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 2v11_1_O DATA FIRST_RESID 5 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSXXXXSLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.523 175.510 0.021 0.000 1.280 5 N CA 0.000 53.060 53.050 0.017 0.000 0.885 5 N CB 0.000 38.495 38.487 0.014 0.000 1.341 6 T N -2.213 112.354 114.554 0.023 0.000 2.916 6 T HA 0.774 5.124 4.350 0.001 0.000 0.292 6 T C -0.443 174.282 174.700 0.041 0.000 1.064 6 T CA -0.429 61.687 62.100 0.028 0.000 1.011 6 T CB 2.442 71.322 68.868 0.020 0.000 1.152 6 T HN -0.002 nan 8.240 nan 0.000 0.510 7 T N 1.316 115.897 114.554 0.044 0.000 2.893 7 T HA 0.718 5.069 4.350 0.001 0.000 0.293 7 T C -1.006 173.722 174.700 0.047 0.000 1.027 7 T CA -0.706 61.430 62.100 0.060 0.000 0.988 7 T CB 1.655 70.561 68.868 0.063 0.000 1.043 7 T HN 0.826 nan 8.240 nan 0.000 0.461 8 S N 2.029 117.758 115.700 0.047 0.000 2.736 8 S HA 0.592 5.062 4.470 0.001 0.000 0.285 8 S C -0.696 173.908 174.600 0.007 0.000 1.163 8 S CA -0.730 57.485 58.200 0.025 0.000 1.025 8 S CB 0.541 63.754 63.200 0.021 0.000 1.030 8 S HN 0.700 nan 8.310 nan 0.000 0.486 9 S N 3.295 118.995 115.700 -0.001 0.000 2.489 9 S HA 0.728 5.198 4.470 0.001 0.000 0.291 9 S C -0.082 174.483 174.600 -0.058 0.000 1.151 9 S CA -0.791 57.391 58.200 -0.030 0.000 1.082 9 S CB 1.262 64.470 63.200 0.012 0.000 1.019 9 S HN 1.082 nan 8.310 nan 0.000 0.492 10 V N 0.853 120.684 119.914 -0.140 0.000 2.398 10 V HA 0.535 4.655 4.120 0.001 0.000 0.286 10 V C -0.140 175.889 176.094 -0.108 0.000 1.026 10 V CA -0.999 61.226 62.300 -0.125 0.000 0.868 10 V CB 0.585 32.280 31.823 -0.213 0.000 0.982 10 V HN 0.820 nan 8.190 nan 0.000 0.443 11 I N 5.428 125.981 120.570 -0.028 0.000 2.474 11 I HA 0.355 4.525 4.170 0.001 0.000 0.287 11 I C 0.017 176.131 176.117 -0.005 0.000 1.048 11 I CA 0.028 61.325 61.300 -0.004 0.000 1.383 11 I CB 1.343 39.357 38.000 0.023 0.000 1.412 11 I HN 0.556 nan 8.210 nan 0.000 0.531 12 L N 5.141 126.352 121.223 -0.021 0.000 2.331 12 L HA 0.474 4.814 4.340 0.001 0.000 0.275 12 L C 0.475 177.289 176.870 -0.094 0.000 1.022 12 L CA -0.692 54.127 54.840 -0.035 0.000 0.812 12 L CB 1.824 43.874 42.059 -0.014 0.000 1.257 12 L HN 0.600 nan 8.230 nan 0.000 0.435 13 T N -1.269 113.147 114.554 -0.230 0.000 2.859 13 T HA 0.342 4.692 4.350 0.001 0.000 0.281 13 T C -0.435 173.980 174.700 -0.476 0.000 1.005 13 T CA -0.783 61.125 62.100 -0.319 0.000 1.025 13 T CB 1.472 70.128 68.868 -0.354 0.000 0.977 13 T HN 0.538 nan 8.240 nan 0.000 0.458 14 N N 2.619 121.078 118.700 -0.402 0.000 2.476 14 N HA 0.189 4.930 4.740 0.001 0.000 0.257 14 N C -1.797 173.431 175.510 -0.469 0.000 0.970 14 N CA -0.806 51.852 53.050 -0.654 0.000 0.938 14 N CB 0.875 39.057 38.487 -0.509 0.000 1.144 14 N HN 0.822 nan 8.380 nan 0.000 0.500 15 Y N 5.241 125.195 120.300 -0.576 0.000 2.404 15 Y HA 0.271 4.821 4.550 0.000 0.000 0.344 15 Y C 1.290 177.024 175.900 -0.277 0.000 0.970 15 Y CA -0.479 57.450 58.100 -0.285 0.000 1.180 15 Y CB 0.474 38.885 38.460 -0.082 0.000 1.138 15 Y HN 0.709 nan 8.280 nan 0.000 0.510 16 M N 4.665 123.920 119.600 -0.576 0.000 2.612 16 M HA -0.404 4.076 4.480 0.001 0.000 0.194 16 M C -0.087 176.051 176.300 -0.269 0.000 0.530 16 M CA 1.830 56.848 55.300 -0.470 0.000 0.548 16 M CB -1.072 31.098 32.600 -0.716 0.000 2.013 16 M HN 0.953 nan 8.290 nan 0.000 0.711 17 D N -2.064 118.187 120.400 -0.247 0.000 3.028 17 D HA -0.206 4.434 4.640 0.001 0.000 0.211 17 D C 0.956 177.296 176.300 0.066 0.000 1.136 17 D CA 2.152 56.116 54.000 -0.059 0.000 0.987 17 D CB -1.348 39.590 40.800 0.230 0.000 1.128 17 D HN 0.879 nan 8.370 nan 0.000 0.406 18 T N -3.515 111.029 114.554 -0.017 0.000 3.054 18 T HA 0.288 4.639 4.350 0.001 0.000 0.255 18 T C 0.604 175.327 174.700 0.039 0.000 1.035 18 T CA -0.151 61.973 62.100 0.040 0.000 0.941 18 T CB 0.932 69.824 68.868 0.040 0.000 1.026 18 T HN 0.113 nan 8.240 nan 0.000 0.533 19 Q N 0.103 119.893 119.800 -0.016 0.000 2.345 19 Q HA 0.588 4.928 4.340 0.001 0.000 0.275 19 Q C -2.063 173.817 176.000 -0.200 0.000 1.063 19 Q CA -0.858 54.982 55.803 0.062 0.000 0.819 19 Q CB 2.475 31.362 28.738 0.249 0.000 1.356 19 Q HN 0.371 nan 8.270 nan 0.000 0.418 20 Y N 1.498 121.689 120.300 -0.182 0.000 2.386 20 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 20 Y C -1.123 174.672 175.900 -0.175 0.000 1.002 20 Y CA -0.923 56.944 58.100 -0.388 0.000 1.068 20 Y CB 1.418 39.433 38.460 -0.741 0.000 1.203 20 Y HN 0.515 nan 8.280 nan 0.000 0.443 21 Y N -0.172 120.152 120.300 0.040 0.000 2.571 21 Y HA 0.993 5.543 4.550 0.000 0.000 0.341 21 Y C -0.340 175.623 175.900 0.105 0.000 1.076 21 Y CA -1.798 56.316 58.100 0.024 0.000 1.029 21 Y CB 1.411 39.845 38.460 -0.044 0.000 1.308 21 Y HN 0.693 nan 8.280 nan 0.000 0.461 22 G N 0.443 109.469 108.800 0.378 0.000 3.086 22 G HA2 0.665 4.625 3.960 0.001 0.000 0.282 22 G HA3 0.665 4.625 3.960 0.001 0.000 0.282 22 G C -1.778 173.295 174.900 0.289 0.000 1.343 22 G CA -1.278 44.026 45.100 0.340 0.000 0.895 22 G HN 0.801 nan 8.290 nan 0.000 0.557 23 E N -0.578 119.758 120.200 0.226 0.000 2.272 23 E HA 0.524 4.875 4.350 0.001 0.000 0.269 23 E C -0.954 175.724 176.600 0.130 0.000 0.877 23 E CA -0.772 55.710 56.400 0.136 0.000 0.755 23 E CB 2.436 32.183 29.700 0.079 0.000 1.192 23 E HN 0.659 nan 8.360 nan 0.000 0.422 24 I N -1.449 119.164 120.570 0.072 0.000 2.607 24 I HA 0.766 4.936 4.170 0.001 0.000 0.305 24 I C 0.174 176.307 176.117 0.026 0.000 0.995 24 I CA -0.989 60.338 61.300 0.044 0.000 1.148 24 I CB 1.973 39.961 38.000 -0.020 0.000 1.323 24 I HN 0.521 nan 8.210 nan 0.000 0.461 25 G N 5.049 113.853 108.800 0.007 0.000 2.415 25 G HA2 0.726 4.686 3.960 0.001 0.000 0.327 25 G HA3 0.726 4.686 3.960 0.001 0.000 0.327 25 G C -0.811 174.081 174.900 -0.013 0.000 1.182 25 G CA -0.722 44.378 45.100 0.000 0.000 0.924 25 G HN 0.605 nan 8.290 nan 0.000 0.470 26 I N 0.972 121.553 120.570 0.019 0.000 2.693 26 I HA 0.775 4.945 4.170 0.001 0.000 0.303 26 I C 0.689 176.833 176.117 0.046 0.000 1.025 26 I CA -0.432 60.798 61.300 -0.117 0.000 1.086 26 I CB 2.045 39.796 38.000 -0.415 0.000 1.268 26 I HN 0.949 nan 8.210 nan 0.000 0.440 27 G N 2.980 111.830 108.800 0.083 0.000 2.612 27 G HA2 -0.069 3.892 3.960 0.001 0.000 0.686 27 G HA3 -0.069 3.892 3.960 0.001 0.000 0.686 27 G C -0.829 174.162 174.900 0.150 0.000 1.274 27 G CA -0.953 44.286 45.100 0.232 0.000 0.849 27 G HN 0.614 nan 8.290 nan 0.000 0.595 28 T N 3.467 118.115 114.554 0.155 0.000 2.949 28 T HA 0.662 5.012 4.350 0.001 0.000 0.300 28 T C -2.088 172.672 174.700 0.100 0.000 0.988 28 T CA -0.372 61.791 62.100 0.104 0.000 0.993 28 T CB 2.589 71.514 68.868 0.095 0.000 0.984 28 T HN 0.728 nan 8.240 nan 0.000 0.442 29 P HA 0.137 nan 4.420 nan 0.000 0.270 29 P C -2.722 174.622 177.300 0.074 0.000 1.227 29 P CA -1.086 62.050 63.100 0.060 0.000 0.788 29 P CB -0.526 31.198 31.700 0.040 0.000 0.926 30 P HA -0.124 nan 4.420 nan 0.000 0.267 30 P C -0.521 176.791 177.300 0.021 0.000 1.145 30 P CA 1.343 64.463 63.100 0.033 0.000 0.753 30 P CB -0.073 31.631 31.700 0.008 0.000 0.748 31 Q N 1.430 121.235 119.800 0.009 0.000 2.490 31 Q HA 0.226 4.566 4.340 0.001 0.000 0.255 31 Q C -0.572 175.196 176.000 -0.386 0.000 0.997 31 Q CA -0.383 55.350 55.803 -0.116 0.000 0.709 31 Q CB 1.143 29.932 28.738 0.085 0.000 1.255 31 Q HN 0.301 nan 8.270 nan 0.000 0.486 32 T N 2.614 116.937 114.554 -0.386 0.000 2.901 32 T HA 0.314 4.664 4.350 0.001 0.000 0.301 32 T C -0.515 173.807 174.700 -0.630 0.000 1.012 32 T CA 0.548 62.448 62.100 -0.333 0.000 1.135 32 T CB 0.141 68.906 68.868 -0.172 0.000 0.936 32 T HN 0.200 nan 8.240 nan 0.000 0.539 33 F N 1.530 121.447 119.950 -0.055 0.000 2.561 33 F HA 0.441 4.968 4.527 0.000 0.000 0.321 33 F C 0.684 176.429 175.800 -0.092 0.000 1.065 33 F CA -1.254 56.701 58.000 -0.075 0.000 0.934 33 F CB 1.637 40.572 39.000 -0.108 0.000 1.215 33 F HN 0.228 nan 8.300 nan 0.000 0.471 34 K N 2.495 122.921 120.400 0.042 0.000 2.312 34 K HA 0.488 4.808 4.320 0.001 0.000 0.287 34 K C -0.653 175.917 176.600 -0.049 0.000 1.062 34 K CA -0.454 55.824 56.287 -0.015 0.000 0.934 34 K CB 1.033 33.422 32.500 -0.186 0.000 1.027 34 K HN 0.467 nan 8.250 nan 0.000 0.478 35 V N 0.145 119.987 119.914 -0.119 0.000 3.103 35 V HA 0.624 4.744 4.120 0.001 0.000 0.318 35 V C -0.699 175.119 176.094 -0.460 0.000 1.114 35 V CA -0.989 61.101 62.300 -0.350 0.000 1.020 35 V CB 1.882 33.363 31.823 -0.571 0.000 1.085 35 V HN 0.425 nan 8.190 nan 0.000 0.446 36 V N 2.406 121.926 119.914 -0.656 0.000 2.581 36 V HA 0.666 4.786 4.120 0.001 0.000 0.303 36 V C -1.087 174.724 176.094 -0.471 0.000 1.041 36 V CA -0.543 61.446 62.300 -0.518 0.000 0.907 36 V CB 1.483 32.791 31.823 -0.857 0.000 0.994 36 V HN 0.758 nan 8.190 nan 0.000 0.442 37 F N 4.679 124.600 119.950 -0.048 0.000 2.361 37 F HA 0.453 4.980 4.527 0.000 0.000 0.364 37 F C 0.125 175.934 175.800 0.015 0.000 1.120 37 F CA -0.614 57.390 58.000 0.008 0.000 1.102 37 F CB 1.227 40.298 39.000 0.118 0.000 1.183 37 F HN 0.540 nan 8.300 nan 0.000 0.476 38 D N 1.899 122.305 120.400 0.011 0.000 2.427 38 D HA 0.142 4.782 4.640 0.001 0.000 0.226 38 D C 0.805 177.041 176.300 -0.107 0.000 1.076 38 D CA -0.411 53.551 54.000 -0.062 0.000 0.849 38 D CB 1.016 41.775 40.800 -0.069 0.000 1.052 38 D HN 0.528 nan 8.370 nan 0.000 0.515 39 T N 0.519 114.904 114.554 -0.283 0.000 3.439 39 T HA 0.191 4.541 4.350 0.001 0.000 0.251 39 T C 1.310 176.022 174.700 0.021 0.000 1.108 39 T CA -0.075 61.845 62.100 -0.300 0.000 0.982 39 T CB 0.073 68.384 68.868 -0.928 0.000 1.024 39 T HN 0.342 nan 8.240 nan 0.000 0.573 40 G N 0.440 109.274 108.800 0.056 0.000 3.228 40 G HA2 0.469 4.429 3.960 0.001 0.000 0.245 40 G HA3 0.469 4.429 3.960 0.001 0.000 0.245 40 G C 0.199 175.210 174.900 0.185 0.000 1.051 40 G CA 0.108 45.287 45.100 0.131 0.000 0.809 40 G HN 0.758 nan 8.290 nan 0.000 0.531 41 S N -1.779 114.037 115.700 0.193 0.000 2.672 41 S HA 0.593 5.063 4.470 0.001 0.000 0.271 41 S C -0.056 174.663 174.600 0.197 0.000 1.171 41 S CA -0.163 58.177 58.200 0.233 0.000 0.817 41 S CB 1.563 64.989 63.200 0.377 0.000 1.150 41 S HN -0.050 nan 8.310 nan 0.000 0.478 42 S N 0.221 116.030 115.700 0.182 0.000 2.629 42 S HA 0.386 4.856 4.470 0.001 0.000 0.236 42 S C -0.296 174.384 174.600 0.134 0.000 1.010 42 S CA -0.394 57.895 58.200 0.148 0.000 0.981 42 S CB -0.424 62.858 63.200 0.136 0.000 0.919 42 S HN 0.644 nan 8.310 nan 0.000 0.514 43 N N 0.791 119.596 118.700 0.175 0.000 2.466 43 N HA 0.546 5.286 4.740 0.001 0.000 0.294 43 N C -0.940 174.688 175.510 0.197 0.000 1.129 43 N CA -0.391 52.763 53.050 0.173 0.000 0.931 43 N CB 1.362 39.955 38.487 0.178 0.000 1.193 43 N HN -0.109 nan 8.380 nan 0.000 0.500 44 V N 2.530 122.538 119.914 0.158 0.000 2.532 44 V HA 0.608 4.728 4.120 0.001 0.000 0.295 44 V C -0.661 175.580 176.094 0.245 0.000 1.041 44 V CA -0.455 61.902 62.300 0.095 0.000 0.926 44 V CB 0.641 32.487 31.823 0.039 0.000 0.992 44 V HN 0.670 nan 8.190 nan 0.000 0.457 45 W N 4.485 125.771 121.300 -0.025 0.000 3.213 45 W HA 0.809 5.469 4.660 0.000 0.000 0.318 45 W C -1.889 174.556 176.519 -0.124 0.000 1.248 45 W CA -1.138 56.183 57.345 -0.040 0.000 1.187 45 W CB 1.214 30.647 29.460 -0.045 0.000 1.403 45 W HN 0.554 nan 8.180 nan 0.000 0.556 46 V N -1.863 118.202 119.914 0.250 0.000 3.049 46 V HA 0.621 4.741 4.120 0.001 0.000 0.309 46 V C -2.948 173.191 176.094 0.075 0.000 1.148 46 V CA -2.959 59.315 62.300 -0.043 0.000 0.990 46 V CB 1.761 33.229 31.823 -0.592 0.000 1.039 46 V HN 