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 1k9a_1_B DATA FIRST_RESID 4 DATA SEQUENCE IQASWPSGTE CIAKYNFHGT AEQDLPFCKG DVLTIVAVTK DPNWYKAKNK DATA SEQUENCE VGREGIIPAN YVQKREGVKA GTKLSLMPWF HGKITREQAE RLLYPPETGL DATA SEQUENCE FLVRESTNYP GDYTLCVScE GKVEHYRIMY HASKLSIDEE VYFENLMQLV DATA SEQUENCE EHYTTDADGL cTRLIKPKVM EGTVAAQDEF YRSGWALNMK ELKLLQTIGK DATA SEQUENCE GEFGDVMLGD YRGNKVAVKC IKNDATAQAF LAEASVMTQL RHSNLVQLLG DATA SEQUENCE VIVEEKGGLY IVTEYMAKGS LVDYLRSRGR SVLGGDCLLK FSLDVCEAME DATA SEQUENCE YLEGNNFVHR DLAARNVLVS EDNVAKVSDF GLTKEAXXXX XXGKLPVKWT DATA SEQUENCE APEALREKKF STKSDVWSFG ILLWEIYSFG RVPYPRIPLK DVVPRVEKGY DATA SEQUENCE KMDAPDGCPP AVYDVMKNCW HLDAATRPTF LQLREQLEHI RTHELHL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.083 176.117 -0.057 0.000 1.063 4 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 4 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 5 Q N 1.626 121.393 119.800 -0.054 0.000 2.422 5 Q HA 0.454 4.794 4.340 0.001 0.000 0.255 5 Q C 0.915 176.864 176.000 -0.085 0.000 0.864 5 Q CA 0.375 56.136 55.803 -0.069 0.000 0.968 5 Q CB 1.139 29.852 28.738 -0.041 0.000 1.130 5 Q HN 0.364 nan 8.270 nan 0.000 0.556 6 A N 2.281 125.064 122.820 -0.062 0.000 2.491 6 A HA 0.286 4.606 4.320 0.001 0.000 0.261 6 A C 0.392 177.921 177.584 -0.091 0.000 1.101 6 A CA -0.298 51.710 52.037 -0.048 0.000 0.772 6 A CB 0.049 19.045 19.000 -0.006 0.000 1.043 6 A HN 0.304 nan 8.150 nan 0.000 0.501 7 S N 3.382 119.039 115.700 -0.073 0.000 2.558 7 S HA 0.123 4.593 4.470 0.001 0.000 0.288 7 S C -0.024 174.634 174.600 0.098 0.000 1.318 7 S CA -0.399 57.777 58.200 -0.041 0.000 1.056 7 S CB 0.098 63.293 63.200 -0.010 0.000 0.853 7 S HN 0.549 nan 8.310 nan 0.000 0.505 8 W N 2.380 123.827 121.300 0.245 0.000 2.295 8 W HA 0.241 4.902 4.660 0.001 0.000 0.335 8 W C -2.338 174.261 176.519 0.133 0.000 1.351 8 W CA -2.081 55.312 57.345 0.079 0.000 1.273 8 W CB -1.168 28.193 29.460 -0.166 0.000 1.214 8 W HN 0.503 nan 8.180 nan 0.000 0.563 9 P HA 0.022 nan 4.420 nan 0.000 0.274 9 P C 0.055 177.446 177.300 0.152 0.000 1.231 9 P CA -0.218 62.989 63.100 0.178 0.000 0.790 9 P CB 0.770 32.541 31.700 0.118 0.000 0.951 10 S N 1.298 117.071 115.700 0.121 0.000 2.558 10 S HA 0.310 4.781 4.470 0.001 0.000 0.288 10 S C 1.418 176.047 174.600 0.048 0.000 1.318 10 S CA 1.097 59.350 58.200 0.089 0.000 1.056 10 S CB -1.160 62.083 63.200 0.072 0.000 0.853 10 S HN 0.888 nan 8.310 nan 0.000 0.505 11 G N 2.977 111.788 108.800 0.019 0.000 2.195 11 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 11 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 11 G C 0.262 175.134 174.900 -0.047 0.000 0.984 11 G CA 0.254 45.348 45.100 -0.010 0.000 0.633 11 G HN 0.950 nan 8.290 nan 0.000 0.525 12 T N 1.149 115.667 114.554 -0.061 0.000 2.901 12 T HA 0.443 4.794 4.350 0.001 0.000 0.301 12 T C 0.187 174.734 174.700 -0.254 0.000 1.012 12 T CA 0.375 62.385 62.100 -0.150 0.000 1.135 12 T CB 1.560 70.329 68.868 -0.165 0.000 0.936 12 T HN 0.377 nan 8.240 nan 0.000 0.539 13 E N 1.207 121.234 120.200 -0.288 0.000 2.216 13 E HA 0.477 4.828 4.350 0.001 0.000 0.279 13 E C -1.035 175.273 176.600 -0.486 0.000 0.997 13 E CA -0.616 55.587 56.400 -0.328 0.000 0.817 13 E CB 0.661 30.213 29.700 -0.248 0.000 1.096 13 E HN 0.635 nan 8.360 nan 0.000 0.393 14 C N 3.839 122.830 119.300 -0.515 0.000 2.797 14 C HA 0.549 5.009 4.460 0.001 0.000 0.306 14 C C -0.383 174.311 174.990 -0.494 0.000 1.207 14 C CA -0.891 57.761 59.018 -0.610 0.000 1.507 14 C CB 0.808 28.072 27.740 -0.795 0.000 2.028 14 C HN 0.756 nan 8.230 nan 0.000 0.475 15 I N 2.234 122.521 120.570 -0.472 0.000 2.460 15 I HA 0.655 4.826 4.170 0.001 0.000 0.298 15 I C 0.404 176.320 176.117 -0.336 0.000 0.989 15 I CA -0.188 60.888 61.300 -0.375 0.000 1.173 15 I CB 1.430 39.216 38.000 -0.356 0.000 1.338 15 I HN 0.860 nan 8.210 nan 0.000 0.456 16 A N 6.503 129.172 122.820 -0.252 0.000 2.450 16 A HA 0.251 4.572 4.320 0.001 0.000 0.255 16 A C 0.606 178.121 177.584 -0.115 0.000 1.096 16 A CA -0.105 51.862 52.037 -0.116 0.000 0.778 16 A CB 0.326 19.411 19.000 0.142 0.000 1.031 16 A HN 0.909 nan 8.150 nan 0.000 0.494 17 K N 0.717 120.975 120.400 -0.237 0.000 2.323 17 K HA 0.146 4.467 4.320 0.001 0.000 0.197 17 K C -0.745 175.471 176.600 -0.641 0.000 1.043 17 K CA 0.923 56.880 56.287 -0.549 0.000 0.997 17 K CB 0.152 32.093 32.500 -0.931 0.000 0.807 17 K HN 0.792 nan 8.250 nan 0.000 0.497 18 Y N -0.821 119.521 120.300 0.070 0.000 2.818 18 Y HA 0.290 4.840 4.550 0.001 0.000 0.322 18 Y C -0.219 175.769 175.900 0.145 0.000 1.323 18 Y CA -1.685 56.431 58.100 0.026 0.000 1.090 18 Y CB 0.347 38.683 38.460 -0.206 0.000 1.328 18 Y HN -0.243 nan 8.280 nan 0.000 0.482 19 N N 0.600 119.459 118.700 0.266 0.000 2.515 19 N HA 0.317 5.057 4.740 0.001 0.000 0.279 19 N C -1.717 173.785 175.510 -0.012 0.000 1.164 19 N CA -0.087 52.984 53.050 0.035 0.000 0.982 19 N CB 1.091 39.537 38.487 -0.069 0.000 1.170 19 N HN 0.503 nan 8.380 nan 0.000 0.474 20 F N 1.448 120.985 119.950 -0.688 0.000 2.536 20 F HA 0.316 4.843 4.527 0.001 0.000 0.322 20 F C 0.538 175.921 175.800 -0.695 0.000 1.144 20 F CA -0.762 56.799 58.000 -0.732 0.000 0.924 20 F CB 0.811 38.953 39.000 -1.429 0.000 1.181 20 F HN 0.495 nan 8.300 nan 0.000 0.438 21 H N 4.039 122.650 119.070 -0.765 0.000 2.549 21 H HA 0.323 4.880 4.556 0.001 0.000 0.279 21 H C 0.920 175.803 175.328 -0.743 0.000 1.018 21 H CA 0.442 56.139 56.048 -0.585 0.000 1.175 21 H CB 0.261 29.853 29.762 -0.284 0.000 1.485 21 H HN 0.823 nan 8.280 nan 0.000 0.543 22 G N 1.429 109.379 108.800 -1.416 0.000 2.981 22 G HA2 -0.272 3.688 3.960 0.001 0.000 0.686 22 G HA3 -0.272 3.688 3.960 0.001 0.000 0.686 22 G C 0.819 175.552 174.900 -0.279 0.000 1.068 22 G CA 0.260 44.899 45.100 -0.769 0.000 0.806 22 G HN 0.384 nan 8.290 nan 0.000 0.568 23 T N -0.989 113.549 114.554 -0.027 0.000 3.001 23 T HA 0.740 5.091 4.350 0.001 0.000 0.251 23 T C 1.037 175.731 174.700 -0.011 0.000 1.040 23 T CA 1.456 63.578 62.100 0.036 0.000 0.985 23 T CB 0.533 69.502 68.868 0.167 0.000 1.011 23 T HN 2.330 nan 8.240 nan 0.000 0.509 24 A N 0.445 123.251 122.820 -0.022 0.000 2.593 24 A HA 0.675 4.996 4.320 0.001 0.000 0.290 24 A C 0.639 178.208 177.584 -0.024 0.000 1.126 24 A CA -0.243 51.769 52.037 -0.042 0.000 0.695 24 A CB 0.902 19.851 19.000 -0.085 0.000 1.290 24 A HN 0.117 nan 8.150 nan 0.000 0.414 25 E N -0.142 120.043 120.200 -0.025 0.000 2.204 25 E HA -0.256 4.094 4.350 0.001 0.000 0.195 25 E C 1.506 178.109 176.600 0.005 0.000 0.990 25 E CA 1.791 58.184 56.400 -0.011 0.000 0.821 25 E CB -0.040 29.652 29.700 -0.013 0.000 0.750 25 E HN 0.689 nan 8.360 nan 0.000 0.477 26 Q N 0.255 120.056 119.800 0.000 0.000 2.451 26 Q HA 0.035 4.376 4.340 0.001 0.000 0.206 26 Q C -0.185 175.862 176.000 0.078 0.000 0.947 26 Q CA 0.204 56.021 55.803 0.022 0.000 0.937 26 Q CB 0.184 28.917 28.738 -0.009 0.000 1.025 26 Q HN 0.052 nan 8.270 nan 0.000 0.511 27 D N 1.472 121.935 120.400 0.104 0.000 2.339 27 D HA 0.185 4.826 4.640 0.001 0.000 0.245 27 D C -0.841 175.607 176.300 0.246 0.000 1.115 27 D CA -0.305 53.844 54.000 0.248 0.000 0.917 27 D CB 1.312 42.306 40.800 0.323 0.000 1.192 27 D HN 0.089 nan 8.370 nan 0.000 0.428 28 L N 3.349 124.803 121.223 0.385 0.000 2.277 28 L HA 0.400 4.741 4.340 0.001 0.000 0.284 28 L C -2.653 174.496 176.870 0.464 0.000 1.028 28 L CA -1.718 53.325 54.840 0.339 0.000 0.835 28 L CB 1.363 43.613 42.059 0.318 0.000 1.215 28 L HN 0.053 nan 8.230 nan 0.000 0.425 29 P HA 0.444 nan 4.420 nan 0.000 0.278 29 P C -1.440 175.986 177.300 0.209 0.000 1.238 29 P CA 0.036 63.153 63.100 0.028 0.000 0.794 29 P CB 0.750 32.377 31.700 -0.122 0.000 0.955 30 F N -0.911 119.116 119.950 0.129 0.000 2.711 30 F HA 0.691 5.218 4.527 0.001 0.000 0.313 30 F C -1.522 174.310 175.800 0.053 0.000 1.141 30 F CA -1.146 56.908 58.000 0.090 0.000 0.941 30 F CB 0.283 39.350 39.000 0.111 0.000 1.349 30 F HN 0.167 nan 8.300 nan 0.000 0.464 31 C N 1.322 120.798 119.300 0.294 0.000 2.391 31 C HA 0.573 5.034 4.460 0.001 0.000 0.339 31 C C 0.097 175.230 174.990 0.238 0.000 1.205 31 C CA -0.996 58.121 59.018 0.166 0.000 1.937 31 C CB 1.359 29.154 27.740 0.091 0.000 2.341 31 C HN 0.935 nan 8.230 nan 0.000 0.516 32 K N 1.148 121.651 120.400 0.172 0.000 2.491 32 K HA 0.305 4.626 4.320 0.001 0.000 0.279 32 K C 1.183 177.834 176.600 0.085 0.000 1.026 32 K CA 1.574 57.944 56.287 0.138 0.000 1.070 32 K CB -0.258 32.302 32.500 0.099 0.000 0.887 32 K HN 1.174 nan 8.250 nan 0.000 0.481 33 G N 2.972 111.804 108.800 0.054 0.000 2.194 33 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 33 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 33 G C -0.437 174.474 174.900 0.018 0.000 0.987 33 G CA 0.087 45.212 45.100 0.042 0.000 0.635 33 G HN 0.713 nan 8.290 nan 0.000 0.520 34 D N 0.327 120.740 120.400 0.022 0.000 2.372 34 D HA 0.480 5.120 4.640 0.001 0.000 0.243 34 D C 0.545 176.767 176.300 -0.130 0.000 1.121 34 D CA 0.016 54.007 54.000 -0.016 0.000 0.898 34 D CB 1.796 42.622 40.800 0.043 0.000 1.202 34 D HN 0.146 nan 8.370 nan 0.000 0.428 35 V N 3.123 122.958 119.914 -0.132 0.000 2.394 35 V HA 0.371 4.492 4.120 0.001 0.000 0.282 35 V C 0.208 176.178 176.094 -0.207 0.000 1.031 35 V CA -0.556 61.624 62.300 -0.200 0.000 0.881 35 V CB 0.983 32.709 31.823 -0.163 0.000 0.982 35 V HN 0.289 nan 8.190 nan 0.000 0.451 36 L N 3.879 124.932 121.223 -0.283 0.000 2.381 36 L HA 0.605 4.946 4.340 0.001 0.000 0.268 36 L C 0.033 176.759 176.870 -0.241 0.000 0.997 36 L CA -0.340 54.346 54.840 -0.257 0.000 0.818 36 L CB 2.523 44.367 42.059 -0.359 0.000 1.310 36 L HN 0.518 nan 8.230 nan 0.000 0.416 37 T N 3.215 117.673 114.554 -0.160 0.000 2.829 37 T HA 0.472 4.822 4.350 0.001 0.000 0.282 37 T C 0.025 174.665 174.700 -0.099 0.000 0.990 37 T CA -0.451 61.567 62.100 -0.136 0.000 1.028 37 T CB 1.169 69.986 68.868 -0.085 0.000 0.951 37 T HN 0.152 nan 8.240 nan 0.000 0.460 38 I N 4.306 124.816 120.570 -0.100 0.000 2.452 38 I HA 0.075 4.245 4.170 0.001 0.000 0.287 38 I C 1.360 177.512 176.117 0.059 0.000 1.079 38 I CA 0.164 61.461 61.300 -0.004 0.000 1.387 38 I CB 0.811 38.821 38.000 0.017 0.000 1.404 38 I HN 0.484 nan 8.210 nan 0.000 0.522 39 V N 6.096 126.068 119.914 0.097 0.000 2.374 39 V HA 0.284 4.405 4.120 0.001 0.000 0.241 39 V C 0.768 176.935 176.094 0.122 0.000 1.034 39 V CA 1.278 63.631 62.300 0.089 0.000 1.037 39 V CB 0.028 31.899 31.823 0.080 0.000 0.682 39 V HN 0.903 nan 8.190 nan 0.000 0.463 40 A N -1.074 121.852 122.820 0.176 0.000 2.590 40 A HA 0.588 4.909 4.320 0.001 0.000 0.294 40 A C -1.173 176.508 177.584 0.163 0.000 1.046 40 A CA -0.203 51.933 52.037 0.166 0.000 0.684 40 A CB 1.247 20.298 19.000 0.084 0.000 1.279 40 A HN 0.137 nan 8.150 nan 0.000 0.415 41 V N 1.608 121.527 119.914 0.008 0.000 2.881 41 V HA 0.636 4.757 4.120 0.001 0.000 0.303 41 V C 0.934 176.899 176.094 -0.214 0.000 1.070 41 V CA 0.954 62.986 62.300 -0.446 0.000 1.074 41 V CB 1.418 32.880 31.823 -0.601 0.000 1.012 41 V HN 1.693 nan 8.190 nan 0.000 0.482 42 T N 2.874 117.299 114.554 -0.215 0.000 2.888 42 T HA 0.380 4.730 4.350 0.001 0.000 0.283 42 T C 0.972 175.621 174.700 -0.085 0.000 1.013 42 T CA -0.224 61.828 62.100 -0.080 0.000 0.938 42 T CB 0.717 69.582 68.868 -0.006 0.000 1.298 42 T HN 0.663 nan 8.240 nan 0.000 0.580 43 K N 0.122 120.494 120.400 -0.048 0.000 2.209 43 K HA -0.044 4.276 4.320 0.001 0.000 0.204 43 K C 0.496 177.077 176.600 -0.031 0.000 1.048 43 K CA 0.937 57.200 56.287 -0.041 0.000 0.940 43 K CB -0.083 32.399 32.500 -0.031 0.000 0.729 43 K HN 0.556 nan 8.250 nan 0.000 0.451 44 D N 0.346 120.744 120.400 -0.003 0.000 2.317 44 D HA 0.090 4.731 4.640 0.001 0.000 0.234 44 D C -2.106 174.207 176.300 0.021 0.000 1.112 44 D CA -2.517 51.517 54.000 0.057 0.000 0.840 44 D CB 1.647 42.551 40.800 0.173 0.000 1.078 44 D HN -0.187 nan 8.370 nan 0.000 0.486 45 P HA -0.085 nan 4.420 nan 0.000 0.220 45 P C 0.700 177.940 177.300 -0.100 0.000 1.144 45 P CA 0.703 63.728 63.100 -0.125 0.000 0.800 45 P CB 0.349 31.996 31.700 -0.089 0.000 0.772 46 N N -2.240 116.458 118.700 -0.004 0.000 2.467 46 N HA -0.031 4.709 4.740 0.001 0.000 0.184 46 N C -0.186 175.186 175.510 -0.230 0.000 1.106 46 N CA 0.584 53.575 53.050 -0.097 0.000 0.892 46 N CB -0.004 38.414 38.487 -0.114 0.000 0.969 46 N HN 0.262 nan 8.380 nan 0.000 0.454 47 W N -0.265 121.025 121.300 -0.016 0.000 2.819 47 W HA 0.451 5.111 4.660 0.001 0.000 0.337 47 W C -0.715 175.793 176.519 -0.018 0.000 1.077 47 W CA -0.620 56.750 57.345 0.041 0.000 1.226 47 W CB 0.703 30.168 29.460 0.008 0.000 1.419 47 W HN -0.206 nan 8.180 nan 0.000 0.502 48 Y N 0.873 121.327 120.300 0.258 0.000 2.576 48 Y HA 0.415 4.966 4.550 0.001 0.000 0.346 48 Y C -0.119 175.887 175.900 0.177 0.000 1.018 48 Y CA -1.747 56.466 58.100 0.189 0.000 1.050 48 Y CB 2.198 40.769 38.460 0.186 0.000 1.280 48 Y HN 0.204 nan 8.280 nan 0.000 0.474 49 K N 1.706 122.286 120.400 0.300 0.000 2.211 49 K HA 0.844 5.164 4.320 0.001 0.000 0.275 49 K C -1.162 175.552 176.600 0.190 0.000 1.024 49 K CA -0.274 56.136 56.287 0.206 0.000 0.887 49 K CB 0.676 33.258 32.500 0.137 0.000 1.084 49 K HN 0.794 nan 8.250 nan 0.000 0.463 50 A N 3.702 126.606 122.820 0.141 0.000 2.485 50 A HA 0.554 4.875 4.320 0.001 0.000 0.292 50 A C -1.543 176.070 177.584 0.048 0.000 1.147 50 A CA -0.839 51.238 52.037 0.067 0.000 0.750 50 A CB 1.520 20.520 19.000 0.001 0.000 1.331 50 A HN 0.685 nan 8.150 nan 0.000 0.419 51 K N 0.765 121.169 120.400 0.006 0.000 2.324 51 K HA 0.404 4.725 4.320 0.001 0.000 0.253 51 K C -0.954 175.636 176.600 -0.018 0.000 0.932 51 K CA -0.567 55.725 56.287 0.008 0.000 0.799 51 K CB 1.143 33.646 32.500 0.005 0.000 1.154 51 K HN 0.927 nan 8.250 nan 0.000 0.425 52 N N 1.966 120.669 118.700 0.005 0.000 2.478 52 N HA 0.078 4.819 4.740 0.001 0.000 0.275 52 N C 0.388 175.896 175.510 -0.004 0.000 1.221 52 N CA -0.519 52.529 53.050 -0.004 0.000 0.979 52 N CB 0.722 39.230 38.487 0.036 0.000 1.202 52 N HN 0.640 nan 8.380 nan 0.000 0.564 53 K N -1.162 119.235 120.400 -0.006 0.000 2.520 53 K HA -0.036 4.285 4.320 0.001 0.000 0.197 53 K C 0.366 176.970 176.600 0.008 0.000 1.043 53 K CA 0.864 57.149 56.287 -0.003 0.000 0.944 53 K CB -0.162 32.338 32.500 0.000 0.000 0.770 53 K HN 0.251 nan 8.250 nan 0.000 0.480 54 V N 0.320 120.244 119.914 0.016 0.000 3.578 54 V HA 0.199 4.320 4.120 0.001 0.000 0.290 54 V C 1.146 177.251 176.094 0.019 0.000 1.376 54 V CA 0.763 63.075 62.300 0.019 0.000 1.083 54 V CB 0.442 32.281 31.823 0.026 0.000 0.911 54 V HN 0.724 nan 8.190 nan 0.000 0.433 55 G N 0.882 109.693 108.800 0.017 0.000 2.195 55 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 55 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 55 G C 0.400 175.317 174.900 0.027 0.000 0.984 55 G CA 0.045 45.155 45.100 0.018 0.000 0.633 55 G HN 0.465 nan 8.290 nan 0.000 0.525 56 R N 1.102 121.624 120.500 0.036 0.000 2.543 56 R HA 0.489 4.830 4.340 0.001 0.000 0.277 56 R C 0.104 176.438 176.300 0.057 0.000 1.074 56 R CA 0.378 56.507 56.100 0.047 0.000 1.076 56 R CB 0.426 30.760 30.300 0.057 0.000 0.993 56 R HN 0.491 nan 8.270 nan 0.000 0.459 57 E N 0.264 120.501 120.200 0.061 0.000 2.256 57 E HA 0.634 4.985 4.350 0.001 0.000 0.267 57 E C -0.394 176.262 176.600 0.094 0.000 0.892 57 E CA -0.897 55.547 56.400 0.073 0.000 0.775 57 E CB 2.388 32.123 29.700 0.058 0.000 1.207 57 E HN 0.734 nan 8.360 nan 0.000 0.420 58 G N 