.254 nan 8.270 nan 0.000 0.473 132 L N 1.259 122.544 121.223 0.104 0.000 2.667 132 L HA -0.161 4.179 4.340 0.000 0.000 0.278 132 L C 1.270 178.212 176.870 0.121 0.000 1.217 132 L CA 0.951 55.854 54.840 0.105 0.000 0.935 132 L CB 0.301 42.409 42.059 0.082 0.000 1.193 132 L HN 0.103 nan 8.230 nan 0.000 0.493 133 H N 1.946 121.042 119.070 0.043 0.000 2.422 133 H HA 0.281 4.837 4.556 0.000 0.000 0.303 133 H C -0.100 175.257 175.328 0.047 0.000 1.033 133 H CA 0.824 56.901 56.048 0.049 0.000 1.335 133 H CB 0.602 30.402 29.762 0.063 0.000 1.458 133 H HN 0.589 nan 8.280 nan 0.000 0.556 134 T N 1.492 116.069 114.554 0.038 0.000 2.886 134 T HA 0.460 4.810 4.350 0.000 0.000 0.292 134 T C -1.692 173.008 174.700 0.000 0.000 1.012 134 T CA -0.619 61.439 62.100 -0.071 0.000 0.982 134 T CB 1.918 70.777 68.868 -0.015 0.000 1.018 134 T HN 0.216 nan 8.240 nan 0.000 0.451 135 L N 3.969 125.134 121.223 -0.097 0.000 2.441 135 L HA 0.453 4.793 4.340 0.000 0.000 0.270 135 L C -1.083 175.804 176.870 0.029 0.000 0.973 135 L CA -0.343 54.485 54.840 -0.019 0.000 0.842 135 L CB 1.054 43.014 42.059 -0.164 0.000 1.239 135 L HN 0.731 nan 8.230 nan 0.000 0.406 136 H N 6.807 125.928 119.070 0.085 0.000 2.519 136 H HA 0.423 4.979 4.556 0.000 0.000 0.316 136 H C -0.275 175.104 175.328 0.085 0.000 1.065 136 H CA -0.554 55.573 56.048 0.132 0.000 1.264 136 H CB 1.921 31.669 29.762 -0.024 0.000 1.413 136 H HN 0.610 nan 8.280 nan 0.000 0.465 137 L N 2.938 124.294 121.223 0.222 0.000 3.358 137 L HA 0.057 4.397 4.340 0.000 0.000 0.301 137 L C 0.464 177.421 176.870 0.145 0.000 1.276 137 L CA -0.310 54.644 54.840 0.191 0.000 1.028 137 L CB 0.308 42.501 42.059 0.224 0.000 1.421 137 L HN 0.661 nan 8.230 nan 0.000 0.604 138 D N 0.584 121.050 120.400 0.109 0.000 2.377 138 D HA 0.062 4.702 4.640 0.000 0.000 0.245 138 D C 0.165 176.479 176.300 0.023 0.000 1.196 138 D CA -0.475 53.549 54.000 0.041 0.000 0.962 138 D CB 0.517 41.299 40.800 -0.029 0.000 1.127 138 D HN 0.100 nan 8.370 nan 0.000 0.471 139 R N -1.891 118.610 120.500 0.001 0.000 3.405 139 R HA -0.147 4.193 4.340 0.000 0.000 0.258 139 R C -0.795 175.524 176.300 0.031 0.000 1.030 139 R CA 0.252 56.356 56.100 0.007 0.000 0.691 139 R CB -2.766 27.529 30.300 -0.008 0.000 1.093 139 R HN 0.384 nan 8.270 nan 0.000 0.448 140 C N -0.881 118.447 119.300 0.047 0.000 2.547 140 C HA 0.471 4.931 4.460 0.000 0.000 0.313 140 C C 1.963 176.986 174.990 0.055 0.000 1.191 140 C CA -0.222 58.833 59.018 0.062 0.000 1.474 140 C CB 1.725 29.521 27.740 0.094 0.000 2.081 140 C HN 0.664 nan 8.230 nan 0.000 0.476 141 G N 1.894 110.722 108.800 0.047 0.000 2.894 141 G HA2 -0.005 3.955 3.960 0.000 0.000 0.203 141 G HA3 -0.005 3.955 3.960 0.000 0.000 0.203 141 G C 0.507 175.435 174.900 0.046 0.000 1.173 141 G CA 0.233 45.357 45.100 0.040 0.000 0.854 141 G HN 0.655 nan 8.290 nan 0.000 0.510 142 L N 0.234 121.494 121.223 0.061 0.000 2.771 142 L HA -0.039 4.301 4.340 0.000 0.000 0.278 142 L C 1.593 178.494 176.870 0.053 0.000 1.175 142 L CA 0.687 55.567 54.840 0.067 0.000 0.973 142 L CB 0.347 42.464 42.059 0.097 0.000 1.286 142 L HN 0.240 nan 8.230 nan 0.000 0.481 143 Q N 1.653 121.477 119.800 0.040 0.000 2.226 143 Q HA 0.165 4.505 4.340 0.000 0.000 0.199 143 Q C -0.067 175.951 176.000 0.029 0.000 0.945 143 Q CA 0.965 56.786 55.803 0.030 0.000 0.861 143 Q CB 0.489 29.240 28.738 0.021 0.000 0.953 143 Q HN 0.685 nan 8.270 nan 0.000 0.490 144 E N -0.604 119.611 120.200 0.025 0.000 2.369 144 E HA 0.420 4.770 4.350 0.000 0.000 0.270 144 E C -1.301 175.307 176.600 0.013 0.000 0.909 144 E CA -0.614 55.795 56.400 0.015 0.000 0.775 144 E CB 1.912 31.611 29.700 -0.001 0.000 1.270 144 E HN 0.009 nan 8.360 nan 0.000 0.445 145 L N 2.212 123.434 121.223 -0.002 0.000 2.297 145 L HA 0.364 4.705 4.340 0.000 0.000 0.277 145 L C 0.664 177.486 176.870 -0.081 0.000 1.040 145 L CA -0.646 54.176 54.840 -0.031 0.000 0.867 145 L CB 0.836 42.899 42.059 0.008 0.000 1.244 145 L HN 0.619 nan 8.230 nan 0.000 0.433 146 G N 3.131 111.876 108.800 -0.092 0.000 2.720 146 G HA2 0.090 4.050 3.960 0.000 0.000 0.237 146 G HA3 0.090 4.050 3.960 0.000 0.000 0.237 146 G C -1.667 173.175 174.900 -0.096 0.000 1.239 146 G CA -0.662 44.387 45.100 -0.084 0.000 0.847 146 G HN 0.400 nan 8.290 nan 0.000 0.593 147 P HA -0.191 nan 4.420 nan 0.000 0.223 147 P C 1.678 178.959 177.300 -0.030 0.000 0.816 147 P CA 2.255 65.332 63.100 -0.038 0.000 1.074 147 P CB -0.078 31.614 31.700 -0.013 0.000 0.700 148 G N -1.474 107.335 108.800 0.016 0.000 3.496 148 G HA2 0.054 4.014 3.960 0.000 0.000 0.273 148 G HA3 0.054 4.014 3.960 0.000 0.000 0.273 148 G C 1.055 175.984 174.900 0.048 0.000 1.279 148 G CA -0.221 44.926 45.100 0.078 0.000 1.041 148 G HN 0.178 nan 8.290 nan 0.000 0.539 149 L N -0.265 120.874 121.223 -0.140 0.000 2.064 149 L HA -0.072 4.268 4.340 0.000 0.000 0.216 149 L C 1.472 178.158 176.870 -0.305 0.000 1.077 149 L CA 1.845 56.485 54.840 -0.334 0.000 0.766 149 L CB -0.389 41.247 42.059 -0.705 0.000 0.890 149 L HN 0.322 nan 8.230 nan 0.000 0.435 150 F N -0.524 119.505 119.950 0.132 0.000 2.837 150 F HA 0.321 4.848 4.527 0.000 0.000 0.298 150 F C 0.941 176.821 175.800 0.134 0.000 1.161 150 F CA -0.755 57.318 58.000 0.122 0.000 1.353 150 F CB -0.220 38.825 39.000 0.076 0.000 0.951 150 F HN -0.193 nan 8.300 nan 0.000 0.508 151 R N 0.846 121.518 120.500 0.286 0.000 2.504 151 R HA 0.087 4.427 4.340 0.000 0.000 0.291 151 R C 1.267 177.686 176.300 0.197 0.000 0.974 151 R CA 0.734 56.966 56.100 0.219 0.000 1.077 151 R CB 0.144 30.566 30.300 0.203 0.000 0.926 151 R HN 0.537 nan 8.270 nan 0.000 0.407 152 G N 4.001 112.880 108.800 0.131 0.000 2.441 152 G HA2 -0.262 3.699 3.960 0.000 0.000 0.298 152 G HA3 -0.262 3.699 3.960 0.000 0.000 0.298 152 G C 0.540 175.513 174.900 0.122 0.000 0.949 152 G CA 0.060 45.221 45.100 0.102 0.000 1.072 152 G HN 0.652 nan 8.290 nan 0.000 0.512 153 L N -0.630 120.677 121.223 0.141 0.000 2.627 153 L HA 0.186 4.526 4.340 0.000 0.000 0.233 153 L C 2.816 179.730 176.870 0.073 0.000 1.144 153 L CA 0.501 55.416 54.840 0.125 0.000 0.892 153 L CB -0.666 41.474 42.059 0.135 0.000 1.039 153 L HN 0.613 nan 8.230 nan 0.000 0.442 154 A N 1.419 124.275 122.820 0.060 0.000 1.556 154 A HA -0.486 3.834 4.320 0.000 0.000 0.339 154 A C 2.349 