0.301 nan 8.190 nan 0.000 0.430 47 P HA 0.225 nan 4.420 nan 0.000 0.265 47 P C -0.366 176.992 177.300 0.097 0.000 1.193 47 P CA 0.699 63.849 63.100 0.083 0.000 0.765 47 P CB 0.708 32.488 31.700 0.133 0.000 0.823 48 S N 1.523 117.281 115.700 0.097 0.000 2.651 48 S HA 0.261 4.731 4.470 0.001 0.000 0.291 48 S C 1.168 175.841 174.600 0.123 0.000 1.141 48 S CA -0.351 57.938 58.200 0.148 0.000 1.027 48 S CB 0.466 63.766 63.200 0.167 0.000 1.043 48 S HN 0.397 nan 8.310 nan 0.000 0.530 49 S N 2.355 118.106 115.700 0.084 0.000 2.595 49 S HA 0.067 4.537 4.470 0.001 0.000 0.235 49 S C 0.784 175.414 174.600 0.051 0.000 0.974 49 S CA 0.487 58.714 58.200 0.044 0.000 0.942 49 S CB -0.434 62.748 63.200 -0.030 0.000 0.766 49 S HN 0.722 nan 8.310 nan 0.000 0.536 50 K N -0.066 120.394 120.400 0.101 0.000 2.358 50 K HA 0.246 4.566 4.320 0.001 0.000 0.200 50 K C 0.027 176.692 176.600 0.108 0.000 1.030 50 K CA -0.204 56.140 56.287 0.094 0.000 1.097 50 K CB 0.470 33.048 32.500 0.129 0.000 0.862 50 K HN 0.392 nan 8.250 nan 0.000 0.534 51 c N 3.465 122.131 118.600 0.110 0.000 2.383 51 c HA 0.064 4.634 4.570 0.001 0.000 0.350 51 c C 1.327 175.492 174.090 0.124 0.000 1.173 51 c CA -0.635 55.763 56.329 0.115 0.000 1.645 51 c CB -1.482 41.067 42.510 0.065 0.000 2.221 51 c HN 0.590 nan 8.230 nan 0.000 0.528 52 S N 5.960 121.757 115.700 0.162 0.000 2.865 52 S HA -0.204 4.267 4.470 0.001 0.000 0.268 52 S C 1.517 176.134 174.600 0.028 0.000 0.997 52 S CA 0.884 59.145 58.200 0.102 0.000 1.056 52 S CB -0.746 62.532 63.200 0.129 0.000 0.799 52 S HN 0.953 nan 8.310 nan 0.000 0.536 53 R N -0.539 119.975 120.500 0.022 0.000 1.266 53 R HA -0.302 4.038 4.340 0.001 0.000 0.032 53 R C 1.600 177.859 176.300 -0.068 0.000 0.958 53 R CA 2.413 58.497 56.100 -0.027 0.000 1.756 53 R CB -2.196 28.083 30.300 -0.035 0.000 0.325 53 R HN 0.581 nan 8.270 nan 0.000 0.654 54 L N -0.273 120.874 121.223 -0.127 0.000 2.034 54 L HA -0.208 4.132 4.340 0.001 0.000 0.217 54 L C 0.943 177.694 176.870 -0.198 0.000 1.077 54 L CA 1.925 56.640 54.840 -0.207 0.000 0.769 54 L CB -0.654 41.198 42.059 -0.344 0.000 0.890 54 L HN 0.163 nan 8.230 nan 0.000 0.435 55 Y N 0.532 120.781 120.300 -0.084 0.000 2.452 55 Y HA 0.067 4.617 4.550 0.001 0.000 0.348 55 Y C 1.910 177.699 175.900 -0.185 0.000 0.985 55 Y CA -0.236 57.803 58.100 -0.101 0.000 1.214 55 Y CB 0.184 38.591 38.460 -0.090 0.000 1.136 55 Y HN 0.030 nan 8.280 nan 0.000 0.523 56 T N -0.900 113.608 114.554 -0.077 0.000 2.848 56 T HA -0.336 4.014 4.350 0.001 0.000 0.269 56 T C 1.994 176.336 174.700 -0.597 0.000 1.081 56 T CA 1.267 63.152 62.100 -0.359 0.000 1.125 56 T CB -0.240 68.581 68.868 -0.079 0.000 0.848 56 T HN 0.731 nan 8.240 nan 0.000 0.503 57 A N 0.516 123.175 122.820 -0.268 0.000 1.898 57 A HA -0.004 4.317 4.320 0.001 0.000 0.216 57 A C 2.751 180.133 177.584 -0.337 0.000 1.181 57 A CA 1.314 53.147 52.037 -0.339 0.000 0.620 57 A CB -1.330 17.538 19.000 -0.220 0.000 0.819 57 A HN 0.684 nan 8.150 nan 0.000 0.442 58 c N -1.219 117.273 118.600 -0.180 0.000 2.435 58 c HA -0.010 4.560 4.570 0.001 0.000 0.279 58 c C 2.600 176.607 174.090 -0.137 0.000 1.321 58 c CA 0.987 57.258 56.329 -0.097 0.000 1.752 58 c CB -0.993 41.526 42.510 0.016 0.000 1.959 58 c HN 0.444 nan 8.230 nan 0.000 0.500 59 V N -0.794 118.928 119.914 -0.319 0.000 3.041 59 V HA -0.128 3.992 4.120 0.001 0.000 0.260 59 V C 1.547 177.462 176.094 -0.298 0.000 1.105 59 V CA 1.547 63.644 62.300 -0.340 0.000 1.125 59 V CB -0.793 30.791 31.823 -0.399 0.000 0.730 59 V HN 0.672 nan 8.190 nan 0.000 0.479 60 Y N -1.909 118.426 120.300 0.059 0.000 2.441 60 Y HA 0.217 4.767 4.550 0.000 0.000 0.288 60 Y C 1.527 177.560 175.900 0.222 0.000 1.118 60 Y CA -0.355 57.817 58.100 0.121 0.000 1.215 60 Y CB 0.019 38.553 38.460 0.124 0.000 1.118 60 Y HN 0.262 nan 8.280 nan 0.000 0.547 61 H N 1.846 120.978 119.070 0.102 0.000 2.771 61 H HA 0.052 4.609 4.556 0.001 0.000 0.364 61 H C 0.147 175.545 175.328 0.117 0.000 1.133 61 H CA -0.405 55.691 56.048 0.081 0.000 1.423 61 H CB 0.871 30.661 29.762 0.046 0.000 1.425 61 H HN 0.044 nan 8.280 nan 0.000 0.606 62 K N 1.784 122.324 120.400 0.233 0.000 2.276 62 K HA 0.145 4.465 4.320 0.001 0.000 0.259 62 K C -1.108 175.745 176.600 0.422 0.000 1.001 62 K CA -0.290 56.153 56.287 0.260 0.000 0.927 62 K CB 0.419 33.025 32.500 0.177 0.000 0.969 62 K HN 0.308 nan 8.250 nan 0.000 0.490 63 L N 3.192 124.666 121.223 0.418 0.000 2.381 63 L HA 0.403 4.743 4.340 0.001 0.000 0.268 63 L C -0.325 176.887 176.870 0.569 0.000 0.997 63 L CA -0.670 54.422 54.840 0.419 0.000 0.818 63 L CB 1.301 43.489 42.059 0.215 0.000 1.310 63 L HN 0.547 nan 8.230 nan 0.000 0.416 64 F N 2.112 122.243 119.950 0.302 0.000 2.459 64 F HA 0.261 4.789 4.527 0.000 0.000 0.346 64 F C 0.240 176.162 175.800 0.203 0.000 1.128 64 F CA 0.272 58.469 58.000 0.329 0.000 1.268 64 F CB 0.640 39.676 39.000 0.061 0.000 1.161 64 F HN 0.547 nan 8.300 nan 0.000 0.583 65 D N 4.784 124.675 120.400 -0.847 0.000 2.411 65 D HA 0.184 4.824 4.640 0.001 0.000 0.239 65 D C 0.301 176.152 176.300 -0.748 0.000 1.307 65 D CA -0.043 53.609 54.000 -0.580 0.000 0.930 65 D CB 1.465 42.151 40.800 -0.191 0.000 1.395 65 D HN 0.748 nan 8.370 nan 0.000 0.536 66 A N 1.961 124.232 122.820 -0.914 0.000 2.084 66 A HA -0.179 4.141 4.320 0.001 0.000 0.221 66 A C 2.021 179.427 177.584 -0.297 0.000 1.161 66 A CA 1.932 53.583 52.037 -0.645 0.000 0.653 66 A CB -0.193 18.100 19.000 -1.178 0.000 0.802 66 A HN 0.543 nan 8.150 nan 0.000 0.457 67 S N 0.725 116.280 115.700 -0.242 0.000 2.370 67 S HA -0.137 4.333 4.470 0.001 0.000 0.226 67 S C 0.757 175.321 174.600 -0.059 0.000 1.033 67 S CA 1.200 59.331 58.200 -0.114 0.000 1.011 67 S CB -0.419 62.726 63.200 -0.093 0.000 0.852 67 S HN 0.610 nan 8.310 nan 0.000 0.457 68 D N 1.695 122.054 120.400 -0.068 0.000 2.504 68 D HA 0.275 4.915 4.640 0.001 0.000 0.243 68 D C -0.217 176.115 176.300 0.055 0.000 1.203 68 D CA 0.279 54.276 54.000 -0.005 0.000 0.847 68 D CB -0.006 40.791 40.800 -0.006 0.000 0.973 68 D HN 0.259 nan 8.370 nan 0.000 0.490 69 S N -0.526 115.224 115.700 0.083 0.000 2.750 69 S HA 0.142 4.612 4.470 0.001 0.000 0.276 69 S C 0.643 175.368 174.600 0.208 0.000 1.165 69 S CA -0.642 57.669 58.200 0.186 0.000 1.047 69 S CB 0.905 64.307 63.200 0.338 0.000 1.056 69 S HN -0.066 nan 8.310 nan 0.000 0.481 70 S N 2.840 118.636 115.700 0.159 0.000 2.711 70 S HA -0.019 4.452 4.470 0.001 0.000 0.237 70 S C 1.061 175.753 174.600 0.153 0.000 0.971 70 S CA 0.771 59.052 58.200 0.135 0.000 0.964 70 S CB -0.391 62.869 63.200 0.099 0.000 0.775 70 S HN 0.898 nan 8.310 nan 0.000 0.540 71 S N -1.328 114.498 115.700 0.210 0.000 2.904 71 S HA 0.175 4.645 4.470 0.001 0.000 0.260 71 S C -0.177 174.550 174.600 0.212 0.000 1.000 71 S CA -0.669 57.637 58.200 0.176 0.000 1.274 71 S CB -0.541 62.746 63.200 0.144 0.000 1.196 71 S HN 0.441 nan 8.310 nan 0.000 0.678 72 Y N 4.382 124.800 120.300 0.197 0.000 2.677 72 Y HA 0.343 4.893 4.550 0.001 0.000 0.335 72 Y C -0.140 175.862 175.900 0.169 0.000 1.162 72 Y CA 0.093 58.337 58.100 0.239 0.000 1.483 72 Y CB 0.241 38.862 38.460 0.269 0.000 1.209 72 Y HN 0.061 nan 8.280 nan 0.000 0.528 73 K N 6.198 126.333 120.400 -0.443 0.000 2.316 73 K HA 0.095 4.415 4.320 0.001 0.000 0.267 73 K C -0.961 175.224 176.600 -0.691 0.000 1.025 73 K CA -0.910 55.166 56.287 -0.352 0.000 0.896 73 K CB 0.631 33.036 32.500 -0.158 0.000 1.124 73 K HN 0.701 nan 8.250 nan 0.000 0.451 74 H N 2.939 121.644 119.070 -0.607 0.000 3.216 74 H HA -0.074 4.482 4.556 0.000 0.000 0.283 74 H C -0.405 174.840 175.328 -0.138 0.000 0.921 74 H CA 0.953 56.817 56.048 -0.306 0.000 1.419 74 H CB 0.108 29.939 29.762 0.114 0.000 1.460 74 H HN 0.480 nan 8.280 nan 0.000 0.553 75 N N 2.630 120.862 118.700 -0.780 0.000 2.265 75 N HA 0.285 5.026 4.740 0.001 0.000 0.300 75 N C 0.399 175.513 175.510 -0.659 0.000 1.148 75 N CA -0.008 52.672 53.050 -0.615 0.000 0.772 75 N CB 1.990 40.301 38.487 -0.293 0.000 1.434 75 N HN 0.752 nan 8.380 nan 0.000 0.481 76 G N -0.076 108.530 108.800 -0.323 0.000 2.833 76 G HA2 0.011 3.971 3.960 0.001 0.000 0.214 76 G HA3 0.011 3.971 3.960 0.001 0.000 0.214 76 G C -0.120 174.839 174.900 0.099 0.000 1.075 76 G CA 0.053 45.157 45.100 0.006 0.000 0.799 76 G HN 0.566 nan 8.290 nan 0.000 0.541 77 T N 2.928 117.501 114.554 0.032 0.000 2.591 77 T HA -0.006 4.345 4.350 0.001 0.000 0.245 77 T C 0.216 174.957 174.700 0.069 0.000 1.031 77 T CA 0.561 62.681 62.100 0.034 0.000 1.187 77 T CB 0.495 69.360 68.868 -0.005 0.000 1.014 77 T HN 0.161 nan 8.240 nan 0.000 0.488 78 E N 2.034 122.272 120.200 0.064 0.000 2.414 78 E HA 0.249 4.600 4.350 0.001 0.000 0.263 78 E C -0.114 176.494 176.600 0.012 0.000 1.000 78 E CA -0.005 56.434 56.400 0.066 0.000 0.914 78 E CB 0.948 30.671 29.700 0.038 0.000 0.948 78 E HN 0.510 nan 8.360 nan 0.000 0.444 79 L N 1.939 123.155 121.223 -0.012 0.000 2.393 79 L HA 0.476 4.816 4.340 0.001 0.000 0.260 79 L C -0.833 175.981 176.870 -0.094 0.000 1.002 79 L CA -0.299 54.505 54.840 -0.060 0.000 0.818 79 L CB 2.492 44.502 42.059 -0.081 0.000 1.369 79 L HN 0.420 nan 8.230 nan 0.000 0.412 80 T N 4.194 118.678 114.554 -0.117 0.000 3.355 80 T HA 0.406 4.756 4.350 0.001 0.000 0.324 80 T C -1.088 173.490 174.700 -0.203 0.000 0.932 80 T CA -0.366 61.641 62.100 -0.155 0.000 1.032 80 T CB 0.374 69.179 68.868 -0.105 0.000 1.027 80 T HN 0.421 nan 8.240 nan 0.000 0.456 81 L N 5.764 126.805 121.223 -0.304 0.000 2.363 81 L HA 0.488 4.828 4.340 0.001 0.000 0.286 81 L C 0.581 177.134 176.870 -0.529 0.000 1.106 81 L CA -0.792 53.751 54.840 -0.494 0.000 0.859 81 L CB 0.176 41.888 42.059 -0.578 0.000 1.223 81 L HN 0.560 nan 8.230 nan 0.000 0.446 82 R N 2.738 122.980 120.500 -0.429 0.000 2.267 82 R HA 0.532 4.873 4.340 0.001 0.000 0.319 82 R C -1.388 174.738 176.300 -0.289 0.000 1.067 82 R CA -0.231 55.724 56.100 -0.242 0.000 0.936 82 R CB 0.148 30.369 30.300 -0.132 0.000 1.006 82 R HN 0.250 nan 8.270 nan 0.000 0.452 83 Y N 0.317 120.675 120.300 0.097 0.000 2.545 83 Y HA 0.315 4.866 4.550 0.000 0.000 0.348 83 Y C 0.047 176.009 175.900 0.103 0.000 1.002 83 Y CA -1.498 56.680 58.100 0.130 0.000 1.039 83 Y CB 2.413 41.000 38.460 0.212 0.000 1.271 83 Y HN 0.773 nan 8.280 nan 0.000 0.467 84 S N 0.017 115.888 115.700 0.286 0.000 3.900 84 S HA 0.377 4.848 4.470 0.001 0.000 0.248 84 S C 0.265 174.958 174.600 0.155 0.000 1.310 84 S CA 0.537 58.844 58.200 0.178 0.000 0.915 84 S CB -0.841 62.447 63.200 0.147 0.000 1.588 84 S HN 0.974 nan 8.310 nan 0.000 0.472 85 T N -1.176 113.463 114.554 0.140 0.000 3.696 85 T HA 0.310 4.660 4.350 0.001 0.000 0.316 85 T C 0.618 175.337 174.700 0.031 0.000 0.884 85 T CA 0.046 62.178 62.100 0.054 0.000 1.036 85 T CB -0.784 68.062 68.868 -0.037 0.000 1.071 85 T HN 1.529 nan 8.240 nan 0.000 0.676 86 G N 0.124 109.015 108.800 0.153 0.000 2.428 86 G HA2 0.528 4.489 3.960 0.001 0.000 0.304 86 G HA3 0.528 4.489 3.960 0.001 0.000 0.304 86 G C -1.924 173.170 174.900 0.324 0.000 1.303 86 G CA 0.092 45.306 45.100 0.191 0.000 0.825 86 G HN 0.518 nan 8.290 nan 0.000 0.484 87 T N 0.162 114.871 114.554 0.258 0.000 2.886 87 T HA 0.671 5.021 4.350 0.001 0.000 0.292 87 T C -0.412 174.288 174.700 -0.000 0.000 1.012 87 T CA -0.321 61.842 62.100 0.106 0.000 0.982 87 T CB 1.495 70.373 68.868 0.016 0.000 1.018 87 T HN 1.534 nan 8.240 nan 0.000 0.451 88 V N 0.191 119.989 119.914 -0.193 0.000 2.735 88 V HA 0.929 5.049 4.120 0.001 0.000 0.310 88 V C -0.379 175.514 176.094 -0.335 0.000 1.061 88 V CA -0.793 61.268 