1.033 109.907 108.800 0.123 0.000 2.441 58 G HA2 0.291 4.252 3.960 0.001 0.000 0.294 58 G HA3 0.291 4.252 3.960 0.001 0.000 0.294 58 G C -1.461 173.559 174.900 0.200 0.000 1.393 58 G CA -0.845 44.345 45.100 0.150 0.000 0.796 58 G HN 0.276 nan 8.290 nan 0.000 0.494 59 I N 1.391 122.099 120.570 0.230 0.000 2.441 59 I HA 0.457 4.628 4.170 0.001 0.000 0.287 59 I C 0.575 176.964 176.117 0.453 0.000 1.049 59 I CA -0.417 61.069 61.300 0.309 0.000 1.381 59 I CB 0.365 38.500 38.000 0.224 0.000 1.409 59 I HN 0.590 nan 8.210 nan 0.000 0.523 60 I N 5.639 126.459 120.570 0.416 0.000 2.730 60 I HA 0.636 4.807 4.170 0.001 0.000 0.298 60 I C -2.831 173.283 176.117 -0.005 0.000 1.089 60 I CA -2.284 59.147 61.300 0.217 0.000 1.041 60 I CB 2.855 40.974 38.000 0.199 0.000 1.235 60 I HN 0.232 nan 8.210 nan 0.000 0.423 61 P HA 0.183 nan 4.420 nan 0.000 0.287 61 P C 0.464 177.602 177.300 -0.270 0.000 1.281 61 P CA -0.160 62.407 63.100 -0.889 0.000 0.781 61 P CB 1.894 32.760 31.700 -1.390 0.000 0.903 62 A N 5.412 128.172 122.820 -0.100 0.000 1.869 62 A HA -0.281 4.040 4.320 0.001 0.000 0.218 62 A C 1.920 179.599 177.584 0.160 0.000 1.203 62 A CA 1.981 54.095 52.037 0.129 0.000 0.638 62 A CB -1.563 17.459 19.000 0.036 0.000 0.831 62 A HN 0.522 nan 8.150 nan 0.000 0.450 63 N N -1.195 117.556 118.700 0.085 0.000 2.247 63 N HA -0.207 4.534 4.740 0.001 0.000 0.189 63 N C 1.225 176.929 175.510 0.324 0.000 1.009 63 N CA 1.671 54.831 53.050 0.184 0.000 0.872 63 N CB -0.585 37.998 38.487 0.159 0.000 0.980 63 N HN 0.663 nan 8.380 nan 0.000 0.436 64 Y N 0.231 120.594 120.300 0.105 0.000 2.519 64 Y HA 0.077 4.627 4.550 0.001 0.000 0.287 64 Y C 1.204 177.132 175.900 0.046 0.000 1.128 64 Y CA -0.252 57.988 58.100 0.233 0.000 1.282 64 Y CB 0.026 38.661 38.460 0.293 0.000 1.027 64 Y HN -0.139 nan 8.280 nan 0.000 0.551 65 V N -1.269 118.699 119.914 0.089 0.000 2.919 65 V HA 0.655 4.776 4.120 0.001 0.000 0.316 65 V C -0.785 175.190 176.094 -0.199 0.000 1.077 65 V CA -1.226 60.977 62.300 -0.161 0.000 0.977 65 V CB 2.118 33.730 31.823 -0.352 0.000 1.039 65 V HN -0.038 nan 8.190 nan 0.000 0.441 66 Q N 1.807 121.396 119.800 -0.352 0.000 2.325 66 Q HA 0.408 4.749 4.340 0.001 0.000 0.270 66 Q C -0.440 175.245 176.000 -0.525 0.000 1.020 66 Q CA -0.493 55.097 55.803 -0.355 0.000 0.785 66 Q CB 1.790 30.302 28.738 -0.376 0.000 1.259 66 Q HN 0.906 nan 8.270 nan 0.000 0.452 67 K N 3.309 123.372 120.400 -0.562 0.000 2.451 67 K HA 0.062 4.383 4.320 0.001 0.000 0.280 67 K C -0.603 175.723 176.600 -0.456 0.000 1.020 67 K CA -0.063 55.820 56.287 -0.674 0.000 1.008 67 K CB 0.585 32.756 32.500 -0.548 0.000 0.917 67 K HN 0.650 nan 8.250 nan 0.000 0.478 68 R N 3.033 123.246 120.500 -0.478 0.000 2.368 68 R HA 0.171 4.511 4.340 0.001 0.000 0.302 68 R C -0.902 175.267 176.300 -0.219 0.000 1.002 68 R CA -0.328 55.491 56.100 -0.469 0.000 0.929 68 R CB 0.843 30.733 30.300 -0.685 0.000 1.073 68 R HN 0.899 nan 8.270 nan 0.000 0.464 69 E N 2.068 122.261 120.200 -0.012 0.000 2.437 69 E HA 0.338 4.688 4.350 0.001 0.000 0.280 69 E C -0.867 175.942 176.600 0.347 0.000 1.044 69 E CA -1.364 55.121 56.400 0.142 0.000 0.826 69 E CB 0.806 30.530 29.700 0.041 0.000 1.358 69 E HN 0.633 nan 8.360 nan 0.000 0.459 70 G N 0.119 109.032 108.800 0.187 0.000 2.491 70 G HA2 0.357 4.317 3.960 0.001 0.000 0.238 70 G HA3 0.357 4.317 3.960 0.001 0.000 0.238 70 G C -0.346 174.559 174.900 0.009 0.000 1.277 70 G CA -0.491 44.661 45.100 0.087 0.000 0.851 70 G HN 0.194 nan 8.290 nan 0.000 0.573 71 V N 4.332 124.174 119.914 -0.119 0.000 2.348 71 V HA 0.124 4.244 4.120 0.001 0.000 0.270 71 V C 1.318 177.308 176.094 -0.173 0.000 1.037 71 V CA -0.757 61.410 62.300 -0.222 0.000 0.872 71 V CB 1.206 32.727 31.823 -0.503 0.000 1.002 71 V HN 0.951 nan 8.190 nan 0.000 0.464 72 K N 4.763 125.088 120.400 -0.124 0.000 2.025 72 K HA -0.093 4.228 4.320 0.001 0.000 0.207 72 K C 1.880 178.435 176.600 -0.074 0.000 1.049 72 K CA 1.576 57.815 56.287 -0.080 0.000 0.933 72 K CB -0.870 31.597 32.500 -0.055 0.000 0.714 72 K HN 0.537 nan 8.250 nan 0.000 0.438 73 A N 1.373 124.136 122.820 -0.095 0.000 1.877 73 A HA -0.117 4.203 4.320 0.001 0.000 0.218 73 A C 2.186 179.741 177.584 -0.049 0.000 1.301 73 A CA 3.845 55.839 52.037 -0.071 0.000 0.699 73 A CB -1.523 17.425 19.000 -0.086 0.000 0.844 73 A HN 0.855 nan 8.150 nan 0.000 0.464 74 G N -4.501 104.268 108.800 -0.053 0.000 2.179 74 G HA2 -0.196 3.764 3.960 0.001 0.000 0.260 74 G HA3 -0.196 3.764 3.960 0.001 0.000 0.260 74 G C 0.764 175.656 174.900 -0.014 0.000 0.977 74 G CA 1.582 46.665 45.100 -0.028 0.000 0.641 74 G HN 1.546 nan 8.290 nan 0.000 0.533 75 T N -1.731 112.814 114.554 -0.015 0.000 3.704 75 T HA 0.002 4.352 4.350 0.001 0.000 0.314 75 T C 1.546 176.241 174.700 -0.009 0.000 0.871 75 T CA 0.885 62.985 62.100 -0.001 0.000 1.055 75 T CB -0.509 68.366 68.868 0.012 0.000 1.091 75 T HN 0.660 nan 8.240 nan 0.000 0.619 76 K N 1.696 122.084 120.400 -0.020 0.000 2.525 76 K HA 0.265 4.585 4.320 0.001 0.000 0.192 76 K C 0.421 176.996 176.600 -0.041 0.000 1.029 76 K CA 0.115 56.385 56.287 -0.029 0.000 1.029 76 K CB 0.112 32.595 32.500 -0.027 0.000 0.814 76 K HN 0.250 nan 8.250 nan 0.000 0.503 77 L N 1.333 122.532 121.223 -0.041 0.000 2.257 77 L HA 0.344 4.685 4.340 0.001 0.000 0.290 77 L C -0.930 175.924 176.870 -0.027 0.000 1.044 77 L CA 0.117 54.929 54.840 -0.047 0.000 0.810 77 L CB 1.482 43.503 42.059 -0.064 0.000 1.193 77 L HN 0.225 nan 8.230 nan 0.000 0.425 78 S N 3.718 119.397 115.700 -0.036 0.000 2.638 78 S HA 0.595 5.065 4.470 0.001 0.000 0.274 78 S C 0.045 174.601 174.600 -0.073 0.000 1.157 78 S CA -0.634 57.530 58.200 -0.061 0.000 0.826 78 S CB 1.149 64.284 63.200 -0.107 0.000 1.139 78 S HN 0.650 nan 8.310 nan 0.000 0.474 79 L N 1.216 122.360 121.223 -0.132 0.000 2.766 79 L HA 0.465 4.805 4.340 0.001 0.000 0.242 79 L C -0.156 176.498 176.870 -0.359 0.000 1.136 79 L CA 0.268 55.020 54.840 -0.147 0.000 0.933 79 L CB 0.180 42.188 42.059 -0.086 0.000 1.241 79 L HN 0.514 nan 8.230 nan 0.000 0.522 80 M N 1.245 120.517 119.600 -0.547 0.000 2.066 80 M HA 0.257 4.737 4.480 0.001 0.000 0.264 80 M C -1.777 173.988 176.300 -0.891 0.000 0.886 80 M CA -1.362 53.221 55.300 -1.194 0.000 0.810 80 M CB 1.584 33.389 32.600 -1.326 0.000 1.451 80 M HN -0.264 nan 8.290 nan 0.000 0.373 81 P HA -0.168 nan 4.420 nan 0.000 0.219 81 P C 0.735 177.887 177.300 -0.247 0.000 1.146 81 P CA 1.652 64.541 63.100 -0.352 0.000 0.808 81 P CB -0.187 31.386 31.700 -0.213 0.000 0.779 82 W N -2.064 119.240 121.300 0.007 0.000 3.180 82 W HA 0.253 4.914 4.660 0.001 0.000 0.254 82 W C 0.143 176.745 176.519 0.139 0.000 1.318 82 W CA -0.882 56.468 57.345 0.009 0.000 1.608 82 W CB -1.115 28.325 29.460 -0.035 0.000 1.124 82 W HN -0.200 nan 8.180 nan 0.000 0.694 83 F N 2.780 122.829 119.950 0.164 0.000 2.396 83 F HA 0.253 4.780 4.527 0.001 0.000 0.343 83 F C 1.225 177.015 175.800 -0.017 0.000 1.104 83 F CA -0.243 57.893 58.000 0.227 0.000 1.161 83 F CB 0.681 39.691 39.000 0.016 0.000 1.146 83 F HN -0.082 nan 8.300 nan 0.000 0.522 84 H N 4.231 122.923 119.070 -0.629 0.000 2.893 84 H HA 0.246 4.803 4.556 0.001 0.000 0.270 84 H C 1.257 176.315 175.328 -0.451 0.000 1.095 84 H CA 0.403 56.220 56.048 -0.385 0.000 1.186 84 H CB 0.416 30.063 29.762 -0.192 0.000 1.562 84 H HN 0.929 nan 8.280 nan 0.000 0.536 85 G N 2.109 110.378 108.800 -0.884 0.000 2.552 85 G HA2 -0.354 3.607 3.960 0.001 0.000 0.265 85 G HA3 -0.354 3.607 3.960 0.001 0.000 0.265 85 G C -0.020 174.849 174.900 -0.052 0.000 1.234 85 G CA -0.180 44.790 45.100 -0.217 0.000 0.944 85 G HN 0.252 nan 8.290 nan 0.000 0.568 86 K N 0.653 121.092 120.400 0.065 0.000 3.245 86 K HA 0.479 4.800 4.320 0.001 0.000 0.285 86 K C 0.538 177.161 176.600 0.039 0.000 1.156 86 K CA 0.179 56.509 56.287 0.071 0.000 1.162 86 K CB -0.351 32.200 32.500 0.084 0.000 1.365 86 K HN 0.413 nan 8.250 nan 0.000 0.316 87 I N 1.163 121.743 120.570 0.017 0.000 2.428 87 I HA 0.072 4.242 4.170 0.001 0.000 0.296 87 I C 0.914 177.038 176.117 0.011 0.000 0.985 87 I CA -0.587 60.720 61.300 0.011 0.000 1.260 87 I CB 1.454 39.452 38.000 -0.003 0.000 1.389 87 I HN 0.371 nan 8.210 nan 0.000 0.484 88 T N 2.599 117.155 114.554 0.004 0.000 2.828 88 T HA 0.159 4.510 4.350 0.001 0.000 0.290 88 T C 1.181 175.877 174.700 -0.006 0.000 1.019 88 T CA -0.423 61.675 62.100 -0.004 0.000 1.031 88 T CB 1.074 69.934 68.868 -0.013 0.000 1.001 88 T HN 0.659 nan 8.240 nan 0.000 0.531 89 R N 0.780 121.260 120.500 -0.033 0.000 2.103 89 R HA -0.172 4.168 4.340 0.001 0.000 0.242 89 R C 2.366 178.658 176.300 -0.013 0.000 1.142 89 R CA 2.247 58.305 56.100 -0.070 0.000 0.960 89 R CB -0.313 29.869 30.300 -0.197 0.000 0.858 89 R HN 0.959 nan 8.270 nan 0.000 0.439 90 E N -0.462 119.722 120.200 -0.026 0.000 2.216 90 E HA -0.161 4.190 4.350 0.001 0.000 0.192 90 E C 1.776 178.375 176.600 -0.001 0.000 0.988 90 E CA 0.493 56.889 56.400 -0.008 0.000 0.834 90 E CB -0.123 29.560 29.700 -0.028 0.000 0.772 90 E HN 0.472 nan 8.360 nan 0.000 0.479 91 Q N 0.713 120.508 119.800 -0.007 0.000 2.167 91 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 91 Q C 2.279 178.265 176.000 -0.023 0.000 0.970 91 Q CA 1.236 57.029 55.803 -0.016 0.000 0.855 91 Q CB -0.114 28.614 28.738 -0.018 0.000 0.911 91 Q HN 0.434 nan 8.270 nan 0.000 0.438 92 A N 1.323 124.142 122.820 -0.003 0.000 1.930 92 A HA -0.192 4.129 4.320 0.001 0.000 0.217 92 A C 1.922 179.521 177.584 0.025 0.000 1.175 92 A CA 1.112 53.147 52.037 -0.004 0.000 0.627 92 A CB -0.204 18.851 19.000 0.093 0.000 0.815 92 A HN 0.183 nan 8.150 nan 0.000 0.443 93 E N 0.137 120.378 120.200 0.068 0.000 2.077 93 E HA -0.188 4.162 4.350 0.001 0.000 0.193 93 E C 2.232 178.872 176.600 0.067 0.000 0.989 93 E CA 1.232 57.677 56.400 0.075 0.000 0.800 93 E CB -0.311 29.428 29.700 0.064 0.000 0.746 93 E HN 0.643 nan 8.360 nan 0.000 0.452 94 R N 0.281 120.798 120.500 0.028 0.000 2.062 94 R HA -0.010 4.330 4.340 0.001 0.000 0.231 94 R C 2.725 179.066 176.300 0.069 0.000 1.136 94 R CA 0.825 56.949 56.100 0.040 0.000 0.948 94 R CB -0.486 29.812 30.300 -0.004 0.000 0.845 94 R HN 0.106 nan 8.270 nan 0.000 0.430 95 L N 0.731 121.957 121.223 0.004 0.000 2.081 95 L HA -0.194 4.147 4.340 0.001 0.000 0.212 95 L C 1.465 178.329 176.870 -0.011 0.000 1.080 95 L CA 1.204 56.026 54.840 -0.029 0.000 0.754 95 L CB -0.218 41.758 42.059 -0.139 0.000 0.893 95 L HN 0.211 nan 8.230 nan 0.000 0.433 96 L N -1.657 119.566 121.223 0.001 0.000 2.912 96 L HA 0.041 4.382 4.340 0.001 0.000 0.240 96 L C 1.361 178.264 176.870 0.054 0.000 1.262 96 L CA -0.489 54.351 54.840 -0.001 0.000 1.058 96 L CB -0.398 41.645 42.059 -0.028 0.000 1.383 96 L HN 0.114 nan 8.230 nan 0.000 0.512 97 Y N 2.751 123.032 120.300 -0.031 0.000 2.181 97 Y HA -0.021 4.530 4.550 0.001 0.000 0.253 97 Y C -1.191 174.699 175.900 -0.017 0.000 1.066 97 Y CA -0.061 58.027 58.100 -0.021 0.000 1.060 97 Y CB -1.391 37.060 38.460 -0.016 0.000 1.002 97 Y HN 0.111 nan 8.280 nan 0.000 0.475 98 P HA -0.016 nan 4.420 nan 0.000 0.251 98 P C -2.557 174.513 177.300 -0.384 0.000 1.154 98 P CA -0.274 62.378 63.100 -0.747 0.000 0.805 98 P CB -0.058 31.422 31.700 -0.367 0.000 0.759 99 P HA -0.016 nan 4.420 nan 0.000 0.260 99 P C -0.300 176.932 177.300 -0.112 0.000 1.172 99 P CA 0.834 63.838 63.100 -0.160 0.000 0.760 99 P CB 0.441 32.069 31.700 -0.121 0.000 0.773 100 E N 1.908 122.066 120.200 -0.071 0.000 2.317 100 E HA 0.154 4.504 4.350 0.001 0.000 0.270 100 E C -0.907 175.682 176.600 -0.018 0.000 0.899 100 E CA -0.458 55.915 56.400 -0.045 0.000 0.814 100 E CB 0.879 30.552 29.700 -0.045 0.000 1.296 100 E HN 0.222 nan 8.360 nan 0.000 0.404 101 T N 2.442 116.989 114.554 -0.011 0.000 2.831 101 T HA 0.263 4.614 4.350 0.001 0.000 0.291 101 T C 1.106 175.820 174.700 0.024 0.000 0.981 101 T CA 1.362 63.465 62.100 0.004 0.000 1.174 101 T CB 0.575 69.444 68.868 0.001 0.000 0.929 101 T HN 0.884 nan 8.240 nan 0.000 0.532 102 G N 2.555 111.381 108.800 0.044 0.000 2.254 102 G HA2 -0.215 3.746 3.960 0.001 0.000 0.225 102 G HA3 -0.215 3.746 3.960 0.001 0.000 0.225 102 G C 0.085 175.091 174.900 0.177 0.000 1.003 102 G CA -0.254 44.901 45.100 0.092 0.000 0.622 102 G HN 0.744 nan 8.290 nan 0.000 0.507 103 L N 2.711 123.988 121.223 0.090 0.000 2.615 103 L HA 0.577 4.918 4.340 0.001 0.000 0.271 103 L C 0.354 177.280 176.870 0.094 0.000 1.183 103 L CA 0.064 54.928 54.840 0.039 0.000 0.933 103 L CB -0.522 41.528 42.059 -0.014 0.000 1.199 103 L HN 0.517 nan 8.230 nan 0.000 0.487 104 F N 4.951 124.887 119.950 -0.024 0.000 2.706 104 F HA 0.903 5.430 4.527 0.001 0.000 0.328 104 F C -1.331 174.475 175.800 0.010 0.000 1.123 104 F CA -1.365 56.608 58.000 -0.045 0.000 0.978 104 F CB 1.071 40.009 39.000 -0.103 0.000 1.404 104 F HN 0.441 nan 8.300 nan 0.000 0.497 105 L N -0.692 120.672 121.223 0.234 0.000 2.940 105 L HA 0.852 5.193 4.340 0.001 0.000 0.270 105 L C -2.113 174.941 176.870 0.306 0.000 1.030 105 L CA -1.092 53.887 54.840 0.232 0.000 0.928 105 L CB 1.350 43.439 42.059 0.049 0.000 1.506 105 L HN 0.649 nan 8.230 nan 0.000 0.405 106 V N 0.710 120.844 119.914 0.367 0.000 2.735 106 V HA 0.929 5.050 4.120 0.001 0.000 0.310 106 V C -0.325 175.825 176.094 0.093 0.000 1.061 106 V CA -0.345 62.134 62.300 0.299 0.000 0.913 106 V CB 1.902 34.015 31.823 0.483 0.000 1.005 106 V HN 1.107 nan 8.190 nan 0.000 0.428 107 R N 1.898 122.460 120.500 0.104 0.000 2.846 107 R HA 0.708 5.048 4.340 0.001 0.000 0.263 107 R C -1.108 175.358 176.300 0.276 0.000 1.080 107 R CA -1.032 55.053 56.100 -0.024 0.000 0.961 107 R CB 2.009 32.315 30.300 0.010 0.000 1.231 107 R HN 0.547 nan 8.270 nan 0.000 0.465 108 E N 0.747 121.107 120.200 0.267 0.000 2.313 108 E HA 0.143 4.493 4.350 0.001 0.000 0.272 108 E C -0.760 175.947 176.600 0.178 0.000 1.038 108 E CA -0.557 56.050 56.400 0.344 0.000 0.863 108 E CB 1.694 31.572 29.700 0.296 0.000 1.060 108 E HN 0.416 nan 8.360 nan 0.000 0.402 109 S N 0.922 116.698 115.700 0.127 0.000 2.528 109 S HA 0.027 4.497 4.470 0.001 0.000 0.277 109 S C 1.210 175.857 174.600 0.079 0.000 1.297 109 S CA -0.238 58.038 58.200 0.127 0.000 1.052 109 S CB 0.634 63.946 63.200 0.187 0.000 0.917 109 S HN 0.635 nan 8.310 nan 0.000 0.492 110 T N 3.208 117.789 114.554 0.044 0.000 2.770 110 T HA -0.057 4.293 4.350 0.001 0.000 0.258 110 T C 1.442 176.112 174.700 -0.049 0.000 1.039 110 T CA 0.753 62.852 62.100 -0.002 0.000 1.143 110 T CB -0.481 68.373 68.868 -0.025 0.000 0.866 110 T HN 0.667 nan 8.240 nan 0.000 0.428 111 N N 1.065 119.695 118.700 -0.118 0.000 2.270 111 N HA -0.040 4.701 4.740 0.001 0.000 0.181 111 N C -0.220 175.043 175.510 -0.413 0.000 1.016 111 N CA 0.895 53.754 53.050 -0.318 0.000 0.870 111 N CB -0.221 37.962 38.487 -0.507 0.000 0.979 111 N HN 0.520 nan 8.380 nan 0.000 0.431 112 Y N 0.828 121.129 120.300 0.002 0.000 2.806 112 Y HA 0.404 4.955 4.550 0.001 0.000 0.364 112 Y C -2.232 173.671 175.900 0.005 0.000 1.101 112 Y CA -2.650 55.455 58.100 0.008 0.000 1.256 112 Y CB 0.397 38.867 38.460 0.017 0.000 1.363 112 Y HN -0.128 nan 8.280 nan 0.000 0.592 113 P HA -0.086 nan 4.420 nan 0.000 0.261 113 P C 1.111 178.452 177.300 0.067 0.000 1.158 113 P CA 2.377 65.515 63.100 0.064 0.000 0.758 113 P CB 0.595 32.322 31.700 0.046 0.000 0.763 114 G N 1.967 110.783 108.800 0.025 0.000 2.299 114 G HA2 -0.206 3.754 3.960 0.001 0.000 0.237 114 G HA3 -0.206 3.754 3.960 0.001 0.000 0.237 114 G C 0.191 175.037 174.900 -0.091 0.000 