179.951 177.584 0.029 0.000 4.060 154 A CA 2.939 54.998 52.037 0.036 0.000 0.956 154 A CB -1.359 17.665 19.000 0.039 0.000 0.730 154 A HN 0.501 nan 8.150 nan 0.000 0.531 155 A N -1.588 121.261 122.820 0.048 0.000 2.084 155 A HA 0.165 4.485 4.320 0.000 0.000 0.221 155 A C 1.106 178.719 177.584 0.049 0.000 1.161 155 A CA 1.525 53.600 52.037 0.063 0.000 0.653 155 A CB -0.627 18.425 19.000 0.087 0.000 0.802 155 A HN 1.040 nan 8.150 nan 0.000 0.457 156 L N -0.255 120.970 121.223 0.003 0.000 2.559 156 L HA -0.034 4.306 4.340 0.000 0.000 0.282 156 L C 1.106 177.890 176.870 -0.142 0.000 1.232 156 L CA 1.163 55.957 54.840 -0.077 0.000 0.885 156 L CB 0.457 42.455 42.059 -0.101 0.000 1.131 156 L HN 0.488 nan 8.230 nan 0.000 0.498 157 Q N 2.512 122.157 119.800 -0.259 0.000 2.527 157 Q HA 0.169 4.509 4.340 0.000 0.000 0.252 157 Q C -0.898 174.836 176.000 -0.443 0.000 0.827 157 Q CA 0.046 55.665 55.803 -0.307 0.000 0.979 157 Q CB 0.711 29.290 28.738 -0.265 0.000 1.248 157 Q HN 0.535 nan 8.270 nan 0.000 0.578 158 Y N 0.844 120.855 120.300 -0.481 0.000 2.335 158 Y HA 0.479 5.029 4.550 0.000 0.000 0.338 158 Y C -0.696 174.870 175.900 -0.556 0.000 0.977 158 Y CA -0.547 57.238 58.100 -0.525 0.000 1.114 158 Y CB 1.451 39.531 38.460 -0.633 0.000 1.182 158 Y HN 0.007 nan 8.280 nan 0.000 0.463 159 L N 5.890 126.855 121.223 -0.430 0.000 2.492 159 L HA 0.437 4.777 4.340 0.000 0.000 0.258 159 L C -1.608 175.125 176.870 -0.228 0.000 1.028 159 L CA -0.574 54.050 54.840 -0.359 0.000 0.900 159 L CB 0.404 42.215 42.059 -0.413 0.000 1.191 159 L HN 0.663 nan 8.230 nan 0.000 0.459 160 Y N 5.023 125.302 120.300 -0.035 0.000 2.436 160 Y HA 0.213 4.763 4.550 0.000 0.000 0.336 160 Y C 0.802 176.717 175.900 0.024 0.000 1.049 160 Y CA -0.172 57.945 58.100 0.027 0.000 1.294 160 Y CB 0.866 39.271 38.460 -0.093 0.000 1.179 160 Y HN 0.488 nan 8.280 nan 0.000 0.520 161 L N 3.742 125.083 121.223 0.197 0.000 3.393 161 L HA 0.199 4.539 4.340 0.000 0.000 0.319 161 L C -0.800 176.090 176.870 0.034 0.000 1.309 161 L CA -0.482 54.437 54.840 0.132 0.000 0.962 161 L CB 0.284 42.443 42.059 0.167 0.000 1.391 161 L HN 0.609 nan 8.230 nan 0.000 0.607 162 Q N -0.394 119.365 119.800 -0.068 0.000 2.299 162 Q HA 0.293 4.633 4.340 0.000 0.000 0.246 162 Q C -0.231 175.676 176.000 -0.155 0.000 0.935 162 Q CA -0.348 55.285 55.803 -0.283 0.000 0.887 162 Q CB 0.376 28.660 28.738 -0.757 0.000 1.223 162 Q HN 0.079 nan 8.270 nan 0.000 0.439 163 D N 0.927 121.247 120.400 -0.134 0.000 2.778 163 D HA -0.147 4.494 4.640 0.000 0.000 0.246 163 D C -0.882 175.410 176.300 -0.013 0.000 1.107 163 D CA 0.550 54.519 54.000 -0.051 0.000 0.732 163 D CB -1.138 39.639 40.800 -0.038 0.000 1.055 163 D HN 0.650 nan 8.370 nan 0.000 0.429 164 N N -0.369 118.332 118.700 0.002 0.000 3.294 164 N HA 0.724 5.465 4.740 0.000 0.000 0.355 164 N C 0.441 175.966 175.510 0.024 0.000 1.497 164 N CA -0.116 52.950 53.050 0.026 0.000 0.707 164 N CB 0.436 38.953 38.487 0.051 0.000 1.732 164 N HN 0.055 nan 8.380 nan 0.000 0.640 165 A N 0.026 122.866 122.820 0.032 0.000 2.574 165 A HA 0.379 4.699 4.320 0.000 0.000 0.283 165 A C -0.383 177.219 177.584 0.030 0.000 1.270 165 A CA -0.302 51.751 52.037 0.026 0.000 0.945 165 A CB -0.741 18.273 19.000 0.024 0.000 1.127 165 A HN 0.412 nan 8.150 nan 0.000 0.522 166 L N 0.598 121.845 121.223 0.040 0.000 2.559 166 L HA -0.017 4.323 4.340 0.000 0.000 0.274 166 L C 1.329 178.219 176.870 0.034 0.000 1.205 166 L CA 0.153 55.021 54.840 0.047 0.000 0.907 166 L CB 0.459 42.562 42.059 0.074 0.000 1.153 166 L HN 0.546 nan 8.230 nan 0.000 0.490 167 Q N 2.691 122.506 119.800 0.025 0.000 2.349 167 Q HA 0.269 4.609 4.340 0.000 0.000 0.209 167 Q C 0.175 176.184 176.000 0.015 0.000 0.920 167 Q CA 0.472 56.285 55.803 0.016 0.000 0.901 167 Q CB 0.827 29.571 28.738 0.010 0.000 1.021 167 Q HN 0.816 nan 8.270 nan 0.000 0.519 168 A N 0.345 123.173 122.820 0.014 0.000 2.587 168 A HA 0.611 4.931 4.320 0.000 0.000 0.293 168 A C -1.643 175.939 177.584 -0.004 0.000 1.087 168 A CA -0.675 51.363 52.037 0.003 0.000 0.692 168 A CB 1.114 20.108 19.000 -0.009 0.000 1.291 168 A HN 0.165 nan 8.150 nan 0.000 0.407 169 L N 2.974 124.180 121.223 -0.028 0.000 2.321 169 L HA 0.364 4.704 4.340 0.000 0.000 0.272 169 L C -2.023 174.779 176.870 -0.114 0.000 1.050 169 L CA -1.661 53.140 54.840 -0.065 0.000 0.893 169 L CB 1.128 43.134 42.059 -0.087 0.000 1.272 169 L HN 0.525 nan 8.230 nan 0.000 0.435 170 P HA -0.004 nan 4.420 nan 0.000 0.269 170 P C -0.618 176.610 177.300 -0.119 0.000 1.215 170 P CA -0.349 62.692 63.100 -0.098 0.000 0.780 170 P CB 0.698 32.349 31.700 -0.082 0.000 0.898 171 D N 1.928 122.277 120.400 -0.084 0.000 2.601 171 D HA -0.116 4.524 4.640 0.000 0.000 0.229 171 D C 0.418 176.681 176.300 -0.063 0.000 1.140 171 D CA 0.785 54.747 54.000 -0.064 0.000 0.862 171 D CB -0.051 40.725 40.800 -0.040 0.000 1.192 171 D HN 0.417 nan 8.370 nan 0.000 0.480 172 D N 0.947 121.327 120.400 -0.033 0.000 2.955 172 D HA -0.172 4.468 4.640 0.000 0.000 0.226 172 D C 1.138 177.404 176.300 -0.057 0.000 1.178 172 D CA 1.077 55.071 54.000 -0.009 0.000 0.808 172 D CB -1.484 39.317 40.800 0.002 0.000 1.099 172 D HN 0.414 nan 8.370 nan 0.000 0.421 173 T N -1.434 113.006 114.554 -0.190 0.000 2.803 173 T HA -0.139 4.211 4.350 0.000 0.000 0.269 173 T C 1.335 175.799 174.700 -0.393 0.000 1.052 173 T CA 1.027 62.903 62.100 -0.373 0.000 1.136 173 T CB -0.171 68.292 68.868 -0.675 0.000 0.864 173 T HN 0.335 nan 8.240 nan 0.000 0.467 174 F N 0.046 120.076 119.950 0.132 0.000 2.668 174 F HA 0.431 4.959 4.527 0.000 0.000 0.301 174 F C 1.822 177.655 175.800 0.055 0.000 1.106 174 F CA -0.817 57.235 58.000 0.087 0.000 1.289 174 F CB 0.014 39.045 39.000 0.052 0.000 1.006 174 F HN -0.192 nan 8.300 nan 0.000 0.535 175 R N 1.071 121.666 120.500 0.159 0.000 2.154 175 R HA -0.199 4.141 4.340 0.000 0.000 0.236 175 R C 1.276 177.609 176.300 0.055 0.000 1.121 175 R CA 2.326 58.481 56.100 0.092 0.000 0.915 175 R CB -0.581 29.753 30.300 0.057 0.000 0.856 175 R HN 0.245 nan 8.270 nan 0.000 0.431 176 D N 0.780 121.221 120.400 0.069 0.000 2.263 176 D HA -0.091 4.549 4.640 0.000 0.000 0.208 176 D C 0.559 176.879 176.300 0.033 0.000 0.971 176 D CA 0.595 54.624 54.000 0.047 0.000 0.867 176 D CB -0.147 40.699 40.800 