62.300 -0.397 0.000 0.913 88 V CB 1.970 33.300 31.823 -0.821 0.000 1.005 88 V HN 0.836 nan 8.190 nan 0.000 0.428 89 S N 1.646 117.183 115.700 -0.272 0.000 2.607 89 S HA 1.035 5.505 4.470 0.001 0.000 0.303 89 S C 0.303 174.799 174.600 -0.173 0.000 1.086 89 S CA 0.025 58.113 58.200 -0.186 0.000 0.995 89 S CB 1.790 64.926 63.200 -0.106 0.000 1.084 89 S HN 1.661 nan 8.310 nan 0.000 0.507 90 G N 0.326 109.068 108.800 -0.096 0.000 2.529 90 G HA2 0.624 4.584 3.960 0.001 0.000 0.238 90 G HA3 0.624 4.584 3.960 0.001 0.000 0.238 90 G C -2.092 172.871 174.900 0.106 0.000 1.207 90 G CA -0.638 44.448 45.100 -0.024 0.000 0.928 90 G HN 0.864 nan 8.290 nan 0.000 0.495 91 F N -0.509 119.394 119.950 -0.080 0.000 2.641 91 F HA 0.798 5.326 4.527 0.000 0.000 0.308 91 F C -0.752 174.982 175.800 -0.109 0.000 1.105 91 F CA -1.526 56.430 58.000 -0.074 0.000 0.964 91 F CB 1.162 40.140 39.000 -0.037 0.000 1.294 91 F HN 0.622 nan 8.300 nan 0.000 0.442 92 L N 0.645 121.805 121.223 -0.104 0.000 2.344 92 L HA 0.994 5.335 4.340 0.001 0.000 0.272 92 L C -0.431 176.266 176.870 -0.289 0.000 1.035 92 L CA -0.451 54.222 54.840 -0.278 0.000 0.807 92 L CB 1.847 43.787 42.059 -0.198 0.000 1.237 92 L HN 0.712 nan 8.230 nan 0.000 0.442 93 S N 0.145 115.546 115.700 -0.499 0.000 2.651 93 S HA 0.468 4.938 4.470 0.001 0.000 0.279 93 S C -1.424 172.895 174.600 -0.467 0.000 1.148 93 S CA -0.723 57.199 58.200 -0.463 0.000 0.837 93 S CB 1.944 64.997 63.200 -0.245 0.000 1.138 93 S HN 0.724 nan 8.310 nan 0.000 0.478 94 Q N 1.500 121.131 119.800 -0.281 0.000 2.340 94 Q HA 0.520 4.860 4.340 0.001 0.000 0.268 94 Q C -1.773 174.310 176.000 0.139 0.000 1.031 94 Q CA -0.298 55.476 55.803 -0.049 0.000 0.804 94 Q CB 1.733 30.398 28.738 -0.121 0.000 1.286 94 Q HN 0.753 nan 8.270 nan 0.000 0.448 95 D N 2.278 122.849 120.400 0.284 0.000 2.692 95 D HA 0.339 4.980 4.640 0.001 0.000 0.290 95 D C -0.820 175.538 176.300 0.097 0.000 1.281 95 D CA -0.508 53.629 54.000 0.228 0.000 0.804 95 D CB 1.677 42.686 40.800 0.348 0.000 1.331 95 D HN 0.511 nan 8.370 nan 0.000 0.432 96 I N 1.870 122.477 120.570 0.061 0.000 2.496 96 I HA 0.244 4.415 4.170 0.001 0.000 0.285 96 I C 0.256 176.343 176.117 -0.050 0.000 1.080 96 I CA -0.024 61.283 61.300 0.013 0.000 1.404 96 I CB 0.673 38.691 38.000 0.030 0.000 1.403 96 I HN 0.163 nan 8.210 nan 0.000 0.539 97 I N 5.383 125.909 120.570 -0.074 0.000 2.404 97 I HA 0.214 4.384 4.170 0.001 0.000 0.293 97 I C 0.052 176.142 176.117 -0.045 0.000 0.992 97 I CA -0.511 60.725 61.300 -0.107 0.000 1.149 97 I CB 2.069 39.970 38.000 -0.166 0.000 1.315 97 I HN 0.569 nan 8.210 nan 0.000 0.446 98 T N 4.017 118.556 114.554 -0.025 0.000 2.743 98 T HA 0.520 4.870 4.350 0.001 0.000 0.293 98 T C -0.290 174.419 174.700 0.014 0.000 0.945 98 T CA -0.691 61.408 62.100 -0.002 0.000 1.030 98 T CB 1.021 69.892 68.868 0.005 0.000 0.912 98 T HN 0.191 nan 8.240 nan 0.000 0.483 99 V N 3.616 123.545 119.914 0.024 0.000 2.417 99 V HA 0.712 4.832 4.120 0.001 0.000 0.291 99 V C 1.357 177.471 176.094 0.032 0.000 1.024 99 V CA 0.203 62.536 62.300 0.054 0.000 0.861 99 V CB 0.312 32.179 31.823 0.074 0.000 0.985 99 V HN 1.309 nan 8.190 nan 0.000 0.436 100 G N 5.035 113.855 108.800 0.033 0.000 2.677 100 G HA2 -0.256 3.704 3.960 0.001 0.000 0.321 100 G HA3 -0.256 3.704 3.960 0.001 0.000 0.321 100 G C 0.998 175.906 174.900 0.015 0.000 1.181 100 G CA 0.786 45.894 45.100 0.013 0.000 0.965 100 G HN 1.482 nan 8.290 nan 0.000 0.548 101 G N 0.036 108.843 108.800 0.012 0.000 2.848 101 G HA2 0.553 4.514 3.960 0.001 0.000 0.213 101 G HA3 0.553 4.514 3.960 0.001 0.000 0.213 101 G C 0.864 175.769 174.900 0.009 0.000 1.101 101 G CA 0.561 45.667 45.100 0.011 0.000 0.778 101 G HN 0.905 nan 8.290 nan 0.000 0.536 102 I N 0.863 121.437 120.570 0.008 0.000 2.945 102 I HA 0.381 4.551 4.170 0.001 0.000 0.292 102 I C -0.041 176.077 176.117 0.001 0.000 1.093 102 I CA -0.161 61.139 61.300 0.002 0.000 1.336 102 I CB 1.329 39.327 38.000 -0.003 0.000 1.435 102 I HN -0.248 nan 8.210 nan 0.000 0.593 103 T N 3.503 118.054 114.554 -0.004 0.000 2.848 103 T HA 0.618 4.968 4.350 0.001 0.000 0.285 103 T C -0.530 174.163 174.700 -0.011 0.000 0.995 103 T CA -0.419 61.678 62.100 -0.005 0.000 0.970 103 T CB 1.807 70.676 68.868 0.001 0.000 0.976 103 T HN 0.333 nan 8.240 nan 0.000 0.441 104 V N 2.263 122.170 119.914 -0.012 0.000 2.962 104 V HA 0.619 4.739 4.120 0.001 0.000 0.313 104 V C -0.062 176.028 176.094 -0.007 0.000 1.099 104 V CA -0.937 61.354 62.300 -0.014 0.000 0.971 104 V CB 2.485 34.296 31.823 -0.018 0.000 1.028 104 V HN 0.873 nan 8.190 nan 0.000 0.430 105 T N 3.288 117.843 114.554 0.002 0.000 2.771 105 T HA 0.689 5.039 4.350 0.001 0.000 0.281 105 T C -0.726 173.988 174.700 0.023 0.000 0.982 105 T CA -0.315 61.795 62.100 0.016 0.000 0.978 105 T CB 1.276 70.154 68.868 0.016 0.000 0.930 105 T HN 0.710 nan 8.240 nan 0.000 0.447 106 Q N 2.812 122.643 119.800 0.052 0.000 2.426 106 Q HA 0.522 4.862 4.340 0.001 0.000 0.278 106 Q C -1.641 174.464 176.000 0.175 0.000 1.007 106 Q CA -0.491 55.356 55.803 0.073 0.000 0.850 106 Q CB 1.664 30.422 28.738 0.034 0.000 1.427 106 Q HN 0.637 nan 8.270 nan 0.000 0.391 107 M N 4.463 124.132 119.600 0.115 0.000 2.146 107 M HA 0.535 5.016 4.480 0.001 0.000 0.357 107 M C -0.905 175.496 176.300 0.169 0.000 1.261 107 M CA -0.183 55.170 55.300 0.089 0.000 1.106 107 M CB 0.364 32.959 32.600 -0.009 0.000 1.612 107 M HN 0.631 nan 8.290 nan 0.000 0.470 108 F N 0.900 120.799 119.950 -0.085 0.000 2.782 108 F HA 1.040 5.568 4.527 0.000 0.000 0.366 108 F C 0.041 175.780 175.800 -0.103 0.000 1.171 108 F CA -1.249 56.699 58.000 -0.087 0.000 1.064 108 F CB 0.717 39.631 39.000 -0.143 0.000 1.449 108 F HN 0.450 nan 8.300 nan 0.000 0.520 109 G N -0.323 108.427 108.800 -0.083 0.000 2.481 109 G HA2 0.559 4.520 3.960 0.001 0.000 0.315 109 G HA3 0.559 4.520 3.960 0.001 0.000 0.315 109 G C -2.057 172.684 174.900 -0.264 0.000 1.231 109 G CA -0.789 44.138 45.100 -0.287 0.000 0.968 109 G HN 0.656 nan 8.290 nan 0.000 0.482 110 E N 0.388 120.235 120.200 -0.587 0.000 2.113 110 E HA 0.363 4.713 4.350 0.001 0.000 0.273 110 E C -0.440 175.905 176.600 -0.426 0.000 0.924 110 E CA -0.481 55.650 56.400 -0.448 0.000 0.764 110 E CB 2.309 31.570 29.700 -0.732 0.000 1.104 110 E HN 0.189 nan 8.360 nan 0.000 0.406 111 V N 3.290 123.084 119.914 -0.199 0.000 2.555 111 V HA 0.050 4.170 4.120 0.001 0.000 0.286 111 V C 0.990 177.010 176.094 -0.123 0.000 1.044 111 V CA 0.692 62.848 62.300 -0.240 0.000 1.026 111 V CB 1.269 32.894 31.823 -0.329 0.000 0.981 111 V HN 0.928 nan 8.190 nan 0.000 0.480 112 T N 0.754 115.263 114.554 -0.075 0.000 3.058 112 T HA 0.365 4.716 4.350 0.001 0.000 0.278 112 T C 0.122 174.774 174.700 -0.079 0.000 0.974 112 T CA -0.290 61.823 62.100 0.021 0.000 0.893 112 T CB 0.127 69.117 68.868 0.203 0.000 1.138 112 T HN 0.617 nan 8.240 nan 0.000 0.529 113 E N 1.238 121.277 120.200 -0.269 0.000 2.241 113 E HA 0.595 4.945 4.350 0.001 0.000 0.263 113 E C -1.537 174.648 176.600 -0.692 0.000 0.882 113 E CA -0.387 55.690 56.400 -0.538 0.000 0.769 113 E CB 2.400 31.978 29.700 -0.204 0.000 1.185 113 E HN 0.207 nan 8.360 nan 0.000 0.415 114 M N 5.025 124.027 119.600 -0.997 0.000 2.134 114 M HA 0.291 4.772 4.480 0.001 0.000 0.249 114 M C -2.777 173.349 176.300 -0.289 0.000 0.955 114 M CA -1.835 53.137 55.300 -0.547 0.000 1.037 114 M CB 1.698 34.021 32.600 -0.463 0.000 2.110 114 M HN 0.184 nan 8.290 nan 0.000 0.449 115 P HA 0.208 nan 4.420 nan 0.000 0.276 115 P C 0.184 177.547 177.300 0.105 0.000 1.230 115 P CA 0.093 63.230 63.100 0.062 0.000 0.776 115 P CB 1.351 33.102 31.700 0.085 0.000 0.888 116 A N 5.277 128.146 122.820 0.083 0.000 1.869 116 A HA -0.136 4.185 4.320 0.001 0.000 0.218 116 A C 1.250 178.854 177.584 0.033 0.000 1.203 116 A CA 1.315 53.387 52.037 0.058 0.000 0.638 116 A CB -1.005 18.034 19.000 0.065 0.000 0.831 116 A HN 0.532 nan 8.150 nan 0.000 0.450 117 L N 0.736 121.975 121.223 0.025 0.000 2.325 117 L HA 0.252 4.592 4.340 0.001 0.000 0.284 117 L C -1.601 175.246 176.870 -0.039 0.000 1.089 117 L CA -1.185 53.646 54.840 -0.015 0.000 0.836 117 L CB 0.909 42.970 42.059 0.004 0.000 1.184 117 L HN 0.257 nan 8.230 nan 0.000 0.444 118 P HA 0.070 nan 4.420 nan 0.000 0.286 118 P C 1.132 178.279 177.300 -0.254 0.000 1.269 118 P CA 0.186 63.134 63.100 -0.254 0.000 0.908 118 P CB 0.476 31.959 31.700 -0.363 0.000 1.395 119 F N -0.480 119.445 119.950 -0.042 0.000 2.699 119 F HA 0.081 4.608 4.527 0.001 0.000 0.298 119 F C 2.443 178.146 175.800 -0.162 0.000 1.154 119 F CA 0.779 58.725 58.000 -0.091 0.000 1.457 119 F CB -0.665 38.303 39.000 -0.054 0.000 1.106 119 F HN -0.178 nan 8.300 nan 0.000 0.585 120 M N -0.541 119.062 119.600 0.005 0.000 2.213 120 M HA -0.140 4.340 4.480 0.001 0.000 0.263 120 M C 1.914 178.242 176.300 0.046 0.000 1.062 120 M CA 1.569 56.881 55.300 0.019 0.000 1.105 120 M CB -0.834 31.803 32.600 0.061 0.000 1.385 120 M HN 0.184 nan 8.290 nan 0.000 0.417 121 L N -0.399 120.816 121.223 -0.013 0.000 2.478 121 L HA 0.080 4.420 4.340 0.001 0.000 0.223 121 L C 1.145 177.954 176.870 -0.103 0.000 1.140 121 L CA 0.017 54.834 54.840 -0.038 0.000 0.842 121 L CB -0.814 41.217 42.059 -0.047 0.000 0.953 121 L HN 0.066 nan 8.230 nan 0.000 0.452 122 A N 0.013 122.734 122.820 -0.166 0.000 2.454 122 A HA 0.107 4.428 4.320 0.001 0.000 0.260 122 A C 1.162 178.466 177.584 -0.465 0.000 1.106 122 A CA -0.229 51.488 52.037 -0.534 0.000 0.780 122 A CB 0.148 18.502 19.000 -1.076 0.000 1.044 122 A HN 0.173 nan 8.150 nan 0.000 0.498 123 E N 1.451 121.371 120.200 -0.467 0.000 2.502 123 E HA 0.034 4.384 4.350 0.001 0.000 0.194 123 E C -0.187 175.974 176.600 -0.732 0.000 1.062 123 E CA 0.350 56.419 56.400 -0.551 0.000 0.867 123 E CB -0.159 29.132 29.700 -0.682 0.000 0.888 123 E HN 0.725 nan 8.360 nan 0.000 0.510 124 F N -1.457 118.108 119.950 -0.643 0.000 2.497 124 F HA 0.463 4.991 4.527 0.001 0.000 0.331 124 F C 0.822 176.292 175.800 -0.550 0.000 1.060 124 F CA -1.073 56.538 58.000 -0.647 0.000 0.989 124 F CB 0.820 39.560 39.000 -0.433 0.000 1.245 124 F HN -0.383 nan 8.300 nan 0.000 0.486 125 D N 0.110 120.391 120.400 -0.198 0.000 2.338 125 D HA 0.279 4.919 4.640 0.001 0.000 0.208 125 D C 0.724 176.995 176.300 -0.049 0.000 0.997 125 D CA 0.811 54.716 54.000 -0.158 0.000 0.880 125 D CB 0.823 41.642 40.800 0.032 0.000 0.980 125 D HN 0.771 nan 8.370 nan 0.000 0.509 126 G N 0.038 108.735 108.800 -0.171 0.000 2.721 126 G HA2 0.519 4.479 3.960 0.001 0.000 0.296 126 G HA3 0.519 4.479 3.960 0.001 0.000 0.296 126 G C -1.450 172.911 174.900 -0.899 0.000 1.383 126 G CA -0.407 44.242 45.100 -0.753 0.000 0.788 126 G HN 0.065 nan 8.290 nan 0.000 0.500 127 V N -2.095 117.005 119.914 -1.357 0.000 2.769 127 V HA 0.854 4.974 4.120 0.001 0.000 0.312 127 V C -0.903 174.840 176.094 -0.586 0.000 1.061 127 V CA -0.979 60.812 62.300 -0.849 0.000 0.931 127 V CB 1.726 33.159 31.823 -0.650 0.000 1.010 127 V HN 0.674 nan 8.190 nan 0.000 0.433 128 V N 4.574 124.195 119.914 -0.489 0.000 2.328 128 V HA 0.671 4.791 4.120 0.001 0.000 0.278 128 V C 1.130 177.128 176.094 -0.160 0.000 1.021 128 V CA 0.349 62.456 62.300 -0.322 0.000 0.838 128 V CB 0.989 32.549 31.823 -0.439 0.000 0.999 128 V HN 1.283 nan 8.190 nan 0.000 0.447 129 G N 4.752 113.524 108.800 -0.048 0.000 2.491 129 G HA2 0.382 4.342 3.960 0.001 0.000 0.242 129 G HA3 0.382 4.342 3.960 0.001 0.000 0.242 129 G C 0.385 175.295 174.900 0.016 0.000 1.266 129 G CA -0.311 44.806 45.100 0.028 0.000 0.844 129 G HN 0.544 nan 