1.027 114 G CA -0.014 45.095 45.100 0.016 0.000 0.619 114 G HN 0.520 nan 8.290 nan 0.000 0.513 115 D N -0.167 120.197 120.400 -0.061 0.000 2.383 115 D HA 0.639 5.279 4.640 0.001 0.000 0.248 115 D C 0.169 176.271 176.300 -0.330 0.000 1.170 115 D CA 0.127 54.065 54.000 -0.103 0.000 0.977 115 D CB 0.509 41.354 40.800 0.075 0.000 1.120 115 D HN 0.345 nan 8.370 nan 0.000 0.481 116 Y N -1.076 119.330 120.300 0.178 0.000 2.630 116 Y HA 0.464 5.014 4.550 0.001 0.000 0.337 116 Y C 0.334 176.323 175.900 0.149 0.000 1.051 116 Y CA -0.718 57.487 58.100 0.176 0.000 1.121 116 Y CB 2.084 40.644 38.460 0.167 0.000 1.299 116 Y HN 0.008 nan 8.280 nan 0.000 0.498 117 T N 2.652 117.408 114.554 0.336 0.000 2.928 117 T HA 0.321 4.671 4.350 0.001 0.000 0.296 117 T C -1.638 173.182 174.700 0.200 0.000 1.000 117 T CA -0.573 61.667 62.100 0.233 0.000 0.989 117 T CB 1.235 70.232 68.868 0.215 0.000 1.005 117 T HN 0.360 nan 8.240 nan 0.000 0.442 118 L N 3.821 125.138 121.223 0.155 0.000 2.260 118 L HA 0.585 4.926 4.340 0.001 0.000 0.289 118 L C -0.838 176.113 176.870 0.136 0.000 1.057 118 L CA -0.523 54.376 54.840 0.099 0.000 0.811 118 L CB -0.202 41.829 42.059 -0.046 0.000 1.184 118 L HN 0.793 nan 8.230 nan 0.000 0.429 119 C N 5.334 124.688 119.300 0.090 0.000 2.281 119 C HA 0.722 5.182 4.460 0.001 0.000 0.323 119 C C -0.119 174.880 174.990 0.015 0.000 1.270 119 C CA -0.997 57.995 59.018 -0.042 0.000 1.559 119 C CB 0.389 28.084 27.740 -0.075 0.000 2.239 119 C HN 0.602 nan 8.230 nan 0.000 0.488 120 V N 2.961 122.871 119.914 -0.007 0.000 2.588 120 V HA 0.479 4.600 4.120 0.001 0.000 0.304 120 V C 0.232 176.320 176.094 -0.009 0.000 1.042 120 V CA -0.255 62.079 62.300 0.057 0.000 0.877 120 V CB 1.969 33.854 31.823 0.104 0.000 0.996 120 V HN 0.857 nan 8.190 nan 0.000 0.425 121 S N 3.185 118.887 115.700 0.002 0.000 2.528 121 S HA 0.457 4.928 4.470 0.001 0.000 0.277 121 S C -0.477 174.121 174.600 -0.004 0.000 1.297 121 S CA -0.147 58.041 58.200 -0.019 0.000 1.052 121 S CB 0.256 63.443 63.200 -0.021 0.000 0.917 121 S HN 0.991 nan 8.310 nan 0.000 0.492 122 c N 4.574 123.167 118.600 -0.012 0.000 2.871 122 c HA 0.436 5.007 4.570 0.001 0.000 0.378 122 c C -0.272 173.814 174.090 -0.006 0.000 1.052 122 c CA -0.425 55.903 56.329 -0.001 0.000 1.250 122 c CB -0.010 42.509 42.510 0.015 0.000 1.689 122 c HN 1.134 nan 8.230 nan 0.000 0.506 123 E N 3.085 123.282 120.200 -0.006 0.000 2.360 123 E HA -0.217 4.133 4.350 0.001 0.000 0.238 123 E C 1.020 177.617 176.600 -0.007 0.000 1.186 123 E CA 1.116 57.513 56.400 -0.005 0.000 0.719 123 E CB -1.241 28.458 29.700 -0.001 0.000 1.236 123 E HN 1.871 nan 8.360 nan 0.000 0.386 124 G N 0.570 109.362 108.800 -0.014 0.000 2.153 124 G HA2 -0.393 3.567 3.960 0.001 0.000 0.252 124 G HA3 -0.393 3.567 3.960 0.001 0.000 0.252 124 G C 0.060 174.965 174.900 0.007 0.000 0.994 124 G CA 1.056 46.149 45.100 -0.011 0.000 0.698 124 G HN 0.564 nan 8.290 nan 0.000 0.521 125 K N -1.098 119.302 120.400 -0.000 0.000 2.546 125 K HA 0.641 4.962 4.320 0.001 0.000 0.264 125 K C -0.714 175.869 176.600 -0.029 0.000 0.937 125 K CA -1.018 55.272 56.287 0.005 0.000 0.833 125 K CB 1.984 34.488 32.500 0.007 0.000 1.378 125 K HN 0.200 nan 8.250 nan 0.000 0.432 126 V N 2.976 122.863 119.914 -0.045 0.000 2.488 126 V HA 0.171 4.292 4.120 0.001 0.000 0.277 126 V C -0.146 175.795 176.094 -0.255 0.000 1.046 126 V CA -0.312 61.892 62.300 -0.160 0.000 0.986 126 V CB 1.084 32.780 31.823 -0.211 0.000 0.989 126 V HN 0.696 nan 8.190 nan 0.000 0.475 127 E N 4.017 124.038 120.200 -0.298 0.000 2.146 127 E HA 0.341 4.691 4.350 0.001 0.000 0.282 127 E C -0.498 175.738 176.600 -0.606 0.000 0.989 127 E CA -0.387 55.764 56.400 -0.415 0.000 0.799 127 E CB 0.852 30.332 29.700 -0.366 0.000 1.088 127 E HN 0.587 nan 8.360 nan 0.000 0.397 128 H N 3.608 122.430 119.070 -0.413 0.000 2.597 128 H HA 0.206 4.762 4.556 0.001 0.000 0.303 128 H C -0.631 174.469 175.328 -0.379 0.000 1.057 128 H CA -0.319 55.570 56.048 -0.265 0.000 1.261 128 H CB 0.305 29.994 29.762 -0.120 0.000 1.397 128 H HN 0.392 nan 8.280 nan 0.000 0.461 129 Y N 1.900 122.216 120.300 0.028 0.000 2.353 129 Y HA 0.187 4.738 4.550 0.001 0.000 0.340 129 Y C 1.057 176.958 175.900 0.002 0.000 0.972 129 Y CA -0.687 57.397 58.100 -0.026 0.000 1.157 129 Y CB 1.083 39.460 38.460 -0.139 0.000 1.157 129 Y HN 0.419 nan 8.280 nan 0.000 0.495 130 R N 4.106 124.680 120.500 0.124 0.000 2.491 130 R HA 0.348 4.688 4.340 0.001 0.000 0.283 130 R C -1.100 175.236 176.300 0.060 0.000 1.072 130 R CA -0.020 56.121 56.100 0.069 0.000 1.048 130 R CB 0.263 30.522 30.300 -0.069 0.000 0.983 130 R HN 0.777 nan 8.270 nan 0.000 0.450 131 I N 6.067 126.695 120.570 0.097 0.000 2.371 131 I HA 0.158 4.328 4.170 0.001 0.000 0.282 131 I C -0.325 175.872 176.117 0.133 0.000 1.031 131 I CA -0.837 60.534 61.300 0.118 0.000 1.180 131 I CB 1.562 39.668 38.000 0.177 0.000 1.336 131 I HN 0.567 nan 8.210 nan 0.000 0.467 132 M N 6.148 125.807 119.600 0.097 0.000 2.269 132 M HA 0.038 4.518 4.480 0.001 0.000 0.350 132 M C -0.614 175.871 176.300 0.308 0.000 1.429 132 M CA 0.549 55.930 55.300 0.135 0.000 1.063 132 M CB -0.047 32.606 32.600 0.088 0.000 1.841 132 M HN 0.286 nan 8.290 nan 0.000 0.455 133 Y N 4.294 124.683 120.300 0.149 0.000 2.587 133 Y HA 0.451 5.001 4.550 0.001 0.000 0.328 133 Y C -1.254 174.786 175.900 0.233 0.000 0.980 133 Y CA -1.147 57.070 58.100 0.195 0.000 1.272 133 Y CB 0.047 38.586 38.460 0.132 0.000 1.094 133 Y HN 0.721 nan 8.280 nan 0.000 0.503 134 H N 2.822 122.014 119.070 0.202 0.000 3.038 134 H HA 0.571 5.128 4.556 0.001 0.000 0.362 134 H C -0.082 175.280 175.328 0.056 0.000 1.167 134 H CA -0.275 55.807 56.048 0.056 0.000 1.197 134 H CB 1.789 31.604 29.762 0.089 0.000 1.840 134 H HN 0.592 nan 8.280 nan 0.000 0.540 135 A N 2.602 125.148 122.820 -0.456 0.000 2.791 135 A HA -0.172 4.148 4.320 0.001 0.000 0.292 135 A C 0.985 178.510 177.584 -0.099 0.000 1.487 135 A CA 1.259 53.136 52.037 -0.266 0.000 0.760 135 A CB -2.435 16.481 19.000 -0.140 0.000 1.031 135 A HN 1.541 nan 8.150 nan 0.000 0.503 136 S N -2.104 113.521 115.700 -0.126 0.000 3.641 136 S HA -0.202 4.268 4.470 0.001 0.000 0.346 136 S C 0.081 174.799 174.600 0.198 0.000 1.074 136 S CA 2.169 60.366 58.200 -0.005 0.000 1.026 136 S CB -1.017 62.182 63.200 -0.002 0.000 0.908 136 S HN 1.168 nan 8.310 nan 0.000 0.479 137 K N -0.863 119.725 120.400 0.314 0.000 2.522 137 K HA 0.780 5.100 4.320 0.001 0.000 0.275 137 K C -1.061 175.880 176.600 0.568 0.000 1.006 137 K CA -0.896 55.642 56.287 0.418 0.000 0.890 137 K CB 1.507 34.193 32.500 0.310 0.000 1.475 137 K HN 0.072 nan 8.250 nan 0.000 0.441 138 L N 0.572 122.077 121.223 0.469 0.000 2.408 138 L HA 0.589 4.930 4.340 0.001 0.000 0.268 138 L C -0.767 176.319 176.870 0.360 0.000 0.986 138 L CA -0.601 54.477 54.840 0.397 0.000 0.820 138 L CB 2.163 44.387 42.059 0.276 0.000 1.303 138 L HN 0.544 nan 8.230 nan 0.000 0.411 139 S N 1.471 117.290 115.700 0.199 0.000 2.537 139 S HA 0.620 5.090 4.470 0.001 0.000 0.271 139 S C 0.030 174.651 174.600 0.035 0.000 1.148 139 S CA -0.473 57.730 58.200 0.004 0.000 0.868 139 S CB 1.544 64.383 63.200 -0.602 0.000 1.115 139 S HN 0.584 nan 8.310 nan 0.000 0.461 140 I N 1.516 122.118 120.570 0.055 0.000 3.616 140 I HA 0.158 4.329 4.170 0.001 0.000 0.296 140 I C 0.868 176.979 176.117 -0.009 0.000 1.226 140 I CA 0.348 61.656 61.300 0.013 0.000 1.394 140 I CB 0.202 38.165 38.000 -0.061 0.000 1.171 140 I HN 0.730 nan 8.210 nan 0.000 0.442 141 D N -0.253 120.141 120.400 -0.010 0.000 2.433 141 D HA -0.005 4.635 4.640 0.001 0.000 0.211 141 D C 0.341 176.603 176.300 -0.063 0.000 1.114 141 D CA -0.045 53.946 54.000 -0.015 0.000 0.837 141 D CB -0.159 40.660 40.800 0.033 0.000 0.984 141 D HN 0.166 nan 8.370 nan 0.000 0.505 142 E N -0.221 119.859 120.200 -0.199 0.000 2.586 142 E HA -0.263 4.088 4.350 0.001 0.000 0.259 142 E C 0.249 176.803 176.600 -0.076 0.000 1.107 142 E CA 0.841 57.096 56.400 -0.242 0.000 0.754 142 E CB -1.114 28.595 29.700 0.014 0.000 1.335 142 E HN 0.602 nan 8.360 nan 0.000 0.411 143 E N -0.849 119.271 120.200 -0.133 0.000 2.414 143 E HA 0.086 4.437 4.350 0.001 0.000 0.208 143 E C 0.506 177.116 176.600 0.017 0.000 0.820 143 E CA 0.907 57.323 56.400 0.026 0.000 1.143 143 E CB 1.254 30.970 29.700 0.026 0.000 1.150 143 E HN 0.169 nan 8.360 nan 0.000 0.540 144 V N -0.479 119.343 119.914 -0.154 0.000 2.638 144 V HA 0.571 4.692 4.120 0.001 0.000 0.306 144 V C -1.234 174.524 176.094 -0.561 0.000 1.052 144 V CA -0.946 61.204 62.300 -0.251 0.000 0.885 144 V CB 0.659 32.331 31.823 -0.252 0.000 0.999 144 V HN -0.046 nan 8.190 nan 0.000 0.424 145 Y N 3.842 123.772 120.300 -0.617 0.000 2.587 145 Y HA 0.920 5.471 4.550 0.001 0.000 0.337 145 Y C -0.362 174.982 175.900 -0.926 0.000 1.065 145 Y CA -1.360 56.437 58.100 -0.504 0.000 1.126 145 Y CB 2.065 40.426 38.460 -0.164 0.000 1.279 145 Y HN 0.717 nan 8.280 nan 0.000 0.489 146 F N -1.394 118.669 119.950 0.189 0.000 2.662 146 F HA 0.439 4.966 4.527 0.001 0.000 0.312 146 F C 0.621 176.490 175.800 0.114 0.000 1.113 146 F CA -1.099 56.961 58.000 0.100 0.000 0.951 146 F CB 1.661 40.693 39.000 0.054 0.000 1.344 146 F HN 0.435 nan 8.300 nan 0.000 0.462 147 E N 0.146 120.502 120.200 0.260 0.000 2.201 147 E HA 0.056 4.407 4.350 0.001 0.000 0.193 147 E C -0.419 176.252 176.600 0.119 0.000 0.957 147 E CA 0.445 56.947 56.400 0.171 0.000 0.858 147 E CB 0.215 29.966 29.700 0.085 0.000 0.816 147 E HN 0.625 nan 8.360 nan 0.000 0.475 148 N N -0.980 117.767 118.700 0.078 0.000 2.321 148 N HA 0.191 4.931 4.740 0.001 0.000 0.290 148 N C 0.254 175.750 175.510 -0.023 0.000 1.212 148 N CA -0.590 52.449 53.050 -0.018 0.000 0.767 148 N CB 0.986 39.437 38.487 -0.060 0.000 1.494 148 N HN -0.185 nan 8.380 nan 0.000 0.479 149 L N -0.134 121.047 121.223 -0.071 0.000 2.127 149 L HA -0.112 4.229 4.340 0.001 0.000 0.211 149 L C 2.098 179.046 176.870 0.130 0.000 1.089 149 L CA 1.242 56.081 54.840 -0.001 0.000 0.757 149 L CB -0.461 41.647 42.059 0.083 0.000 0.899 149 L HN 0.647 nan 8.230 nan 0.000 0.434 150 M N -0.750 118.975 119.600 0.209 0.000 2.108 150 M HA -0.271 4.210 4.480 0.001 0.000 0.261 150 M C 2.392 178.739 176.300 0.078 0.000 1.066 150 M CA 1.862 57.316 55.300 0.257 0.000 1.107 150 M CB -0.401 32.272 32.600 0.121 0.000 1.356 150 M HN 0.325 nan 8.290 nan 0.000 0.406 151 Q N 0.071 119.879 119.800 0.014 0.000 2.084 151 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 151 Q C 2.152 177.974 176.000 -0.296 0.000 0.978 151 Q CA 1.498 57.308 55.803 0.012 0.000 0.844 151 Q CB -0.371 28.489 28.738 0.203 0.000 0.898 151 Q HN 0.550 nan 8.270 nan 0.000 0.426 152 L N 0.309 121.135 121.223 -0.662 0.000 1.973 152 L HA -0.177 4.163 4.340 0.001 0.000 0.208 152 L C 2.301 178.870 176.870 -0.502 0.000 1.073 152 L CA 1.059 55.217 54.840 -1.135 0.000 0.746 152 L CB -0.365 41.210 42.059 -0.807 0.000 0.891 152 L HN 0.003 nan 8.230 nan 0.000 0.433 153 V N 0.405 120.074 119.914 -0.408 0.000 2.317 153 V HA -0.335 3.786 4.120 0.001 0.000 0.251 153 V C 2.729 178.652 176.094 -0.285 0.000 1.065 153 V CA 2.219 64.225 62.300 -0.490 0.000 1.049 153 V CB -0.839 30.516 31.823 -0.780 0.000 0.651 153 V HN 0.591 nan 8.190 nan 0.000 0.450 154 E N -0.358 119.765 120.200 -0.128 0.000 2.058 154 E HA -0.271 4.080 4.350 0.001 0.000 0.194 154 E C 2.182 178.750 176.600 -0.052 0.000 0.997 154 E CA 1.944 58.321 56.400 -0.039 0.000 0.801 154 E CB -0.365 29.349 29.700 0.024 0.000 0.746 154 E HN 0.826 nan 8.360 nan 0.000 0.450 155 H N -1.256 117.672 119.070 -0.236 0.000 2.265 155 H HA -0.187 4.369 4.556 0.001 0.000 0.295 155 H C 1.677 176.780 175.328 -0.375 0.000 1.084 155 H CA 1.888 57.759 56.048 -0.295 0.000 1.261 155 H CB -0.135 29.396 29.762 -0.384 0.000 1.360 155 H HN 0.234 nan 8.280 nan 0.000 0.487 156 Y N -0.019 120.060 120.300 -0.368 0.000 2.616 156 Y HA -0.062 4.489 4.550 0.001 0.000 0.296 156 Y C 2.535 178.209 175.900 -0.377 0.000 1.154 156 Y CA 0.785 58.605 58.100 -0.467 0.000 1.325 156 Y CB 0.240 38.386 38.460 -0.523 0.000 1.007 156 Y HN 0.217 nan 8.280 nan 0.000 0.542 157 T N -1.452 112.983 114.554 -0.198 0.000 3.014 157 T HA -0.087 4.264 4.350 0.001 0.000 0.263 157 T C 1.849 176.497 174.700 -0.087 0.000 1.078 157 T CA 1.617 63.623 62.100 -0.156 0.000 1.135 157 T CB -0.105 68.701 68.868 -0.102 0.000 0.895 157 T HN 0.322 nan 8.240 nan 0.000 0.480 158 T N 0.925 115.425 114.554 -0.091 0.000 2.942 158 T HA 0.033 4.384 4.350 0.001 0.000 0.265 158 T C 0.532 175.189 174.700 -0.072 0.000 1.062 158 T CA 0.620 62.687 62.100 -0.055 0.000 1.139 158 T CB 0.125 68.982 68.868 -0.018 0.000 0.883 158 T HN 0.394 nan 8.240 nan 0.000 0.468 159 D N -1.225 119.098 120.400 -0.129 0.000 2.787 159 D HA 0.333 4.974 4.640 0.001 0.000 0.215 159 D C 0.634 176.850 176.300 -0.139 0.000 1.246 159 D CA -0.056 53.875 54.000 -0.115 0.000 0.798 159 D CB 1.535 42.276 40.800 -0.097 0.000 1.649 159 D HN 0.003 nan 8.370 nan 0.000 0.507 160 A N 3.046 125.817 122.820 -0.081 0.000 1.948 160 A HA -0.155 4.166 4.320 0.001 0.000 0.220 160 A C 1.092 178.675 177.584 -0.003 0.000 1.177 160 A CA 2.063 54.068 52.037 -0.054 0.000 0.636 160 A CB -0.558 18.405 19.000 -0.062 0.000 0.815 160 A HN 0.806 nan 8.150 nan 0.000 0.449 161 D N -3.010 117.360 120.400 -0.050 0.000 2.692 161 D HA -0.094 4.547 4.640 0.001 0.000 0.233 161 D C 0.897 177.218 176.300 0.036 0.000 1.172 161 D CA 2.038 56.019 54.000 -0.032 0.000 0.636 161 D CB -1.412 39.284 40.800 -0.174 0.000 1.028 161 D HN 1.424 nan 8.370 nan 0.000 0.419 162 G N -1.888 106.907 108.800 -0.008 0.000 2.307 162 G HA2 -0.227 3.734 3.960 0.001 0.000 0.210 162 G HA3 -0.227 3.734 3.960 0.001 0.000 0.210 162 G C 0.514 175.364 174.900 -0.083 0.000 1.005 162 G CA 0.002 45.088 45.100 -0.022 0.000 0.634 162 G HN 0.509 nan 8.290 nan 0.000 0.496 163 L N 0.738 121.851 121.223 -0.182 0.000 2.466 163 L HA 0.300 4.640 4.340 0.001 0.000 0.257 163 L C 2.363 179.176 176.870 -0.095 0.000 1.189 163 L CA -0.158 54.494 54.840 -0.314 0.000 0.813 163 L CB 0.530 42.235 42.059 -0.589 0.000 1.118 163 L HN 0.298 nan 8.230 nan 0.000 0.471 164 c N -0.298 118.316 118.600 0.025 0.000 2.401 164 c HA -0.107 4.464 4.570 0.001 0.000 0.276 164 c C 1.336 175.426 174.090 0.001 0.000 1.233 164 c CA 1.512 57.873 56.329 0.055 0.000 1.753 164 c CB -0.520 42.059 42.510 0.114 0.000 2.029 164 c HN 0.874 nan 8.230 nan 0.000 0.478 165 T N -1.619 112.915 114.554 -0.033 0.000 2.802 165 T HA 0.454 4.805 4.350 0.001 0.000 0.311 165 T C -0.902 173.749 174.700 -0.081 0.000 1.405 165 T CA -0.779 61.297 62.100 -0.040 0.000 1.016 165 T CB 1.090 69.949 68.868 -0.015 0.000 1.352 165 T HN 0.626 nan 8.240 nan 0.000 0.498 166 R N 2.243 122.703 120.500 -0.067 0.000 2.679 166 R HA 0.588 4.928 4.340 0.001 0.000 0.269 166 R C -0.137 176.100 176.300 -0.105 0.000 1.076 166 R CA -0.714 55.331 56.100 -0.092 0.000 1.160 166 R CB 0.109 30.369 30.300 -0.067 0.000 1.054 166 R HN 0.492 nan 8.270 nan 0.000 0.507 167 L N 2.451 123.559 121.223 -0.191 0.000 2.380 167 L HA 0.184 4.524 4.340 0.001 0.000 0.273 167 L C 0.782 177.652 176.870 0.000 0.000 1.138 167 L CA -0.007 54.686 54.840 -0.244 0.000 0.832 167 L CB 0.550 42.101 42.059 -0.846 0.000 1.124 167 L HN 0.731 nan 8.230 nan 0.000 0.454 168 I N 0.981 121.669 120.570 0.197 0.000 4.518 168 I HA 0.164 4.334 4.170 0.001 0.000 0.247 168 I C 0.496 176.755 176.117 0.237 0.000 0.994 168 I CA -0.472 60.932 61.300 0.173 0.000 2.009 168 