0.076 0.000 0.929 176 D HN 0.220 nan 8.370 nan 0.000 0.492 177 L N 0.954 122.209 121.223 0.052 0.000 2.505 177 L HA 0.153 4.493 4.340 0.000 0.000 0.275 177 L C 1.759 178.605 176.870 -0.041 0.000 1.264 177 L CA -0.397 54.446 54.840 0.004 0.000 1.148 177 L CB -0.111 41.945 42.059 -0.006 0.000 1.377 177 L HN -0.082 nan 8.230 nan 0.000 0.442 178 G N 1.357 110.128 108.800 -0.048 0.000 2.623 178 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 178 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 178 G C 1.128 175.997 174.900 -0.052 0.000 1.138 178 G CA -0.052 45.007 45.100 -0.069 0.000 0.794 178 G HN 0.536 nan 8.290 nan 0.000 0.535 179 N N -0.070 118.598 118.700 -0.053 0.000 2.236 179 N HA 0.111 4.851 4.740 0.000 0.000 0.196 179 N C 0.280 175.720 175.510 -0.117 0.000 1.114 179 N CA -0.396 52.621 53.050 -0.055 0.000 0.859 179 N CB 0.582 39.059 38.487 -0.017 0.000 0.982 179 N HN 0.153 nan 8.380 nan 0.000 0.493 180 L N 2.391 123.521 121.223 -0.155 0.000 2.667 180 L HA -0.048 4.292 4.340 0.000 0.000 0.278 180 L C 1.218 177.909 176.870 -0.299 0.000 1.217 180 L CA 0.948 55.637 54.840 -0.251 0.000 0.935 180 L CB 0.214 42.114 42.059 -0.264 0.000 1.193 180 L HN 0.223 nan 8.230 nan 0.000 0.493 181 T N 0.064 114.385 114.554 -0.388 0.000 3.004 181 T HA 0.266 4.616 4.350 0.000 0.000 0.266 181 T C 0.383 174.598 174.700 -0.808 0.000 0.986 181 T CA -0.021 61.791 62.100 -0.481 0.000 0.902 181 T CB -0.130 68.521 68.868 -0.362 0.000 1.118 181 T HN 0.563 nan 8.240 nan 0.000 0.522 182 H N 0.535 119.158 119.070 -0.746 0.000 3.177 182 H HA 0.480 5.036 4.556 0.000 0.000 0.314 182 H C -1.834 173.014 175.328 -0.801 0.000 1.059 182 H CA -0.797 54.733 56.048 -0.863 0.000 1.515 182 H CB 1.943 31.080 29.762 -1.042 0.000 1.672 182 H HN 0.100 nan 8.280 nan 0.000 0.514 183 L N 4.549 125.315 121.223 -0.762 0.000 2.316 183 L HA 0.436 4.777 4.340 0.000 0.000 0.280 183 L C -1.577 174.936 176.870 -0.595 0.000 1.006 183 L CA -0.414 54.051 54.840 -0.625 0.000 0.836 183 L CB 0.321 41.972 42.059 -0.681 0.000 1.221 183 L HN 0.240 nan 8.230 nan 0.000 0.418 184 F N 6.004 125.870 119.950 -0.140 0.000 2.388 184 F HA 0.458 4.985 4.527 0.000 0.000 0.358 184 F C 0.659 176.430 175.800 -0.048 0.000 1.122 184 F CA -0.426 57.591 58.000 0.028 0.000 1.056 184 F CB 1.252 40.378 39.000 0.211 0.000 1.155 184 F HN 0.334 nan 8.300 nan 0.000 0.461 185 L N 3.355 124.647 121.223 0.114 0.000 3.184 185 L HA 0.117 4.457 4.340 0.000 0.000 0.283 185 L C 0.560 177.396 176.870 -0.058 0.000 1.218 185 L CA -0.348 54.512 54.840 0.033 0.000 1.028 185 L CB -0.213 41.911 42.059 0.109 0.000 1.400 185 L HN 0.627 nan 8.230 nan 0.000 0.591 186 H N -0.310 118.691 119.070 -0.115 0.000 2.745 186 H HA 0.244 4.800 4.556 0.000 0.000 0.373 186 H C 1.025 176.254 175.328 -0.166 0.000 1.226 186 H CA 0.468 56.311 56.048 -0.342 0.000 1.435 186 H CB 0.819 29.950 29.762 -1.051 0.000 1.461 186 H HN 0.161 nan 8.280 nan 0.000 0.616 187 G N 1.244 110.004 108.800 -0.068 0.000 2.162 187 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 187 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 187 G C 0.305 175.189 174.900 -0.027 0.000 0.976 187 G CA 0.353 45.440 45.100 -0.022 0.000 0.655 187 G HN 0.746 nan 8.290 nan 0.000 0.533 188 N N -0.423 118.258 118.700 -0.031 0.000 2.577 188 N HA 0.499 5.239 4.740 0.000 0.000 0.296 188 N C 1.133 176.645 175.510 0.003 0.000 1.357 188 N CA -0.191 52.856 53.050 -0.005 0.000 0.896 188 N CB 0.203 38.697 38.487 0.012 0.000 1.102 188 N HN 0.263 nan 8.380 nan 0.000 0.506 189 R N 0.218 120.724 120.500 0.011 0.000 2.615 189 R HA 0.364 4.704 4.340 0.000 0.000 0.448 189 R C -0.523 175.783 176.300 0.010 0.000 1.009 189 R CA -0.336 55.768 56.100 0.008 0.000 1.111 189 R CB 0.473 30.778 30.300 0.008 0.000 1.461 189 R HN 0.377 nan 8.270 nan 0.000 0.587 190 I N 2.002 122.584 120.570 0.020 0.000 2.683 190 I HA -0.090 4.080 4.170 0.000 0.000 0.286 190 I C 1.605 177.727 176.117 0.009 0.000 1.175 190 I CA 0.919 62.235 61.300 0.027 0.000 1.429 190 I CB 0.908 38.941 38.000 0.054 0.000 1.371 190 I HN 0.212 nan 8.210 nan 0.000 0.569 191 S N 2.953 118.655 115.700 0.004 0.000 2.512 191 S HA 0.229 4.699 4.470 0.000 0.000 0.216 191 S C 0.385 174.973 174.600 -0.019 0.000 1.006 191 S CA 0.010 58.200 58.200 -0.017 0.000 0.915 191 S CB 0.226 63.419 63.200 -0.012 0.000 0.824 191 S HN 0.770 nan 8.310 nan 0.000 0.497 192 S N -0.348 115.360 115.700 0.013 0.000 2.597 192 S HA 0.542 5.012 4.470 0.000 0.000 0.274 192 S C -1.474 173.147 174.600 0.036 0.000 1.132 192 S CA -0.907 57.315 58.200 0.037 0.000 0.835 192 S CB 1.310 64.565 63.200 0.091 0.000 1.092 192 S HN 0.231 nan 8.310 nan 0.000 0.457 193 V N 2.742 122.684 119.914 0.047 0.000 2.304 193 V HA 0.532 4.652 4.120 0.000 0.000 0.278 193 V C -2.163 173.934 176.094 0.005 0.000 1.018 193 V CA -1.459 60.849 62.300 0.013 0.000 0.814 193 V CB 0.931 32.807 31.823 0.087 0.000 1.021 193 V HN 0.811 nan 8.190 nan 0.000 0.440 194 P HA 0.326 nan 4.420 nan 0.000 0.278 194 P C 0.682 178.021 177.300 0.064 0.000 1.258 194 P CA -0.343 62.761 63.100 0.007 0.000 0.811 194 P CB 1.773 33.444 31.700 -0.047 0.000 1.063 195 E N 0.556 120.870 120.200 0.190 0.000 2.035 195 E HA -0.268 4.082 4.350 0.000 0.000 0.204 195 E C 2.048 178.715 176.600 0.111 0.000 1.025 195 E CA 1.497 58.063 56.400 0.277 0.000 0.835 195 E CB -0.298 29.569 29.700 0.277 0.000 0.764 195 E HN 0.390 nan 8.360 nan 0.000 0.457 196 R N 1.102 121.628 120.500 0.043 0.000 2.179 196 R HA -0.161 4.180 4.340 0.000 0.000 0.238 196 R C 1.267 177.575 176.300 0.013 0.000 1.119 196 R CA 1.462 57.574 56.100 0.019 0.000 0.915 196 R CB -2.003 28.284 30.300 -0.022 0.000 0.870 196 R HN 0.209 nan 8.270 nan 0.000 0.432 197 A N 1.033 123.804 122.820 -0.082 0.000 2.587 197 A HA 0.216 4.536 4.320 0.000 0.000 0.233 197 A C 0.031 177.576 177.584 -0.065 0.000 1.049 197 A CA 0.343 52.264 52.037 -0.193 0.000 0.754 197 A CB -0.849 17.859 19.000 -0.487 0.000 0.977 197 A HN 0.512 nan 8.150 nan 0.000 0.509 198 F N -0.143 120.006 119.950 0.331 0.000 2.975 198 F HA -0.244 4.283 4.527 0.000 0.000 0.319 198 F C 1.295 177.212 175.800 0.197 0.000 0.976 198 F CA 0.533 58.688 58.000 0.259 0.000 1.072 198 F CB -1.348 37.786 39.000 0.224 0.000 1.165 198 F HN 0.805 nan 8.300 nan 0.000 0.758 199 R N 0.809 