8.290 nan 0.000 0.571 130 M N 1.964 121.571 119.600 0.012 0.000 2.416 130 M HA 0.207 4.688 4.480 0.001 0.000 0.337 130 M C 1.296 177.701 176.300 0.174 0.000 1.074 130 M CA -0.727 54.536 55.300 -0.061 0.000 0.968 130 M CB 0.381 32.810 32.600 -0.285 0.000 1.472 130 M HN 0.596 nan 8.290 nan 0.000 0.539 131 G N 0.149 109.083 108.800 0.224 0.000 2.583 131 G HA2 0.326 4.286 3.960 0.001 0.000 0.275 131 G HA3 0.326 4.286 3.960 0.001 0.000 0.275 131 G C -0.612 174.436 174.900 0.246 0.000 1.342 131 G CA -0.347 44.961 45.100 0.346 0.000 1.030 131 G HN 0.184 nan 8.290 nan 0.000 0.520 132 F N -1.418 118.541 119.950 0.015 0.000 2.380 132 F HA 0.370 4.897 4.527 0.001 0.000 0.321 132 F C 1.605 177.412 175.800 0.011 0.000 1.103 132 F CA -0.448 57.532 58.000 -0.034 0.000 1.067 132 F CB 1.592 40.481 39.000 -0.186 0.000 1.265 132 F HN 0.261 nan 8.300 nan 0.000 0.517 133 I N 0.893 121.566 120.570 0.172 0.000 2.202 133 I HA -0.237 3.934 4.170 0.001 0.000 0.242 133 I C 1.981 178.157 176.117 0.099 0.000 1.091 133 I CA 1.048 62.414 61.300 0.109 0.000 1.368 133 I CB -0.167 37.878 38.000 0.075 0.000 1.058 133 I HN 0.651 nan 8.210 nan 0.000 0.410 134 E N 0.516 120.776 120.200 0.100 0.000 2.110 134 E HA -0.361 3.990 4.350 0.001 0.000 0.225 134 E C 1.818 178.446 176.600 0.047 0.000 1.063 134 E CA 1.590 58.021 56.400 0.052 0.000 0.906 134 E CB -1.125 28.585 29.700 0.017 0.000 0.795 134 E HN 0.554 nan 8.360 nan 0.000 0.479 135 Q N 0.596 120.434 119.800 0.062 0.000 2.522 135 Q HA 0.010 4.350 4.340 0.001 0.000 0.216 135 Q C 0.322 176.362 176.000 0.067 0.000 0.986 135 Q CA 0.867 56.708 55.803 0.064 0.000 0.901 135 Q CB -0.501 28.294 28.738 0.095 0.000 0.954 135 Q HN 0.310 nan 8.270 nan 0.000 0.502 136 A N 1.077 123.938 122.820 0.067 0.000 2.396 136 A HA 0.286 4.606 4.320 0.001 0.000 0.279 136 A C 0.124 177.727 177.584 0.031 0.000 1.165 136 A CA -0.337 51.737 52.037 0.061 0.000 0.824 136 A CB -0.084 18.951 19.000 0.059 0.000 1.100 136 A HN 0.239 nan 8.150 nan 0.000 0.516 137 I N 2.299 122.878 120.570 0.015 0.000 2.618 137 I HA 0.213 4.384 4.170 0.001 0.000 0.284 137 I C 1.484 177.595 176.117 -0.010 0.000 1.146 137 I CA 1.396 62.687 61.300 -0.015 0.000 1.425 137 I CB 0.466 38.434 38.000 -0.053 0.000 1.383 137 I HN 1.019 nan 8.210 nan 0.000 0.562 138 G N 5.249 114.041 108.800 -0.013 0.000 2.147 138 G HA2 -0.346 3.614 3.960 0.001 0.000 0.244 138 G HA3 -0.346 3.614 3.960 0.001 0.000 0.244 138 G C 0.841 175.739 174.900 -0.003 0.000 1.005 138 G CA 0.351 45.443 45.100 -0.013 0.000 0.713 138 G HN 0.801 nan 8.290 nan 0.000 0.515 139 R N -2.379 118.125 120.500 0.006 0.000 3.826 139 R HA -0.210 4.130 4.340 0.001 0.000 0.295 139 R C 0.624 176.932 176.300 0.014 0.000 1.200 139 R CA 1.443 57.550 56.100 0.012 0.000 0.818 139 R CB -2.354 27.950 30.300 0.006 0.000 1.216 139 R HN 1.370 nan 8.270 nan 0.000 0.513 140 V N 0.603 120.526 119.914 0.015 0.000 2.461 140 V HA 0.294 4.415 4.120 0.001 0.000 0.275 140 V C 0.957 177.067 176.094 0.026 0.000 1.047 140 V CA -0.117 62.191 62.300 0.014 0.000 0.955 140 V CB 1.268 33.097 31.823 0.010 0.000 0.988 140 V HN 0.349 nan 8.190 nan 0.000 0.471 141 T N 5.423 119.991 114.554 0.022 0.000 2.792 141 T HA 0.159 4.509 4.350 0.001 0.000 0.286 141 T C -1.803 172.919 174.700 0.036 0.000 0.970 141 T CA -0.692 61.425 62.100 0.028 0.000 1.187 141 T CB 0.037 68.915 68.868 0.017 0.000 0.915 141 T HN 0.688 nan 8.240 nan 0.000 0.529 142 P HA 0.162 nan 4.420 nan 0.000 0.272 142 P C 1.201 178.533 177.300 0.053 0.000 1.230 142 P CA -0.675 62.461 63.100 0.059 0.000 0.788 142 P CB 1.064 32.811 31.700 0.079 0.000 0.949 143 I N 0.882 121.484 120.570 0.053 0.000 2.151 143 I HA -0.289 3.881 4.170 0.001 0.000 0.243 143 I C 2.172 178.326 176.117 0.061 0.000 1.080 143 I CA 1.536 62.861 61.300 0.042 0.000 1.339 143 I CB -0.255 37.767 38.000 0.037 0.000 1.039 143 I HN 0.226 nan 8.210 nan 0.000 0.409 144 F N 1.464 121.387 119.950 -0.045 0.000 2.186 144 F HA -0.275 4.252 4.527 0.001 0.000 0.299 144 F C 1.956 177.754 175.800 -0.004 0.000 1.090 144 F CA 1.890 59.869 58.000 -0.035 0.000 1.307 144 F CB -0.140 38.837 39.000 -0.037 0.000 1.019 144 F HN 0.142 nan 8.300 nan 0.000 0.489 145 D N -0.153 120.286 120.400 0.065 0.000 2.117 145 D HA -0.197 4.443 4.640 0.001 0.000 0.197 145 D C 1.823 178.075 176.300 -0.080 0.000 0.987 145 D CA 1.497 55.490 54.000 -0.011 0.000 0.829 145 D CB -0.417 40.393 40.800 0.016 0.000 0.961 145 D HN 0.361 nan 8.370 nan 0.000 0.460 146 N N -0.525 118.138 118.700 -0.061 0.000 2.216 146 N HA -0.012 4.728 4.740 0.001 0.000 0.183 146 N C 1.740 177.182 175.510 -0.112 0.000 1.017 146 N CA 0.263 53.271 53.050 -0.069 0.000 0.861 146 N CB 0.153 38.618 38.487 -0.037 0.000 0.986 146 N HN 0.088 nan 8.380 nan 0.000 0.428 147 I N 0.359 120.828 120.570 -0.169 0.000 2.208 147 I HA -0.239 3.932 4.170 0.001 0.000 0.245 147 I C 1.750 177.728 176.117 -0.231 0.000 1.097 147 I CA 0.821 62.004 61.300 -0.194 0.000 1.363 147 I CB -0.046 37.805 38.000 -0.249 0.000 1.051 147 I HN 0.219 nan 8.210 nan 0.000 0.413 148 I N 0.374 120.739 120.570 -0.340 0.000 3.059 148 I HA -0.121 4.049 4.170 0.001 0.000 0.270 148 I C 2.374 178.407 176.117 -0.139 0.000 1.238 148 I CA 1.079 62.219 61.300 -0.266 0.000 1.478 148 I CB -0.512 37.262 38.000 -0.377 0.000 1.097 148 I HN 0.029 nan 8.210 nan 0.000 0.455 149 S N -0.410 115.225 115.700 -0.108 0.000 2.469 149 S HA -0.219 4.251 4.470 0.001 0.000 0.238 149 S C 1.772 176.340 174.600 -0.053 0.000 0.998 149 S CA 0.855 59.018 58.200 -0.062 0.000 0.957 149 S CB -0.303 62.870 63.200 -0.045 0.000 0.764 149 S HN 0.590 nan 8.310 nan 0.000 0.514 150 Q N 0.635 120.397 119.800 -0.064 0.000 2.360 150 Q HA 0.219 4.559 4.340 0.001 0.000 0.202 150 Q C 0.820 176.795 176.000 -0.042 0.000 0.915 150 Q CA 0.120 55.895 55.803 -0.046 0.000 0.943 150 Q CB -0.083 28.628 28.738 -0.046 0.000 1.064 150 Q HN 0.545 nan 8.270 nan 0.000 0.511 151 G N 0.733 109.502 108.800 -0.052 0.000 2.371 151 G HA2 -0.248 3.712 3.960 0.001 0.000 0.299 151 G HA3 -0.248 3.712 3.960 0.001 0.000 0.299 151 G C 0.312 175.194 174.900 -0.030 0.000 1.014 151 G CA 0.560 45.636 45.100 -0.039 0.000 1.097 151 G HN 0.351 nan 8.290 nan 0.000 0.512 152 V N 0.229 120.119 119.914 -0.041 0.000 2.743 152 V HA 0.304 4.424 4.120 0.001 0.000 0.237 152 V C 1.825 177.910 176.094 -0.014 0.000 1.113 152 V CA 0.915 63.200 62.300 -0.025 0.000 1.141 152 V CB -0.088 31.716 31.823 -0.031 0.000 0.873 152 V HN 0.466 nan 8.190 nan 0.000 0.486 153 L N 1.914 123.123 121.223 -0.024 0.000 2.514 153 L HA 0.111 4.451 4.340 0.001 0.000 0.280 153 L C 0.362 177.245 176.870 0.021 0.000 1.223 153 L CA 0.679 55.526 54.840 0.011 0.000 0.864 153 L CB -0.070 42.001 42.059 0.020 0.000 1.118 153 L HN 0.118 nan 8.230 nan 0.000 0.494 154 K N 4.335 124.760 120.400 0.041 0.000 2.682 154 K HA 0.458 4.778 4.320 0.001 0.000 0.189 154 K C -0.996 175.638 176.600 0.057 0.000 1.062 154 K CA -0.110 56.200 56.287 0.037 0.000 0.997 154 K CB 0.936 33.453 32.500 0.028 0.000 1.405 154 K HN 0.616 nan 8.250 nan 0.000 0.588 155 E N 0.688 120.931 120.200 0.072 0.000 3.745 155 E HA -0.056 4.294 4.350 0.001 0.000 0.349 155 E C -1.700 174.988 176.600 0.146 0.000 1.106 155 E CA -0.201 56.255 56.400 0.094 0.000 0.879 155 E CB 0.847 30.608 29.700 0.102 0.000 1.186 155 E HN 0.144 nan 8.360 nan 0.000 0.519 156 D N 2.974 123.464 120.400 0.150 0.000 3.085 156 D HA 0.238 4.878 4.640 0.001 0.000 0.243 156 D C -1.136 175.370 176.300 0.345 0.000 1.232 156 D CA 0.295 54.442 54.000 0.245 0.000 0.913 156 D CB 0.327 41.224 40.800 0.162 0.000 1.108 156 D HN 0.102 nan 8.370 nan 0.000 0.468 157 V N 1.588 121.718 119.914 0.360 0.000 3.049 157 V HA 0.754 4.875 4.120 0.001 0.000 0.309 157 V C -1.597 174.586 176.094 0.149 0.000 1.148 157 V CA -0.901 61.469 62.300 0.117 0.000 0.990 157 V CB 1.896 33.735 31.823 0.028 0.000 1.039 157 V HN 0.111 nan 8.190 nan 0.000 0.430 158 F N 2.545 122.443 119.950 -0.088 0.000 2.599 158 F HA 0.962 5.490 4.527 0.000 0.000 0.311 158 F C -0.376 175.441 175.800 0.028 0.000 1.076 158 F CA -0.477 57.489 58.000 -0.057 0.000 0.937 158 F CB 1.779 40.647 39.000 -0.220 0.000 1.282 158 F HN 0.575 nan 8.300 nan 0.000 0.460 159 S N 0.635 116.467 115.700 0.219 0.000 2.618 159 S HA 0.796 5.266 4.470 0.001 0.000 0.277 159 S C -1.625 172.979 174.600 0.007 0.000 1.138 159 S CA -0.814 57.463 58.200 0.129 0.000 0.844 159 S CB 1.962 65.175 63.200 0.021 0.000 1.127 159 S HN 0.640 nan 8.310 nan 0.000 0.474 160 F N 1.006 120.745 119.950 -0.351 0.000 2.522 160 F HA 0.673 5.201 4.527 0.001 0.000 0.324 160 F C -0.902 174.628 175.800 -0.450 0.000 1.077 160 F CA -0.715 57.092 58.000 -0.322 0.000 0.944 160 F CB 1.963 40.770 39.000 -0.322 0.000 1.175 160 F HN 0.761 nan 8.300 nan 0.000 0.468 161 Y N 3.477 123.602 120.300 -0.292 0.000 2.354 161 Y HA 0.486 5.036 4.550 0.001 0.000 0.330 161 Y C -2.227 173.705 175.900 0.053 0.000 1.011 161 Y CA -1.674 56.316 58.100 -0.185 0.000 1.099 161 Y CB 0.759 39.158 38.460 -0.102 0.000 1.179 161 Y HN 0.419 nan 8.280 nan 0.000 0.442 162 Y N 5.376 125.317 120.300 -0.598 0.000 2.376 162 Y HA 0.327 4.877 4.550 0.000 0.000 0.326 162 Y C 0.245 175.822 175.900 -0.539 0.000 0.970 162 Y CA -1.491 56.199 58.100 -0.684 0.000 1.248 162 Y CB 1.303 39.258 38.460 -0.842 0.000 1.117 162 Y HN 0.731 nan 8.280 nan 0.000 0.476 163 N N 2.978 121.464 118.700 -0.356 0.000 2.503 163 N HA 0.215 4.956 4.740 0.001 0.000 0.267 163 N C -0.145 175.406 175.510 0.069 0.000 1.214 163 N CA -0.718 52.217 53.050 -0.193 0.000 0.959 163 N CB 0.819 39.186 38.487 -0.200 0.000 1.142 163 N HN 0.489 nan 8.380 nan 0.000 0.455 164 R N 1.294 121.837 120.500 0.072 0.000 2.531 164 R HA 0.175 4.515 4.340 0.001 0.000 0.273 164 R C -0.488 175.850 176.300 0.064 0.000 1.070 164 R CA -0.522 55.639 56.100 0.102 0.000 1.112 164 R CB 0.445 30.797 30.300 0.088 0.000 1.049 164 R HN 0.647 nan 8.270 nan 0.000 0.508 165 D N -0.381 120.047 120.400 0.047 0.000 2.506 165 D HA 0.676 5.317 4.640 0.001 0.000 0.254 165 D C -0.339 175.968 176.300 0.011 0.000 1.089 165 D CA -0.695 53.306 54.000 0.003 0.000 1.050 165 D CB 1.473 42.238 40.800 -0.058 0.000 1.221 165 D HN 0.716 nan 8.370 nan 0.000 0.589 172 L N 1.968 123.232 121.223 0.068 0.000 2.056 172 L HA -0.034 4.307 4.340 0.001 0.000 0.237 172 L C 2.589 179.455 176.870 -0.007 0.000 1.106 172 L CA 3.791 58.664 54.840 0.056 0.000 0.829 172 L CB -1.453 40.677 42.059 0.117 0.000 0.924 172 L HN 1.773 nan 8.230 nan 0.000 0.447 173 G N -3.460 105.319 108.800 -0.035 0.000 2.579 173 G HA2 -0.078 3.882 3.960 0.001 0.000 0.222 173 G HA3 -0.078 3.882 3.960 0.001 0.000 0.222 173 G C 0.617 175.472 174.900 -0.076 0.000 1.201 173 G CA 0.150 45.209 45.100 -0.068 0.000 0.710 173 G HN 1.329 nan 8.290 nan 0.000 0.516 174 G N -1.269 107.479 108.800 -0.088 0.000 2.356 174 G HA2 0.667 4.627 3.960 0.001 0.000 0.294 174 G HA3 0.667 4.627 3.960 0.001 0.000 0.294 174 G C -1.750 173.133 174.900 -0.029 0.000 1.423 174 G CA 0.741 45.748 45.100 -0.155 0.000 0.806 174 G HN 0.965 nan 8.290 nan 0.000 0.527 175 Q N -0.379 119.428 119.800 0.010 0.000 2.327 175 Q HA 0.537 4.877 4.340 0.001 0.000 0.265 175 Q C -1.769 174.147 176.000 -0.141 0.000 0.993 175 Q CA -0.625 55.197 55.803 0.031 0.000 0.885 175 Q CB 2.377 31.261 28.738 0.243 0.000 1.379 175 Q HN 0.573 nan 8.270 nan 0.000 0.408 176 I N 2.584 122.965 120.570 -0.316 0.000 2.530 176 I HA 0.524 4.694 4.170 0.001 0.000 0.297 176 I C -0.619 175.339 176.117 -0.264 0.000 1.011 176 I CA -1.035 59.943 61.300 -0.537 0.000 1.107 176 I CB 2.190 