I CB 0.206 38.264 38.000 0.097 0.000 1.547 168 I HN 0.444 nan 8.210 nan 0.000 0.463 169 K N 3.373 123.864 120.400 0.152 0.000 2.276 169 K HA 0.325 4.645 4.320 0.001 0.000 0.285 169 K C -2.536 173.991 176.600 -0.122 0.000 1.062 169 K CA -1.648 54.671 56.287 0.053 0.000 0.918 169 K CB 1.094 33.604 32.500 0.016 0.000 1.055 169 K HN -0.118 nan 8.250 nan 0.000 0.477 170 P HA 0.080 nan 4.420 nan 0.000 0.279 170 P C -1.110 176.032 177.300 -0.263 0.000 1.239 170 P CA -0.445 62.328 63.100 -0.545 0.000 0.789 170 P CB 0.682 32.314 31.700 -0.113 0.000 0.933 171 K N 3.749 123.990 120.400 -0.265 0.000 2.222 171 K HA 0.162 4.483 4.320 0.001 0.000 0.243 171 K C -0.667 176.011 176.600 0.131 0.000 1.160 171 K CA -0.430 55.832 56.287 -0.041 0.000 1.090 171 K CB -0.668 31.803 32.500 -0.047 0.000 1.694 171 K HN 0.237 nan 8.250 nan 0.000 0.361 172 V N 4.389 124.333 119.914 0.049 0.000 2.681 172 V HA -0.123 3.998 4.120 0.001 0.000 0.306 172 V C 1.130 177.235 176.094 0.017 0.000 1.077 172 V CA 0.475 62.786 62.300 0.019 0.000 1.224 172 V CB 0.134 31.953 31.823 -0.008 0.000 0.879 172 V HN 0.638 nan 8.190 nan 0.000 0.494 173 M N 4.615 124.114 119.600 -0.168 0.000 2.235 173 M HA 0.287 4.767 4.480 0.001 0.000 0.351 173 M C 0.295 176.547 176.300 -0.080 0.000 1.178 173 M CA -0.338 54.833 55.300 -0.216 0.000 1.143 173 M CB 0.555 32.797 32.600 -0.596 0.000 1.530 173 M HN 0.586 nan 8.290 nan 0.000 0.461 174 E N 2.885 123.076 120.200 -0.014 0.000 2.384 174 E HA 0.206 4.557 4.350 0.001 0.000 0.266 174 E C 0.501 177.088 176.600 -0.023 0.000 1.012 174 E CA 1.097 57.492 56.400 -0.008 0.000 0.901 174 E CB 0.620 30.328 29.700 0.014 0.000 0.967 174 E HN 0.986 nan 8.360 nan 0.000 0.435 175 G N 2.849 111.636 108.800 -0.022 0.000 2.248 175 G HA2 -0.241 3.719 3.960 0.001 0.000 0.263 175 G HA3 -0.241 3.719 3.960 0.001 0.000 0.263 175 G C 0.245 175.123 174.900 -0.036 0.000 1.082 175 G CA 0.560 45.647 45.100 -0.023 0.000 0.863 175 G HN 0.543 nan 8.290 nan 0.000 0.495 176 T N -0.644 113.883 114.554 -0.046 0.000 2.855 176 T HA 0.627 4.978 4.350 0.001 0.000 0.281 176 T C 0.001 174.671 174.700 -0.050 0.000 1.007 176 T CA -0.304 61.761 62.100 -0.060 0.000 1.009 176 T CB 1.677 70.492 68.868 -0.088 0.000 0.983 176 T HN 0.718 nan 8.240 nan 0.000 0.455 177 V N 4.379 124.263 119.914 -0.051 0.000 2.378 177 V HA 0.605 4.725 4.120 0.001 0.000 0.288 177 V C 0.631 176.699 176.094 -0.042 0.000 1.016 177 V CA -1.274 60.998 62.300 -0.045 0.000 0.840 177 V CB 1.062 32.852 31.823 -0.054 0.000 0.994 177 V HN 1.153 nan 8.190 nan 0.000 0.431 178 A N 4.116 126.919 122.820 -0.028 0.000 2.512 178 A HA 0.395 4.716 4.320 0.001 0.000 0.278 178 A C 1.704 179.300 177.584 0.020 0.000 1.128 178 A CA 0.616 52.646 52.037 -0.010 0.000 0.818 178 A CB -0.173 18.830 19.000 0.006 0.000 1.044 178 A HN 1.407 nan 8.150 nan 0.000 0.526 179 A N 2.878 125.723 122.820 0.041 0.000 1.917 179 A HA -0.247 4.074 4.320 0.001 0.000 0.219 179 A C 2.203 179.955 177.584 0.280 0.000 1.182 179 A CA 1.826 53.944 52.037 0.135 0.000 0.633 179 A CB -0.447 18.691 19.000 0.230 0.000 0.819 179 A HN 0.933 nan 8.150 nan 0.000 0.448 180 Q N 0.086 120.019 119.800 0.223 0.000 2.045 180 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 180 Q C 1.182 177.333 176.000 0.253 0.000 0.991 180 Q CA 1.827 57.776 55.803 0.243 0.000 0.851 180 Q CB -0.982 27.834 28.738 0.130 0.000 0.911 180 Q HN 0.620 nan 8.270 nan 0.000 0.418 181 D N 0.907 121.406 120.400 0.166 0.000 2.117 181 D HA -0.132 4.509 4.640 0.001 0.000 0.198 181 D C 1.915 178.322 176.300 0.178 0.000 0.982 181 D CA 1.285 55.392 54.000 0.179 0.000 0.828 181 D CB -0.153 40.712 40.800 0.108 0.000 0.967 181 D HN 0.243 nan 8.370 nan 0.000 0.464 182 E N 0.301 120.547 120.200 0.076 0.000 2.070 182 E HA -0.171 4.180 4.350 0.001 0.000 0.197 182 E C 1.963 178.543 176.600 -0.034 0.000 1.004 182 E CA 1.068 57.436 56.400 -0.052 0.000 0.805 182 E CB -0.534 29.034 29.700 -0.220 0.000 0.744 182 E HN 0.318 nan 8.360 nan 0.000 0.451 183 F N -1.222 118.816 119.950 0.145 0.000 2.186 183 F HA -0.134 4.393 4.527 0.001 0.000 0.299 183 F C 2.199 178.119 175.800 0.200 0.000 1.090 183 F CA 1.188 59.309 58.000 0.202 0.000 1.307 183 F CB -0.420 38.691 39.000 0.186 0.000 1.019 183 F HN 0.133 nan 8.300 nan 0.000 0.489 184 Y N 1.196 121.648 120.300 0.252 0.000 2.163 184 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 184 Y C 2.408 178.345 175.900 0.062 0.000 1.136 184 Y CA 1.373 59.554 58.100 0.135 0.000 1.147 184 Y CB -0.201 38.319 38.460 0.101 0.000 0.987 184 Y HN -0.229 nan 8.280 nan 0.000 0.509 185 R N -0.348 120.157 120.500 0.008 0.000 2.115 185 R HA -0.031 4.309 4.340 0.001 0.000 0.230 185 R C 1.976 178.197 176.300 -0.132 0.000 1.111 185 R CA 1.214 57.259 56.100 -0.091 0.000 0.976 185 R CB -1.224 29.095 30.300 0.032 0.000 0.870 185 R HN 0.243 nan 8.270 nan 0.000 0.445 186 S N -0.049 115.625 115.700 -0.043 0.000 2.701 186 S HA 0.171 4.641 4.470 0.001 0.000 0.220 186 S C 0.916 175.380 174.600 -0.226 0.000 0.954 186 S CA 0.524 58.714 58.200 -0.016 0.000 0.936 186 S CB 0.267 63.575 63.200 0.180 0.000 0.777 186 S HN 0.627 nan 8.310 nan 0.000 0.518 187 G N 0.757 109.350 108.800 -0.345 0.000 2.221 187 G HA2 -0.255 3.706 3.960 0.001 0.000 0.265 187 G HA3 -0.255 3.706 3.960 0.001 0.000 0.265 187 G C 0.042 174.515 174.900 -0.711 0.000 1.041 187 G CA 0.142 44.904 45.100 -0.564 0.000 0.807 187 G HN 0.696 nan 8.290 nan 0.000 0.502 188 W N -0.413 120.887 121.300 -0.000 0.000 2.846 188 W HA 0.672 5.332 4.660 0.001 0.000 0.391 188 W C 1.054 177.601 176.519 0.047 0.000 1.011 188 W CA -0.152 57.221 57.345 0.047 0.000 1.832 188 W CB 0.538 30.101 29.460 0.171 0.000 1.151 188 W HN 0.632 nan 8.180 nan 0.000 0.582 189 A N 1.680 124.622 122.820 0.204 0.000 2.309 189 A HA 0.560 4.880 4.320 0.001 0.000 0.290 189 A C -0.483 177.191 177.584 0.151 0.000 1.206 189 A CA -0.068 52.096 52.037 0.212 0.000 0.850 189 A CB 0.279 19.482 19.000 0.339 0.000 1.118 189 A HN 0.039 nan 8.150 nan 0.000 0.523 190 L N 1.830 123.123 121.223 0.117 0.000 2.400 190 L HA 0.408 4.748 4.340 0.001 0.000 0.264 190 L C 0.334 177.330 176.870 0.210 0.000 1.061 190 L CA -0.479 54.439 54.840 0.130 0.000 0.799 190 L CB 0.641 42.610 42.059 -0.150 0.000 1.240 190 L HN 0.647 nan 8.230 nan 0.000 0.461 191 N N 1.261 120.164 118.700 0.338 0.000 2.511 191 N HA 0.114 4.854 4.740 0.001 0.000 0.249 191 N C 0.840 176.486 175.510 0.227 0.000 0.971 191 N CA -0.413 52.773 53.050 0.228 0.000 0.938 191 N CB 1.642 40.225 38.487 0.160 0.000 1.131 191 N HN 0.551 nan 8.380 nan 0.000 0.505 192 M N 3.491 123.181 119.600 0.150 0.000 2.108 192 M HA -0.241 4.239 4.480 0.001 0.000 0.257 192 M C 1.205 177.548 176.300 0.071 0.000 1.071 192 M CA 2.061 57.423 55.300 0.103 0.000 1.093 192 M CB -0.155 32.495 32.600 0.082 0.000 1.345 192 M HN 0.239 nan 8.290 nan 0.000 0.403 193 K N 0.221 120.655 120.400 0.057 0.000 2.218 193 K HA -0.101 4.220 4.320 0.001 0.000 0.205 193 K C 1.516 178.114 176.600 -0.004 0.000 1.046 193 K CA 1.272 57.573 56.287 0.024 0.000 0.933 193 K CB -0.609 31.905 32.500 0.022 0.000 0.728 193 K HN 0.430 nan 8.250 nan 0.000 0.454 194 E N 0.150 120.343 120.200 -0.011 0.000 2.444 194 E HA 0.097 4.447 4.350 0.001 0.000 0.191 194 E C -0.367 176.164 176.600 -0.116 0.000 1.041 194 E CA -0.016 56.303 56.400 -0.136 0.000 0.883 194 E CB 0.240 29.744 29.700 -0.327 0.000 1.024 194 E HN 0.131 nan 8.360 nan 0.000 0.470 195 L N 1.618 122.867 121.223 0.044 0.000 2.325 195 L HA 0.328 4.669 4.340 0.001 0.000 0.281 195 L C -1.000 175.868 176.870 -0.003 0.000 1.004 195 L CA -0.388 54.515 54.840 0.105 0.000 0.823 195 L CB 1.106 43.271 42.059 0.176 0.000 1.236 195 L HN -0.301 nan 8.230 nan 0.000 0.415 196 K N 6.699 127.090 120.400 -0.015 0.000 2.339 196 K HA 0.462 4.783 4.320 0.001 0.000 0.264 196 K C -0.492 176.076 176.600 -0.054 0.000 0.986 196 K CA -0.575 55.688 56.287 -0.040 0.000 0.866 196 K CB 2.051 34.529 32.500 -0.036 0.000 1.103 196 K HN 0.620 nan 8.250 nan 0.000 0.441 197 L N 4.282 125.462 121.223 -0.072 0.000 2.397 197 L HA 0.332 4.673 4.340 0.001 0.000 0.271 197 L C 0.692 177.532 176.870 -0.051 0.000 1.148 197 L CA -0.174 54.622 54.840 -0.074 0.000 0.825 197 L CB 0.231 42.240 42.059 -0.083 0.000 1.117 197 L HN 0.358 nan 8.230 nan 0.000 0.456 198 L N 0.949 122.142 121.223 -0.050 0.000 2.794 198 L HA 0.359 4.699 4.340 0.001 0.000 0.247 198 L C 0.040 176.894 176.870 -0.028 0.000 1.765 198 L CA -1.021 53.794 54.840 -0.042 0.000 1.880 198 L CB 0.260 42.283 42.059 -0.059 0.000 2.151 198 L HN 0.593 nan 8.230 nan 0.000 0.571 199 Q N 0.280 120.066 119.800 -0.023 0.000 2.726 199 Q HA 0.038 4.379 4.340 0.001 0.000 0.242 199 Q C -0.902 175.100 176.000 0.002 0.000 1.130 199 Q CA 0.352 56.151 55.803 -0.006 0.000 1.031 199 Q CB -0.313 28.426 28.738 0.001 0.000 1.326 199 Q HN 0.468 nan 8.270 nan 0.000 0.572 200 T N 1.434 115.997 114.554 0.014 0.000 2.743 200 T HA 0.361 4.711 4.350 0.001 0.000 0.292 200 T C 1.264 175.985 174.700 0.035 0.000 0.972 200 T CA -0.537 61.577 62.100 0.024 0.000 0.967 200 T CB 0.339 69.219 68.868 0.021 0.000 0.926 200 T HN 0.484 nan 8.240 nan 0.000 0.459 201 I N 1.764 122.364 120.570 0.051 0.000 2.394 201 I HA 0.119 4.289 4.170 0.001 0.000 0.251 201 I C 1.427 177.572 176.117 0.046 0.000 1.136 201 I CA 0.616 61.957 61.300 0.069 0.000 1.425 201 I CB 0.006 38.070 38.000 0.106 0.000 1.079 201 I HN 0.692 nan 8.210 nan 0.000 0.425 202 G N 1.046 109.868 108.800 0.036 0.000 2.617 202 G HA2 0.271 4.232 3.960 0.001 0.000 0.305 202 G HA3 0.271 4.232 3.960 0.001 0.000 0.305 202 G C -1.143 173.765 174.900 0.013 0.000 1.436 202 G CA -0.748 44.364 45.100 0.020 0.000 1.036 202 G HN -0.124 nan 8.290 nan 0.000 0.589 203 K N 0.406 120.807 120.400 0.001 0.000 2.144 203 K HA 0.700 5.021 4.320 0.001 0.000 0.270 203 K C 0.446 177.028 176.600 -0.029 0.000 1.005 203 K CA -0.100 56.181 56.287 -0.010 0.000 0.932 203 K CB 1.931 34.421 32.500 -0.016 0.000 1.021 203 K HN 0.696 nan 8.250 nan 0.000 0.462 204 G N 1.002 109.775 108.800 -0.045 0.000 2.708 204 G HA2 0.180 4.140 3.960 0.001 0.000 0.289 204 G HA3 0.180 4.140 3.960 0.001 0.000 0.289 204 G C -0.114 174.683 174.900 -0.172 0.000 1.416 204 G CA -0.708 44.340 45.100 -0.087 0.000 0.829 204 G HN 0.530 nan 8.290 nan 0.000 0.480 205 E N 0.028 120.036 120.200 -0.319 0.000 2.045 205 E HA -0.184 4.167 4.350 0.001 0.000 0.212 205 E C 0.650 176.811 176.600 -0.733 0.000 1.039 205 E CA 2.181 58.153 56.400 -0.713 0.000 0.860 205 E CB -0.312 28.657 29.700 -1.219 0.000 0.776 205 E HN 0.389 nan 8.360 nan 0.000 0.467 206 F N -0.375 119.569 119.950 -0.011 0.000 2.928 206 F HA 0.691 5.218 4.527 0.001 0.000 0.337 206 F C 0.413 176.215 175.800 0.002 0.000 1.259 206 F CA -0.313 57.685 58.000 -0.003 0.000 1.267 206 F CB 1.171 40.170 39.000 -0.002 0.000 0.986 206 F HN 0.199 nan 8.300 nan 0.000 0.507 207 G N -0.210 108.648 108.800 0.096 0.000 2.322 207 G HA2 0.202 4.163 3.960 0.001 0.000 0.289 207 G HA3 0.202 4.163 3.960 0.001 0.000 0.289 207 G C -2.087 172.843 174.900 0.049 0.000 1.687 207 G CA -1.128 44.022 45.100 0.082 0.000 0.944 207 G HN -0.060 nan 8.290 nan 0.000 0.718 208 D N -0.365 120.067 120.400 0.053 0.000 2.272 208 D HA 0.644 5.285 4.640 0.001 0.000 0.247 208 D C -0.197 176.145 176.300 0.070 0.000 0.990 208 D CA -0.323 53.706 54.000 0.049 0.000 0.931 208 D CB 2.513 43.342 40.800 0.048 0.000 1.195 208 D HN 0.303 nan 8.370 nan 0.000 0.477 209 V N 1.606 121.556 119.914 0.060 0.000 2.604 209 V HA 0.503 4.623 4.120 0.001 0.000 0.305 209 V C -0.126 176.008 176.094 0.066 0.000 1.043 209 V CA -0.576 61.767 62.300 0.071 0.000 0.888 209 V CB 1.652 33.513 31.823 0.063 0.000 0.995 209 V HN 0.424 nan 8.190 nan 0.000 0.429 210 M N 4.591 124.229 119.600 0.064 0.000 2.457 210 M HA 0.527 5.008 4.480 0.001 0.000 0.300 210 M C -0.993 175.315 176.300 0.013 0.000 1.141 210 M CA -0.825 54.497 55.300 0.037 0.000 0.901 210 M CB 2.277 34.891 32.600 0.023 0.000 1.687 210 M HN 0.538 nan 8.290 nan 0.000 0.449 211 L N 1.889 123.101 121.223 -0.018 0.000 2.456 211 L HA 0.746 5.086 4.340 0.001 0.000 0.272 211 L C -0.033 176.767 176.870 -0.117 0.000 1.189 211 L CA 0.876 55.641 54.840 -0.124 0.000 0.846 211 L CB 0.575 42.526 42.059 -0.179 0.000 1.111 211 L HN 0.752 nan 8.230 nan 0.000 0.475 212 G N 2.747 111.460 108.800 -0.145 0.000 2.672 212 G HA2 0.403 4.363 3.960 0.001 0.000 0.292 212 G HA3 0.403 4.363 3.960 0.001 0.000 0.292 212 G C -1.983 172.871 174.900 -0.076 0.000 1.375 212 G CA -0.499 44.549 45.100 -0.088 0.000 0.890 212 G HN 0.649 nan 8.290 nan 0.000 0.476 213 D N -0.396 119.987 120.400 -0.030 0.000 2.425 213 D HA 0.398 5.038 4.640 0.001 0.000 0.240 213 D C -1.723 174.612 176.300 0.058 0.000 1.080 213 D CA -0.429 53.565 54.000 -0.010 0.000 0.836 213 D CB 1.735 42.513 40.800 -0.037 0.000 1.125 213 D HN 0.197 nan 8.370 nan 0.000 0.525 214 Y N 4.212 124.486 120.300 -0.043 0.000 2.326 214 Y HA 0.284 4.834 4.550 0.001 0.000 0.331 214 Y C 0.432 176.325 175.900 -0.011 0.000 0.962 214 Y CA -0.700 57.385 58.100 -0.026 0.000 1.167 214 Y CB 0.809 39.260 38.460 -0.016 0.000 1.148 214 Y HN 0.469 nan 8.280 nan 0.000 0.463 215 R N 4.118 124.299 120.500 -0.532 0.000 3.405 215 R HA -0.247 4.094 4.340 0.001 0.000 0.258 215 R C 0.973 177.192 176.300 -0.135 0.000 1.030 215 R CA 1.024 56.913 56.100 -0.351 0.000 0.691 215 R CB -2.071 27.989 30.300 -0.401 0.000 1.093 215 R HN 1.362 nan 8.270 nan 0.000 0.448 216 G N -1.265 107.480 108.800 -0.092 0.000 2.176 216 G HA2 -0.303 3.657 3.960 0.001 0.000 0.253 216 G HA3 -0.303 3.657 3.960 0.001 0.000 0.253 216 G C -0.097 174.797 174.900 -0.011 0.000 0.979 216 G CA 0.295 45.371 45.100 -0.041 0.000 0.641 216 G HN 0.471 nan 8.290 nan 0.000 0.530 217 N N 0.163 118.870 118.700 0.011 0.000 2.240 217 N HA 0.385 5.126 4.740 0.001 0.000 0.302 217 N C -0.258 175.268 175.510 0.026 0.000 1.106 217 N CA -0.693 52.375 53.050 0.031 0.000 0.778 217 N CB 1.389 39.913 38.487 0.060 0.000 1.431 217 N HN 0.250 nan 8.380 nan 0.000 0.479 218 K N 0.515 120.908 120.400 -0.012 0.000 2.436 218 K HA 0.309 4.630 4.320 0.001 0.000 0.275 218 K C -0.445 176.137 176.600 -0.030 0.000 0.999 218 K CA 0.041 56.256 56.287 -0.120 0.000 0.980 218 K CB 0.823 33.167 32.500 -0.260 0.000 0.919 218 K HN 0.185 nan 8.250 nan 0.000 0.484 219 V N 0.854 120.722 119.914 -0.077 0.000 3.204 219 V HA 0.586 4.707 4.120 0.001 0.000 0.298 219 V C -1.604 174.509 176.094 0.031 0.000 1.328 219 V CA -0.754 61.576 62.300 0.051 0.000 1.035 219 V CB 2.233 34.094 31.823 0.064 0.000 1.095 219 V HN 0.906 nan 8.190 nan 0.000 0.442 220 A N 3.471 126.365 122.820 0.124 0.000 2.303 220 A HA 0.861 5.182 4.320 0.001 0.000 0.317 220 A C -1.017 176.605 177.584 0.064 0.000 1.149 220 A CA -0.436 51.675 52.037 0.125 0.000 0.822 220 A CB 1.415 20.521 19.000 0.176 0.000 1.131 220 A HN 1.140 nan 8.150 nan 0.000 0.493 221 V N 2.228 122.177 119.914 0.058 0.000 2.577 221 V HA 0.485 4.606 4.120 0.001 0.000 0.303 221 V C -0.135 176.032 176.094 0.122 0.000 1.042 221 V CA -0.666 61.673 62.300 0.064 0.000 0.872 221 V CB 1.639 33.458 31.823 -0.008 0.000 0.998 221 V HN 0.961 nan 8.190 nan 0.000 0.423 222 K N 3.626 124.124 120.400 0.163 0.000 2.316 222 K HA 0.759 5.079 4.320 0.001 0.000 0.251 222 K C -0.876 175.849 176.600 0.209 0.000 0.934 222 K CA -0.507 55.876 56.287 0.159 0.000 0.802 222 K CB 1.760 34.325 32.500 0.110 0.000 1.171 222 K HN 0.932 nan 8.250 nan 0.000 0.426 223 C N 4.990 124.378 119.300 0.148 0.000 