121.503 120.500 0.322 0.000 2.024 199 R HA 0.111 4.451 4.340 0.000 0.000 0.216 199 R C 2.252 178.672 176.300 0.200 0.000 1.259 199 R CA 0.783 57.019 56.100 0.226 0.000 1.001 199 R CB -0.569 29.819 30.300 0.147 0.000 0.881 199 R HN 0.350 nan 8.270 nan 0.000 0.459 200 G N 1.332 110.197 108.800 0.107 0.000 2.956 200 G HA2 -0.033 3.927 3.960 0.000 0.000 0.207 200 G HA3 -0.033 3.927 3.960 0.000 0.000 0.207 200 G C 0.875 175.723 174.900 -0.086 0.000 1.162 200 G CA -0.126 44.924 45.100 -0.083 0.000 0.796 200 G HN 0.096 nan 8.290 nan 0.000 0.527 201 L N 1.938 123.226 121.223 0.107 0.000 3.301 201 L HA 0.035 4.375 4.340 0.000 0.000 0.269 201 L C 0.835 177.763 176.870 0.097 0.000 1.240 201 L CA -0.279 54.596 54.840 0.059 0.000 1.038 201 L CB -1.152 40.923 42.059 0.027 0.000 1.406 201 L HN 0.395 nan 8.230 nan 0.000 0.409 202 H N -0.393 118.661 119.070 -0.026 0.000 2.871 202 H HA -0.077 4.479 4.556 0.000 0.000 0.377 202 H C 1.542 176.818 175.328 -0.086 0.000 1.307 202 H CA 0.210 56.232 56.048 -0.043 0.000 1.449 202 H CB 0.496 30.246 29.762 -0.020 0.000 1.452 202 H HN 0.465 nan 8.280 nan 0.000 0.619 203 S N -0.572 115.150 115.700 0.036 0.000 3.002 203 S HA -0.252 4.219 4.470 0.000 0.000 0.289 203 S C 0.268 174.782 174.600 -0.144 0.000 1.309 203 S CA 0.628 58.797 58.200 -0.052 0.000 1.195 203 S CB -1.859 61.322 63.200 -0.032 0.000 1.433 203 S HN 0.524 nan 8.310 nan 0.000 0.711 204 L N 1.788 122.906 121.223 -0.174 0.000 2.530 204 L HA 0.146 4.486 4.340 0.000 0.000 0.273 204 L C 0.797 177.465 176.870 -0.337 0.000 1.141 204 L CA 0.391 55.052 54.840 -0.299 0.000 0.905 204 L CB 0.358 42.225 42.059 -0.320 0.000 1.202 204 L HN 0.226 nan 8.230 nan 0.000 0.473 205 D N 4.126 124.270 120.400 -0.428 0.000 2.271 205 D HA 0.016 4.656 4.640 0.000 0.000 0.206 205 D C 0.283 176.306 176.300 -0.463 0.000 0.967 205 D CA 0.750 54.507 54.000 -0.406 0.000 0.867 205 D CB 0.346 40.892 40.800 -0.423 0.000 0.960 205 D HN 0.572 nan 8.370 nan 0.000 0.509 206 R N 0.523 120.648 120.500 -0.624 0.000 2.603 206 R HA 0.391 4.731 4.340 0.000 0.000 0.280 206 R C -1.297 174.594 176.300 -0.681 0.000 1.185 206 R CA -0.716 55.033 56.100 -0.585 0.000 1.039 206 R CB 0.056 30.039 30.300 -0.528 0.000 1.247 206 R HN -0.003 nan 8.270 nan 0.000 0.413 207 L N 1.579 122.441 121.223 -0.601 0.000 2.346 207 L HA 0.732 5.072 4.340 0.000 0.000 0.276 207 L C -1.376 175.247 176.870 -0.412 0.000 1.006 207 L CA -1.139 53.346 54.840 -0.593 0.000 0.817 207 L CB 1.801 43.462 42.059 -0.664 0.000 1.272 207 L HN 0.564 nan 8.230 nan 0.000 0.421 208 L N 4.581 125.653 121.223 -0.251 0.000 2.329 208 L HA 0.464 4.804 4.340 0.000 0.000 0.279 208 L C 0.165 177.086 176.870 0.085 0.000 1.014 208 L CA -0.474 54.390 54.840 0.041 0.000 0.814 208 L CB 2.058 44.295 42.059 0.296 0.000 1.257 208 L HN 0.791 nan 8.230 nan 0.000 0.424 209 L N 1.956 123.244 121.223 0.108 0.000 3.135 209 L HA 0.151 4.491 4.340 0.000 0.000 0.279 209 L C 0.818 177.646 176.870 -0.070 0.000 1.200 209 L CA -0.437 54.426 54.840 0.038 0.000 1.016 209 L CB -0.025 42.098 42.059 0.106 0.000 1.391 209 L HN 0.677 nan 8.230 nan 0.000 0.588 210 H N -0.423 118.547 119.070 -0.167 0.000 2.830 210 H HA -0.022 4.534 4.556 0.000 0.000 0.382 210 H C -0.093 175.069 175.328 -0.276 0.000 1.423 210 H CA 0.012 55.724 56.048 -0.560 0.000 1.464 210 H CB 0.306 29.036 29.762 -1.720 0.000 1.495 210 H HN 0.050 nan 8.280 nan 0.000 0.617 211 Q N -1.189 118.493 119.800 -0.196 0.000 2.461 211 Q HA -0.244 4.096 4.340 0.000 0.000 0.264 211 Q C -0.803 175.173 176.000 -0.040 0.000 1.085 211 Q CA 1.231 57.010 55.803 -0.040 0.000 1.006 211 Q CB -2.083 26.687 28.738 0.054 0.000 1.437 211 Q HN 0.758 nan 8.270 nan 0.000 0.514 212 N N -0.670 117.996 118.700 -0.056 0.000 2.563 212 N HA 0.392 5.132 4.740 0.000 0.000 0.288 212 N C 0.290 175.781 175.510 -0.031 0.000 1.246 212 N CA -0.744 52.288 53.050 -0.030 0.000 0.946 212 N CB 0.797 39.275 38.487 -0.016 0.000 1.213 212 N HN -0.001 nan 8.380 nan 0.000 0.578 213 R N 0.286 120.769 120.500 -0.029 0.000 2.893 213 R HA 0.249 4.590 4.340 0.000 0.000 0.317 213 R C -0.684 175.575 176.300 -0.069 0.000 1.239 213 R CA -0.225 55.847 56.100 -0.047 0.000 1.128 213 R CB 0.019 30.297 30.300 -0.036 0.000 1.377 213 R HN 0.224 nan 8.270 nan 0.000 0.583 214 V N 1.758 121.635 119.914 -0.062 0.000 2.420 214 V HA -0.078 4.042 4.120 0.000 0.000 0.274 214 V C 1.290 177.290 176.094 -0.158 0.000 1.003 214 V CA 0.567 62.824 62.300 -0.072 0.000 1.092 214 V CB 0.613 32.426 31.823 -0.016 0.000 1.002 214 V HN 0.485 nan 8.190 nan 0.000 0.473 215 A N 4.935 127.606 122.820 -0.249 0.000 1.901 215 A HA 0.152 4.473 4.320 0.000 0.000 0.210 215 A C 0.884 178.120 177.584 -0.579 0.000 1.208 215 A CA 0.616 52.355 52.037 -0.497 0.000 0.644 215 A CB 0.101 18.658 19.000 -0.738 0.000 0.863 215 A HN 0.792 nan 8.150 nan 0.000 0.454 216 H N -1.341 117.713 119.070 -0.026 0.000 2.637 216 H HA 0.560 5.116 4.556 0.000 0.000 0.363 216 H C -1.634 173.688 175.328 -0.010 0.000 1.131 216 H CA -0.777 55.261 56.048 -0.016 0.000 1.183 216 H CB 1.679 31.436 29.762 -0.010 0.000 1.637 216 H HN -0.022 nan 8.280 nan 0.000 0.531 217 V N 2.968 122.939 119.914 0.095 0.000 2.305 217 V HA 0.007 4.127 4.120 0.000 0.000 0.275 217 V C 0.130 176.195 176.094 -0.048 0.000 1.020 217 V CA -0.719 61.579 62.300 -0.004 0.000 0.811 217 V CB 0.275 32.067 31.823 -0.051 0.000 1.031 217 V HN 0.752 nan 8.190 nan 0.000 0.439 218 H N 8.018 127.024 119.070 -0.105 0.000 3.064 218 H HA 0.158 4.714 4.556 0.000 0.000 0.329 218 H C -2.191 173.013 175.328 -0.206 0.000 1.020 218 H CA -0.828 55.150 56.048 -0.116 0.000 1.402 218 H CB 0.925 30.643 29.762 -0.073 0.000 1.379 218 H HN 0.386 nan 8.280 nan 0.000 0.594 219 P HA -0.038 nan 4.420 nan 0.000 0.270 219 P C -0.176 176.476 177.300 -1.080 0.000 1.223 219 P CA 0.379 62.974 63.100 -0.841 0.000 0.785 219 P CB 0.551 31.794 31.700 -0.760 0.000 0.923 220 H N -0.879 117.931 119.070 -0.434 0.000 3.898 220 H HA -0.212 4.344 4.556 0.000 0.000 0.171 220 H C 1.419 176.614 175.328 -0.221 0.000 0.920 220 H CA 1.386 57.272 56.048 -0.270 0.000 1.238 220 H CB -2.408 27.221 29.762 -0.222 0.000 0.997 220 H HN 0.595 nan 8.280 nan 0.000 0.380 221 A N 0.707 123.335 122.820 -0.319 0.000 2.076 221 A HA -0.019 4.301 4.320 0.000 0.000 0.220 221 A C 