39.629 38.000 -0.935 0.000 1.285 176 I HN 0.299 nan 8.210 nan 0.000 0.436 177 V N 6.625 126.460 119.914 -0.131 0.000 2.444 177 V HA 0.414 4.534 4.120 0.001 0.000 0.294 177 V C -0.218 175.927 176.094 0.084 0.000 1.022 177 V CA -0.637 61.669 62.300 0.010 0.000 0.850 177 V CB 1.625 33.515 31.823 0.111 0.000 0.992 177 V HN 0.440 nan 8.190 nan 0.000 0.426 178 L N 4.337 125.621 121.223 0.101 0.000 2.265 178 L HA 0.720 5.061 4.340 0.001 0.000 0.288 178 L C 1.127 178.153 176.870 0.260 0.000 1.058 178 L CA 0.156 55.147 54.840 0.251 0.000 0.809 178 L CB 1.060 43.236 42.059 0.195 0.000 1.179 178 L HN 0.974 nan 8.230 nan 0.000 0.429 179 G N 1.883 110.892 108.800 0.349 0.000 2.164 179 G HA2 0.161 4.122 3.960 0.001 0.000 0.212 179 G HA3 0.161 4.122 3.960 0.001 0.000 0.212 179 G C 0.200 175.208 174.900 0.180 0.000 1.031 179 G CA -0.105 45.144 45.100 0.248 0.000 0.730 179 G HN 1.312 nan 8.290 nan 0.000 0.501 180 G N -1.792 107.117 108.800 0.181 0.000 2.350 180 G HA2 0.724 4.684 3.960 0.001 0.000 0.282 180 G HA3 0.724 4.684 3.960 0.001 0.000 0.282 180 G C -0.332 174.688 174.900 0.201 0.000 1.314 180 G CA 0.685 45.882 45.100 0.162 0.000 0.915 180 G HN 2.123 nan 8.290 nan 0.000 0.499 181 S N -1.119 114.730 115.700 0.249 0.000 2.667 181 S HA 0.740 5.211 4.470 0.001 0.000 0.292 181 S C -1.730 173.052 174.600 0.304 0.000 1.126 181 S CA -0.411 58.009 58.200 0.367 0.000 0.881 181 S CB 2.573 66.071 63.200 0.497 0.000 1.132 181 S HN 0.984 nan 8.310 nan 0.000 0.492 182 D N 0.573 121.177 120.400 0.340 0.000 2.453 182 D HA 0.521 5.161 4.640 0.001 0.000 0.238 182 D C -2.068 174.230 176.300 -0.004 0.000 1.088 182 D CA -2.354 51.735 54.000 0.149 0.000 0.854 182 D CB 1.657 42.559 40.800 0.170 0.000 1.076 182 D HN 0.134 nan 8.370 nan 0.000 0.533 183 P HA -0.122 nan 4.420 nan 0.000 0.222 183 P C 1.182 178.132 177.300 -0.583 0.000 1.147 183 P CA 0.725 63.480 63.100 -0.576 0.000 0.790 183 P CB 0.297 31.735 31.700 -0.437 0.000 0.780 184 Q N -1.191 118.340 119.800 -0.448 0.000 2.368 184 Q HA -0.168 4.173 4.340 0.001 0.000 0.210 184 Q C 0.960 176.602 176.000 -0.598 0.000 0.982 184 Q CA 1.436 56.926 55.803 -0.521 0.000 0.884 184 Q CB -0.972 27.424 28.738 -0.570 0.000 0.933 184 Q HN 0.622 nan 8.270 nan 0.000 0.460 185 H N -1.405 117.485 119.070 -0.299 0.000 2.505 185 H HA 0.168 4.724 4.556 0.001 0.000 0.286 185 H C -0.665 174.543 175.328 -0.200 0.000 1.072 185 H CA -0.483 55.351 56.048 -0.356 0.000 1.141 185 H CB 0.269 29.689 29.762 -0.570 0.000 1.550 185 H HN 0.163 nan 8.280 nan 0.000 0.547 186 Y N -2.495 117.590 120.300 -0.359 0.000 2.609 186 Y HA 0.472 5.023 4.550 0.000 0.000 0.336 186 Y C -1.243 174.482 175.900 -0.291 0.000 1.129 186 Y CA -1.696 56.193 58.100 -0.352 0.000 1.040 186 Y CB 1.299 39.382 38.460 -0.629 0.000 1.310 186 Y HN -0.220 nan 8.280 nan 0.000 0.460 187 E N 1.825 122.019 120.200 -0.010 0.000 2.167 187 E HA 0.560 4.911 4.350 0.001 0.000 0.247 187 E C 0.397 176.960 176.600 -0.061 0.000 0.961 187 E CA 0.737 57.090 56.400 -0.079 0.000 0.797 187 E CB 0.353 30.030 29.700 -0.038 0.000 1.182 187 E HN 1.150 nan 8.360 nan 0.000 0.437 188 G N 3.735 112.458 108.800 -0.129 0.000 2.594 188 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 188 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 188 G C -0.749 174.089 174.900 -0.103 0.000 1.163 188 G CA -0.512 44.523 45.100 -0.109 0.000 1.074 188 G HN 0.499 nan 8.290 nan 0.000 0.589 189 N N -0.347 118.249 118.700 -0.173 0.000 2.461 189 N HA 0.559 5.300 4.740 0.001 0.000 0.284 189 N C -0.597 174.726 175.510 -0.312 0.000 1.049 189 N CA -0.596 52.353 53.050 -0.169 0.000 0.889 189 N CB 1.362 39.836 38.487 -0.023 0.000 1.365 189 N HN 0.450 nan 8.380 nan 0.000 0.499 190 F N 2.584 122.435 119.950 -0.165 0.000 2.417 190 F HA -0.158 4.370 4.527 0.000 0.000 0.412 190 F C 0.639 176.295 175.800 -0.240 0.000 0.964 190 F CA 0.725 58.508 58.000 -0.361 0.000 1.081 190 F CB 0.073 38.735 39.000 -0.563 0.000 0.909 190 F HN 0.388 nan 8.300 nan 0.000 0.522 191 H N 3.826 122.916 119.070 0.034 0.000 2.481 191 H HA 0.300 4.856 4.556 0.000 0.000 0.333 191 H C -0.741 174.611 175.328 0.039 0.000 1.066 191 H CA -1.095 55.025 56.048 0.121 0.000 1.209 191 H CB 0.667 30.521 29.762 0.154 0.000 1.445 191 H HN 0.346 nan 8.280 nan 0.000 0.488 192 Y N 2.011 122.420 120.300 0.181 0.000 2.320 192 Y HA 0.303 4.854 4.550 0.001 0.000 0.324 192 Y C 0.303 176.239 175.900 0.060 0.000 1.190 192 Y CA -0.773 57.349 58.100 0.036 0.000 1.215 192 Y CB 0.663 39.095 38.460 -0.046 0.000 1.221 192 Y HN 0.373 nan 8.280 nan 0.000 0.486 193 I N 2.555 123.232 120.570 0.178 0.000 2.412 193 I HA 0.271 4.442 4.170 0.001 0.000 0.296 193 I C -0.504 175.679 176.117 0.110 0.000 0.987 193 I CA -0.952 60.437 61.300 0.149 0.000 1.180 193 I CB 1.115 39.208 38.000 0.156 0.000 1.340 193 I HN 0.572 nan 8.210 nan 0.000 0.455 194 N N 4.554 123.307 118.700 0.088 0.000 2.487 194 N HA 0.507 5.247 4.740 0.001 0.000 0.292 194 N C -0.931 174.611 175.510 0.053 0.000 1.108 194 N CA -0.815 52.273 53.050 0.063 0.000 0.956 194 N CB 0.943 39.452 38.487 0.037 0.000 1.176 194 N HN 0.325 nan 8.380 nan 0.000 0.484 195 L N 1.872 123.120 121.223 0.042 0.000 2.499 195 L HA 0.077 4.417 4.340 0.001 0.000 0.273 195 L C 1.010 177.865 176.870 -0.024 0.000 1.195 195 L CA 0.626 55.471 54.840 0.009 0.000 0.882 195 L CB 0.248 42.279 42.059 -0.048 0.000 1.133 195 L HN 0.685 nan 8.230 nan 0.000 0.483 196 I N 4.043 124.599 120.570 -0.023 0.000 3.444 196 I HA -0.044 4.126 4.170 0.001 0.000 0.287 196 I C 0.001 176.083 176.117 -0.057 0.000 1.302 196 I CA 0.358 61.643 61.300 -0.026 0.000 1.368 196 I CB -0.543 37.454 38.000 -0.005 0.000 1.048 196 I HN 0.649 nan 8.210 nan 0.000 0.487 197 K N -0.359 119.977 120.400 -0.108 0.000 2.774 197 K HA 0.093 4.414 4.320 0.001 0.000 0.283 197 K C -0.949 175.496 176.600 -0.258 0.000 1.050 197 K CA -0.622 55.582 56.287 -0.139 0.000 0.872 197 K CB 0.234 32.664 32.500 -0.116 0.000 1.434 197 K HN -0.196 nan 8.250 nan 0.000 0.372 198 T N -0.777 113.603 114.554 -0.291 0.000 2.913 198 T HA 0.562 4.912 4.350 0.001 0.000 0.287 198 T C 1.075 175.419 174.700 -0.593 0.000 1.008 198 T CA 1.657 63.438 62.100 -0.532 0.000 1.067 198 T CB 0.261 68.941 68.868 -0.314 0.000 0.996 198 T HN 1.215 nan 8.240 nan 0.000 0.513 199 G N 2.047 110.168 108.800 -1.131 0.000 2.352 199 G HA2 -0.114 3.847 3.960 0.001 0.000 0.204 199 G HA3 -0.114 3.847 3.960 0.001 0.000 0.204 199 G C -0.198 174.350 174.900 -0.586 0.000 1.004 199 G CA 0.026 44.704 45.100 -0.704 0.000 0.648 199 G HN 0.976 nan 8.290 nan 0.000 0.491 200 V N 0.148 119.700 119.914 -0.603 0.000 2.680 200 V HA 0.587 4.707 4.120 0.001 0.000 0.309 200 V C -0.286 175.616 176.094 -0.320 0.000 1.052 200 V CA -0.701 61.425 62.300 -0.290 0.000 0.908 200 V CB 1.829 33.574 31.823 -0.129 0.000 1.001 200 V HN 0.313 nan 8.190 nan 0.000 0.431 201 W N 3.563 124.864 121.300 0.002 0.000 1.395 201 W HA 0.366 5.026 4.660 0.000 0.000 0.451 201 W C 0.601 177.145 176.519 0.043 0.000 0.619 201 W CA 0.120 57.508 57.345 0.071 0.000 2.212 201 W CB 0.179 29.710 29.460 0.118 0.000 1.537 201 W HN 0.518 nan 8.180 nan 0.000 0.275 202 Q N 2.262 122.161 119.800 0.164 0.000 2.365 202 Q HA 0.616 4.956 4.340 0.001 0.000 0.269 202 Q C -0.419 175.630 176.000 0.081 0.000 1.061 202 Q CA -0.834 55.036 55.803 0.112 0.000 0.816 202 Q CB 1.845 30.617 28.738 0.056 0.000 1.325 202 Q HN 0.399 nan 8.270 nan 0.000 0.446 203 I N -0.936 119.676 120.570 0.070 0.000 2.892 203 I HA 0.527 4.697 4.170 0.001 0.000 0.306 203 I C -0.785 175.354 176.117 0.035 0.000 1.078 203 I CA -1.173 60.159 61.300 0.054 0.000 1.032 203 I CB 2.060 40.096 38.000 0.059 0.000 1.229 203 I HN 0.613 nan 8.210 nan 0.000 0.435 204 Q N 4.187 124.008 119.800 0.034 0.000 2.327 204 Q HA 0.450 4.790 4.340 0.001 0.000 0.254 204 Q C -1.004 175.012 176.000 0.027 0.000 0.952 204 Q CA -0.541 55.281 55.803 0.031 0.000 0.884 204 Q CB 1.375 30.131 28.738 0.030 0.000 1.224 204 Q HN 0.800 nan 8.270 nan 0.000 0.422 205 M N 4.529 124.136 119.600 0.012 0.000 2.204 205 M HA 0.334 4.814 4.480 0.001 0.000 0.293 205 M C -1.505 174.787 176.300 -0.013 0.000 0.994 205 M CA -0.556 54.741 55.300 -0.004 0.000 0.925 205 M CB 1.162 33.716 32.600 -0.077 0.000 1.577 205 M HN 0.528 nan 8.290 nan 0.000 0.439 206 K N 3.810 124.214 120.400 0.006 0.000 2.598 206 K HA 0.640 4.960 4.320 0.001 0.000 0.226 206 K C -0.392 176.116 176.600 -0.152 0.000 1.156 206 K CA -0.348 55.901 56.287 -0.063 0.000 1.122 206 K CB 0.289 32.755 32.500 -0.055 0.000 1.739 206 K HN 0.927 nan 8.250 nan 0.000 0.472 207 G N 0.231 108.963 108.800 -0.114 0.000 3.014 207 G HA2 -0.052 3.909 3.960 0.001 0.000 0.683 207 G HA3 -0.052 3.909 3.960 0.001 0.000 0.683 207 G C -1.386 173.423 174.900 -0.151 0.000 1.271 207 G CA -1.034 43.984 45.100 -0.137 0.000 0.843 207 G HN 0.169 nan 8.290 nan 0.000 0.612 208 V N 1.508 121.300 119.914 -0.203 0.000 2.443 208 V HA 0.785 4.906 4.120 0.001 0.000 0.293 208 V C 0.359 176.309 176.094 -0.240 0.000 1.021 208 V CA -0.175 61.913 62.300 -0.353 0.000 0.848 208 V CB 1.703 33.229 31.823 -0.495 0.000 0.998 208 V HN 1.315 nan 8.190 nan 0.000 0.424 209 S N 4.260 119.807 115.700 -0.256 0.000 2.473 209 S HA 0.763 5.234 4.470 0.001 0.000 0.307 209 S C -0.628 173.861 174.600 -0.185 0.000 1.094 209 S CA -0.561 57.540 58.200 -0.164 0.000 1.070 209 S CB 1.498 64.637 63.200 -0.103 0.000 1.019 209 S HN 0.818 nan 8.310 nan 0.000 0.480 210 V N 3.488 123.325 119.914 -0.128 0.000 2.435 210 V HA 0.915 5.036 4.120 0.001 0.000 0.290 210 V C 1.296 177.354 176.094 -0.060 0.000 1.030 210 V CA 0.147 62.384 62.300 -0.105 0.000 0.881 210 V CB 0.003 31.778 31.823 -0.080 0.000 0.983 210 V HN 1.387 nan 8.190 nan 0.000 0.445 211 G N 4.704 113.478 108.800 -0.043 0.000 2.601 211 G HA2 -0.263 3.697 3.960 0.001 0.000 0.306 211 G HA3 -0.263 3.697 3.960 0.001 0.000 0.306 211 G C 0.422 175.306 174.900 -0.027 0.000 1.172 211 G CA 0.347 45.435 45.100 -0.020 0.000 0.966 211 G HN 1.597 nan 8.290 nan 0.000 0.542 212 S N 0.728 116.415 115.700 -0.023 0.000 2.617 212 S HA 0.643 5.113 4.470 0.001 0.000 0.237 212 S C -0.382 174.203 174.600 -0.025 0.000 1.142 212 S CA 0.497 58.684 58.200 -0.022 0.000 1.167 212 S CB 1.023 64.216 63.200 -0.013 0.000 1.068 212 S HN 0.997 nan 8.310 nan 0.000 0.470 213 S N 1.768 117.447 115.700 -0.035 0.000 2.721 213 S HA 0.202 4.672 4.470 0.001 0.000 0.264 213 S C -0.090 174.482 174.600 -0.047 0.000 1.161 213 S CA -0.677 57.503 58.200 -0.034 0.000 1.113 213 S CB 1.230 64.414 63.200 -0.026 0.000 1.079 213 S HN 0.314 nan 8.310 nan 0.000 0.479 214 T N 4.538 119.063 114.554 -0.049 0.000 3.416 214 T HA 0.041 4.391 4.350 0.001 0.000 0.247 214 T C 1.373 176.045 174.700 -0.047 0.000 0.973 214 T CA -0.137 61.926 62.100 -0.062 0.000 1.166 214 T CB -0.242 68.583 68.868 -0.072 0.000 1.040 214 T HN 0.406 nan 8.240 nan 0.000 0.746 215 L N 2.449 123.645 121.223 -0.045 0.000 2.023 215 L HA 0.354 4.694 4.340 0.001 0.000 0.205 215 L C 0.766 177.632 176.870 -0.007 0.000 1.073 215 L CA 1.655 56.480 54.840 -0.025 0.000 0.745 215 L CB -0.200 41.840 42.059 -0.030 0.000 0.900 215 L HN 0.476 nan 8.230 nan 0.000 0.435 216 L N -2.656 118.563 121.223 -0.006 0.000 2.257 216 L HA 0.214 4.555 4.340 0.001 0.000 0.257 216 L C 0.908 177.788 176.870 0.017 0.000 1.033 216 L CA -0.555 54.311 54.840 0.043 0.000 0.835 216 L CB 2.002 44.134 42.059 0.121 0.000 1.398 216 L HN 0.213 nan 8.230 nan 0.000 0.429 217 c N 1.887 120.534 118.600 0.078 0.000 4.092 217 c HA -0.150 4.420 4.570 0.001 0.000 0.297 217 c C 0.471 