2.654 223 C HA 0.516 4.976 4.460 0.001 0.000 0.315 223 C C 0.355 175.356 174.990 0.019 0.000 1.054 223 C CA -1.396 57.632 59.018 0.016 0.000 1.419 223 C CB -1.054 26.648 27.740 -0.063 0.000 1.889 223 C HN 0.649 nan 8.230 nan 0.000 0.447 224 I N 2.660 123.260 120.570 0.049 0.000 3.094 224 I HA 0.095 4.266 4.170 0.001 0.000 0.291 224 I C 0.673 176.822 176.117 0.053 0.000 1.250 224 I CA 1.227 62.575 61.300 0.080 0.000 1.401 224 I CB 0.028 38.095 38.000 0.111 0.000 1.343 224 I HN 0.737 nan 8.210 nan 0.000 0.599 225 K N 2.705 123.167 120.400 0.103 0.000 2.395 225 K HA 0.325 4.646 4.320 0.001 0.000 0.247 225 K C -0.228 176.460 176.600 0.147 0.000 0.973 225 K CA -0.814 55.529 56.287 0.094 0.000 0.828 225 K CB 1.214 33.754 32.500 0.066 0.000 1.272 225 K HN 0.466 nan 8.250 nan 0.000 0.439 226 N N 1.421 120.213 118.700 0.154 0.000 2.727 226 N HA -0.204 4.537 4.740 0.001 0.000 0.249 226 N C -1.328 174.352 175.510 0.283 0.000 1.048 226 N CA 0.945 54.129 53.050 0.225 0.000 0.714 226 N CB -0.905 37.665 38.487 0.137 0.000 0.959 226 N HN 0.551 nan 8.380 nan 0.000 0.544 227 D N -0.958 119.570 120.400 0.213 0.000 2.483 227 D HA 0.609 5.250 4.640 0.001 0.000 0.281 227 D C 0.959 177.303 176.300 0.073 0.000 1.174 227 D CA 0.101 54.185 54.000 0.141 0.000 0.938 227 D CB 0.151 40.999 40.800 0.080 0.000 1.002 227 D HN 0.282 nan 8.370 nan 0.000 0.501 228 A N 1.521 124.402 122.820 0.102 0.000 1.902 228 A HA -0.143 4.178 4.320 0.001 0.000 0.217 228 A C 1.968 179.355 177.584 -0.328 0.000 1.181 228 A CA 2.045 53.981 52.037 -0.167 0.000 0.623 228 A CB -0.547 18.206 19.000 -0.412 0.000 0.818 228 A HN 0.501 nan 8.150 nan 0.000 0.443 229 T N -4.780 109.564 114.554 -0.349 0.000 3.107 229 T HA 0.467 4.817 4.350 0.001 0.000 0.249 229 T C 0.983 175.504 174.700 -0.299 0.000 1.096 229 T CA 1.039 62.817 62.100 -0.537 0.000 1.012 229 T CB 0.037 68.476 68.868 -0.714 0.000 0.977 229 T HN 1.815 nan 8.240 nan 0.000 0.527 230 A N 0.518 123.249 122.820 -0.148 0.000 2.945 230 A HA -0.317 4.003 4.320 0.001 0.000 0.263 230 A C 1.463 179.074 177.584 0.045 0.000 1.293 230 A CA 1.831 53.847 52.037 -0.036 0.000 0.944 230 A CB -2.656 16.304 19.000 -0.066 0.000 1.093 230 A HN 0.642 nan 8.150 nan 0.000 0.786 231 Q N -0.011 119.778 119.800 -0.019 0.000 2.002 231 Q HA 0.016 4.357 4.340 0.001 0.000 0.204 231 Q C 2.257 178.272 176.000 0.025 0.000 0.988 231 Q CA 3.466 59.269 55.803 0.001 0.000 0.843 231 Q CB -0.718 28.018 28.738 -0.004 0.000 0.908 231 Q HN 1.481 nan 8.270 nan 0.000 0.420 232 A N -0.051 122.787 122.820 0.031 0.000 1.873 232 A HA -0.215 4.105 4.320 0.001 0.000 0.218 232 A C 2.096 179.702 177.584 0.037 0.000 1.193 232 A CA 1.769 53.814 52.037 0.013 0.000 0.629 232 A CB -1.326 17.685 19.000 0.018 0.000 0.826 232 A HN 0.636 nan 8.150 nan 0.000 0.447 233 F N 0.242 120.156 119.950 -0.060 0.000 2.120 233 F HA -0.197 4.331 4.527 0.001 0.000 0.300 233 F C 1.805 177.569 175.800 -0.060 0.000 1.095 233 F CA 1.712 59.668 58.000 -0.073 0.000 1.249 233 F CB -0.169 38.775 39.000 -0.093 0.000 0.995 233 F HN 0.131 nan 8.300 nan 0.000 0.480 234 L N 0.399 121.579 121.223 -0.071 0.000 2.072 234 L HA -0.018 4.322 4.340 0.001 0.000 0.205 234 L C 2.826 179.626 176.870 -0.116 0.000 1.079 234 L CA 1.726 56.504 54.840 -0.104 0.000 0.752 234 L CB -2.256 39.847 42.059 0.074 0.000 0.906 234 L HN 0.282 nan 8.230 nan 0.000 0.436 235 A N -0.476 122.293 122.820 -0.085 0.000 1.865 235 A HA -0.275 4.045 4.320 0.001 0.000 0.217 235 A C 2.359 179.858 177.584 -0.143 0.000 1.191 235 A CA 2.021 54.002 52.037 -0.093 0.000 0.623 235 A CB -0.620 18.336 19.000 -0.072 0.000 0.826 235 A HN 0.489 nan 8.150 nan 0.000 0.444 236 E N -0.568 119.535 120.200 -0.161 0.000 2.106 236 E HA -0.048 4.303 4.350 0.001 0.000 0.192 236 E C 2.082 178.542 176.600 -0.233 0.000 0.984 236 E CA 0.864 57.166 56.400 -0.164 0.000 0.806 236 E CB -0.199 29.430 29.700 -0.119 0.000 0.750 236 E HN 0.559 nan 8.360 nan 0.000 0.458 237 A N 0.752 123.367 122.820 -0.343 0.000 1.874 237 A HA -0.140 4.180 4.320 0.001 0.000 0.214 237 A C 2.327 179.771 177.584 -0.233 0.000 1.189 237 A CA 1.623 53.423 52.037 -0.394 0.000 0.615 237 A CB -0.679 17.868 19.000 -0.755 0.000 0.830 237 A HN 0.413 nan 8.150 nan 0.000 0.443 238 S N -0.120 115.513 115.700 -0.111 0.000 2.356 238 S HA -0.168 4.303 4.470 0.001 0.000 0.223 238 S C 1.861 176.322 174.600 -0.231 0.000 1.032 238 S CA 1.407 59.526 58.200 -0.135 0.000 1.005 238 S CB -1.228 61.901 63.200 -0.118 0.000 0.867 238 S HN 0.654 nan 8.310 nan 0.000 0.449 239 V N 1.864 121.628 119.914 -0.251 0.000 2.392 239 V HA -0.101 4.020 4.120 0.001 0.000 0.249 239 V C 2.362 178.192 176.094 -0.439 0.000 1.059 239 V CA 2.179 64.267 62.300 -0.353 0.000 1.051 239 V CB -0.637 30.909 31.823 -0.462 0.000 0.658 239 V HN 0.579 nan 8.190 nan 0.000 0.455 240 M N 0.406 119.742 119.600 -0.440 0.000 2.374 240 M HA -0.109 4.371 4.480 0.001 0.000 0.264 240 M C 1.972 177.953 176.300 -0.532 0.000 1.067 240 M CA 2.011 57.012 55.300 -0.498 0.000 1.103 240 M CB -0.524 31.835 32.600 -0.401 0.000 1.402 240 M HN 0.713 nan 8.290 nan 0.000 0.444 241 T N -2.820 111.375 114.554 -0.599 0.000 3.118 241 T HA -0.038 4.313 4.350 0.001 0.000 0.260 241 T C 1.412 175.932 174.700 -0.301 0.000 1.139 241 T CA 0.640 62.258 62.100 -0.804 0.000 1.085 241 T CB -0.062 68.281 68.868 -0.876 0.000 0.934 241 T HN 0.487 nan 8.240 nan 0.000 0.518 242 Q N 0.094 119.765 119.800 -0.216 0.000 2.392 242 Q HA 0.376 4.717 4.340 0.001 0.000 0.219 242 Q C 0.226 176.247 176.000 0.036 0.000 0.895 242 Q CA -0.035 55.747 55.803 -0.035 0.000 0.929 242 Q CB 0.353 29.117 28.738 0.043 0.000 1.077 242 Q HN 0.497 nan 8.270 nan 0.000 0.532 243 L N 1.456 122.624 121.223 -0.091 0.000 2.349 243 L HA 0.386 4.727 4.340 0.001 0.000 0.275 243 L C 0.014 176.872 176.870 -0.020 0.000 1.115 243 L CA -0.315 54.518 54.840 -0.012 0.000 0.820 243 L CB 0.544 42.422 42.059 -0.301 0.000 1.135 243 L HN -0.084 nan 8.230 nan 0.000 0.445 244 R N 2.035 122.536 120.500 0.002 0.000 2.850 244 R HA 0.381 4.721 4.340 0.001 0.000 0.266 244 R C -1.613 174.493 176.300 -0.324 0.000 1.782 244 R CA -0.529 55.522 56.100 -0.082 0.000 1.310 244 R CB 0.385 30.714 30.300 0.048 0.000 1.337 244 R HN 0.691 nan 8.270 nan 0.000 0.546 245 H N 0.158 118.952 119.070 -0.459 0.000 3.029 245 H HA 0.211 4.768 4.556 0.001 0.000 0.358 245 H C 0.549 175.732 175.328 -0.242 0.000 1.129 245 H CA 0.013 55.760 56.048 -0.502 0.000 1.230 245 H CB 1.864 31.103 29.762 -0.872 0.000 1.827 245 H HN 0.397 nan 8.280 nan 0.000 0.530 246 S N 2.584 117.957 115.700 -0.544 0.000 2.465 246 S HA -0.146 4.324 4.470 0.001 0.000 0.241 246 S C 0.759 175.332 174.600 -0.045 0.000 1.000 246 S CA 1.277 59.325 58.200 -0.253 0.000 0.964 246 S CB -0.071 62.963 63.200 -0.276 0.000 0.763 246 S HN 0.691 nan 8.310 nan 0.000 0.512 247 N N 0.705 119.530 118.700 0.208 0.000 2.275 247 N HA 0.384 5.124 4.740 0.001 0.000 0.236 247 N C -0.873 174.727 175.510 0.149 0.000 1.154 247 N CA 0.040 53.218 53.050 0.214 0.000 0.866 247 N CB 0.649 39.291 38.487 0.258 0.000 1.093 247 N HN 0.430 nan 8.380 nan 0.000 0.515 248 L N 0.954 122.252 121.223 0.126 0.000 2.365 248 L HA 0.446 4.787 4.340 0.001 0.000 0.273 248 L C 0.067 177.022 176.870 0.142 0.000 1.000 248 L CA -0.955 53.984 54.840 0.166 0.000 0.819 248 L CB 2.695 44.801 42.059 0.078 0.000 1.284 248 L HN -0.284 nan 8.230 nan 0.000 0.418 249 V N 2.383 122.432 119.914 0.225 0.000 2.540 249 V HA -0.059 4.061 4.120 0.001 0.000 0.297 249 V C 0.338 176.509 176.094 0.128 0.000 1.024 249 V CA 0.094 62.486 62.300 0.153 0.000 1.105 249 V CB 0.977 32.894 31.823 0.156 0.000 0.938 249 V HN 0.732 nan 8.190 nan 0.000 0.482 250 Q N 3.951 123.789 119.800 0.064 0.000 2.261 250 Q HA 0.439 4.780 4.340 0.001 0.000 0.252 250 Q C -0.767 175.259 176.000 0.044 0.000 0.915 250 Q CA -0.375 55.448 55.803 0.034 0.000 0.915 250 Q CB 1.447 30.207 28.738 0.038 0.000 1.204 250 Q HN 0.665 nan 8.270 nan 0.000 0.421 251 L N 4.252 125.481 121.223 0.010 0.000 2.380 251 L HA 0.202 4.543 4.340 0.001 0.000 0.273 251 L C -0.388 176.581 176.870 0.164 0.000 1.138 251 L CA 0.247 55.092 54.840 0.008 0.000 0.832 251 L CB 0.629 42.572 42.059 -0.193 0.000 1.124 251 L HN 0.932 nan 8.230 nan 0.000 0.454 252 L N 3.925 125.224 121.223 0.127 0.000 2.470 252 L HA 0.615 4.955 4.340 0.001 0.000 0.219 252 L C 0.885 177.871 176.870 0.193 0.000 1.071 252 L CA 0.960 55.881 54.840 0.134 0.000 0.850 252 L CB -0.116 41.950 42.059 0.011 0.000 1.040 252 L HN 0.915 nan 8.230 nan 0.000 0.475 253 G N -2.008 106.898 108.800 0.177 0.000 2.327 253 G HA2 0.373 4.333 3.960 0.001 0.000 0.291 253 G HA3 0.373 4.333 3.960 0.001 0.000 0.291 253 G C -2.100 172.825 174.900 0.042 0.000 1.290 253 G CA 0.034 45.267 45.100 0.223 0.000 0.857 253 G HN -0.149 nan 8.290 nan 0.000 0.520 254 V N -0.217 119.711 119.914 0.024 0.000 3.007 254 V HA 0.849 4.969 4.120 0.001 0.000 0.311 254 V C -1.031 175.093 176.094 0.049 0.000 1.120 254 V CA -0.972 61.306 62.300 -0.036 0.000 0.980 254 V CB 1.928 33.562 31.823 -0.316 0.000 1.033 254 V HN 0.750 nan 8.190 nan 0.000 0.429 255 I N 4.925 125.574 120.570 0.132 0.000 2.478 255 I HA 0.537 4.708 4.170 0.001 0.000 0.287 255 I C -0.965 175.214 176.117 0.103 0.000 1.042 255 I CA -0.772 60.615 61.300 0.145 0.000 1.067 255 I CB 2.048 40.166 38.000 0.197 0.000 1.233 255 I HN 0.263 nan 8.210 nan 0.000 0.431 256 V N 5.462 125.405 119.914 0.049 0.000 2.628 256 V HA 0.477 4.597 4.120 0.001 0.000 0.306 256 V C -0.374 175.705 176.094 -0.025 0.000 1.045 256 V CA -0.537 61.727 62.300 -0.060 0.000 0.905 256 V CB 2.106 33.915 31.823 -0.024 0.000 0.997 256 V HN 0.699 nan 8.190 nan 0.000 0.436 257 E N 1.995 122.146 120.200 -0.082 0.000 2.361 257 E HA 0.187 4.538 4.350 0.001 0.000 0.270 257 E C 0.411 176.982 176.600 -0.048 0.000 0.911 257 E CA -0.232 56.149 56.400 -0.031 0.000 0.818 257 E CB 2.026 31.730 29.700 0.006 0.000 1.332 257 E HN 0.839 nan 8.360 nan 0.000 0.402 258 E N 3.631 123.823 120.200 -0.014 0.000 2.065 258 E HA -0.294 4.057 4.350 0.001 0.000 0.201 258 E C 1.635 178.244 176.600 0.015 0.000 1.016 258 E CA 1.682 58.086 56.400 0.007 0.000 0.818 258 E CB 0.267 29.991 29.700 0.040 0.000 0.749 258 E HN 0.294 nan 8.360 nan 0.000 0.453 259 K N -0.394 120.019 120.400 0.023 0.000 2.186 259 K HA 0.017 4.337 4.320 0.001 0.000 0.202 259 K C 1.084 177.697 176.600 0.022 0.000 1.052 259 K CA 0.835 57.142 56.287 0.034 0.000 0.965 259 K CB 0.172 32.691 32.500 0.032 0.000 0.746 259 K HN 0.179 nan 8.250 nan 0.000 0.457 260 G N -0.178 108.625 108.800 0.004 0.000 2.695 260 G HA2 0.422 4.382 3.960 0.001 0.000 0.213 260 G HA3 0.422 4.382 3.960 0.001 0.000 0.213 260 G C -0.121 174.728 174.900 -0.085 0.000 1.406 260 G CA -0.363 44.734 45.100 -0.005 0.000 1.049 260 G HN 0.314 nan 8.290 nan 0.000 0.573 261 G N -1.686 107.026 108.800 -0.147 0.000 2.557 261 G HA2 0.520 4.480 3.960 0.001 0.000 0.292 261 G HA3 0.520 4.480 3.960 0.001 0.000 0.292 261 G C -0.923 173.615 174.900 -0.603 0.000 1.237 261 G CA -0.747 44.094 45.100 -0.431 0.000 0.978 261 G HN 0.476 nan 8.290 nan 0.000 0.498 262 L N 0.421 121.155 121.223 -0.816 0.000 2.342 262 L HA 0.383 4.723 4.340 0.001 0.000 0.276 262 L C -1.332 175.125 176.870 -0.688 0.000 0.997 262 L CA -0.659 53.655 54.840 -0.875 0.000 0.838 262 L CB 1.350 42.631 42.059 -1.296 0.000 1.224 262 L HN 0.445 nan 8.230 nan 0.000 0.416 263 Y N 3.253 123.511 120.300 -0.069 0.000 2.446 263 Y HA 0.584 5.135 4.550 0.001 0.000 0.338 263 Y C 0.097 176.113 175.900 0.192 0.000 1.055 263 Y CA -0.807 57.339 58.100 0.077 0.000 1.101 263 Y CB 2.007 40.479 38.460 0.019 0.000 1.221 263 Y HN 0.336 nan 8.280 nan 0.000 0.460 264 I N 3.551 124.297 120.570 0.294 0.000 2.354 264 I HA 0.307 4.477 4.170 0.001 0.000 0.286 264 I C -1.032 175.131 176.117 0.076 0.000 1.007 264 I CA -0.849 60.522 61.300 0.119 0.000 1.167 264 I CB 1.136 39.158 38.000 0.036 0.000 1.320 264 I HN 0.290 nan 8.210 nan 0.000 0.458 265 V N 5.483 125.405 119.914 0.014 0.000 2.364 265 V HA 0.335 4.455 4.120 0.001 0.000 0.272 265 V C 0.341 176.431 176.094 -0.008 0.000 1.036 265 V CA -0.119 62.165 62.300 -0.026 0.000 0.880 265 V CB 1.246 32.978 31.823 -0.152 0.000 0.991 265 V HN 0.743 nan 8.190 nan 0.000 0.460 266 T N 3.301 117.872 114.554 0.028 0.000 2.927 266 T HA 0.428 4.779 4.350 0.001 0.000 0.286 266 T C -0.228 174.518 174.700 0.077 0.000 1.040 266 T CA -0.671 61.460 62.100 0.052 0.000 1.010 266 T CB 1.539 70.448 68.868 0.068 0.000 1.177 266 T HN 0.947 nan 8.240 nan 0.000 0.546 267 E N 1.437 121.688 120.200 0.084 0.000 2.383 267 E HA 0.095 4.446 4.350 0.001 0.000 0.264 267 E C -1.210 175.477 176.600 0.145 0.000 1.050 267 E CA -0.567 55.896 56.400 0.104 0.000 0.896 267 E CB 0.362 30.107 29.700 0.075 0.000 0.982 267 E HN 0.551 nan 8.360 nan 0.000 0.424 268 Y N 4.275 124.591 120.300 0.026 0.000 2.359 268 Y HA 0.175 4.725 4.550 0.001 0.000 0.334 268 Y C -0.571 175.340 175.900 0.019 0.000 1.058 268 Y CA -0.912 57.201 58.100 0.023 0.000 1.244 268 Y CB 0.836 39.312 38.460 0.027 0.000 1.187 268 Y HN 0.481 nan 8.280 nan 0.000 0.510 269 M N 7.461 126.765 119.600 -0.494 0.000 2.103 269 M HA 0.307 4.788 4.480 0.001 0.000 0.350 269 M C 1.068 176.878 176.300 -0.816 0.000 1.100 269 M CA -0.314 54.698 55.300 -0.480 0.000 1.042 269 M CB 0.428 32.885 32.600 -0.238 0.000 1.368 269 M HN 0.908 nan 8.290 nan 0.000 0.404 270 A N 3.505 125.831 122.820 -0.822 0.000 2.032 270 A HA -0.152 4.169 4.320 0.001 0.000 0.221 270 A C 1.782 179.232 177.584 -0.223 0.000 1.165 270 A CA 1.655 53.348 52.037 -0.574 0.000 0.645 270 A CB -0.188 18.705 19.000 -0.178 0.000 0.807 270 A HN 0.767 nan 8.150 nan 0.000 0.453 271 K N -1.038 119.268 120.400 -0.156 0.000 2.387 271 K HA 0.355 4.675 4.320 0.001 0.000 0.198 271 K C 1.002 177.597 176.600 -0.008 0.000 1.022 271 K CA 0.288 56.566 56.287 -0.015 0.000 1.128 271 K CB 0.047 32.587 32.500 0.067 0.000 0.853 271 K HN 0.615 nan 8.250 nan 0.000 0.523 272 G N 1.709 110.460 108.800 -0.082 0.000 2.645 272 G HA2 -0.317 3.644 3.960 0.001 0.000 0.239 272 G HA3 -0.317 3.644 3.960 0.001 0.000 0.239 272 G C -0.144 174.720 174.900 -0.059 0.000 1.331 272 G CA -0.233 44.837 45.100 -0.049 0.000 0.890 272 G HN 0.361 nan 8.290 nan 0.000 0.572 273 S N -0.643 115.033 115.700 -0.041 0.000 2.572 273 S HA 0.364 4.835 4.470 0.001 0.000 0.279 273 S C 1.576 176.141 174.600 -0.058 0.000 1.341 273 S CA 0.383 58.546 58.200 -0.062 0.000 1.043 273 S CB 1.491 64.662 63.200 -0.047 0.000 0.887 273 S HN 1.908 nan 8.310 nan 0.000 0.516 274 L N 3.854 125.001 121.223 -0.126 0.000 2.079 274 L HA -0.054 4.287 4.340 0.001 0.000 0.210 274 L C 2.304 179.147 176.870 -0.045 0.000 1.081 274 L CA 1.587 56.319 54.840 -0.179 0.000 0.752 274 L CB -0.978 40.913 42.059 -0.281 0.000 0.896 274 L HN 0.749 nan 8.230 nan 0.000 0.433 275 V N -0.091 119.811 119.914 -0.020 0.000 2.233 275 V HA -0.342 3.779 4.120 0.001 0.000 0.247 275 V C 2.336 178.458 176.094 0.046 0.000 1.050 275 V CA 2.172 64.491 62.300 0.031 0.000 1.010 275 V CB -0.840 31.009 31.823 0.043 0.000 0.637 275 V HN 0.455 nan 8.190 nan 0.000 0.444 276 D N -1.270 119.153 120.400 0.039 0.000 2.123 276 D HA -0.214 4.426 4.640 0.001 0.000 0.196 276 D C 1.954 178.284 176.300 0.049 0.000 0.992 276 D CA 1.731 55.754 54.000 0.040 0.000 0.833 276 D CB -0.375 40.446 40.800 0.034 0.000 0.954 276 D HN 0.569 nan 8.370 nan 0.000 0.455 277 Y N 1.544 121.813 120.300 -0.052 0.000 2.081 277 Y HA -0.215 4.336 4.550 0.001 0.000 