1.744 179.355 177.584 0.045 0.000 1.160 221 A CA 1.490 53.414 52.037 -0.188 0.000 0.653 221 A CB -0.821 17.925 19.000 -0.422 0.000 0.801 221 A HN 0.401 nan 8.150 nan 0.000 0.455 222 F N -0.987 119.013 119.950 0.082 0.000 2.684 222 F HA 0.199 4.726 4.527 0.000 0.000 0.298 222 F C 1.275 177.106 175.800 0.053 0.000 1.120 222 F CA -0.595 57.444 58.000 0.066 0.000 1.332 222 F CB 0.299 39.295 39.000 -0.006 0.000 0.986 222 F HN 0.131 nan 8.300 nan 0.000 0.524 223 R N 2.304 122.930 120.500 0.210 0.000 5.015 223 R HA -0.038 4.302 4.340 0.000 0.000 0.181 223 R C -0.785 175.585 176.300 0.117 0.000 2.160 223 R CA 1.026 57.218 56.100 0.153 0.000 1.752 223 R CB -1.216 29.167 30.300 0.139 0.000 1.324 223 R HN 0.419 nan 8.270 nan 0.000 0.820 224 D N -0.688 119.771 120.400 0.099 0.000 4.431 224 D HA -0.122 4.519 4.640 0.000 0.000 0.102 224 D C -0.166 176.147 176.300 0.023 0.000 0.402 224 D CA -0.411 53.598 54.000 0.015 0.000 0.577 224 D CB -1.278 39.549 40.800 0.045 0.000 1.643 224 D HN 0.300 nan 8.370 nan 0.000 0.030 225 L N 1.493 122.749 121.223 0.055 0.000 2.848 225 L HA 0.557 4.898 4.340 0.000 0.000 0.240 225 L C 1.118 177.949 176.870 -0.066 0.000 1.232 225 L CA 0.546 55.380 54.840 -0.010 0.000 1.031 225 L CB -0.187 41.875 42.059 0.004 0.000 1.338 225 L HN 0.286 nan 8.230 nan 0.000 0.509 226 G N -0.434 108.336 108.800 -0.051 0.000 2.611 226 G HA2 0.212 4.173 3.960 0.000 0.000 0.273 226 G HA3 0.212 4.173 3.960 0.000 0.000 0.273 226 G C 0.709 175.561 174.900 -0.080 0.000 1.305 226 G CA -0.244 44.825 45.100 -0.053 0.000 1.010 226 G HN 0.482 nan 8.290 nan 0.000 0.509 227 R N -2.889 117.570 120.500 -0.068 0.000 3.961 227 R HA -0.215 4.125 4.340 0.000 0.000 0.457 227 R C 0.800 177.034 176.300 -0.109 0.000 0.854 227 R CA 1.046 57.098 56.100 -0.080 0.000 1.601 227 R CB -1.676 28.575 30.300 -0.082 0.000 2.259 227 R HN 0.380 nan 8.270 nan 0.000 0.486 228 L N 1.625 122.768 121.223 -0.133 0.000 2.513 228 L HA -0.019 4.321 4.340 0.000 0.000 0.272 228 L C 1.412 178.202 176.870 -0.134 0.000 1.187 228 L CA 0.738 55.467 54.840 -0.185 0.000 0.895 228 L CB 0.560 42.471 42.059 -0.247 0.000 1.147 228 L HN 0.081 nan 8.230 nan 0.000 0.483 229 M N 2.442 121.956 119.600 -0.143 0.000 2.325 229 M HA 0.109 4.589 4.480 0.000 0.000 0.265 229 M C 0.758 177.052 176.300 -0.010 0.000 1.094 229 M CA 0.770 56.028 55.300 -0.071 0.000 1.161 229 M CB -0.631 31.932 32.600 -0.061 0.000 1.358 229 M HN 0.759 nan 8.290 nan 0.000 0.446 230 T N 0.914 115.422 114.554 -0.077 0.000 2.991 230 T HA 0.546 4.896 4.350 0.000 0.000 0.303 230 T C -1.776 172.805 174.700 -0.198 0.000 1.015 230 T CA -0.660 61.425 62.100 -0.024 0.000 1.007 230 T CB 1.466 70.363 68.868 0.050 0.000 1.034 230 T HN 0.080 nan 8.240 nan 0.000 0.446 231 L N 5.396 126.559 121.223 -0.100 0.000 2.346 231 L HA 0.692 5.032 4.340 0.000 0.000 0.276 231 L C -1.852 175.124 176.870 0.177 0.000 1.006 231 L CA -0.693 54.066 54.840 -0.134 0.000 0.817 231 L CB 1.594 43.517 42.059 -0.227 0.000 1.272 231 L HN 0.797 nan 8.230 nan 0.000 0.421 232 Y N 6.010 126.315 120.300 0.009 0.000 2.350 232 Y HA 0.439 4.989 4.550 0.000 0.000 0.338 232 Y C 0.299 176.247 175.900 0.079 0.000 0.961 232 Y CA -0.946 57.227 58.100 0.122 0.000 1.100 232 Y CB 1.941 40.525 38.460 0.206 0.000 1.179 232 Y HN 0.533 nan 8.280 nan 0.000 0.454 233 L N 4.635 126.013 121.223 0.259 0.000 3.259 233 L HA 0.125 4.465 4.340 0.000 0.000 0.292 233 L C -0.048 176.896 176.870 0.123 0.000 1.219 233 L CA -0.324 54.609 54.840 0.155 0.000 1.035 233 L CB 0.385 42.559 42.059 0.192 0.000 1.424 233 L HN 0.461 nan 8.230 nan 0.000 0.603 234 F N 1.093 121.122 119.950 0.131 0.000 2.589 234 F HA 0.450 4.977 4.527 0.000 0.000 0.352 234 F C 1.038 176.892 175.800 0.090 0.000 1.168 234 F CA -0.375 57.673 58.000 0.080 0.000 1.353 234 F CB 0.009 38.992 39.000 -0.029 0.000 1.116 234 F HN 0.061 nan 8.300 nan 0.000 0.608 235 A N 2.751 125.744 122.820 0.287 0.000 2.108 235 A HA -0.232 4.088 4.320 0.000 0.000 0.270 235 A C 0.336 177.924 177.584 0.007 0.000 1.390 235 A CA 0.770 52.897 52.037 0.151 0.000 0.729 235 A CB -2.046 17.091 19.000 0.228 0.000 1.185 235 A HN 0.955 nan 8.150 nan 0.000 0.318 236 N N 0.383 119.062 118.700 -0.034 0.000 1.958 236 N HA -0.001 4.739 4.740 0.000 0.000 0.223 236 N C 0.126 175.557 175.510 -0.132 0.000 1.395 236 N CA 0.444 53.448 53.050 -0.077 0.000 0.737 236 N CB 0.314 38.764 38.487 -0.062 0.000 1.155 236 N HN 0.816 nan 8.380 nan 0.000 0.529 237 N N 1.168 119.769 118.700 -0.165 0.000 2.727 237 N HA -0.180 4.560 4.740 0.000 0.000 0.251 237 N C -1.198 174.146 175.510 -0.278 0.000 1.040 237 N CA 0.575 53.506 53.050 -0.198 0.000 0.712 237 N CB -1.242 37.160 38.487 -0.143 0.000 0.912 237 N HN 0.382 nan 8.380 nan 0.000 0.545 238 L N 0.769 121.738 121.223 -0.424 0.000 2.313 238 L HA 0.285 4.625 4.340 0.000 0.000 0.283 238 L C 1.421 177.918 176.870 -0.621 0.000 1.013 238 L CA -0.502 54.036 54.840 -0.503 0.000 0.816 238 L CB 1.725 43.420 42.059 -0.607 0.000 1.236 238 L HN 0.024 nan 8.230 nan 0.000 0.419 239 S N 2.074 117.582 115.700 -0.320 0.000 2.371 239 S HA 0.309 4.779 4.470 0.000 0.000 0.221 239 S C 0.355 174.976 174.600 0.035 0.000 1.036 239 S CA 0.590 58.696 58.200 -0.156 0.000 0.965 239 S CB 0.371 63.547 63.200 -0.040 0.000 0.845 239 S HN 0.724 nan 8.310 nan 0.000 0.475 240 A N 0.417 123.309 122.820 0.119 0.000 2.594 240 A HA 0.615 4.935 4.320 0.000 0.000 0.296 240 A C -1.864 175.904 177.584 0.307 0.000 1.056 240 A CA -0.685 51.596 52.037 0.406 0.000 0.693 240 A CB 0.658 19.823 19.000 0.274 0.000 1.278 240 A HN 0.120 nan 8.150 nan 0.000 0.408 241 L N 2.150 123.595 121.223 0.371 0.000 2.334 241 L HA 0.588 4.929 4.340 0.000 0.000 0.277 241 L C -1.819 175.101 176.870 0.082 0.000 1.075 241 L CA -1.345 53.606 54.840 0.185 0.000 0.804 241 L CB 0.318 42.468 42.059 0.152 0.000 1.174 241 L HN 0.559 nan 8.230 nan 0.000 0.438 242 P HA 0.168 nan 4.420 nan 0.000 0.281 242 P C 0.501 177.779 177.300 -0.038 0.000 1.274 242 P CA -0.133 62.956 63.100 -0.018 0.000 0.794 242 P CB 0.430 32.084 31.700 -0.076 0.000 1.201 243 T N -0.668 113.857 114.554 -0.048 0.000 2.673 243 T HA -0.078 4.272 4.350 0.000 0.000 0.248 243 T C 1.290 175.948 174.700 -0.070 0.000 1.080 243 T CA 0.958 63.040 62.100 -0.030 0.000 1.203 243 T CB -0.815 68.049 