174.556 174.090 -0.009 0.000 1.475 217 c CA 0.269 56.639 56.329 0.067 0.000 2.043 217 c CB -2.618 39.931 42.510 0.065 0.000 1.289 217 c HN 0.748 nan 8.230 nan 0.000 0.755 218 E N 0.447 120.636 120.200 -0.020 0.000 2.392 218 E HA 0.461 4.811 4.350 0.001 0.000 0.264 218 E C 0.587 177.173 176.600 -0.024 0.000 1.024 218 E CA 0.451 56.823 56.400 -0.047 0.000 0.903 218 E CB 0.081 29.755 29.700 -0.042 0.000 0.963 218 E HN 0.500 nan 8.360 nan 0.000 0.432 219 D N 0.540 120.916 120.400 -0.040 0.000 3.041 219 D HA -0.092 4.548 4.640 0.001 0.000 0.220 219 D C 0.356 176.652 176.300 -0.006 0.000 1.157 219 D CA 1.572 55.559 54.000 -0.022 0.000 0.876 219 D CB -1.650 39.146 40.800 -0.007 0.000 1.107 219 D HN 1.084 nan 8.370 nan 0.000 0.422 220 G N -0.689 108.103 108.800 -0.014 0.000 3.344 220 G HA2 -0.042 3.918 3.960 0.001 0.000 0.677 220 G HA3 -0.042 3.918 3.960 0.001 0.000 0.677 220 G C 0.776 175.701 174.900 0.041 0.000 1.155 220 G CA 0.238 45.339 45.100 0.002 0.000 1.137 220 G HN 1.222 nan 8.290 nan 0.000 0.571 221 c N 1.579 120.216 118.600 0.062 0.000 3.188 221 c HA 0.981 5.551 4.570 0.001 0.000 0.379 221 c C -0.051 174.104 174.090 0.108 0.000 2.263 221 c CA -1.156 55.248 56.329 0.125 0.000 1.616 221 c CB 0.715 43.373 42.510 0.247 0.000 2.632 221 c HN 1.201 nan 8.230 nan 0.000 0.488 222 L N 0.754 122.075 121.223 0.163 0.000 2.341 222 L HA 0.810 5.150 4.340 0.001 0.000 0.267 222 L C -0.008 176.947 176.870 0.141 0.000 1.009 222 L CA -0.787 54.121 54.840 0.114 0.000 0.819 222 L CB 1.169 43.286 42.059 0.097 0.000 1.323 222 L HN 1.061 nan 8.230 nan 0.000 0.425 223 A N 2.374 125.240 122.820 0.076 0.000 2.340 223 A HA 0.616 4.936 4.320 0.001 0.000 0.297 223 A C -0.781 176.839 177.584 0.061 0.000 1.195 223 A CA -0.402 51.669 52.037 0.057 0.000 0.769 223 A CB 0.665 19.620 19.000 -0.075 0.000 1.163 223 A HN 0.769 nan 8.150 nan 0.000 0.472 224 L N 3.603 124.882 121.223 0.094 0.000 2.418 224 L HA 0.252 4.592 4.340 0.001 0.000 0.274 224 L C -0.502 176.411 176.870 0.071 0.000 1.135 224 L CA -0.278 54.624 54.840 0.104 0.000 0.870 224 L CB 0.991 43.117 42.059 0.111 0.000 1.154 224 L HN 0.461 nan 8.230 nan 0.000 0.462 225 V N 4.476 124.450 119.914 0.100 0.000 2.339 225 V HA 0.108 4.228 4.120 0.001 0.000 0.261 225 V C -0.188 175.934 176.094 0.046 0.000 1.058 225 V CA -0.294 62.039 62.300 0.057 0.000 0.897 225 V CB 0.976 32.880 31.823 0.135 0.000 1.052 225 V HN 0.605 nan 8.190 nan 0.000 0.480 226 D N 3.328 123.730 120.400 0.003 0.000 2.441 226 D HA 0.244 4.885 4.640 0.001 0.000 0.231 226 D C 1.377 177.631 176.300 -0.077 0.000 1.073 226 D CA -0.121 53.861 54.000 -0.030 0.000 0.850 226 D CB 1.842 42.659 40.800 0.028 0.000 1.062 226 D HN 0.585 nan 8.370 nan 0.000 0.524 227 T N -0.048 114.372 114.554 -0.223 0.000 3.035 227 T HA 0.022 4.372 4.350 0.001 0.000 0.268 227 T C 1.522 176.249 174.700 0.044 0.000 1.109 227 T CA 0.469 62.437 62.100 -0.221 0.000 1.119 227 T CB 0.047 68.476 68.868 -0.732 0.000 0.900 227 T HN 0.316 nan 8.240 nan 0.000 0.503 228 G N 0.554 109.350 108.800 -0.006 0.000 3.518 228 G HA2 0.597 4.557 3.960 0.001 0.000 0.273 228 G HA3 0.597 4.557 3.960 0.001 0.000 0.273 228 G C 0.115 175.026 174.900 0.019 0.000 1.199 228 G CA -0.087 45.016 45.100 0.006 0.000 0.899 228 G HN 0.800 nan 8.290 nan 0.000 0.533 229 A N -0.444 122.404 122.820 0.047 0.000 2.365 229 A HA 0.696 5.016 4.320 0.001 0.000 0.318 229 A C 0.997 178.581 177.584 0.000 0.000 1.091 229 A CA -0.294 51.756 52.037 0.022 0.000 0.763 229 A CB 1.469 20.502 19.000 0.055 0.000 1.248 229 A HN 0.135 nan 8.150 nan 0.000 0.442 230 S N 0.245 115.826 115.700 -0.198 0.000 2.458 230 S HA 0.144 4.614 4.470 0.001 0.000 0.223 230 S C 0.074 174.570 174.600 -0.172 0.000 1.019 230 S CA 0.924 58.946 58.200 -0.297 0.000 0.937 230 S CB -0.262 62.498 63.200 -0.733 0.000 0.788 230 S HN 0.676 nan 8.310 nan 0.000 0.511 231 Y N 0.095 120.488 120.300 0.154 0.000 2.675 231 Y HA 0.620 5.171 4.550 0.001 0.000 0.328 231 Y C 0.115 176.118 175.900 0.172 0.000 1.092 231 Y CA -2.218 55.982 58.100 0.166 0.000 1.190 231 Y CB 0.220 38.772 38.460 0.153 0.000 1.350 231 Y HN -0.087 nan 8.280 nan 0.000 0.525 232 I N 1.310 122.109 120.570 0.382 0.000 2.532 232 I HA 0.452 4.623 4.170 0.001 0.000 0.292 232 I C -0.418 175.911 176.117 0.354 0.000 1.014 232 I CA 0.128 61.611 61.300 0.304 0.000 1.340 232 I CB 1.012 39.189 38.000 0.295 0.000 1.422 232 I HN 0.727 nan 8.210 nan 0.000 0.528 233 S N 3.251 119.150 115.700 0.333 0.000 2.550 233 S HA 0.895 5.365 4.470 0.001 0.000 0.270 233 S C -0.669 173.951 174.600 0.035 0.000 1.145 233 S CA -0.737 57.593 58.200 0.216 0.000 0.852 233 S CB 1.858 65.199 63.200 0.236 0.000 1.119 233 S HN 0.899 nan 8.310 nan 0.000 0.465 234 G N 0.576 109.202 108.800 -0.290 0.000 2.727 234 G HA2 0.675 4.636 3.960 0.001 0.000 0.289 234 G HA3 0.675 4.636 3.960 0.001 0.000 0.289 234 G C -0.620 174.022 174.900 -0.430 0.000 1.418 234 G CA -0.490 44.123 45.100 -0.812 0.000 0.818 234 G HN 1.361 nan 8.290 nan 0.000 0.486 235 S N -0.428 114.997 115.700 -0.458 0.000 2.568 235 S HA 0.251 4.721 4.470 0.001 0.000 0.282 235 S C 1.759 176.244 174.600 -0.192 0.000 1.338 235 S CA 0.542 58.604 58.200 -0.231 0.000 1.045 235 S CB 0.981 64.067 63.200 -0.191 0.000 0.873 235 S HN 0.952 nan 8.310 nan 0.000 0.516 236 T N 2.189 116.683 114.554 -0.100 0.000 2.565 236 T HA -0.258 4.093 4.350 0.001 0.000 0.265 236 T C 1.943 176.613 174.700 -0.050 0.000 1.082 236 T CA 2.043 64.110 62.100 -0.054 0.000 1.173 236 T CB -1.532 67.321 68.868 -0.025 0.000 0.864 236 T HN 0.792 nan 8.240 nan 0.000 0.425 237 S N 1.318 116.989 115.700 -0.048 0.000 2.442 237 S HA -0.052 4.419 4.470 0.001 0.000 0.236 237 S C 2.262 176.832 174.600 -0.051 0.000 1.007 237 S CA 0.981 59.161 58.200 -0.033 0.000 0.965 237 S CB -0.528 62.658 63.200 -0.023 0.000 0.773 237 S HN 0.495 nan 8.310 nan 0.000 0.504 238 S N 1.050 116.687 115.700 -0.105 0.000 2.377 238 S HA 0.109 4.579 4.470 0.001 0.000 0.223 238 S C 1.694 176.226 174.600 -0.114 0.000 1.030 238 S CA 0.317 58.450 58.200 -0.111 0.000 0.970 238 S CB -0.304 62.749 63.200 -0.246 0.000 0.830 238 S HN 0.355 nan 8.310 nan 0.000 0.473 239 I N 2.009 122.479 120.570 -0.167 0.000 2.252 239 I HA -0.082 4.089 4.170 0.001 0.000 0.245 239 I C 2.300 178.329 176.117 -0.146 0.000 1.102 239 I CA 1.318 62.533 61.300 -0.142 0.000 1.385 239 I CB -0.469 37.464 38.000 -0.113 0.000 1.064 239 I HN 0.382 nan 8.210 nan 0.000 0.414 240 E N 0.333 120.493 120.200 -0.067 0.000 2.048 240 E HA -0.319 4.032 4.350 0.001 0.000 0.202 240 E C 2.248 178.812 176.600 -0.059 0.000 1.021 240 E CA 1.675 58.060 56.400 -0.024 0.000 0.825 240 E CB -0.086 29.627 29.700 0.022 0.000 0.756 240 E HN 0.086 nan 8.360 nan 0.000 0.454 241 K N 0.365 120.742 120.400 -0.038 0.000 2.103 241 K HA -0.185 4.135 4.320 0.001 0.000 0.207 241 K C 2.238 178.812 176.600 -0.043 0.000 1.048 241 K CA 1.046 57.318 56.287 -0.025 0.000 0.930 241 K CB -0.533 31.967 32.500 -0.001 0.000 0.716 241 K HN 0.201 nan 8.250 nan 0.000 0.444 242 L N 0.775 121.964 121.223 -0.056 0.000 2.005 242 L HA -0.152 4.188 4.340 0.001 0.000 0.207 242 L C 2.297 179.089 176.870 -0.130 0.000 1.072 242 L CA 1.556 56.358 54.840 -0.063 0.000 0.744 242 L CB -0.449 41.598 42.059 -0.020 0.000 0.895 242 L HN 0.096 nan 8.230 nan 0.000 0.433 243 M N -0.544 118.896 119.600 -0.266 0.000 2.149 243 M HA -0.253 4.227 4.480 0.001 0.000 0.261 243 M C 2.220 178.419 176.300 -0.169 0.000 1.064 243 M CA 1.667 56.751 55.300 -0.361 0.000 1.102 243 M CB -1.319 30.693 32.600 -0.981 0.000 1.369 243 M HN 0.483 nan 8.290 nan 0.000 0.408 244 E N 0.055 120.184 120.200 -0.118 0.000 2.051 244 E HA -0.133 4.218 4.350 0.001 0.000 0.192 244 E C 1.893 178.476 176.600 -0.029 0.000 0.991 244 E CA 1.323 57.698 56.400 -0.042 0.000 0.799 244 E CB 0.076 29.761 29.700 -0.024 0.000 0.748 244 E HN 0.450 nan 8.360 nan 0.000 0.449 245 A N 0.329 123.127 122.820 -0.036 0.000 2.121 245 A HA -0.083 4.237 4.320 0.001 0.000 0.218 245 A C 1.863 179.440 177.584 -0.012 0.000 1.154 245 A CA 0.682 52.706 52.037 -0.022 0.000 0.679 245 A CB -0.148 18.837 19.000 -0.026 0.000 0.795 245 A HN 0.245 nan 8.150 nan 0.000 0.458 246 L N -1.552 119.662 121.223 -0.014 0.000 2.341 246 L HA 0.225 4.565 4.340 0.001 0.000 0.214 246 L C 1.891 178.777 176.870 0.026 0.000 1.115 246 L CA 1.237 56.092 54.840 0.026 0.000 0.820 246 L CB -0.777 41.316 42.059 0.058 0.000 0.944 246 L HN 0.615 nan 8.230 nan 0.000 0.452 247 G N -1.172 107.636 108.800 0.013 0.000 2.141 247 G HA2 -0.209 3.751 3.960 0.001 0.000 0.242 247 G HA3 -0.209 3.751 3.960 0.001 0.000 0.242 247 G C 0.522 175.444 174.900 0.038 0.000 0.982 247 G CA 0.185 45.299 45.100 0.023 0.000 0.662 247 G HN 0.661 nan 8.290 nan 0.000 0.527 248 A N -0.192 122.652 122.820 0.040 0.000 2.340 248 A HA 0.731 5.052 4.320 0.001 0.000 0.268 248 A C 0.442 178.112 177.584 0.142 0.000 1.100 248 A CA 0.217 52.306 52.037 0.086 0.000 0.803 248 A CB 0.622 19.678 19.000 0.094 0.000 1.043 248 A HN 0.393 nan 8.150 nan 0.000 0.488 249 K N 0.721 121.231 120.400 0.183 0.000 2.259 249 K HA 0.360 4.680 4.320 0.001 0.000 0.249 249 K C -0.564 176.181 176.600 0.242 0.000 0.942 249 K CA -0.815 55.598 56.287 0.210 0.000 0.816 249 K CB 2.168 34.728 32.500 0.101 0.000 1.155 249 K HN 0.731 nan 8.250 nan 0.000 0.428 250 K N 2.864 123.352 120.400 0.148 0.000 2.368 250 K HA 0.076 4.396 4.320 0.001 0.000 0.282 250 K C 0.506 177.016 176.600 -0.150 0.000 1.035 250 K CA -0.140 55.971 56.287 -0.294 0.000 0.973 250 K CB 1.005 33.158 32.500 -0.577 0.000 0.957 250 K HN 0.509 nan 8.250 nan 0.000 0.474 251 R N 3.412 123.824 120.500 -0.147 0.000 1.909 251 R HA 0.154 4.494 4.340 0.001 0.000 0.181 251 R C 1.136 177.349 176.300 -0.145 0.000 1.604 251 R CA 0.659 56.709 56.100 -0.082 0.000 1.298 251 R CB -0.390 29.902 30.300 -0.013 0.000 0.937 251 R HN 0.795 nan 8.270 nan 0.000 0.490 252 L N -0.995 120.137 121.223 -0.151 0.000 2.777 252 L HA 0.301 4.641 4.340 0.001 0.000 0.172 252 L C -0.188 176.377 176.870 -0.509 0.000 1.179 252 L CA -0.074 54.533 54.840 -0.389 0.000 0.859 252 L CB 0.189 41.975 42.059 -0.455 0.000 1.269 252 L HN 0.084 nan 8.230 nan 0.000 0.511 253 F N -0.016 119.891 119.950 -0.072 0.000 2.483 253 F HA 0.460 4.988 4.527 0.001 0.000 0.329 253 F C -0.277 175.460 175.800 -0.104 0.000 1.064 253 F CA -1.716 56.237 58.000 -0.078 0.000 0.986 253 F CB 0.297 39.292 39.000 -0.008 0.000 1.218 253 F HN 0.062 nan 8.300 nan 0.000 0.484 254 D N -0.948 119.462 120.400 0.017 0.000 10.981 254 D HA -0.272 4.369 4.640 0.001 0.000 0.357 254 D C -1.456 174.762 176.300 -0.137 0.000 3.119 254 D CA 0.618 54.604 54.000 -0.023 0.000 2.642 254 D CB -0.350 40.526 40.800 0.127 0.000 1.160 254 D HN 0.454 nan 8.370 nan 0.000 0.934 255 Y N -0.732 119.593 120.300 0.042 0.000 2.361 255 Y HA 0.504 5.054 4.550 0.000 0.000 0.332 255 Y C 1.001 176.934 175.900 0.056 0.000 1.101 255 Y CA -0.554 57.567 58.100 0.036 0.000 1.137 255 Y CB 1.745 40.221 38.460 0.027 0.000 1.207 255 Y HN 0.350 nan 8.280 nan 0.000 0.463 256 V N 0.123 120.160 119.914 0.204 0.000 3.130 256 V HA 0.959 5.080 4.120 0.001 0.000 0.310 256 V C -1.287 174.870 176.094 0.105 0.000 1.158 256 V CA -1.088 61.292 62.300 0.133 0.000 1.029 256 V CB 1.680 33.559 31.823 0.094 0.000 1.057 256 V HN 0.471 nan 8.190 nan 0.000 0.436 257 V N 0.037 119.989 119.914 0.063 0.000 3.078 257 V HA 0.546 4.666 4.120 0.001 0.000 0.311 257 V C -0.286 175.812 176.094 0.007 0.000 1.138 257 V CA -1.165 61.154 62.300 0.032 0.000 1.007 257 V CB 1.960 33.789 31.823 0.010 0.000 1.045 