0.280 277 Y C 2.329 178.228 175.900 -0.001 0.000 1.163 277 Y CA 1.472 59.545 58.100 -0.045 0.000 1.135 277 Y CB -0.440 37.949 38.460 -0.118 0.000 0.970 277 Y HN -0.087 nan 8.280 nan 0.000 0.498 278 L N -0.487 120.794 121.223 0.098 0.000 2.056 278 L HA -0.217 4.124 4.340 0.001 0.000 0.207 278 L C 2.596 179.514 176.870 0.080 0.000 1.078 278 L CA 1.530 56.429 54.840 0.098 0.000 0.749 278 L CB -0.534 41.577 42.059 0.087 0.000 0.901 278 L HN 0.111 nan 8.230 nan 0.000 0.433 279 R N -0.095 120.435 120.500 0.049 0.000 2.120 279 R HA -0.113 4.227 4.340 0.001 0.000 0.234 279 R C 2.406 178.693 176.300 -0.020 0.000 1.123 279 R CA 1.639 57.760 56.100 0.035 0.000 0.975 279 R CB -0.214 30.109 30.300 0.038 0.000 0.866 279 R HN 0.452 nan 8.270 nan 0.000 0.446 280 S N -0.380 115.282 115.700 -0.063 0.000 2.524 280 S HA 0.142 4.613 4.470 0.001 0.000 0.216 280 S C 1.605 176.127 174.600 -0.130 0.000 0.987 280 S CA -0.175 57.973 58.200 -0.088 0.000 0.909 280 S CB 0.295 63.447 63.200 -0.080 0.000 0.781 280 S HN 0.124 nan 8.310 nan 0.000 0.521 281 R N 1.652 122.049 120.500 -0.172 0.000 2.087 281 R HA 0.385 4.726 4.340 0.001 0.000 0.213 281 R C 1.484 177.713 176.300 -0.118 0.000 1.137 281 R CA 0.928 56.923 56.100 -0.175 0.000 1.022 281 R CB -1.468 28.665 30.300 -0.277 0.000 0.920 281 R HN 0.541 nan 8.270 nan 0.000 0.451 282 G N 1.565 110.309 108.800 -0.092 0.000 2.846 282 G HA2 -0.333 3.628 3.960 0.001 0.000 0.660 282 G HA3 -0.333 3.628 3.960 0.001 0.000 0.660 282 G C 0.580 175.220 174.900 -0.433 0.000 1.464 282 G CA 0.236 45.151 45.100 -0.308 0.000 0.891 282 G HN 0.421 nan 8.290 nan 0.000 0.552 283 R N -0.492 119.426 120.500 -0.970 0.000 2.159 283 R HA -0.087 4.253 4.340 0.001 0.000 0.237 283 R C 2.624 178.807 176.300 -0.195 0.000 1.131 283 R CA 2.578 58.311 56.100 -0.611 0.000 0.982 283 R CB -0.566 29.361 30.300 -0.621 0.000 0.868 283 R HN 1.105 nan 8.270 nan 0.000 0.453 284 S N 0.146 115.731 115.700 -0.192 0.000 2.447 284 S HA -0.023 4.448 4.470 0.001 0.000 0.233 284 S C 1.812 176.380 174.600 -0.054 0.000 1.006 284 S CA 0.927 59.066 58.200 -0.102 0.000 0.957 284 S CB 0.138 63.278 63.200 -0.101 0.000 0.773 284 S HN 0.207 nan 8.310 nan 0.000 0.507 285 V N 0.518 120.405 119.914 -0.044 0.000 3.212 285 V HA 0.376 4.496 4.120 0.001 0.000 0.244 285 V C 0.520 176.641 176.094 0.045 0.000 1.151 285 V CA 0.268 62.564 62.300 -0.007 0.000 1.119 285 V CB -0.166 31.639 31.823 -0.030 0.000 0.838 285 V HN 0.402 nan 8.190 nan 0.000 0.470 286 L N 1.359 122.644 121.223 0.103 0.000 2.262 286 L HA 0.674 5.015 4.340 0.001 0.000 0.288 286 L C 0.729 177.699 176.870 0.167 0.000 1.035 286 L CA -0.159 54.783 54.840 0.170 0.000 0.820 286 L CB 0.868 43.102 42.059 0.291 0.000 1.204 286 L HN 0.222 nan 8.230 nan 0.000 0.424 287 G N 1.368 110.224 108.800 0.093 0.000 2.543 287 G HA2 0.379 4.339 3.960 0.001 0.000 0.290 287 G HA3 0.379 4.339 3.960 0.001 0.000 0.290 287 G C 0.943 175.890 174.900 0.079 0.000 1.310 287 G CA 0.049 45.198 45.100 0.082 0.000 1.025 287 G HN 0.698 nan 8.290 nan 0.000 0.502 288 G N -0.542 108.317 108.800 0.098 0.000 2.440 288 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 288 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 288 G C 1.301 176.352 174.900 0.252 0.000 1.154 288 G CA 1.427 46.636 45.100 0.182 0.000 0.767 288 G HN 0.507 nan 8.290 nan 0.000 0.552 289 D N -0.213 120.302 120.400 0.192 0.000 2.116 289 D HA -0.141 4.500 4.640 0.001 0.000 0.193 289 D C 2.459 178.757 176.300 -0.004 0.000 0.998 289 D CA 1.230 55.326 54.000 0.160 0.000 0.836 289 D CB -0.727 40.127 40.800 0.090 0.000 0.951 289 D HN 0.274 nan 8.370 nan 0.000 0.449 290 C N 0.620 119.885 119.300 -0.058 0.000 2.413 290 C HA -0.109 4.351 4.460 0.001 0.000 0.277 290 C C 2.864 177.680 174.990 -0.290 0.000 1.228 290 C CA 0.458 59.343 59.018 -0.221 0.000 1.731 290 C CB -1.242 26.420 27.740 -0.131 0.000 2.042 290 C HN 0.312 nan 8.230 nan 0.000 0.468 291 L N 0.266 121.404 121.223 -0.141 0.000 2.131 291 L HA -0.117 4.224 4.340 0.001 0.000 0.210 291 L C 2.514 179.327 176.870 -0.095 0.000 1.092 291 L CA 1.034 55.754 54.840 -0.201 0.000 0.759 291 L CB -0.836 40.866 42.059 -0.596 0.000 0.903 291 L HN 0.380 nan 8.230 nan 0.000 0.435 292 L N 0.278 121.498 121.223 -0.006 0.000 2.109 292 L HA -0.143 4.198 4.340 0.001 0.000 0.207 292 L C 2.504 179.367 176.870 -0.012 0.000 1.086 292 L CA 1.618 56.480 54.840 0.037 0.000 0.760 292 L CB -0.510 41.493 42.059 -0.094 0.000 0.910 292 L HN 0.041 nan 8.230 nan 0.000 0.437 293 K N -0.387 119.950 120.400 -0.104 0.000 2.057 293 K HA -0.172 4.149 4.320 0.001 0.000 0.207 293 K C 1.997 178.573 176.600 -0.039 0.000 1.049 293 K CA 1.849 58.059 56.287 -0.127 0.000 0.931 293 K CB -0.712 31.635 32.500 -0.255 0.000 0.714 293 K HN 0.366 nan 8.250 nan 0.000 0.440 294 F N 0.364 120.297 119.950 -0.027 0.000 2.102 294 F HA -0.230 4.298 4.527 0.001 0.000 0.298 294 F C 2.364 178.176 175.800 0.019 0.000 1.105 294 F CA 1.057 59.036 58.000 -0.036 0.000 1.239 294 F CB -0.324 38.626 39.000 -0.083 0.000 0.991 294 F HN -0.003 nan 8.300 nan 0.000 0.474 295 S N 0.872 116.713 115.700 0.236 0.000 2.365 295 S HA -0.224 4.246 4.470 0.001 0.000 0.225 295 S C 1.980 176.759 174.600 0.297 0.000 1.039 295 S CA 1.363 59.708 58.200 0.241 0.000 1.033 295 S CB -0.665 62.675 63.200 0.234 0.000 0.887 295 S HN 0.269 nan 8.310 nan 0.000 0.447 296 L N 1.134 122.471 121.223 0.191 0.000 2.056 296 L HA -0.130 4.211 4.340 0.001 0.000 0.207 296 L C 2.296 179.251 176.870 0.143 0.000 1.078 296 L CA 1.076 56.005 54.840 0.149 0.000 0.749 296 L CB -0.645 41.461 42.059 0.077 0.000 0.901 296 L HN 0.176 nan 8.230 nan 0.000 0.433 297 D N -0.138 120.348 120.400 0.144 0.000 2.103 297 D HA -0.190 4.450 4.640 0.001 0.000 0.190 297 D C 2.281 178.659 176.300 0.129 0.000 0.997 297 D CA 1.463 55.545 54.000 0.137 0.000 0.833 297 D CB -0.364 40.536 40.800 0.166 0.000 0.961 297 D HN 0.042 nan 8.370 nan 0.000 0.447 298 V N 0.450 120.461 119.914 0.163 0.000 2.287 298 V HA -0.277 3.844 4.120 0.001 0.000 0.248 298 V C 2.751 178.913 176.094 0.114 0.000 1.053 298 V CA 1.611 64.001 62.300 0.149 0.000 1.027 298 V CB -0.579 31.380 31.823 0.226 0.000 0.646 298 V HN 0.387 nan 8.190 nan 0.000 0.447 299 C N 0.101 119.522 119.300 0.201 0.000 2.411 299 C HA -0.182 4.278 4.460 0.001 0.000 0.279 299 C C 2.665 177.583 174.990 -0.121 0.000 1.288 299 C CA 1.619 60.602 59.018 -0.058 0.000 1.764 299 C CB -1.065 26.687 27.740 0.020 0.000 1.974 299 C HN 0.652 nan 8.230 nan 0.000 0.498 300 E N 0.071 120.255 120.200 -0.028 0.000 2.158 300 E HA -0.048 4.303 4.350 0.001 0.000 0.191 300 E C 2.415 178.877 176.600 -0.229 0.000 0.982 300 E CA 0.986 57.364 56.400 -0.036 0.000 0.823 300 E CB -0.191 29.576 29.700 0.111 0.000 0.766 300 E HN 0.743 nan 8.360 nan 0.000 0.468 301 A N 1.321 124.001 122.820 -0.233 0.000 1.883 301 A HA -0.211 4.110 4.320 0.001 0.000 0.217 301 A C 2.117 179.531 177.584 -0.284 0.000 1.186 301 A CA 1.375 53.216 52.037 -0.327 0.000 0.624 301 A CB -0.295 18.632 19.000 -0.123 0.000 0.822 301 A HN 0.118 nan 8.150 nan 0.000 0.444 302 M N -0.626 118.721 119.600 -0.421 0.000 2.132 302 M HA -0.107 4.373 4.480 0.001 0.000 0.263 302 M C 1.994 177.926 176.300 -0.615 0.000 1.065 302 M CA 1.740 56.570 55.300 -0.782 0.000 1.122 302 M CB -1.508 30.001 32.600 -1.818 0.000 1.365 302 M HN 0.712 nan 8.290 nan 0.000 0.411 303 E N -0.454 119.523 120.200 -0.370 0.000 2.085 303 E HA -0.265 4.085 4.350 0.001 0.000 0.194 303 E C 2.102 178.693 176.600 -0.015 0.000 0.994 303 E CA 1.367 57.744 56.400 -0.037 0.000 0.801 303 E CB -0.278 29.443 29.700 0.035 0.000 0.743 303 E HN 0.512 nan 8.360 nan 0.000 0.453 304 Y N 0.972 121.150 120.300 -0.203 0.000 2.181 304 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 304 Y C 1.890 177.761 175.900 -0.048 0.000 1.146 304 Y CA 1.646 59.659 58.100 -0.146 0.000 1.164 304 Y CB -0.132 38.123 38.460 -0.342 0.000 0.982 304 Y HN 0.031 nan 8.280 nan 0.000 0.515 305 L N 0.130 121.376 121.223 0.039 0.000 2.005 305 L HA -0.212 4.128 4.340 0.001 0.000 0.207 305 L C 2.587 179.472 176.870 0.025 0.000 1.072 305 L CA 1.980 56.874 54.840 0.090 0.000 0.744 305 L CB -0.707 41.450 42.059 0.164 0.000 0.895 305 L HN 0.272 nan 8.230 nan 0.000 0.433 306 E N 0.310 120.536 120.200 0.043 0.000 2.097 306 E HA -0.223 4.128 4.350 0.001 0.000 0.196 306 E C 2.113 178.698 176.600 -0.025 0.000 1.000 306 E CA 1.284 57.739 56.400 0.091 0.000 0.804 306 E CB -0.205 29.641 29.700 0.243 0.000 0.740 306 E HN 0.479 nan 8.360 nan 0.000 0.454 307 G N 0.259 109.008 108.800 -0.085 0.000 2.470 307 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 307 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 307 G C 1.300 176.050 174.900 -0.249 0.000 1.121 307 G CA 0.526 45.538 45.100 -0.147 0.000 0.766 307 G HN 0.212 nan 8.290 nan 0.000 0.553 308 N N 0.491 118.988 118.700 -0.338 0.000 2.273 308 N HA 0.009 4.749 4.740 0.001 0.000 0.231 308 N C 0.196 175.349 175.510 -0.596 0.000 1.134 308 N CA -0.139 52.647 53.050 -0.440 0.000 0.856 308 N CB 0.220 38.428 38.487 -0.464 0.000 1.068 308 N HN 0.191 nan 8.380 nan 0.000 0.510 309 N N 0.579 119.069 118.700 -0.350 0.000 2.714 309 N HA -0.211 4.529 4.740 0.001 0.000 0.253 309 N C -1.559 173.736 175.510 -0.358 0.000 1.024 309 N CA 0.671 53.541 53.050 -0.300 0.000 0.726 309 N CB -1.543 36.760 38.487 -0.307 0.000 0.908 309 N HN 0.252 nan 8.380 nan 0.000 0.542 310 F N -0.878 119.067 119.950 -0.008 0.000 2.551 310 F HA 0.617 5.145 4.527 0.001 0.000 0.316 310 F C 0.276 176.121 175.800 0.076 0.000 1.089 310 F CA -1.215 56.797 58.000 0.019 0.000 0.915 310 F CB 1.698 40.701 39.000 0.005 0.000 1.186 310 F HN -0.221 nan 8.300 nan 0.000 0.456 311 V N 2.986 123.090 119.914 0.317 0.000 2.495 311 V HA 0.167 4.288 4.120 0.001 0.000 0.298 311 V C 0.582 176.801 176.094 0.209 0.000 1.031 311 V CA -0.544 61.911 62.300 0.257 0.000 0.871 311 V CB 1.421 33.381 31.823 0.228 0.000 0.988 311 V HN 0.868 nan 8.190 nan 0.000 0.432 312 H N 4.709 123.864 119.070 0.142 0.000 2.317 312 H HA 0.038 4.594 4.556 0.001 0.000 0.304 312 H C 1.418 176.747 175.328 0.001 0.000 1.067 312 H CA 1.926 58.022 56.048 0.079 0.000 1.352 312 H CB 0.419 30.230 29.762 0.082 0.000 1.398 312 H HN 0.733 nan 8.280 nan 0.000 0.510 313 R N -0.846 119.760 120.500 0.177 0.000 3.749 313 R HA -0.188 4.153 4.340 0.001 0.000 0.476 313 R C -0.296 176.059 176.300 0.092 0.000 0.814 313 R CA 1.382 57.477 56.100 -0.009 0.000 1.494 313 R CB -1.563 28.450 30.300 -0.479 0.000 2.164 313 R HN 0.330 nan 8.270 nan 0.000 0.473 314 D N 0.311 120.894 120.400 0.304 0.000 2.908 314 D HA 0.181 4.821 4.640 0.001 0.000 0.361 314 D C -1.100 175.388 176.300 0.313 0.000 1.416 314 D CA -0.415 53.733 54.000 0.247 0.000 0.796 314 D CB 0.431 41.249 40.800 0.030 0.000 1.185 314 D HN 0.043 nan 8.370 nan 0.000 0.451 315 L N 1.624 122.999 121.223 0.253 0.000 2.369 315 L HA 0.679 5.019 4.340 0.001 0.000 0.279 315 L C -0.586 176.316 176.870 0.053 0.000 1.108 315 L CA 0.140 54.967 54.840 -0.022 0.000 0.852 315 L CB 0.387 42.477 42.059 0.050 0.000 1.169 315 L HN 0.177 nan 8.230 nan 0.000 0.452 316 A N 3.949 126.710 122.820 -0.098 0.000 2.605 316 A HA 0.679 4.999 4.320 0.001 0.000 0.294 316 A C 0.576 178.086 177.584 -0.123 0.000 1.062 316 A CA -0.160 51.769 52.037 -0.179 0.000 0.682 316 A CB 0.539 18.992 19.000 -0.912 0.000 1.278 316 A HN 1.031 nan 8.150 nan 0.000 0.410 317 A N 1.149 123.979 122.820 0.017 0.000 1.958 317 A HA -0.226 4.094 4.320 0.001 0.000 0.221 317 A C 1.951 179.487 177.584 -0.080 0.000 1.178 317 A CA 2.299 54.332 52.037 -0.008 0.000 0.642 317 A CB -0.680 18.371 19.000 0.084 0.000 0.816 317 A HN 1.162 nan 8.150 nan 0.000 0.453 318 R N -0.945 119.480 120.500 -0.124 0.000 2.241 318 R HA -0.019 4.321 4.340 0.001 0.000 0.224 318 R C 0.484 176.700 176.300 -0.141 0.000 1.101 318 R CA 1.467 57.490 56.100 -0.129 0.000 0.995 318 R CB -0.443 29.756 30.300 -0.169 0.000 0.870 318 R HN 0.369 nan 8.270 nan 0.000 0.463 319 N N 0.631 119.231 118.700 -0.167 0.000 2.235 319 N HA 0.117 4.858 4.740 0.001 0.000 0.209 319 N C -0.952 174.459 175.510 -0.165 0.000 1.122 319 N CA 0.103 53.060 53.050 -0.155 0.000 0.845 319 N CB 1.224 39.625 38.487 -0.143 0.000 1.004 319 N HN -0.024 nan 8.380 nan 0.000 0.499 320 V N 2.017 121.840 119.914 -0.151 0.000 2.417 320 V HA 0.442 4.562 4.120 0.001 0.000 0.291 320 V C 0.109 176.108 176.094 -0.159 0.000 1.024 320 V CA -0.713 61.494 62.300 -0.154 0.000 0.861 320 V CB 2.107 33.838 31.823 -0.153 0.000 0.985 320 V HN -0.026 nan 8.190 nan 0.000 0.436 321 L N 4.540 125.675 121.223 -0.148 0.000 2.334 321 L HA 0.743 5.083 4.340 0.001 0.000 0.270 321 L C -0.669 176.089 176.870 -0.187 0.000 1.018 321 L CA -1.054 53.695 54.840 -0.152 0.000 0.811 321 L CB 2.085 44.073 42.059 -0.118 0.000 1.271 321 L HN 0.296 nan 8.230 nan 0.000 0.443 322 V N 0.284 120.069 119.914 -0.215 0.000 2.459 322 V HA 0.330 4.450 4.120 0.001 0.000 0.295 322 V C 0.299 176.288 176.094 -0.175 0.000 1.029 322 V CA -0.566 61.584 62.300 -0.249 0.000 0.874 322 V CB 1.725 33.279 31.823 -0.450 0.000 0.985 322 V HN 0.961 nan 8.190 nan 0.000 0.438 323 S N 2.580 118.206 115.700 -0.123 0.000 2.634 323 S HA 0.236 4.707 4.470 0.001 0.000 0.261 323 S C 1.030 175.583 174.600 -0.078 0.000 1.271 323 S CA 0.106 58.245 58.200 -0.102 0.000 0.985 323 S CB 1.186 64.352 63.200 -0.057 0.000 0.968 323 S HN 0.763 nan 8.310 nan 0.000 0.568 324 E N 0.430 120.593 120.200 -0.061 0.000 2.153 324 E HA -0.167 4.184 4.350 0.001 0.000 0.194 324 E C 1.217 177.819 176.600 0.002 0.000 0.988 324 E CA 1.634 58.023 56.400 -0.019 0.000 0.811 324 E CB -0.423 29.280 29.700 0.004 0.000 0.746 324 E HN 0.792 nan 8.360 nan 0.000 0.466 325 D N -0.360 120.036 120.400 -0.006 0.000 2.363 325 D HA -0.063 4.578 4.640 0.001 0.000 0.226 325 D C 0.049 176.348 176.300 -0.002 0.000 1.020 325 D CA 0.496 54.496 54.000 0.000 0.000 0.892 325 D CB -0.208 40.590 40.800 -0.003 0.000 0.900 325 D HN 0.253 nan 8.370 nan 0.000 0.531 326 N N -0.637 118.058 118.700 -0.009 0.000 2.829 326 N HA -0.169 4.572 4.740 0.001 0.000 0.250 326 N C -1.073 174.455 175.510 0.029 0.000 1.090 326 N CA 0.236 53.281 53.050 -0.008 0.000 0.781 326 N CB -0.995 37.501 38.487 0.014 0.000 1.124 326 N HN 0.002 nan 8.380 nan 0.000 0.559 327 V N 1.183 121.104 119.914 0.011 0.000 2.439 327 V HA 0.647 4.768 4.120 0.001 0.000 0.282 327 V C 0.818 176.930 176.094 0.030 0.000 1.039 327 V CA -0.232 62.092 62.300 0.040 0.000 0.913 327 V CB 1.512 33.341 31.823 0.011 0.000 0.983 327 V HN 0.312 nan 8.190 nan 0.000 0.460 328 A N 5.820 128.696 122.820 0.094 0.000 2.327 328 A HA 0.766 5.086 4.320 0.001 0.000 0.283 328 A C -0.097 177.488 177.584 0.000 0.000 1.127 328 A CA -0.496 51.531 52.037 -0.016 0.000 0.810 328 A CB 0.477 19.472 19.000 -0.009 0.000 1.066 328 A HN 0.847 nan 8.150 nan 0.000 0.492 329 K N 1.704 122.080 120.400 -0.040 0.000 2.535 329 K HA 0.434 4.755 4.320 0.001 0.000 0.251 329 K C -1.279 175.301 176.600 -0.033 0.000 0.942 329 K CA -0.838 55.448 56.287 -0.002 0.000 0.798 329 K CB 2.237 34.748 32.500 0.019 0.000 1.267 329 K HN 0.404 nan 8.250 nan 0.000 0.434 330 V N 2.139 122.043 119.914 -0.018 0.000 2.763 330 V HA -0.056 4.065 4.120 0.001 0.000 0.306 330 V C 1.250 177.256 176.094 -0.146 0.000 1.059 330 V CA 0.815 63.050 62.300 -0.109 0.000 1.138 330 V CB 1.167 32.932 31.823 -0.098 0.000 0.940 330 V HN 1.099 nan 8.190 nan 0.000 0.489 331 S N 0.846 116.342 115.700 -0.340 0.000 2.727 331 S HA 