68.868 -0.007 0.000 0.893 243 T HN 0.454 nan 8.240 nan 0.000 0.404 244 E N 1.416 121.539 120.200 -0.127 0.000 2.501 244 E HA -0.012 4.338 4.350 0.000 0.000 0.203 244 E C 2.087 178.573 176.600 -0.190 0.000 1.072 244 E CA 0.240 56.549 56.400 -0.152 0.000 0.885 244 E CB -0.222 29.317 29.700 -0.270 0.000 0.813 244 E HN 0.436 nan 8.360 nan 0.000 0.556 245 A N 1.117 123.808 122.820 -0.215 0.000 1.842 245 A HA -0.203 4.118 4.320 0.000 0.000 0.217 245 A C 1.864 179.397 177.584 -0.085 0.000 1.206 245 A CA 1.298 53.199 52.037 -0.226 0.000 0.630 245 A CB -0.475 18.400 19.000 -0.209 0.000 0.839 245 A HN 0.203 nan 8.150 nan 0.000 0.447 246 L N -0.202 120.905 121.223 -0.193 0.000 2.610 246 L HA 0.147 4.487 4.340 0.000 0.000 0.232 246 L C 2.587 179.427 176.870 -0.050 0.000 1.149 246 L CA 0.936 55.587 54.840 -0.314 0.000 0.872 246 L CB -0.887 40.435 42.059 -1.229 0.000 0.992 246 L HN 0.435 nan 8.230 nan 0.000 0.447 247 A N 0.776 123.623 122.820 0.046 0.000 1.865 247 A HA -0.117 4.203 4.320 0.000 0.000 0.217 247 A C 0.106 177.783 177.584 0.156 0.000 1.191 247 A CA 1.621 53.749 52.037 0.151 0.000 0.623 247 A CB -1.799 17.257 19.000 0.094 0.000 0.826 247 A HN 0.358 nan 8.150 nan 0.000 0.444 248 P HA -0.029 nan 4.420 nan 0.000 0.225 248 P C 0.313 177.670 177.300 0.096 0.000 1.148 248 P CA 0.549 63.714 63.100 0.108 0.000 0.779 248 P CB -0.176 31.596 31.700 0.120 0.000 0.780 249 L N 0.245 121.539 121.223 0.118 0.000 2.974 249 L HA 0.043 4.384 4.340 0.000 0.000 0.250 249 L C 1.287 178.245 176.870 0.146 0.000 1.376 249 L CA -0.353 54.541 54.840 0.091 0.000 1.170 249 L CB -0.976 41.114 42.059 0.052 0.000 1.577 249 L HN 0.054 nan 8.230 nan 0.000 0.429 250 R N 2.102 122.663 120.500 0.102 0.000 2.590 250 R HA 0.195 4.535 4.340 0.000 0.000 0.274 250 R C 0.856 177.186 176.300 0.050 0.000 1.061 250 R CA 1.114 57.262 56.100 0.081 0.000 1.081 250 R CB 0.692 31.018 30.300 0.042 0.000 0.984 250 R HN 0.423 nan 8.270 nan 0.000 0.448 251 A N 2.511 125.356 122.820 0.041 0.000 3.383 251 A HA -0.229 4.091 4.320 0.000 0.000 0.264 251 A C 0.068 177.665 177.584 0.022 0.000 1.154 251 A CA 0.797 52.837 52.037 0.005 0.000 1.179 251 A CB -1.904 17.084 19.000 -0.021 0.000 1.133 251 A HN 0.634 nan 8.150 nan 0.000 0.933 252 L N -0.052 121.235 121.223 0.107 0.000 2.439 252 L HA 0.487 4.827 4.340 0.000 0.000 0.269 252 L C 1.107 178.086 176.870 0.182 0.000 1.179 252 L CA 1.529 56.453 54.840 0.141 0.000 0.828 252 L CB 0.592 42.779 42.059 0.213 0.000 1.106 252 L HN 0.411 nan 8.230 nan 0.000 0.467 253 Q N 2.915 122.755 119.800 0.066 0.000 2.254 253 Q HA 0.218 4.558 4.340 0.000 0.000 0.259 253 Q C -1.168 174.662 176.000 -0.284 0.000 0.815 253 Q CA 0.167 55.853 55.803 -0.195 0.000 0.961 253 Q CB 1.053 29.499 28.738 -0.487 0.000 1.140 253 Q HN 0.639 nan 8.270 nan 0.000 0.502 254 Y N 0.574 121.022 120.300 0.247 0.000 2.354 254 Y HA 0.500 5.050 4.550 0.000 0.000 0.330 254 Y C -1.131 174.907 175.900 0.230 0.000 1.011 254 Y CA -1.083 57.164 58.100 0.245 0.000 1.099 254 Y CB 1.970 40.538 38.460 0.180 0.000 1.179 254 Y HN -0.073 nan 8.280 nan 0.000 0.442 255 L N 4.717 126.179 121.223 0.399 0.000 2.406 255 L HA 0.625 4.965 4.340 0.000 0.000 0.272 255 L C -1.221 175.790 176.870 0.236 0.000 0.980 255 L CA -0.656 54.321 54.840 0.229 0.000 0.831 255 L CB 1.315 43.383 42.059 0.016 0.000 1.253 255 L HN 0.584 nan 8.230 nan 0.000 0.406 256 R N 6.162 126.821 120.500 0.265 0.000 2.275 256 R HA 0.477 4.817 4.340 0.000 0.000 0.326 256 R C -0.223 176.228 176.300 0.251 0.000 0.973 256 R CA -0.353 55.849 56.100 0.169 0.000 0.854 256 R CB 1.020 31.294 30.300 -0.043 0.000 1.156 256 R HN 0.707 nan 8.270 nan 0.000 0.487 257 L N 1.341 122.701 121.223 0.228 0.000 2.959 257 L HA 0.203 4.543 4.340 0.000 0.000 0.259 257 L C 0.548 177.703 176.870 0.476 0.000 1.185 257 L CA -0.264 54.801 54.840 0.374 0.000 0.998 257 L CB -0.021 42.221 42.059 0.304 0.000 1.337 257 L HN 0.527 nan 8.230 nan 0.000 0.555 258 N N 1.057 119.937 118.700 0.300 0.000 2.354 258 N HA -0.050 4.690 4.740 0.000 0.000 0.246 258 N C 0.265 175.941 175.510 0.276 0.000 1.285 258 N CA 0.659 53.861 53.050 0.254 0.000 0.925 258 N CB 0.601 39.129 38.487 0.068 0.000 1.174 258 N HN 0.103 nan 8.380 nan 0.000 0.478 259 D N 0.556 121.076 120.400 0.200 0.000 2.718 259 D HA -0.178 4.462 4.640 0.000 0.000 0.242 259 D C -1.232 175.107 176.300 0.065 0.000 1.123 259 D CA 0.669 54.753 54.000 0.140 0.000 0.690 259 D CB -1.102 39.804 40.800 0.177 0.000 1.059 259 D HN 0.492 nan 8.370 nan 0.000 0.429 260 N N 0.379 119.066 118.700 -0.020 0.000 2.277 260 N HA 0.255 4.995 4.740 0.000 0.000 0.286 260 N C -2.584 172.713 175.510 -0.355 0.000 1.140 260 N CA -0.996 51.854 53.050 -0.332 0.000 0.799 260 N CB 2.429 40.457 38.487 -0.766 0.000 1.596 260 N HN -0.124 nan 8.380 nan 0.000 0.473 261 P HA 0.045 nan 4.420 nan 0.000 0.232 261 P C -0.546 176.678 177.300 -0.125 0.000 1.738 261 P CA -0.107 62.900 63.100 -0.155 0.000 0.948 261 P CB -1.008 30.615 31.700 -0.127 0.000 1.943 262 W N 1.265 122.585 121.300 0.035 0.000 2.712 262 W HA 0.090 4.750 4.660 0.000 0.000 0.345 262 W C 0.989 177.531 176.519 0.038 0.000 1.424 262 W CA -0.440 56.929 57.345 0.040 0.000 1.375 262 W CB 0.231 29.722 29.460 0.051 0.000 1.483 262 W HN 0.025 nan 8.180 nan 0.000 0.561 263 V N 5.931 126.008 119.914 0.272 0.000 2.583 263 V HA 0.233 4.353 4.120 0.000 0.000 0.287 263 V C -0.183 176.022 176.094 0.184 0.000 1.051 263 V CA -0.532 61.871 62.300 0.172 0.000 1.010 263 V CB 0.743 32.634 31.823 0.114 0.000 0.988 263 V HN 0.631 nan 8.190 nan 0.000 0.478 264 c N 6.868 125.544 118.600 0.126 0.000 2.842 264 c HA 0.529 5.099 4.570 0.000 0.000 0.311 264 c C -0.067 174.051 174.090 0.046 0.000 1.312 264 c CA -0.864 55.521 56.329 0.093 0.000 1.651 264 c CB -1.844 40.715 42.510 0.082 0.000 1.826 264 c HN 1.051 nan 8.230 nan 0.000 0.491 265 D N -1.098 119.329 120.400 0.046 0.000 2.621 265 D HA 0.307 4.947 4.640 0.000 0.000 0.255 265 D C 1.037 177.340 176.300 0.006 0.000 1.122 265 D CA -0.621 53.390 54.000 0.017 0.000 1.096 265 D CB 0.148 40.963 40.800 0.024 0.000 1.282 265 D HN 0.135 nan 8.370 nan 0.000 0.619 266 c N -0.633 117.961 118.600 -0.010 0.000 2.396 266 c HA -0.180 4.390 4.570 0.000 0.000 0.279 266 c C 2.450 176.549 174.090 0.015 0.000 1.229 266 c CA 1.484 