257 V HN 0.959 nan 8.190 nan 0.000 0.432 258 K N 0.491 120.889 120.400 -0.004 0.000 2.416 258 K HA 0.169 4.489 4.320 0.001 0.000 0.283 258 K C 0.901 177.469 176.600 -0.053 0.000 1.037 258 K CA -0.166 56.113 56.287 -0.014 0.000 0.995 258 K CB 0.446 32.942 32.500 -0.007 0.000 0.938 258 K HN 0.823 nan 8.250 nan 0.000 0.475 259 c N 2.292 120.851 118.600 -0.068 0.000 2.391 259 c HA -0.216 4.354 4.570 0.001 0.000 0.276 259 c C 2.048 175.975 174.090 -0.272 0.000 1.217 259 c CA 1.547 57.777 56.329 -0.164 0.000 1.766 259 c CB -1.568 40.865 42.510 -0.128 0.000 2.046 259 c HN 0.996 nan 8.230 nan 0.000 0.475 260 N N 1.124 119.732 118.700 -0.152 0.000 2.443 260 N HA -0.166 4.574 4.740 0.001 0.000 0.184 260 N C 1.355 176.802 175.510 -0.104 0.000 1.037 260 N CA 1.246 54.226 53.050 -0.116 0.000 0.896 260 N CB -0.295 38.197 38.487 0.009 0.000 0.959 260 N HN 0.496 nan 8.380 nan 0.000 0.442 261 E N 0.503 120.645 120.200 -0.096 0.000 2.158 261 E HA 0.055 4.405 4.350 0.001 0.000 0.191 261 E C 2.111 178.649 176.600 -0.104 0.000 0.982 261 E CA 0.916 57.274 56.400 -0.069 0.000 0.823 261 E CB -0.603 29.071 29.700 -0.044 0.000 0.766 261 E HN 0.492 nan 8.360 nan 0.000 0.468 262 G N 1.824 110.522 108.800 -0.170 0.000 2.556 262 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 262 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 262 G C -0.673 174.119 174.900 -0.181 0.000 1.156 262 G CA 1.155 46.132 45.100 -0.205 0.000 0.766 262 G HN 0.363 nan 8.290 nan 0.000 0.583 263 P HA -0.182 nan 4.420 nan 0.000 0.219 263 P C 1.618 178.898 177.300 -0.034 0.000 1.147 263 P CA 2.240 65.303 63.100 -0.061 0.000 0.821 263 P CB -0.438 31.264 31.700 0.002 0.000 0.771 264 T N -5.146 109.387 114.554 -0.035 0.000 3.040 264 T HA 0.200 4.550 4.350 0.001 0.000 0.250 264 T C 0.873 175.574 174.700 0.001 0.000 1.058 264 T CA -0.313 61.780 62.100 -0.011 0.000 0.988 264 T CB -0.470 68.395 68.868 -0.005 0.000 0.993 264 T HN -0.047 nan 8.240 nan 0.000 0.519 265 L N 2.274 123.491 121.223 -0.009 0.000 2.467 265 L HA 0.309 4.649 4.340 0.001 0.000 0.270 265 L C -1.978 174.950 176.870 0.098 0.000 1.205 265 L CA -2.008 52.858 54.840 0.043 0.000 0.828 265 L CB 0.147 42.215 42.059 0.016 0.000 1.101 265 L HN 0.040 nan 8.230 nan 0.000 0.479 266 P HA -0.011 nan 4.420 nan 0.000 0.268 266 P C -1.392 176.000 177.300 0.154 0.000 1.208 266 P CA -0.127 63.031 63.100 0.097 0.000 0.777 266 P CB 0.388 32.119 31.700 0.051 0.000 0.875 267 D N 1.638 122.094 120.400 0.093 0.000 2.312 267 D HA 0.236 4.876 4.640 0.001 0.000 0.252 267 D C 0.351 176.646 176.300 -0.008 0.000 1.150 267 D CA 0.131 54.192 54.000 0.102 0.000 0.870 267 D CB 0.286 41.126 40.800 0.067 0.000 1.153 267 D HN 0.179 nan 8.370 nan 0.000 0.457 268 I N 1.422 121.935 120.570 -0.094 0.000 2.472 268 I HA 0.186 4.357 4.170 0.001 0.000 0.290 268 I C 0.144 176.129 176.117 -0.221 0.000 1.016 268 I CA -0.111 61.030 61.300 -0.265 0.000 1.348 268 I CB 0.931 38.672 38.000 -0.433 0.000 1.417 268 I HN 0.119 nan 8.210 nan 0.000 0.521 269 S N 5.635 121.136 115.700 -0.331 0.000 2.614 269 S HA 0.510 4.981 4.470 0.001 0.000 0.288 269 S C -0.787 173.598 174.600 -0.359 0.000 1.137 269 S CA -0.543 57.548 58.200 -0.182 0.000 0.992 269 S CB 1.093 64.243 63.200 -0.083 0.000 1.026 269 S HN 0.249 nan 8.310 nan 0.000 0.486 270 F N 2.253 122.224 119.950 0.035 0.000 2.371 270 F HA 0.269 4.797 4.527 0.001 0.000 0.363 270 F C 0.830 176.664 175.800 0.056 0.000 1.122 270 F CA -0.541 57.460 58.000 0.002 0.000 1.129 270 F CB 0.532 39.555 39.000 0.038 0.000 1.173 270 F HN 0.670 nan 8.300 nan 0.000 0.489 271 H N 5.006 124.089 119.070 0.022 0.000 3.004 271 H HA 0.462 5.019 4.556 0.001 0.000 0.267 271 H C -0.964 174.405 175.328 0.069 0.000 1.165 271 H CA -0.114 55.947 56.048 0.022 0.000 1.450 271 H CB 0.201 29.941 29.762 -0.037 0.000 1.488 271 H HN 0.534 nan 8.280 nan 0.000 0.478 272 L N 4.310 125.651 121.223 0.197 0.000 2.333 272 L HA 0.324 4.664 4.340 0.001 0.000 0.280 272 L C 1.014 178.012 176.870 0.213 0.000 1.004 272 L CA -0.432 54.527 54.840 0.199 0.000 0.820 272 L CB 1.929 44.044 42.059 0.093 0.000 1.247 272 L HN 0.983 nan 8.230 nan 0.000 0.416 273 G N 2.038 110.942 108.800 0.173 0.000 2.258 273 G HA2 -0.178 3.783 3.960 0.001 0.000 0.274 273 G HA3 -0.178 3.783 3.960 0.001 0.000 0.274 273 G C 0.966 175.929 174.900 0.105 0.000 1.021 273 G CA 0.741 45.931 45.100 0.150 0.000 0.798 273 G HN 1.380 nan 8.290 nan 0.000 0.507 274 G N -1.596 107.235 108.800 0.051 0.000 2.199 274 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 274 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 274 G C 0.437 175.218 174.900 -0.199 0.000 0.982 274 G CA 1.440 46.525 45.100 -0.025 0.000 0.632 274 G HN 1.012 nan 8.290 nan 0.000 0.529 275 K N 0.457 120.733 120.400 -0.207 0.000 2.211 275 K HA 0.610 4.931 4.320 0.001 0.000 0.237 275 K C -0.628 175.627 176.600 -0.574 0.000 1.002 275 K CA -0.643 55.444 56.287 -0.332 0.000 0.885 275 K CB 1.070 33.437 32.500 -0.221 0.000 1.136 275 K HN 0.219 nan 8.250 nan 0.000 0.448 276 E N 1.299 121.109 120.200 -0.650 0.000 2.187 276 E HA 0.206 4.556 4.350 0.001 0.000 0.268 276 E C -1.558 174.626 176.600 -0.694 0.000 0.896 276 E CA -0.595 55.481 56.400 -0.540 0.000 0.766 276 E CB 1.330 30.856 29.700 -0.290 0.000 1.142 276 E HN 0.376 nan 8.360 nan 0.000 0.408 277 Y N 1.306 121.559 120.300 -0.078 0.000 2.385 277 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 277 Y C 0.466 176.481 175.900 0.191 0.000 0.965 277 Y CA -0.366 57.683 58.100 -0.085 0.000 1.180 277 Y CB 1.632 39.888 38.460 -0.339 0.000 1.139 277 Y HN 0.279 nan 8.280 nan 0.000 0.502 278 T N 5.378 120.134 114.554 0.337 0.000 2.895 278 T HA 0.691 5.042 4.350 0.001 0.000 0.283 278 T C -0.669 174.169 174.700 0.229 0.000 1.014 278 T CA -0.684 61.553 62.100 0.228 0.000 1.037 278 T CB 0.641 69.575 68.868 0.111 0.000 1.006 278 T HN 0.381 nan 8.240 nan 0.000 0.468 279 L N 2.952 124.287 121.223 0.188 0.000 2.436 279 L HA 0.496 4.836 4.340 0.001 0.000 0.268 279 L C 0.529 177.537 176.870 0.229 0.000 0.974 279 L CA -1.103 53.846 54.840 0.183 0.000 0.826 279 L CB 2.287 44.489 42.059 0.238 0.000 1.291 279 L HN 0.702 nan 8.230 nan 0.000 0.406 280 T N -2.457 112.220 114.554 0.205 0.000 2.881 280 T HA 0.175 4.525 4.350 0.001 0.000 0.278 280 T C 1.291 176.094 174.700 0.171 0.000 0.982 280 T CA -0.147 62.066 62.100 0.188 0.000 0.989 280 T CB 1.535 70.447 68.868 0.073 0.000 1.058 280 T HN 0.688 nan 8.240 nan 0.000 0.529 281 S N 0.909 116.548 115.700 -0.102 0.000 2.387 281 S HA -0.199 4.271 4.470 0.001 0.000 0.230 281 S C 2.425 176.755 174.600 -0.451 0.000 1.035 281 S CA 0.903 58.681 58.200 -0.704 0.000 1.014 281 S CB -1.381 61.545 63.200 -0.456 0.000 0.836 281 S HN 1.031 nan 8.310 nan 0.000 0.466 282 A N 2.692 125.407 122.820 -0.174 0.000 1.915 282 A HA -0.265 4.055 4.320 0.001 0.000 0.220 282 A C 2.001 179.552 177.584 -0.055 0.000 1.198 282 A CA 2.139 54.130 52.037 -0.077 0.000 0.647 282 A CB -0.938 18.050 19.000 -0.019 0.000 0.825 282 A HN 0.626 nan 8.150 nan 0.000 0.456 283 D N -2.107 118.287 120.400 -0.009 0.000 2.240 283 D HA 0.000 4.641 4.640 0.001 0.000 0.206 283 D C 1.225 177.575 176.300 0.084 0.000 0.963 283 D CA 1.405 55.430 54.000 0.042 0.000 0.863 283 D CB -0.173 40.670 40.800 0.072 0.000 0.973 283 D HN 0.839 nan 8.370 nan 0.000 0.501 284 Y N -0.488 119.785 120.300 -0.045 0.000 2.607 284 Y HA 0.528 5.078 4.550 0.000 0.000 0.266 284 Y C -0.268 175.538 175.900 -0.156 0.000 1.178 284 Y CA -0.642 57.411 58.100 -0.079 0.000 1.226 284 Y CB 0.129 38.598 38.460 0.014 0.000 1.144 284 Y HN -0.380 nan 8.280 nan 0.000 0.528 285 V N 1.534 121.256 119.914 -0.320 0.000 2.656 285 V HA 0.259 4.379 4.120 0.001 0.000 0.307 285 V C -0.721 175.267 176.094 -0.176 0.000 1.051 285 V CA -0.923 61.211 62.300 -0.277 0.000 0.893 285 V CB 1.738 33.344 31.823 -0.361 0.000 0.999 285 V HN 0.256 nan 8.190 nan 0.000 0.426 286 F N 3.442 123.401 119.950 0.015 0.000 2.626 286 F HA 0.241 4.769 4.527 0.000 0.000 0.353 286 F C 1.166 176.967 175.800 0.001 0.000 1.230 286 F CA -0.406 57.611 58.000 0.029 0.000 1.298 286 F CB 0.465 39.498 39.000 0.056 0.000 1.670 286 F HN 0.461 nan 8.300 nan 0.000 0.633 287 Q N 3.630 123.513 119.800 0.137 0.000 2.465 287 Q HA -0.039 4.301 4.340 0.001 0.000 0.237 287 Q C 0.451 176.528 176.000 0.128 0.000 1.288 287 Q CA 0.298 56.140 55.803 0.065 0.000 0.888 287 Q CB -0.182 28.568 28.738 0.020 0.000 1.570 287 Q HN 0.694 nan 8.270 nan 0.000 0.532 288 E N 0.053 120.319 120.200 0.110 0.000 3.582 288 E HA 0.403 4.753 4.350 0.001 0.000 0.217 288 E C -0.581 176.066 176.600 0.078 0.000 1.092 288 E CA -0.486 55.968 56.400 0.089 0.000 1.365 288 E CB 0.683 30.412 29.700 0.048 0.000 1.278 288 E HN 0.184 nan 8.360 nan 0.000 0.439 289 S N -0.426 115.344 115.700 0.116 0.000 2.718 289 S HA 0.206 4.676 4.470 0.001 0.000 0.271 289 S C -1.799 172.934 174.600 0.221 0.000 0.999 289 S CA -0.497 57.782 58.200 0.131 0.000 0.899 289 S CB 0.500 63.745 63.200 0.075 0.000 1.148 289 S HN 0.401 nan 8.310 nan 0.000 0.463 290 Y N 0.830 121.138 120.300 0.013 0.000 2.729 290 Y HA 0.433 4.983 4.550 0.000 0.000 0.266 290 Y C 0.672 176.577 175.900 0.009 0.000 1.064 290 Y CA 0.268 58.374 58.100 0.010 0.000 1.251 290 Y CB 1.033 39.497 38.460 0.007 0.000 1.379 290 Y HN 0.558 nan 8.280 nan 0.000 0.569 291 S N 0.339 116.130 115.700 0.153 0.000 2.528 291 S HA 0.081 4.552 4.470 0.001 0.000 0.277 291 S C 1.438 176.068 174.600 0.051 0.000 1.297 291 S CA 0.426 58.684 58.200 0.097 0.000 1.052 291 S CB 0.699 63.941 63.200 0.070 0.000 0.917 291 S HN 0.522 nan 8.310 nan 0.000 0.492 292 S N 4.729 120.459 115.700 0.049 0.000 2.413 292 S HA -0.210 4.261 4.470 0.001 0.000 0.237 292 S C 1.013 175.627 174.600 0.023 0.000 1.044 292 S CA 1.357 59.574 58.200 0.029 0.000 1.024 292 S CB -0.508 62.712 63.200 0.033 0.000 0.829 292 S HN 0.831 nan 8.310 nan 0.000 0.475 293 K N 0.946 121.363 120.400 0.028 0.000 2.551 293 K HA 0.354 4.674 4.320 0.001 0.000 0.204 293 K C -0.011 176.603 176.600 0.023 0.000 1.033 293 K CA 0.087 56.389 56.287 0.024 0.000 1.187 293 K CB 0.108 32.623 32.500 0.025 0.000 0.900 293 K HN 0.324 nan 8.250 nan 0.000 0.499 294 K N 0.398 120.812 120.400 0.022 0.000 2.575 294 K HA 0.354 4.674 4.320 0.001 0.000 0.279 294 K C -1.850 174.760 176.600 0.017 0.000 0.969 294 K CA -0.837 55.464 56.287 0.023 0.000 0.868 294 K CB 1.475 33.992 32.500 0.029 0.000 1.457 294 K HN -0.171 nan 8.250 nan 0.000 0.426 295 L N 1.791 123.028 121.223 0.024 0.000 2.307 295 L HA 0.473 4.813 4.340 0.001 0.000 0.284 295 L C -1.024 175.867 176.870 0.035 0.000 1.023 295 L CA -0.428 54.429 54.840 0.028 0.000 0.810 295 L CB 1.369 43.449 42.059 0.036 0.000 1.231 295 L HN 0.657 nan 8.230 nan 0.000 0.423 296 c N 1.880 120.499 118.600 0.031 0.000 2.322 296 c HA 0.614 5.184 4.570 0.001 0.000 0.324 296 c C 0.581 174.728 174.090 0.095 0.000 1.284 296 c CA -0.853 55.509 56.329 0.055 0.000 1.606 296 c CB 1.007 43.524 42.510 0.011 0.000 2.251 296 c HN 0.912 nan 8.230 nan 0.000 0.502 297 T N 2.804 117.456 114.554 0.162 0.000 2.926 297 T HA 0.434 4.785 4.350 0.001 0.000 0.307 297 T C 0.038 174.858 174.700 0.200 0.000 1.059 297 T CA -0.359 61.865 62.100 0.208 0.000 1.122 297 T CB 0.436 69.477 68.868 0.289 0.000 0.972 297 T HN 0.483 nan 8.240 nan 0.000 0.545 298 L N 1.069 122.390 121.223 0.164 0.000 2.448 298 L HA 0.595 4.935 4.340 0.001 0.000 0.258 298 L C 1.003 177.885 176.870 0.019 0.000 1.104 298 L CA -1.248 53.652 54.840 0.100 0.000 0.800 298 L CB 0.849 43.014 42.059 0.176 0.000 1.241 