0.181 4.651 4.470 0.001 0.000 0.249 331 S C 0.256 174.445 174.600 -0.686 0.000 1.079 331 S CA -0.331 57.625 58.200 -0.407 0.000 0.912 331 S CB 0.447 63.544 63.200 -0.172 0.000 0.861 331 S HN 0.686 nan 8.310 nan 0.000 0.484 332 D N 1.640 121.693 120.400 -0.578 0.000 2.454 332 D HA 0.375 5.015 4.640 0.001 0.000 0.225 332 D C -0.974 174.951 176.300 -0.626 0.000 1.081 332 D CA -0.313 53.410 54.000 -0.461 0.000 0.864 332 D CB 0.893 41.572 40.800 -0.202 0.000 1.040 332 D HN 0.324 nan 8.370 nan 0.000 0.517 333 F N 0.260 120.118 119.950 -0.153 0.000 2.660 333 F HA 0.207 4.735 4.527 0.001 0.000 0.297 333 F C 2.227 177.861 175.800 -0.278 0.000 1.132 333 F CA -0.651 57.183 58.000 -0.276 0.000 1.372 333 F CB 0.364 39.225 39.000 -0.232 0.000 1.003 333 F HN 0.374 nan 8.300 nan 0.000 0.524 334 G N 0.440 109.157 108.800 -0.140 0.000 2.469 334 G HA2 -0.211 3.749 3.960 0.001 0.000 0.220 334 G HA3 -0.211 3.749 3.960 0.001 0.000 0.220 334 G C 1.272 176.061 174.900 -0.185 0.000 1.136 334 G CA 0.889 45.905 45.100 -0.141 0.000 0.759 334 G HN 0.245 nan 8.290 nan 0.000 0.562 335 L N 1.171 122.242 121.223 -0.253 0.000 2.769 335 L HA 0.302 4.642 4.340 0.001 0.000 0.240 335 L C 0.734 177.461 176.870 -0.239 0.000 1.163 335 L CA -0.102 54.581 54.840 -0.262 0.000 0.962 335 L CB 0.098 41.965 42.059 -0.321 0.000 1.258 335 L HN -0.098 nan 8.230 nan 0.000 0.513 336 T N 0.874 115.302 114.554 -0.211 0.000 2.832 336 T HA 0.552 4.903 4.350 0.001 0.000 0.296 336 T C 0.154 174.782 174.700 -0.121 0.000 0.968 336 T CA -0.080 61.929 62.100 -0.152 0.000 1.107 336 T CB 1.606 70.406 68.868 -0.113 0.000 0.916 336 T HN 0.065 nan 8.240 nan 0.000 0.517 337 K N 0.955 121.379 120.400 0.040 0.000 3.342 337 K HA 0.103 4.423 4.320 0.001 0.000 0.345 337 K C 0.552 177.335 176.600 0.305 0.000 1.095 337 K CA -0.636 55.799 56.287 0.247 0.000 0.829 337 K CB 0.369 32.932 32.500 0.105 0.000 1.471 337 K HN 0.331 nan 8.250 nan 0.000 0.428 338 E N 0.066 120.420 120.200 0.256 0.000 2.094 338 E HA -0.233 4.117 4.350 0.001 0.000 0.232 338 E C 0.327 176.984 176.600 0.094 0.000 1.055 338 E CA 2.366 58.825 56.400 0.099 0.000 0.923 338 E CB -0.348 29.378 29.700 0.043 0.000 0.815 338 E HN 0.527 nan 8.360 nan 0.000 0.502 347 K N -0.194 120.253 120.400 0.078 0.000 5.387 347 K HA -0.200 4.121 4.320 0.001 0.000 0.360 347 K C -0.999 175.680 176.600 0.131 0.000 0.847 347 K CA 0.361 56.718 56.287 0.116 0.000 1.065 347 K CB -0.883 31.706 32.500 0.148 0.000 1.922 347 K HN 0.377 nan 8.250 nan 0.000 0.376 348 L N 5.379 126.697 121.223 0.158 0.000 2.334 348 L HA 0.470 4.811 4.340 0.001 0.000 0.276 348 L C -1.923 175.073 176.870 0.210 0.000 1.014 348 L CA -1.990 52.957 54.840 0.179 0.000 0.815 348 L CB 1.332 43.531 42.059 0.232 0.000 1.268 348 L HN 0.399 nan 8.230 nan 0.000 0.428 349 P HA -0.059 nan 4.420 nan 0.000 0.257 349 P C 0.840 178.337 177.300 0.328 0.000 1.162 349 P CA 0.140 63.427 63.100 0.312 0.000 0.762 349 P CB 0.461 32.388 31.700 0.378 0.000 0.753 350 V N 4.426 124.484 119.914 0.241 0.000 2.358 350 V HA -0.211 3.910 4.120 0.001 0.000 0.246 350 V C 1.982 178.150 176.094 0.125 0.000 1.047 350 V CA 1.732 64.111 62.300 0.132 0.000 1.035 350 V CB -0.685 31.160 31.823 0.037 0.000 0.658 350 V HN 0.589 nan 8.190 nan 0.000 0.452 351 K N -1.317 119.180 120.400 0.162 0.000 2.362 351 K HA -0.124 4.197 4.320 0.001 0.000 0.200 351 K C 1.629 178.231 176.600 0.003 0.000 1.046 351 K CA 1.131 57.418 56.287 0.000 0.000 0.952 351 K CB -0.048 32.280 32.500 -0.287 0.000 0.753 351 K HN 0.541 nan 8.250 nan 0.000 0.466 352 W N 0.934 122.402 121.300 0.279 0.000 3.008 352 W HA 0.150 4.811 4.660 0.001 0.000 0.355 352 W C -0.135 176.614 176.519 0.383 0.000 1.095 352 W CA -0.148 57.400 57.345 0.338 0.000 1.738 352 W CB 0.663 30.281 29.460 0.263 0.000 1.091 352 W HN -0.205 nan 8.180 nan 0.000 0.574 353 T N 1.181 115.994 114.554 0.432 0.000 2.824 353 T HA 0.551 4.902 4.350 0.001 0.000 0.280 353 T C 0.253 174.844 174.700 -0.182 0.000 0.995 353 T CA -0.354 61.893 62.100 0.245 0.000 1.009 353 T CB 2.287 71.299 68.868 0.240 0.000 0.955 353 T HN -0.048 nan 8.240 nan 0.000 0.452 354 A N 4.655 127.203 122.820 -0.455 0.000 2.462 354 A HA 0.391 4.712 4.320 0.001 0.000 0.243 354 A C -1.259 175.884 177.584 -0.735 0.000 1.076 354 A CA -1.091 50.235 52.037 -1.186 0.000 0.773 354 A CB -0.190 18.423 19.000 -0.645 0.000 1.010 354 A HN 0.542 nan 8.150 nan 0.000 0.493 355 P HA -0.246 nan 4.420 nan 0.000 0.214 355 P C 0.775 177.883 177.300 -0.320 0.000 1.169 355 P CA 2.092 64.926 63.100 -0.444 0.000 0.908 355 P CB -0.013 31.453 31.700 -0.389 0.000 0.791 356 E N -0.604 119.416 120.200 -0.300 0.000 2.510 356 E HA -0.052 4.298 4.350 0.001 0.000 0.202 356 E C 1.619 178.052 176.600 -0.278 0.000 1.072 356 E CA 1.207 57.474 56.400 -0.222 0.000 0.883 356 E CB -1.072 28.534 29.700 -0.157 0.000 0.818 356 E HN 0.260 nan 8.360 nan 0.000 0.548 357 A N 0.162 122.761 122.820 -0.367 0.000 2.063 357 A HA 0.251 4.571 4.320 0.001 0.000 0.211 357 A C 1.866 179.151 177.584 -0.498 0.000 1.177 357 A CA 0.075 51.755 52.037 -0.595 0.000 0.759 357 A CB -0.060 18.552 19.000 -0.646 0.000 0.857 357 A HN 0.205 nan 8.150 nan 0.000 0.468 358 L N -1.023 120.031 121.223 -0.281 0.000 2.051 358 L HA -0.016 4.325 4.340 0.001 0.000 0.202 358 L C 2.590 179.384 176.870 -0.127 0.000 1.097 358 L CA 1.289 56.041 54.840 -0.147 0.000 0.762 358 L CB -0.500 41.492 42.059 -0.112 0.000 0.913 358 L HN 0.388 nan 8.230 nan 0.000 0.447 359 R N 1.442 121.863 120.500 -0.131 0.000 2.204 359 R HA -0.191 4.149 4.340 0.001 0.000 0.253 359 R C 0.543 176.787 176.300 -0.093 0.000 1.172 359 R CA 1.456 57.495 56.100 -0.100 0.000 0.994 359 R CB -0.316 29.921 30.300 -0.104 0.000 0.874 359 R HN 0.484 nan 8.270 nan 0.000 0.462 360 E N 0.225 120.348 120.200 -0.129 0.000 2.281 360 E HA 0.140 4.490 4.350 0.001 0.000 0.266 360 E C -1.102 175.401 176.600 -0.161 0.000 0.893 360 E CA -0.717 55.615 56.400 -0.113 0.000 0.798 360 E CB 0.901 30.539 29.700 -0.104 0.000 1.245 360 E HN -0.005 nan 8.360 nan 0.000 0.410 361 K N 4.117 124.463 120.400 -0.091 0.000 2.160 361 K HA 0.013 4.333 4.320 0.001 0.000 0.263 361 K C -0.562 175.988 176.600 -0.084 0.000 1.120 361 K CA 0.514 56.764 56.287 -0.061 0.000 1.115 361 K CB -0.004 32.535 32.500 0.064 0.000 0.971 361 K HN 0.355 nan 8.250 nan 0.000 0.400 362 K N 3.179 123.410 120.400 -0.281 0.000 2.731 362 K HA 0.217 4.538 4.320 0.001 0.000 0.257 362 K C -1.518 174.898 176.600 -0.308 0.000 1.032 362 K CA -0.375 55.812 56.287 -0.167 0.000 0.983 362 K CB 0.598 33.019 32.500 -0.132 0.000 1.248 362 K HN 0.121 nan 8.250 nan 0.000 0.484 363 F N 1.303 121.279 119.950 0.043 0.000 2.427 363 F HA 0.447 4.975 4.527 0.001 0.000 0.346 363 F C 0.642 176.489 175.800 0.079 0.000 1.120 363 F CA -0.338 57.701 58.000 0.066 0.000 1.033 363 F CB 2.041 41.087 39.000 0.076 0.000 1.126 363 F HN 0.243 nan 8.300 nan 0.000 0.462 364 S N 1.068 116.911 115.700 0.239 0.000 2.661 364 S HA 0.353 4.824 4.470 0.001 0.000 0.285 364 S C 0.826 175.563 174.600 0.229 0.000 1.138 364 S CA -0.492 57.822 58.200 0.189 0.000 0.855 364 S CB 1.587 64.854 63.200 0.112 0.000 1.136 364 S HN 0.622 nan 8.310 nan 0.000 0.484 365 T N 2.687 117.364 114.554 0.205 0.000 2.737 365 T HA -0.092 4.258 4.350 0.001 0.000 0.269 365 T C 1.459 176.280 174.700 0.203 0.000 1.040 365 T CA 1.287 63.539 62.100 0.252 0.000 1.142 365 T CB -0.227 68.764 68.868 0.205 0.000 0.861 365 T HN 0.461 nan 8.240 nan 0.000 0.456 366 K N 1.576 122.058 120.400 0.136 0.000 2.280 366 K HA -0.021 4.299 4.320 0.001 0.000 0.202 366 K C 2.582 179.314 176.600 0.220 0.000 1.047 366 K CA 1.265 57.625 56.287 0.121 0.000 0.942 366 K CB -0.443 32.114 32.500 0.095 0.000 0.739 366 K HN 0.584 nan 8.250 nan 0.000 0.457 367 S N 0.452 116.301 115.700 0.248 0.000 2.439 367 S HA -0.021 4.450 4.470 0.001 0.000 0.224 367 S C 1.501 176.369 174.600 0.447 0.000 1.029 367 S CA 0.363 58.748 58.200 0.307 0.000 0.946 367 S CB 0.045 63.368 63.200 0.205 0.000 0.797 367 S HN 0.085 nan 8.310 nan 0.000 0.504 368 D N 1.976 122.641 120.400 0.443 0.000 2.117 368 D HA -0.016 4.625 4.640 0.001 0.000 0.198 368 D C 2.082 178.744 176.300 0.604 0.000 0.982 368 D CA 0.832 55.149 54.000 0.529 0.000 0.828 368 D CB -0.404 40.728 40.800 0.554 0.000 0.967 368 D HN 0.257 nan 8.370 nan 0.000 0.464 369 V N 1.044 121.208 119.914 0.416 0.000 2.392 369 V HA -0.217 3.903 4.120 0.001 0.000 0.249 369 V C 2.166 178.490 176.094 0.382 0.000 1.059 369 V CA 1.352 63.760 62.300 0.179 0.000 1.051 369 V CB -0.427 31.306 31.823 -0.150 0.000 0.658 369 V HN 0.410 nan 8.190 nan 0.000 0.455 370 W N 0.978 122.448 121.300 0.283 0.000 2.379 370 W HA -0.164 4.496 4.660 0.001 0.000 0.307 370 W C 2.516 179.302 176.519 0.445 0.000 1.200 370 W CA 1.882 59.444 57.345 0.363 0.000 1.297 370 W CB -0.552 29.087 29.460 0.300 0.000 1.140 370 W HN 0.337 nan 8.180 nan 0.000 0.507 371 S N 0.766 116.915 115.700 0.748 0.000 2.359 371 S HA -0.220 4.251 4.470 0.001 0.000 0.224 371 S C 0.662 175.582 174.600 0.532 0.000 1.035 371 S CA 0.887 59.485 58.200 0.664 0.000 1.018 371 S CB -0.945 62.605 63.200 0.583 0.000 0.876 371 S HN 0.169 nan 8.310 nan 0.000 0.448 372 F N 1.488 121.661 119.950 0.371 0.000 2.518 372 F HA 0.424 4.952 4.527 0.001 0.000 0.359 372 F C 1.402 177.304 175.800 0.170 0.000 1.118 372 F CA 0.986 59.157 58.000 0.285 0.000 1.287 372 F CB 0.318 39.542 39.000 0.374 0.000 1.132 372 F HN 0.292 nan 8.300 nan 0.000 0.587 373 G N 5.083 113.751 108.800 -0.219 0.000 2.611 373 G HA2 -0.283 3.677 3.960 0.001 0.000 0.208 373 G HA3 -0.283 3.677 3.960 0.001 0.000 0.208 373 G C 0.904 175.890 174.900 0.142 0.000 1.201 373 G CA 0.128 45.095 45.100 -0.221 0.000 0.739 373 G HN 0.527 nan 8.290 nan 0.000 0.528 374 I N 1.267 122.044 120.570 0.345 0.000 2.193 374 I HA 0.046 4.217 4.170 0.001 0.000 0.240 374 I C 2.769 179.083 176.117 0.328 0.000 1.084 374 I CA 1.854 63.359 61.300 0.342 0.000 1.365 374 I CB -1.197 36.922 38.000 0.198 0.000 1.064 374 I HN 0.373 nan 8.210 nan 0.000 0.410 375 L N 0.986 122.374 121.223 0.274 0.000 2.042 375 L HA -0.179 4.162 4.340 0.001 0.000 0.210 375 L C 2.353 179.242 176.870 0.031 0.000 1.076 375 L CA 1.742 56.692 54.840 0.184 0.000 0.749 375 L CB -0.913 41.187 42.059 0.069 0.000 0.893 375 L HN 0.123 nan 8.230 nan 0.000 0.432 376 L N -1.955 119.181 121.223 -0.146 0.000 2.012 376 L HA -0.269 4.072 4.340 0.001 0.000 0.210 376 L C 2.432 179.382 176.870 0.134 0.000 1.073 376 L CA 1.934 56.706 54.840 -0.114 0.000 0.748 376 L CB -0.615 41.281 42.059 -0.271 0.000 0.891 376 L HN 0.542 nan 8.230 nan 0.000 0.431 377 W N 1.192 122.516 121.300 0.040 0.000 2.358 377 W HA -0.217 4.444 4.660 0.001 0.000 0.303 377 W C 2.445 179.010 176.519 0.078 0.000 1.208 377 W CA 1.815 59.225 57.345 0.108 0.000 1.274 377 W CB -0.030 29.531 29.460 0.167 0.000 1.138 377 W HN 0.111 nan 8.180 nan 0.000 0.515 378 E N 0.090 120.490 120.200 0.333 0.000 2.038 378 E HA -0.283 4.068 4.350 0.001 0.000 0.195 378 E C 2.123 178.674 176.600 -0.081 0.000 1.000 378 E CA 2.034 58.543 56.400 0.182 0.000 0.803 378 E CB -0.639 29.244 29.700 0.306 0.000 0.750 378 E HN 0.359 nan 8.360 nan 0.000 0.448 379 I N 0.246 120.760 120.570 -0.093 0.000 2.118 379 I HA -0.303 3.867 4.170 0.001 0.000 0.241 379 I C 2.051 177.822 176.117 -0.576 0.000 1.070 379 I CA 1.462 62.596 61.300 -0.275 0.000 1.327 379 I CB -0.402 37.459 38.000 -0.232 0.000 1.034 379 I HN 0.132 nan 8.210 nan 0.000 0.405 380 Y N 0.380 120.436 120.300 -0.406 0.000 2.616 380 Y HA -0.067 4.484 4.550 0.001 0.000 0.296 380 Y C 2.345 177.886 175.900 -0.599 0.000 1.154 380 Y CA 0.588 58.378 58.100 -0.516 0.000 1.325 380 Y CB -0.190 38.070 38.460 -0.333 0.000 1.007 380 Y HN 0.074 nan 8.280 nan 0.000 0.542 381 S N -0.997 114.388 115.700 -0.525 0.000 2.557 381 S HA 0.117 4.587 4.470 0.001 0.000 0.223 381 S C -0.140 174.423 174.600 -0.062 0.000 0.969 381 S CA -0.357 57.593 58.200 -0.417 0.000 0.927 381 S CB -0.479 62.175 63.200 -0.910 0.000 0.806 381 S HN 0.455 nan 8.310 nan 0.000 0.489 382 F N 1.204 121.052 119.950 -0.170 0.000 3.039 382 F HA -0.227 4.300 4.527 0.001 0.000 0.287 382 F C 1.326 177.092 175.800 -0.056 0.000 0.956 382 F CA 0.556 58.496 58.000 -0.099 0.000 0.971 382 F CB -2.101 36.848 39.000 -0.086 0.000 0.943 382 F HN 0.362 nan 8.300 nan 0.000 0.766 383 G N -0.656 108.167 108.800 0.037 0.000 2.176 383 G HA2 -0.378 3.583 3.960 0.001 0.000 0.253 383 G HA3 -0.378 3.583 3.960 0.001 0.000 0.253 383 G C 0.554 175.542 174.900 0.147 0.000 0.979 383 G CA 0.064 45.222 45.100 0.096 0.000 0.641 383 G HN 0.721 nan 8.290 nan 0.000 0.530 384 R N 0.177 120.748 120.500 0.119 0.000 2.758 384 R HA 0.332 4.673 4.340 0.001 0.000 0.263 384 R C 0.624 177.136 176.300 0.353 0.000 1.010 384 R CA 0.150 56.364 56.100 0.190 0.000 1.114 384 R CB 0.255 30.628 30.300 0.121 0.000 0.985 384 R HN 0.103 nan 8.270 nan 0.000 0.439 385 V N 6.104 126.216 119.914 0.329 0.000 2.614 385 V HA 0.161 4.282 4.120 0.001 0.000 0.291 385 V C -1.868 174.376 176.094 0.251 0.000 1.049 385 V CA -1.468 61.022 62.300 0.316 0.000 1.038 385 V CB 1.254 33.218 31.823 0.235 0.000 0.980 385 V HN 0.841 nan 8.190 nan 0.000 0.481 386 P HA 0.081 nan 4.420 nan 0.000 0.268 386 P C -0.859 176.230 177.300 -0.352 0.000 1.208 386 P CA 0.184 62.964 63.100 -0.534 0.000 0.777 386 P CB -0.018 31.213 31.700 -0.782 0.000 0.875 387 Y N -1.603 118.359 120.300 -0.563 0.000 2.987 387 Y HA -0.176 4.375 4.550 0.001 0.000 0.177 387 Y C -1.943 173.878 175.900 -0.132 0.000 1.560 387 Y CA -0.574 57.346 58.100 -0.299 0.000 0.893 387 Y CB -2.338 35.983 38.460 -0.232 0.000 1.372 387 Y HN 0.373 nan 8.280 nan 0.000 0.397 388 P HA 0.302 nan 4.420 nan 0.000 0.278 388 P C 0.328 177.676 177.300 0.080 0.000 1.238 388 P CA -0.145 63.011 63.100 0.092 0.000 0.794 388 P CB 1.002 32.800 31.700 0.164 0.000 0.955 389 R N -0.138 120.400 120.500 0.063 0.000 3.977 389 R HA -0.164 4.176 4.340 0.001 0.000 0.428 389 R C -0.418 175.887 176.300 0.008 0.000 1.079 389 R CA 0.824 56.947 56.100 0.040 0.000 1.269 389 R CB -1.736 28.594 30.300 0.050 0.000 1.856 389 R HN 0.498 nan 8.270 nan 0.000 0.551 390 I N 1.522 122.096 120.570 0.007 0.000 2.411 390 I HA 0.273 4.444 4.170 0.001 0.000 0.284 390 I C -2.203 173.884 176.117 -0.051 0.000 1.012 390 I CA -2.197 59.073 61.300 -0.049 0.000 1.119 390 I CB 1.967 39.914 38.000 -0.088 0.000 1.261 390 I HN -0.248 nan 8.210 nan 0.000 0.448 391 P HA -0.070 nan 4.420 nan 0.000 0.262 391 P C 0.710 177.959 177.300 -0.084 0.000 1.182 391 P CA -0.248 62.819 63.100 -0.056 0.000 0.761 391 P CB 0.615 32.282 31.700 -0.055 0.000 0.795 392 L N 4.534 125.721 121.223 -0.060 0.000 2.351 392 L HA -0.202 4.138 4.340 0.001 0.000 0.220 392 L C 1.476 178.289 176.870 -0.095 0.000 1.127 392 L CA 1.893 56.687 54.840 -0.078 0.000 0.786 392 L CB -0.762 41.280 42.059 -0.028 0.000 0.914 392 L HN 0.268 nan 8.230 nan 0.000 0.443 393 K N -0.782 119.571 120.400 -0.078 0.000 2.432 393 K HA -0.017 4.304 4.320 0.001 0.000 0.196 393 K C 0.654 177.194 176.600 -0.100 0.000 1.038 393 K CA 1.026 57.268 56.287 -0.074 0.000 0.986 393 K CB 0.040 32.508 32.500 -0.054 0.000 0.782 393 K HN 0.419 nan 8.250 nan 0.000 0.485 394 D N -0.419 119.899 120.400 -0.135 0.000 2.469 394 D HA 0.020 4.660 4.640 0.001 0.000 0.213 394 D C 1.553 177.714 176.300 -0.232 0.000 1.135 394 D CA 0.065 53.967 54.000 -0.163 0.000 0.834 394 D CB 0.423 41.125 40.800 -0.163 0.000 1.009 394 D HN -0.150 nan 8.370 nan 0.000 0.507 395 V N 1.189 