57.803 56.329 -0.017 0.000 1.801 266 c CB -1.569 40.931 42.510 -0.016 0.000 2.050 266 c HN 0.754 nan 8.230 nan 0.000 0.491 267 R N 1.788 122.309 120.500 0.035 0.000 2.249 267 R HA -0.051 4.289 4.340 0.000 0.000 0.230 267 R C 1.755 178.105 176.300 0.083 0.000 1.121 267 R CA 1.724 57.859 56.100 0.058 0.000 0.997 267 R CB -0.340 30.000 30.300 0.067 0.000 0.867 267 R HN 0.461 nan 8.270 nan 0.000 0.465 268 A N 0.904 123.774 122.820 0.083 0.000 2.178 268 A HA 0.136 4.457 4.320 0.000 0.000 0.211 268 A C 1.837 179.508 177.584 0.144 0.000 1.157 268 A CA -0.065 52.041 52.037 0.115 0.000 0.780 268 A CB -0.197 18.870 19.000 0.113 0.000 0.828 268 A HN 0.317 nan 8.150 nan 0.000 0.476 269 R N 0.534 121.097 120.500 0.105 0.000 2.136 269 R HA -0.183 4.157 4.340 0.000 0.000 0.242 269 R C -0.475 175.982 176.300 0.261 0.000 1.131 269 R CA 2.335 58.532 56.100 0.161 0.000 0.937 269 R CB -1.628 28.718 30.300 0.076 0.000 0.863 269 R HN 0.455 nan 8.270 nan 0.000 0.435 270 P HA -0.234 nan 4.420 nan 0.000 0.217 270 P C 1.502 178.923 177.300 0.202 0.000 1.162 270 P CA 1.461 64.663 63.100 0.170 0.000 0.901 270 P CB -0.124 31.639 31.700 0.105 0.000 0.793 271 L N -1.195 120.122 121.223 0.156 0.000 2.027 271 L HA -0.052 4.288 4.340 0.000 0.000 0.206 271 L C 2.719 179.698 176.870 0.181 0.000 1.074 271 L CA 1.578 56.485 54.840 0.112 0.000 0.745 271 L CB -1.727 40.312 42.059 -0.033 0.000 0.898 271 L HN -0.053 nan 8.230 nan 0.000 0.433 272 W N 0.621 121.932 121.300 0.019 0.000 2.302 272 W HA -0.335 4.325 4.660 0.000 0.000 0.320 272 W C 2.357 178.910 176.519 0.057 0.000 1.241 272 W CA 3.063 60.419 57.345 0.017 0.000 1.264 272 W CB -0.666 28.799 29.460 0.008 0.000 1.154 272 W HN 0.293 nan 8.180 nan 0.000 0.483 273 A N -0.237 122.744 122.820 0.268 0.000 1.851 273 A HA -0.272 4.048 4.320 0.000 0.000 0.216 273 A C 1.804 179.340 177.584 -0.079 0.000 1.195 273 A CA 1.788 53.838 52.037 0.021 0.000 0.622 273 A CB -1.949 17.197 19.000 0.244 0.000 0.831 273 A HN 0.670 nan 8.150 nan 0.000 0.444 274 W N 0.465 121.713 121.300 -0.086 0.000 2.331 274 W HA -0.202 4.458 4.660 0.000 0.000 0.291 274 W C 1.702 178.150 176.519 -0.118 0.000 1.214 274 W CA 1.997 59.289 57.345 -0.088 0.000 1.228 274 W CB -0.154 29.257 29.460 -0.081 0.000 1.135 274 W HN 0.293 nan 8.180 nan 0.000 0.537 275 L N 0.019 121.277 121.223 0.057 0.000 2.109 275 L HA -0.222 4.118 4.340 0.000 0.000 0.207 275 L C 2.860 179.576 176.870 -0.257 0.000 1.086 275 L CA 0.919 55.725 54.840 -0.057 0.000 0.760 275 L CB -0.914 41.130 42.059 -0.025 0.000 0.910 275 L HN -0.013 nan 8.230 nan 0.000 0.437 276 Q N 0.693 120.230 119.800 -0.439 0.000 2.030 276 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 276 Q C 2.152 177.958 176.000 -0.323 0.000 0.986 276 Q CA 2.019 57.552 55.803 -0.451 0.000 0.843 276 Q CB -0.362 27.976 28.738 -0.666 0.000 0.904 276 Q HN 0.589 nan 8.270 nan 0.000 0.420 277 K N -0.250 119.951 120.400 -0.332 0.000 2.103 277 K HA -0.072 4.248 4.320 0.000 0.000 0.204 277 K C 0.642 177.038 176.600 -0.340 0.000 1.052 277 K CA -0.111 55.999 56.287 -0.294 0.000 0.945 277 K CB -0.392 31.952 32.500 -0.260 0.000 0.722 277 K HN -0.081 nan 8.250 nan 0.000 0.443 278 F N 3.408 122.907 119.950 -0.752 0.000 2.322 278 F HA -0.165 4.362 4.527 0.000 0.000 0.429 278 F C 1.074 176.634 175.800 -0.400 0.000 0.916 278 F CA 0.449 58.022 58.000 -0.711 0.000 1.090 278 F CB 0.446 38.864 39.000 -0.969 0.000 0.867 278 F HN 0.092 nan 8.300 nan 0.000 0.518 279 R N 3.311 123.298 120.500 -0.855 0.000 2.140 279 R HA 0.126 4.467 4.340 0.000 0.000 0.213 279 R C 1.667 177.410 176.300 -0.928 0.000 1.059 279 R CA 0.449 56.132 56.100 -0.694 0.000 1.000 279 R CB -0.373 29.660 30.300 -0.444 0.000 0.910 279 R HN 0.774 nan 8.270 nan 0.000 0.455 280 G N 0.236 108.047 108.800 -1.649 0.000 2.466 280 G HA2 -0.054 3.907 3.960 0.000 0.000 0.279 280 G HA3 -0.054 3.907 3.960 0.000 0.000 0.279 280 G C -0.589 173.837 174.900 -0.789 0.000 1.410 280 G CA -0.382 43.991 45.100 -1.212 0.000 1.065 280 G HN 0.160 nan 8.290 nan 0.000 0.547 281 S N -0.900 114.666 115.700 -0.223 0.000 2.438 281 S HA 0.546 5.016 4.470 0.000 0.000 0.316 281 S C 0.412 175.269 174.600 0.429 0.000 1.084 281 S CA -0.155 58.104 58.200 0.098 0.000 1.107 281 S CB 0.345 63.636 63.200 0.152 0.000 0.981 281 S HN 1.031 nan 8.310 nan 0.000 0.466 282 S N 3.979 119.914 115.700 0.392 0.000 2.745 282 S HA 0.793 5.264 4.470 0.000 0.000 0.292 282 S C 0.521 175.234 174.600 0.188 0.000 1.127 282 S CA -0.169 58.237 58.200 0.343 0.000 1.007 282 S CB 1.090 64.476 63.200 0.310 0.000 1.165 282 S HN 0.907 nan 8.310 nan 0.000 0.544 283 S N -0.235 115.540 115.700 0.124 0.000 2.816 283 S HA 0.547 5.017 4.470 0.000 0.000 0.253 283 S C -0.747 173.876 174.600 0.038 0.000 1.055 283 S CA -0.891 57.344 58.200 0.059 0.000 1.032 283 S CB -0.184 63.035 63.200 0.031 0.000 1.270 283 S HN 0.812 nan 8.310 nan 0.000 0.587 284 E N 0.129 120.342 120.200 0.023 0.000 2.166 284 E HA 0.540 4.890 4.350 0.000 0.000 0.275 284 E C -1.539 175.075 176.600 0.024 0.000 0.941 284 E CA -0.725 55.686 56.400 0.019 0.000 0.784 284 E CB 2.014 31.725 29.700 0.019 0.000 1.115 284 E HN 0.351 nan 8.360 nan 0.000 0.399 285 V N 5.499 125.391 119.914 -0.037 0.000 2.217 285 V HA 0.183 4.303 4.120 0.000 0.000 0.264 285 V C -2.089 173.983 176.094 -0.037 0.000 1.107 285 V CA -1.644 60.559 62.300 -0.161 0.000 0.913 285 V CB 0.290 31.831 31.823 -0.470 0.000 1.153 285 V HN 0.532 nan 8.190 nan 0.000 0.469 286 P HA 0.068 nan 4.420 nan 0.000 0.269 286 P C 0.128 177.581 177.300 0.255 0.000 1.252 286 P CA -0.071 63.135 63.100 0.177 0.000 0.780 286 P CB 0.455 32.254 31.700 0.166 0.000 0.829 287 c N 3.825 122.532 118.600 0.179 0.000 2.634 287 c HA 0.102 4.672 4.570 0.000 0.000 0.418 287 c C 2.023 176.209 174.090 0.161 0.000 1.373 287 c CA 0.509 56.956 56.329 0.196 0.000 1.756 287 c CB -0.807 41.778 42.510 0.126 0.000 2.589 287 c HN 0.662 nan 8.230 nan 0.000 0.602 288 S N 1.499 117.294 115.700 0.159 0.000 2.730 288 S HA 0.538 5.008 4.470 0.000 0.000 0.244 288 S C -0.423 174.222 174.600 0.075 0.000 1.022 288 S CA -0.233 58.027 58.200 0.100 0.000 1.014 288 S CB -0.109 63.140 63.200 0.082 0.000 0.963 288 S HN 0.667 nan 8.310 nan 0.000 0.540 289 L N 1.298 122.572 121.223 0.085 0.000 2.765 289 L HA 0.478 4.818 4.340 