298 L HN 0.906 nan 8.230 nan 0.000 0.472 299 A N 1.923 124.691 122.820 -0.087 0.000 2.911 299 A HA 0.576 4.897 4.320 0.001 0.000 0.304 299 A C -0.164 177.464 177.584 0.074 0.000 1.144 299 A CA -0.169 51.779 52.037 -0.149 0.000 0.988 299 A CB -0.299 18.401 19.000 -0.499 0.000 1.141 299 A HN 0.509 nan 8.150 nan 0.000 0.552 300 I N 0.049 120.676 120.570 0.094 0.000 2.608 300 I HA 0.441 4.612 4.170 0.001 0.000 0.295 300 I C -0.741 175.486 176.117 0.183 0.000 1.049 300 I CA -0.670 60.743 61.300 0.187 0.000 1.063 300 I CB 2.255 40.358 38.000 0.170 0.000 1.248 300 I HN 0.384 nan 8.210 nan 0.000 0.424 301 H N 4.163 123.280 119.070 0.079 0.000 3.026 301 H HA 0.557 5.114 4.556 0.001 0.000 0.352 301 H C -1.370 174.020 175.328 0.104 0.000 1.090 301 H CA -0.551 55.535 56.048 0.064 0.000 1.268 301 H CB 2.183 31.918 29.762 -0.045 0.000 1.816 301 H HN 0.766 nan 8.280 nan 0.000 0.518 302 A N 4.499 127.270 122.820 -0.081 0.000 2.407 302 A HA 0.535 4.855 4.320 0.001 0.000 0.248 302 A C -0.195 177.448 177.584 0.099 0.000 1.082 302 A CA -0.188 51.843 52.037 -0.011 0.000 0.785 302 A CB 0.368 19.341 19.000 -0.045 0.000 1.020 302 A HN 0.732 nan 8.150 nan 0.000 0.489 303 M N 1.547 121.194 119.600 0.078 0.000 2.325 303 M HA 0.216 4.696 4.480 0.001 0.000 0.285 303 M C -2.082 174.248 176.300 0.050 0.000 1.119 303 M CA -0.396 54.973 55.300 0.114 0.000 0.959 303 M CB 1.986 34.693 32.600 0.178 0.000 1.737 303 M HN 0.716 nan 8.290 nan 0.000 0.486 304 D N 5.497 125.927 120.400 0.050 0.000 2.373 304 D HA 0.363 5.003 4.640 0.001 0.000 0.227 304 D C -0.549 175.780 176.300 0.050 0.000 1.091 304 D CA -0.182 53.836 54.000 0.030 0.000 0.840 304 D CB 1.452 42.266 40.800 0.022 0.000 1.060 304 D HN 0.395 nan 8.370 nan 0.000 0.502 305 I N 4.849 125.447 120.570 0.048 0.000 2.353 305 I HA 0.295 4.465 4.170 0.001 0.000 0.293 305 I C -2.079 174.066 176.117 0.048 0.000 0.992 305 I CA -2.282 59.056 61.300 0.063 0.000 1.268 305 I CB 1.062 39.106 38.000 0.073 0.000 1.387 305 I HN 0.053 nan 8.210 nan 0.000 0.478 306 P HA 0.518 nan 4.420 nan 0.000 0.288 306 P C -2.897 174.424 177.300 0.035 0.000 1.300 306 P CA -2.245 60.877 63.100 0.037 0.000 0.910 306 P CB 1.823 33.544 31.700 0.035 0.000 1.256 307 P HA 0.267 nan 4.420 nan 0.000 0.205 307 P C -1.497 175.815 177.300 0.019 0.000 1.858 307 P CA -1.357 61.758 63.100 0.024 0.000 0.998 307 P CB -0.379 31.333 31.700 0.020 0.000 1.875 308 P HA -0.111 nan 4.420 nan 0.000 0.197 308 P C 1.020 178.334 177.300 0.023 0.000 1.076 308 P CA 1.596 64.707 63.100 0.019 0.000 0.876 308 P CB -1.022 30.691 31.700 0.022 0.000 0.705 309 T N -2.552 112.024 114.554 0.035 0.000 3.570 309 T HA 0.337 4.687 4.350 0.001 0.000 0.258 309 T C 1.048 175.774 174.700 0.045 0.000 1.178 309 T CA 0.232 62.358 62.100 0.042 0.000 1.002 309 T CB -1.596 67.310 68.868 0.063 0.000 0.993 309 T HN 0.729 nan 8.240 nan 0.000 0.567 310 G N 2.006 110.828 108.800 0.036 0.000 2.855 310 G HA2 -0.103 3.857 3.960 0.001 0.000 0.352 310 G HA3 -0.103 3.857 3.960 0.001 0.000 0.352 310 G C -2.961 171.963 174.900 0.041 0.000 1.415 310 G CA -0.667 44.456 45.100 0.037 0.000 0.871 310 G HN 0.456 nan 8.290 nan 0.000 0.543 311 P HA 0.485 nan 4.420 nan 0.000 0.287 311 P C -0.351 176.981 177.300 0.052 0.000 1.281 311 P CA 0.298 63.415 63.100 0.030 0.000 0.781 311 P CB 1.788 33.498 31.700 0.016 0.000 0.903 312 T N 2.991 117.579 114.554 0.056 0.000 2.923 312 T HA 0.425 4.775 4.350 0.001 0.000 0.311 312 T C -1.548 173.234 174.700 0.137 0.000 1.183 312 T CA -0.438 61.734 62.100 0.121 0.000 1.020 312 T CB 0.495 69.430 68.868 0.112 0.000 1.165 312 T HN 0.155 nan 8.240 nan 0.000 0.482 313 W N 2.440 123.767 121.300 0.045 0.000 2.251 313 W HA 0.647 5.307 4.660 0.000 0.000 0.329 313 W C 0.210 176.741 176.519 0.020 0.000 1.234 313 W CA -0.190 57.183 57.345 0.048 0.000 1.228 313 W CB 0.888 30.379 29.460 0.051 0.000 1.135 313 W HN 0.776 nan 8.180 nan 0.000 0.576 314 A N 4.105 127.081 122.820 0.259 0.000 2.343 314 A HA 0.672 4.992 4.320 0.001 0.000 0.308 314 A C -1.356 176.284 177.584 0.093 0.000 1.092 314 A CA -0.817 51.305 52.037 0.142 0.000 0.751 314 A CB 0.589 19.664 19.000 0.124 0.000 1.203 314 A HN 0.638 nan 8.150 nan 0.000 0.452 315 L N 3.854 125.048 121.223 -0.048 0.000 2.328 315 L HA 0.430 4.770 4.340 0.001 0.000 0.280 315 L C 1.147 177.999 176.870 -0.031 0.000 1.111 315 L CA -0.219 54.512 54.840 -0.181 0.000 0.909 315 L CB 0.545 42.208 42.059 -0.660 0.000 1.277 315 L HN 0.875 nan 8.230 nan 0.000 0.433 316 G N 0.945 109.793 108.800 0.080 0.000 2.510 316 G HA2 0.418 4.378 3.960 0.001 0.000 0.280 316 G HA3 0.418 4.378 3.960 0.001 0.000 0.280 316 G C 1.044 176.043 174.900 0.165 0.000 1.386 316 G CA 0.140 45.308 45.100 0.114 0.000 1.047 316 G HN 0.602 nan 8.290 nan 0.000 0.527 317 A N -0.951 121.993 122.820 0.207 0.000 1.881 317 A HA -0.183 4.137 4.320 0.001 0.000 0.219 317 A C 2.494 180.228 177.584 0.250 0.000 1.215 317 A CA 3.165 55.378 52.037 0.293 0.000 0.648 317 A CB -1.567 17.651 19.000 0.362 0.000 0.832 317 A HN 0.666 nan 8.150 nan 0.000 0.455 318 T N -1.186 113.522 114.554 0.255 0.000 2.653 318 T HA -0.278 4.073 4.350 0.001 0.000 0.267 318 T C 1.552 176.355 174.700 0.172 0.000 1.037 318 T CA 2.042 64.272 62.100 0.216 0.000 1.159 318 T CB -0.481 68.532 68.868 0.242 0.000 0.859 318 T HN 0.493 nan 8.240 nan 0.000 0.449 319 F N 0.953 120.933 119.950 0.051 0.000 2.098 319 F HA 0.097 4.624 4.527 0.000 0.000 0.294 319 F C 2.084 177.925 175.800 0.068 0.000 1.107 319 F CA 0.938 58.952 58.000 0.022 0.000 1.234 319 F CB -0.278 38.654 39.000 -0.113 0.000 1.002 319 F HN 0.059 nan 8.300 nan 0.000 0.472 320 I N 0.023 120.742 120.570 0.249 0.000 2.530 320 I HA -0.288 3.882 4.170 0.001 0.000 0.257 320 I C 2.493 178.619 176.117 0.015 0.000 1.179 320 I CA 1.100 62.460 61.300 0.099 0.000 1.440 320 I CB -0.508 37.393 38.000 -0.164 0.000 1.087 320 I HN 0.132 nan 8.210 nan 0.000 0.440 321 R N 1.058 121.579 120.500 0.036 0.000 2.115 321 R HA -0.169 4.171 4.340 0.001 0.000 0.230 321 R C 2.267 178.543 176.300 -0.040 0.000 1.111 321 R CA 1.340 57.462 56.100 0.036 0.000 0.976 321 R CB 0.034 30.390 30.300 0.095 0.000 0.870 321 R HN 0.241 nan 8.270 nan 0.000 0.445 322 K N -1.065 119.219 120.400 -0.193 0.000 2.166 322 K HA 0.041 4.361 4.320 0.001 0.000 0.201 322 K C -0.488 175.683 176.600 -0.715 0.000 1.052 322 K CA 0.505 56.498 56.287 -0.490 0.000 0.969 322 K CB 0.367 32.413 32.500 -0.756 0.000 0.761 322 K HN -0.047 nan 8.250 nan 0.000 0.459 323 F N 0.673 120.555 119.950 -0.113 0.000 2.427 323 F HA 0.187 4.714 4.527 0.000 0.000 0.348 323 F C -0.528 175.382 175.800 0.182 0.000 1.125 323 F CA -1.320 56.699 58.000 0.031 0.000 0.989 323 F CB 0.853 39.838 39.000 -0.026 0.000 1.165 323 F HN -0.066 nan 8.300 nan 0.000 0.442 324 Y N 3.484 123.916 120.300 0.219 0.000 2.846 324 Y HA 0.002 4.552 4.550 0.000 0.000 0.352 324 Y C 0.408 176.378 175.900 0.118 0.000 1.298 324 Y CA 0.460 58.654 58.100 0.156 0.000 1.634 324 Y CB -0.063 38.419 38.460 0.036 0.000 1.214 324 Y HN 0.523 nan 8.280 nan 0.000 0.529 325 T N 6.830 121.313 114.554 -0.118 0.000 2.907 325 T HA 0.239 4.590 4.350 0.001 0.000 0.284 325 T C -0.843 173.526 174.700 -0.552 0.000 1.004 325 T CA -0.768 61.106 62.100 -0.377 0.000 1.063 325 T CB 0.991 69.590 68.868 -0.449 0.000 0.992 325 T HN 0.666 nan 8.240 nan 0.000 0.483 326 E N 2.010 121.704 120.200 -0.844 0.000 2.216 326 E HA 0.367 4.717 4.350 0.001 0.000 0.260 326 E C -1.406 174.542 176.600 -1.087 0.000 0.880 326 E CA -0.623 55.303 56.400 -0.790 0.000 0.765 326 E CB 0.645 29.767 29.700 -0.964 0.000 1.174 326 E HN 0.450 nan 8.360 nan 0.000 0.417 327 F N 3.322 122.766 119.950 -0.843 0.000 2.375 327 F HA 0.160 4.687 4.527 0.000 0.000 0.362 327 F C 0.522 175.891 175.800 -0.719 0.000 1.129 327 F CA -0.657 56.696 58.000 -1.079 0.000 1.154 327 F CB 0.804 38.670 39.000 -1.889 0.000 1.205 327 F HN 0.389 nan 8.300 nan 0.000 0.513 328 D N 3.960 124.238 120.400 -0.203 0.000 2.435 328 D HA 0.072 4.713 4.640 0.001 0.000 0.230 328 D C 1.370 177.768 176.300 0.164 0.000 1.215 328 D CA 0.104 54.078 54.000 -0.043 0.000 0.947 328 D CB 0.435 41.204 40.800 -0.052 0.000 1.048 328 D HN 0.295 nan 8.370 nan 0.000 0.512 329 R N 2.813 123.396 120.500 0.137 0.000 2.061 329 R HA -0.112 4.228 4.340 0.001 0.000 0.230 329 R C 1.881 178.277 176.300 0.161 0.000 1.140 329 R CA 0.927 57.160 56.100 0.221 0.000 0.940 329 R CB -0.689 29.771 30.300 0.267 0.000 0.839 329 R HN 0.367 nan 8.270 nan 0.000 0.429 330 R N 2.136 122.712 120.500 0.127 0.000 2.159 330 R HA -0.168 4.172 4.340 0.001 0.000 0.249 330 R C 0.352 176.687 176.300 0.059 0.000 1.136 330 R CA 2.394 58.543 56.100 0.082 0.000 0.951 330 R CB -0.734 29.598 30.300 0.053 0.000 0.876 330 R HN 0.647 nan 8.270 nan 0.000 0.440 331 N N -1.023 117.699 118.700 0.037 0.000 2.703 331 N HA 0.102 4.842 4.740 0.001 0.000 0.283 331 N C -1.324 174.202 175.510 0.027 0.000 1.851 331 N CA -0.266 52.797 53.050 0.021 0.000 0.826 331 N CB -0.134 38.340 38.487 -0.022 0.000 1.239 331 N HN 0.245 nan 8.380 nan 0.000 0.495 332 N N 1.920 120.675 118.700 0.092 0.000 2.726 332 N HA -0.268 4.472 4.740 0.001 0.000 0.287 332 N C -0.777 174.799 175.510 0.109 0.000 1.052 332 N CA 0.827 53.950 53.050 0.121 0.000 0.805 332 N CB -0.354 38.164 38.487 0.052 0.000 0.944 332 N HN 0.741 nan 8.380 nan 0.000 0.574 333 R N -0.372 120.228 120.500 0.167 0.000 2.781 333 R HA 0.716 5.056 4.340 0.001 0.000 0.268 333 R C -1.505 174.873 176.300 0.131 0.000 1.047 333 R CA -0.946 55.235 56.100 0.134 0.000 0.925 333 R CB 1.255 31.584 30.300 0.048 0.000 1.246 333 R HN 0.028 nan 8.270 nan 0.000 0.456 334 I N 0.763 121.322 120.570 -0.018 0.000 2.447 334 I HA 0.414 4.585 4.170 0.001 0.000 0.287 334 I C -0.039 175.679 176.117 -0.666 0.000 1.023 334 I CA -0.896 60.146 61.300 -0.429 0.000 1.083 334 I CB 2.273 39.961 38.000 -0.519 0.000 1.245 334 I HN 0.855 nan 8.210 nan 0.000 0.434 335 G N 5.300 113.546 108.800 -0.924 0.000 2.400 335 G HA2 0.662 4.623 3.960 0.001 0.000 0.301 335 G HA3 0.662 4.623 3.960 0.001 0.000 0.301 335 G C -1.102 173.147 174.900 -1.085 0.000 1.154 335 G CA -0.185 44.204 45.100 -1.185 0.000 0.852 335 G HN 0.380 nan 8.290 nan 0.000 0.511 336 F N 0.263 120.089 119.950 -0.206 0.000 2.556 336 F HA 0.767 5.295 4.527 0.001 0.000 0.327 336 F C 0.501 176.346 175.800 0.073 0.000 1.059 336 F CA -0.365 57.575 58.000 -0.101 0.000 0.953 336 F CB 2.756 41.486 39.000 -0.450 0.000 1.227 336 F HN 0.738 nan 8.300 nan 0.000 0.478 337 A N 1.345 124.370 122.820 0.342 0.000 2.590 337 A HA 0.491 4.812 4.320 0.001 0.000 0.294 337 A C -1.774 175.988 177.584 0.297 0.000 1.046 337 A CA -0.820 51.280 52.037 0.105 0.000 0.684 337 A CB 0.850 19.552 19.000 -0.496 0.000 1.279 337 A HN 0.688 nan 8.150 nan 0.000 0.415 338 L N 1.859 123.209 121.223 0.212 0.000 2.477 338 L HA 0.348 4.689 4.340 0.001 0.000 0.272 338 L C 1.140 178.073 176.870 0.105 0.000 1.157 338 L CA -0.020 54.898 54.840 0.129 0.000 0.889 338 L CB 0.829 42.913 42.059 0.041 0.000 1.158 338 L HN 0.962 nan 8.230 nan 0.000 0.473 339 A N 6.465 129.342 122.820 0.094 0.000 2.386 339 A HA 0.526 4.846 4.320 0.001 0.000 0.248 339 A C 0.132 177.796 177.584 0.133 0.000 1.082 339 A CA -0.067 52.095 52.037 0.209 0.000 0.789 339 A CB 0.778 19.927 19.000 0.248 0.000 1.025 339 A HN 0.851 nan 8.150 nan 0.000 0.490 340 R N 0.000 120.585 120.500 0.142 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.157 56.100 0.094 0.000 0.921 340 R CB 0.000 30.309 30.300 0.015 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535