120.931 119.914 -0.286 0.000 2.215 395 V HA -0.293 3.827 4.120 0.001 0.000 0.246 395 V C 2.664 178.558 176.094 -0.332 0.000 1.047 395 V CA 1.652 63.681 62.300 -0.453 0.000 0.999 395 V CB -0.754 30.724 31.823 -0.575 0.000 0.635 395 V HN 0.037 nan 8.190 nan 0.000 0.450 396 V N 0.555 120.319 119.914 -0.250 0.000 2.250 396 V HA -0.239 3.882 4.120 0.001 0.000 0.250 396 V C 0.196 176.215 176.094 -0.126 0.000 1.060 396 V CA 2.980 65.176 62.300 -0.174 0.000 1.030 396 V CB -2.254 29.488 31.823 -0.134 0.000 0.643 396 V HN 0.513 nan 8.190 nan 0.000 0.445 397 P HA -0.175 nan 4.420 nan 0.000 0.213 397 P C 1.850 179.109 177.300 -0.070 0.000 1.170 397 P CA 1.603 64.652 63.100 -0.084 0.000 0.902 397 P CB -0.129 31.520 31.700 -0.085 0.000 0.789 398 R N -0.447 119.992 120.500 -0.102 0.000 2.115 398 R HA -0.078 4.262 4.340 0.001 0.000 0.230 398 R C 1.980 178.307 176.300 0.045 0.000 1.111 398 R CA 0.941 56.992 56.100 -0.082 0.000 0.976 398 R CB -0.726 29.429 30.300 -0.242 0.000 0.870 398 R HN 0.026 nan 8.270 nan 0.000 0.445 399 V N 1.085 121.021 119.914 0.037 0.000 2.270 399 V HA -0.214 3.906 4.120 0.001 0.000 0.245 399 V C 1.695 177.851 176.094 0.103 0.000 1.043 399 V CA 1.889 64.275 62.300 0.142 0.000 1.014 399 V CB -0.366 31.498 31.823 0.069 0.000 0.645 399 V HN 0.402 nan 8.190 nan 0.000 0.447 400 E N -0.101 120.111 120.200 0.019 0.000 2.393 400 E HA -0.227 4.124 4.350 0.001 0.000 0.201 400 E C 1.365 177.988 176.600 0.039 0.000 1.025 400 E CA 0.758 57.163 56.400 0.008 0.000 0.856 400 E CB -0.135 29.544 29.700 -0.034 0.000 0.771 400 E HN 0.555 nan 8.360 nan 0.000 0.526 401 K N -0.367 120.067 120.400 0.058 0.000 2.493 401 K HA 0.141 4.461 4.320 0.001 0.000 0.207 401 K C 0.613 177.274 176.600 0.102 0.000 1.033 401 K CA 0.313 56.639 56.287 0.064 0.000 1.161 401 K CB 0.915 33.444 32.500 0.047 0.000 0.873 401 K HN 0.173 nan 8.250 nan 0.000 0.491 402 G N 1.412 110.288 108.800 0.126 0.000 2.143 402 G HA2 -0.335 3.626 3.960 0.001 0.000 0.248 402 G HA3 -0.335 3.626 3.960 0.001 0.000 0.248 402 G C -0.163 174.824 174.900 0.144 0.000 0.991 402 G CA -0.055 45.128 45.100 0.138 0.000 0.689 402 G HN 0.453 nan 8.290 nan 0.000 0.522 403 Y N 1.314 121.647 120.300 0.055 0.000 2.578 403 Y HA 0.505 5.056 4.550 0.001 0.000 0.339 403 Y C 0.533 176.441 175.900 0.014 0.000 1.231 403 Y CA 0.122 58.244 58.100 0.037 0.000 1.461 403 Y CB 0.591 39.063 38.460 0.021 0.000 1.323 403 Y HN 0.223 nan 8.280 nan 0.000 0.590 404 K N 6.551 126.292 120.400 -1.099 0.000 2.553 404 K HA 0.300 4.621 4.320 0.001 0.000 0.250 404 K C -0.932 175.091 176.600 -0.961 0.000 0.953 404 K CA -0.718 55.066 56.287 -0.839 0.000 0.800 404 K CB 1.838 34.196 32.500 -0.236 0.000 1.243 404 K HN 0.690 nan 8.250 nan 0.000 0.435 405 M N 1.679 120.755 119.600 -0.874 0.000 2.243 405 M HA -0.001 4.479 4.480 0.001 0.000 0.309 405 M C 0.107 176.388 176.300 -0.032 0.000 1.050 405 M CA 0.591 55.581 55.300 -0.516 0.000 1.139 405 M CB 0.160 32.232 32.600 -0.881 0.000 1.457 405 M HN 0.476 nan 8.290 nan 0.000 0.440 406 D N 0.816 121.257 120.400 0.069 0.000 2.354 406 D HA 0.390 5.031 4.640 0.001 0.000 0.247 406 D C -0.315 175.984 176.300 -0.002 0.000 1.138 406 D CA -0.169 53.861 54.000 0.049 0.000 0.958 406 D CB 0.741 41.563 40.800 0.036 0.000 1.144 406 D HN 0.658 nan 8.370 nan 0.000 0.458 407 A N 1.724 124.170 122.820 -0.623 0.000 2.488 407 A HA 0.344 4.665 4.320 0.001 0.000 0.249 407 A C -2.087 175.360 177.584 -0.228 0.000 1.083 407 A CA -0.794 50.798 52.037 -0.743 0.000 0.768 407 A CB -0.454 17.853 19.000 -1.154 0.000 1.017 407 A HN 0.286 nan 8.150 nan 0.000 0.496 408 P HA 0.055 nan 4.420 nan 0.000 0.268 408 P C -0.475 176.766 177.300 -0.098 0.000 1.208 408 P CA -0.091 62.892 63.100 -0.195 0.000 0.777 408 P CB 0.402 31.869 31.700 -0.389 0.000 0.875 409 D N 1.327 121.702 120.400 -0.041 0.000 2.506 409 D HA 0.127 4.768 4.640 0.001 0.000 0.234 409 D C 1.657 177.975 176.300 0.030 0.000 1.143 409 D CA 1.739 55.735 54.000 -0.007 0.000 0.871 409 D CB 0.042 40.848 40.800 0.011 0.000 1.190 409 D HN 0.692 nan 8.370 nan 0.000 0.459 410 G N 1.513 110.327 108.800 0.023 0.000 2.189 410 G HA2 -0.331 3.629 3.960 0.001 0.000 0.267 410 G HA3 -0.331 3.629 3.960 0.001 0.000 0.267 410 G C 0.693 175.631 174.900 0.062 0.000 0.975 410 G CA 0.419 45.552 45.100 0.055 0.000 0.644 410 G HN 0.744 nan 8.290 nan 0.000 0.537 411 C N 2.606 121.914 119.300 0.014 0.000 2.648 411 C HA 0.524 4.984 4.460 0.001 0.000 0.419 411 C C -1.242 173.708 174.990 -0.066 0.000 1.352 411 C CA -1.483 57.514 59.018 -0.035 0.000 1.816 411 C CB -0.038 27.620 27.740 -0.137 0.000 2.598 411 C HN 0.386 nan 8.230 nan 0.000 0.598 412 P HA 0.174 nan 4.420 nan 0.000 0.265 412 P C -1.918 175.353 177.300 -0.048 0.000 1.222 412 P CA -0.642 62.432 63.100 -0.042 0.000 0.767 412 P CB 0.388 32.080 31.700 -0.012 0.000 0.801 413 P HA -0.323 nan 4.420 nan 0.000 0.218 413 P C 1.252 178.568 177.300 0.027 0.000 1.154 413 P CA 2.134 65.257 63.100 0.040 0.000 0.872 413 P CB -0.165 31.555 31.700 0.033 0.000 0.790 414 A N -1.109 121.709 122.820 -0.003 0.000 1.933 414 A HA -0.153 4.167 4.320 0.001 0.000 0.218 414 A C 2.318 179.864 177.584 -0.063 0.000 1.175 414 A CA 1.753 53.781 52.037 -0.015 0.000 0.628 414 A CB -1.575 17.433 19.000 0.013 0.000 0.814 414 A HN 0.068 nan 8.150 nan 0.000 0.444 415 V N -1.552 118.294 119.914 -0.114 0.000 2.453 415 V HA -0.220 3.901 4.120 0.001 0.000 0.247 415 V C 2.333 178.298 176.094 -0.215 0.000 1.048 415 V CA 1.885 64.045 62.300 -0.233 0.000 1.049 415 V CB -0.929 30.575 31.823 -0.532 0.000 0.672 415 V HN 0.715 nan 8.190 nan 0.000 0.457 416 Y N 1.624 121.757 120.300 -0.279 0.000 2.242 416 Y HA -0.190 4.360 4.550 0.001 0.000 0.291 416 Y C 2.262 178.016 175.900 -0.243 0.000 1.137 416 Y CA 1.522 59.477 58.100 -0.242 0.000 1.181 416 Y CB -0.426 37.946 38.460 -0.147 0.000 0.989 416 Y HN 0.354 nan 8.280 nan 0.000 0.527 417 D N -0.655 119.589 120.400 -0.260 0.000 2.178 417 D HA -0.154 4.486 4.640 0.001 0.000 0.201 417 D C 2.397 178.483 176.300 -0.357 0.000 0.980 417 D CA 1.399 55.203 54.000 -0.327 0.000 0.842 417 D CB -0.270 40.439 40.800 -0.152 0.000 0.948 417 D HN 0.322 nan 8.370 nan 0.000 0.472 418 V N 0.897 120.638 119.914 -0.288 0.000 2.358 418 V HA -0.232 3.889 4.120 0.001 0.000 0.246 418 V C 2.523 178.349 176.094 -0.447 0.000 1.047 418 V CA 1.207 63.352 62.300 -0.258 0.000 1.035 418 V CB -0.363 31.381 31.823 -0.131 0.000 0.658 418 V HN 0.167 nan 8.190 nan 0.000 0.452 419 M N -0.497 118.732 119.600 -0.618 0.000 2.084 419 M HA -0.234 4.247 4.480 0.001 0.000 0.259 419 M C 2.373 177.747 176.300 -1.542 0.000 1.072 419 M CA 2.085 56.712 55.300 -1.122 0.000 1.107 419 M CB -0.522 31.444 32.600 -1.058 0.000 1.299 419 M HN 0.172 nan 8.290 nan 0.000 0.413 420 K N -0.126 119.565 120.400 -1.181 0.000 2.089 420 K HA -0.236 4.084 4.320 0.001 0.000 0.210 420 K C 1.736 177.911 176.600 -0.709 0.000 1.048 420 K CA 1.726 57.536 56.287 -0.795 0.000 0.926 420 K CB -0.584 31.523 32.500 -0.656 0.000 0.714 420 K HN 0.274 nan 8.250 nan 0.000 0.448 421 N N 0.976 119.297 118.700 -0.631 0.000 2.223 421 N HA -0.132 4.608 4.740 0.001 0.000 0.185 421 N C 1.362 176.575 175.510 -0.495 0.000 1.016 421 N CA 1.096 53.822 53.050 -0.540 0.000 0.863 421 N CB -0.242 38.089 38.487 -0.259 0.000 0.983 421 N HN 0.179 nan 8.380 nan 0.000 0.429 422 C N -0.780 118.196 119.300 -0.539 0.000 2.481 422 C HA 0.096 4.557 4.460 0.001 0.000 0.275 422 C C 1.049 175.872 174.990 -0.278 0.000 1.419 422 C CA -0.440 58.357 59.018 -0.369 0.000 1.773 422 C CB -1.296 26.191 27.740 -0.421 0.000 1.862 422 C HN 0.534 nan 8.230 nan 0.000 0.530 423 W N 0.799 121.777 121.300 -0.536 0.000 3.269 423 W HA 0.283 4.943 4.660 0.001 0.000 0.413 423 W C 0.520 176.944 176.519 -0.158 0.000 1.057 423 W CA -0.822 56.100 57.345 -0.705 0.000 1.953 423 W CB -1.439 27.514 29.460 -0.845 0.000 1.053 423 W HN 0.417 nan 8.180 nan 0.000 0.753 424 H N 1.160 120.376 119.070 0.244 0.000 2.848 424 H HA 0.051 4.607 4.556 0.001 0.000 0.317 424 H C 1.540 177.072 175.328 0.341 0.000 1.046 424 H CA 0.409 56.591 56.048 0.224 0.000 1.470 424 H CB 1.275 31.109 29.762 0.120 0.000 1.483 424 H HN -0.019 nan 8.280 nan 0.000 0.548 425 L N 1.551 123.019 121.223 0.408 0.000 2.127 425 L HA -0.160 4.181 4.340 0.001 0.000 0.211 425 L C 0.854 177.834 176.870 0.183 0.000 1.089 425 L CA 1.132 56.140 54.840 0.281 0.000 0.757 425 L CB -0.041 42.126 42.059 0.180 0.000 0.899 425 L HN 0.513 nan 8.230 nan 0.000 0.434 426 D N -0.016 120.489 120.400 0.175 0.000 2.393 426 D HA 0.213 4.854 4.640 0.001 0.000 0.232 426 D C 1.049 177.421 176.300 0.121 0.000 1.192 426 D CA 0.442 54.501 54.000 0.098 0.000 0.882 426 D CB 1.431 42.255 40.800 0.040 0.000 1.038 426 D HN 0.127 nan 8.370 nan 0.000 0.499 427 A N 4.509 127.392 122.820 0.105 0.000 1.909 427 A HA -0.266 4.054 4.320 0.001 0.000 0.221 427 A C 2.199 179.833 177.584 0.083 0.000 1.223 427 A CA 2.466 54.570 52.037 0.111 0.000 0.658 427 A CB -1.045 17.994 19.000 0.065 0.000 0.831 427 A HN 0.706 nan 8.150 nan 0.000 0.462 428 A N -1.667 121.178 122.820 0.042 0.000 2.032 428 A HA -0.113 4.207 4.320 0.001 0.000 0.221 428 A C 2.170 179.755 177.584 0.001 0.000 1.165 428 A CA 2.330 54.376 52.037 0.015 0.000 0.645 428 A CB -1.178 17.821 19.000 -0.001 0.000 0.807 428 A HN 0.509 nan 8.150 nan 0.000 0.453 429 T N -0.132 114.420 114.554 -0.004 0.000 3.055 429 T HA 0.034 4.385 4.350 0.001 0.000 0.265 429 T C 0.925 175.653 174.700 0.047 0.000 1.111 429 T CA 0.321 62.375 62.100 -0.076 0.000 1.118 429 T CB -0.133 68.559 68.868 -0.293 0.000 0.909 429 T HN 0.505 nan 8.240 nan 0.000 0.501 430 R N 2.302 122.885 120.500 0.138 0.000 2.594 430 R HA 0.240 4.580 4.340 0.001 0.000 0.272 430 R C -2.332 173.976 176.300 0.014 0.000 1.074 430 R CA -1.617 54.569 56.100 0.143 0.000 1.105 430 R CB 0.038 30.417 30.300 0.131 0.000 1.008 430 R HN 0.186 nan 8.270 nan 0.000 0.472 431 P HA -0.007 nan 4.420 nan 0.000 0.274 431 P C -0.370 176.801 177.300 -0.214 0.000 1.246 431 P CA -0.311 62.725 63.100 -0.106 0.000 0.795 431 P CB 0.761 32.395 31.700 -0.109 0.000 1.006 432 T N -2.227 112.211 114.554 -0.193 0.000 2.824 432 T HA 0.268 4.618 4.350 0.001 0.000 0.277 432 T C 1.110 175.603 174.700 -0.345 0.000 0.975 432 T CA -0.243 61.710 62.100 -0.245 0.000 0.966 432 T CB -0.073 68.737 68.868 -0.098 0.000 1.054 432 T HN 0.191 nan 8.240 nan 0.000 0.533 433 F N -0.417 119.485 119.950 -0.081 0.000 2.259 433 F HA 0.119 4.647 4.527 0.001 0.000 0.298 433 F C 2.249 177.983 175.800 -0.110 0.000 1.088 433 F CA 0.459 58.370 58.000 -0.148 0.000 1.358 433 F CB -0.303 38.605 39.000 -0.152 0.000 1.040 433 F HN 0.435 nan 8.300 nan 0.000 0.505 434 L N -0.047 121.219 121.223 0.071 0.000 2.046 434 L HA -0.261 4.080 4.340 0.001 0.000 0.208 434 L C 2.311 179.184 176.870 0.004 0.000 1.077 434 L CA 1.601 56.465 54.840 0.040 0.000 0.747 434 L CB -0.364 41.712 42.059 0.028 0.000 0.896 434 L HN 0.169 nan 8.230 nan 0.000 0.432 435 Q N -0.479 119.302 119.800 -0.031 0.000 2.119 435 Q HA -0.192 4.149 4.340 0.001 0.000 0.201 435 Q C 2.303 178.279 176.000 -0.040 0.000 0.972 435 Q CA 1.596 57.374 55.803 -0.041 0.000 0.847 435 Q CB -0.161 28.540 28.738 -0.061 0.000 0.903 435 Q HN 0.547 nan 8.270 nan 0.000 0.433 436 L N 0.246 121.428 121.223 -0.069 0.000 1.994 436 L HA -0.224 4.116 4.340 0.001 0.000 0.208 436 L C 2.699 179.573 176.870 0.006 0.000 1.071 436 L CA 1.345 56.152 54.840 -0.054 0.000 0.745 436 L CB -0.444 41.521 42.059 -0.156 0.000 0.892 436 L HN 0.195 nan 8.230 nan 0.000 0.431 437 R N 0.121 120.630 120.500 0.014 0.000 2.094 437 R HA -0.211 4.129 4.340 0.001 0.000 0.239 437 R C 2.267 178.593 176.300 0.043 0.000 1.137 437 R CA 1.810 57.934 56.100 0.040 0.000 0.943 437 R CB -0.170 30.157 30.300 0.045 0.000 0.850 437 R HN 0.309 nan 8.270 nan 0.000 0.433 438 E N 0.259 120.478 120.200 0.032 0.000 2.097 438 E HA -0.282 4.068 4.350 0.001 0.000 0.196 438 E C 1.961 178.597 176.600 0.060 0.000 1.000 438 E CA 1.539 57.960 56.400 0.035 0.000 0.804 438 E CB -0.188 29.519 29.700 0.011 0.000 0.740 438 E HN 0.377 nan 8.360 nan 0.000 0.454 439 Q N 0.606 120.434 119.800 0.048 0.000 2.123 439 Q HA -0.018 4.323 4.340 0.001 0.000 0.199 439 Q C 2.253 178.318 176.000 0.108 0.000 0.966 439 Q CA 0.820 56.670 55.803 0.079 0.000 0.845 439 Q CB -0.202 28.556 28.738 0.033 0.000 0.907 439 Q HN 0.258 nan 8.270 nan 0.000 0.439 440 L N 0.097 121.366 121.223 0.077 0.000 2.083 440 L HA -0.158 4.183 4.340 0.001 0.000 0.209 440 L C 2.159 179.051 176.870 0.037 0.000 1.083 440 L CA 1.442 56.318 54.840 0.061 0.000 0.752 440 L CB -0.354 41.756 42.059 0.086 0.000 0.899 440 L HN 0.302 nan 8.230 nan 0.000 0.433 441 E N -1.045 119.188 120.200 0.056 0.000 2.107 441 E HA -0.246 4.105 4.350 0.001 0.000 0.191 441 E C 2.006 178.649 176.600 0.071 0.000 0.982 441 E CA 0.944 57.367 56.400 0.039 0.000 0.809 441 E CB -0.132 29.594 29.700 0.044 0.000 0.756 441 E HN 0.466 nan 8.360 nan 0.000 0.459 442 H N 1.069 120.158 119.070 0.031 0.000 2.387 442 H HA -0.090 4.466 4.556 0.001 0.000 0.299 442 H C 1.847 177.258 175.328 0.139 0.000 1.099 442 H CA 1.577 57.679 56.048 0.091 0.000 1.315 442 H CB -0.114 29.709 29.762 0.101 0.000 1.380 442 H HN 0.082 nan 8.280 nan 0.000 0.513 443 I N -0.241 120.370 120.570 0.068 0.000 2.163 443 I HA -0.253 3.918 4.170 0.001 0.000 0.240 443 I C 2.831 178.954 176.117 0.011 0.000 1.081 443 I CA 1.450 62.762 61.300 0.020 0.000 1.353 443 I CB -0.372 37.642 38.000 0.024 0.000 1.054 443 I HN 0.235 nan 8.210 nan 0.000 0.407 444 R N 0.565 121.013 120.500 -0.087 0.000 2.083 444 R HA -0.189 4.151 4.340 0.001 0.000 0.237 444 R C 2.307 178.599 176.300 -0.013 0.000 1.137 444 R CA 2.289 58.315 56.100 -0.123 0.000 0.951 444 R CB -0.395 29.815 30.300 -0.149 0.000 0.851 444 R HN 0.263 nan 8.270 nan 0.000 0.434 445 T N 0.081 114.577 114.554 -0.097 0.000 2.699 445 T HA -0.153 4.198 4.350 0.001 0.000 0.268 445 T C 1.178 175.690 174.700 -0.313 0.000 1.036 445 T CA 1.390 63.358 62.100 -0.220 0.000 1.147 445 T CB -0.249 68.422 68.868 -0.328 0.000 0.862 445 T HN 0.433 nan 8.240 nan 0.000 0.446 446 H N 0.364 119.385 119.070 -0.081 0.000 2.551 446 H HA 0.248 4.804 4.556 0.001 0.000 0.271 446 H C 0.630 175.952 175.328 -0.010 0.000 0.984 446 H CA 0.171 56.172 56.048 -0.078 0.000 1.164 446 H CB 0.206 29.858 29.762 -0.183 0.000 1.437 446 H HN 0.518 nan 8.280 nan 0.000 0.550 447 E N 0.411 120.705 120.200 0.157 0.000 2.586 447 E HA -0.200 4.151 4.350 0.001 0.000 0.259 447 E C 0.567 177.237 176.600 0.117 0.000 1.107 447 E CA 0.022 56.518 56.400 0.160 0.000 0.754 447 E CB -1.500 28.207 29.700 0.013 0.000 1.335 447 E HN 0.441 nan 8.360 nan 0.000 0.411 448 L N 0.368 121.708 121.223 0.195 0.000 2.622 448 L HA -0.103 4.238 4.340 0.001 0.000 0.233 448 L C 2.232 179.184 176.870 0.138 0.000 1.156 448 L CA 0.901 55.806 54.840 0.109 0.000 0.866 448 L CB -0.541 41.559 42.059 0.068 0.000 0.980 448 L HN 0.373 nan 8.230 nan 0.000 0.448 449 H N -1.753 117.328 119.070 0.018 0.000 2.648 449 H HA 0.298 4.855 4.556 0.001 0.000 0.265 449 H C 0.752 176.109 175.328 0.048 0.000 0.961 449 H CA -0.345 55.724 56.048 0.036 0.000 1.185 449 H CB -0.010 29.792 29.762 0.066 0.000 1.449 449 H HN 0.239 nan 8.280 nan 0.000 0.523 450 L N 0.000 120.971 121.223 -0.420 0.000 2.949 450 L HA 0.000 4.341 4.340 0.001 0.000 0.249 450 L CA 0.000 54.655 54.840 -0.309 0.000 0.813 450 L CB 0.000 41.825 42.059 -0.389 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502