0.000 0.000 0.254 289 L C -2.871 174.040 176.870 0.069 0.000 0.939 289 L CA -0.948 53.930 54.840 0.064 0.000 0.949 289 L CB 1.787 43.877 42.059 0.053 0.000 1.521 289 L HN -0.114 nan 8.230 nan 0.000 0.434 290 P HA 0.202 nan 4.420 nan 0.000 0.275 290 P C -0.835 176.486 177.300 0.035 0.000 1.266 290 P CA -0.286 62.836 63.100 0.036 0.000 0.793 290 P CB 0.729 32.445 31.700 0.027 0.000 1.074 291 Q N -0.140 119.677 119.800 0.028 0.000 2.870 291 Q HA -0.028 4.312 4.340 0.000 0.000 0.193 291 Q C 1.189 177.203 176.000 0.023 0.000 1.148 291 Q CA 0.439 56.258 55.803 0.026 0.000 1.212 291 Q CB -0.076 28.674 28.738 0.021 0.000 1.290 291 Q HN 0.534 nan 8.270 nan 0.000 0.686 292 R N -2.038 118.475 120.500 0.021 0.000 4.002 292 R HA -0.279 4.061 4.340 0.000 0.000 0.443 292 R C 0.387 176.699 176.300 0.020 0.000 0.770 292 R CA 2.090 58.200 56.100 0.017 0.000 1.648 292 R CB -1.574 28.733 30.300 0.013 0.000 2.287 292 R HN 0.503 nan 8.270 nan 0.000 0.454 293 L N -0.358 120.881 121.223 0.026 0.000 2.840 293 L HA 0.617 4.957 4.340 0.000 0.000 0.249 293 L C 0.572 177.468 176.870 0.043 0.000 1.119 293 L CA 0.728 55.587 54.840 0.031 0.000 0.930 293 L CB 0.652 42.728 42.059 0.029 0.000 1.295 293 L HN 0.507 nan 8.230 nan 0.000 0.534 294 A N -0.377 122.469 122.820 0.043 0.000 2.546 294 A HA 0.427 4.747 4.320 0.000 0.000 0.243 294 A C 1.523 179.135 177.584 0.048 0.000 1.063 294 A CA 0.808 52.875 52.037 0.050 0.000 0.757 294 A CB -0.620 18.406 19.000 0.043 0.000 0.991 294 A HN 0.948 nan 8.150 nan 0.000 0.503 295 G N 2.115 110.949 108.800 0.058 0.000 2.279 295 G HA2 -0.223 3.737 3.960 0.000 0.000 0.223 295 G HA3 -0.223 3.737 3.960 0.000 0.000 0.223 295 G C 0.551 175.483 174.900 0.053 0.000 1.015 295 G CA 0.359 45.489 45.100 0.051 0.000 0.621 295 G HN 0.913 nan 8.290 nan 0.000 0.506 296 R N 0.964 121.497 120.500 0.054 0.000 2.582 296 R HA 0.491 4.832 4.340 0.000 0.000 0.271 296 R C -0.675 175.663 176.300 0.063 0.000 1.078 296 R CA -0.076 56.056 56.100 0.053 0.000 1.127 296 R CB 0.594 30.924 30.300 0.049 0.000 1.038 296 R HN 0.234 nan 8.270 nan 0.000 0.500 297 D N 1.954 122.388 120.400 0.056 0.000 2.274 297 D HA 0.019 4.659 4.640 0.000 0.000 0.239 297 D C 0.727 177.061 176.300 0.058 0.000 1.104 297 D CA -0.472 53.557 54.000 0.049 0.000 0.840 297 D CB 1.232 42.053 40.800 0.035 0.000 1.100 297 D HN 0.264 nan 8.370 nan 0.000 0.477 298 L N 4.618 125.867 121.223 0.042 0.000 2.197 298 L HA -0.171 4.169 4.340 0.000 0.000 0.215 298 L C 1.855 178.803 176.870 0.129 0.000 1.095 298 L CA 1.728 56.624 54.840 0.092 0.000 0.764 298 L CB -0.263 41.792 42.059 -0.007 0.000 0.897 298 L HN 0.450 nan 8.230 nan 0.000 0.436 299 K N -0.680 119.738 120.400 0.029 0.000 2.362 299 K HA -0.074 4.246 4.320 0.000 0.000 0.200 299 K C 1.580 178.197 176.600 0.028 0.000 1.046 299 K CA 0.890 57.170 56.287 -0.011 0.000 0.952 299 K CB -0.032 32.456 32.500 -0.020 0.000 0.753 299 K HN 0.444 nan 8.250 nan 0.000 0.466 300 R N 0.076 120.629 120.500 0.090 0.000 2.476 300 R HA 0.249 4.590 4.340 0.000 0.000 0.276 300 R C 0.152 176.555 176.300 0.171 0.000 0.941 300 R CA -0.204 55.959 56.100 0.105 0.000 1.088 300 R CB 0.502 30.839 30.300 0.062 0.000 1.216 300 R HN 0.009 nan 8.270 nan 0.000 0.533 301 L N 1.399 122.770 121.223 0.247 0.000 2.426 301 L HA 0.209 4.549 4.340 0.000 0.000 0.271 301 L C 0.637 177.686 176.870 0.298 0.000 1.169 301 L CA -0.334 54.629 54.840 0.205 0.000 0.836 301 L CB 0.770 42.910 42.059 0.134 0.000 1.112 301 L HN 0.069 nan 8.230 nan 0.000 0.465 302 A N 2.456 125.347 122.820 0.117 0.000 2.351 302 A HA 0.483 4.804 4.320 0.000 0.000 0.257 302 A C 1.198 178.671 177.584 -0.186 0.000 1.087 302 A CA 0.263 52.358 52.037 0.096 0.000 0.798 302 A CB 0.705 19.726 19.000 0.036 0.000 1.033 302 A HN 0.954 nan 8.150 nan 0.000 0.488 303 A N 1.605 124.246 122.820 -0.297 0.000 1.958 303 A HA -0.208 4.112 4.320 0.000 0.000 0.221 303 A C 1.480 178.749 177.584 -0.525 0.000 1.178 303 A CA 2.007 53.528 52.037 -0.860 0.000 0.642 303 A CB -0.723 17.975 19.000 -0.503 0.000 0.816 303 A HN 1.010 nan 8.150 nan 0.000 0.453 304 N N -0.855 117.685 118.700 -0.266 0.000 2.322 304 N HA 0.004 4.744 4.740 0.000 0.000 0.216 304 N C -0.017 175.403 175.510 -0.150 0.000 1.144 304 N CA 0.485 53.425 53.050 -0.183 0.000 0.830 304 N CB -0.066 38.358 38.487 -0.106 0.000 1.034 304 N HN 0.367 nan 8.380 nan 0.000 0.484 305 D N 0.381 120.670 120.400 -0.186 0.000 2.305 305 D HA 0.119 4.760 4.640 0.000 0.000 0.206 305 D C 0.212 176.440 176.300 -0.120 0.000 0.974 305 D CA 0.202 54.131 54.000 -0.118 0.000 0.871 305 D CB 0.691 41.436 40.800 -0.092 0.000 0.947 305 D HN 0.334 nan 8.370 nan 0.000 0.516 306 L N 2.308 123.420 121.223 -0.185 0.000 2.302 306 L HA 0.186 4.526 4.340 0.000 0.000 0.285 306 L C 0.726 177.533 176.870 -0.105 0.000 1.090 306 L CA -0.315 54.438 54.840 -0.144 0.000 0.866 306 L CB 0.715 42.650 42.059 -0.207 0.000 1.244 306 L HN -0.224 nan 8.230 nan 0.000 0.435 307 Q N 1.602 121.364 119.800 -0.063 0.000 3.067 307 Q HA 0.461 4.801 4.340 0.000 0.000 0.200 307 Q C 0.801 176.786 176.000 -0.026 0.000 1.068 307 Q CA -0.192 55.584 55.803 -0.046 0.000 0.800 307 Q CB 0.619 29.335 28.738 -0.036 0.000 2.832 307 Q HN 0.678 nan 8.270 nan 0.000 0.405 308 G N 0.397 109.187 108.800 -0.017 0.000 2.333 308 G HA2 -0.246 3.714 3.960 0.000 0.000 0.296 308 G HA3 -0.246 3.714 3.960 0.000 0.000 0.296 308 G C 0.306 175.203 174.900 -0.006 0.000 1.059 308 G CA 0.327 45.423 45.100 -0.007 0.000 1.050 308 G HN 0.387 nan 8.290 nan 0.000 0.508 309 c N -0.079 118.515 118.600 -0.010 0.000 2.757 309 c HA 0.673 5.243 4.570 0.000 0.000 0.303 309 c C 2.182 176.271 174.090 -0.001 0.000 1.745 309 c CA 0.193 56.517 56.329 -0.007 0.000 2.052 309 c CB 0.074 42.577 42.510 -0.013 0.000 1.970 309 c HN 1.956 nan 8.230 nan 0.000 0.586 310 A N 0.882 123.703 122.820 0.001 0.000 2.554 310 A HA 0.254 4.574 4.320 0.000 0.000 0.303 310 A C 0.006 177.592 177.584 0.003 0.000 1.416 310 A CA 0.794 52.834 52.037 0.004 0.000 1.186 310 A CB -1.151 17.851 19.000 0.004 0.000 0.839 310 A HN 0.644 nan 8.150 nan 0.000 0.506 311 V N 0.000 119.917 119.914 0.005 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.303 62.300 0.004 0.000 1.235 311 V CB 0.000 31.825 31.823 0.003 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556