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 3isl_1_B DATA FIRST_RESID 7 DATA SEQUENCE RELCTPLRTI MTPGPVEVDP RVLRVMSTPV VGQFDPAFTG IMNETMEMLR DATA SEQUENCE ELFQTKNRWA YPIDGTSRAG IEAVLASVIE PEDDVLIPIY GRFGYLLTEI DATA SEQUENCE AERYGANVHM LECEWGTVFD PEDIIREIKK VKPKIVAMVH GETSTGRIHP DATA SEQUENCE LKAIGEACRT EDALFIVDAV ATIGGCEVKV DEWKIDAAIG GTQKCLSVPS DATA SEQUENCE GMAPITYNER VADVIAARXX XXXXXXXXXX XXXXXXNRPI TSNYFDLSQL DATA SEQUENCE EDYWSERRLN HHTEATTMLY ALREGVRLVL EEGLETRFER HRHHEAALAA DATA SEQUENCE GIKAMGLRLF GDDSCKMPVV TCVEIPGGID GESVRDMLLA QFGIEIASSF DATA SEQUENCE GPLAGKIWRI GTMGYSCRKE NVLFVLAGLE AVLLRHNAGI EAGKALQAAL DATA SEQUENCE DVYEN 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.306 176.300 0.010 0.000 0.893 7 R CA 0.000 56.105 56.100 0.009 0.000 0.921 7 R CB 0.000 30.305 30.300 0.008 0.000 0.687 8 E N 2.543 122.749 120.200 0.010 0.000 2.458 8 E HA -0.031 4.326 4.350 0.012 0.000 0.264 8 E C -0.282 176.326 176.600 0.013 0.000 1.097 8 E CA -0.425 55.981 56.400 0.011 0.000 0.973 8 E CB 0.952 30.659 29.700 0.011 0.000 0.963 8 E HN 0.198 nan 8.360 nan 0.000 0.451 9 L N 2.305 123.537 121.223 0.015 0.000 2.485 9 L HA 0.096 4.443 4.340 0.012 0.000 0.275 9 L C -0.768 176.112 176.870 0.017 0.000 1.207 9 L CA 0.329 55.179 54.840 0.016 0.000 0.855 9 L CB 0.832 42.902 42.059 0.019 0.000 1.114 9 L HN 0.737 nan 8.230 nan 0.000 0.485 10 C N 4.482 123.792 119.300 0.018 0.000 2.505 10 C HA 0.790 5.257 4.460 0.012 0.000 0.342 10 C C -0.278 174.725 174.990 0.022 0.000 1.121 10 C CA 0.230 59.259 59.018 0.019 0.000 1.306 10 C CB 0.224 27.974 27.740 0.016 0.000 1.897 10 C HN 1.012 nan 8.230 nan 0.000 0.446 11 T N 3.907 118.476 114.554 0.025 0.000 2.906 11 T HA 0.838 5.196 4.350 0.012 0.000 0.295 11 T C -2.568 172.151 174.700 0.032 0.000 1.061 11 T CA -0.911 61.207 62.100 0.029 0.000 1.000 11 T CB 1.425 70.312 68.868 0.032 0.000 1.103 11 T HN 0.692 nan 8.240 nan 0.000 0.486 12 P HA 0.416 nan 4.420 nan 0.000 0.276 12 P C -0.889 176.442 177.300 0.051 0.000 1.244 12 P CA -0.770 62.355 63.100 0.042 0.000 0.801 12 P CB 0.746 32.472 31.700 0.044 0.000 1.006 13 L N 2.644 123.902 121.223 0.059 0.000 2.261 13 L HA 0.283 4.630 4.340 0.012 0.000 0.289 13 L C 0.981 177.906 176.870 0.092 0.000 1.059 13 L CA -0.636 54.246 54.840 0.071 0.000 0.816 13 L CB 0.357 42.458 42.059 0.069 0.000 1.191 13 L HN 0.246 nan 8.230 nan 0.000 0.431 14 R N 1.738 122.290 120.500 0.088 0.000 2.532 14 R HA 0.411 4.758 4.340 0.012 0.000 0.272 14 R C -0.288 176.080 176.300 0.112 0.000 1.032 14 R CA -0.612 55.543 56.100 0.092 0.000 1.089 14 R CB 1.068 31.409 30.300 0.068 0.000 1.098 14 R HN 0.368 nan 8.270 nan 0.000 0.526 15 T N 2.886 117.505 114.554 0.108 0.000 2.781 15 T HA 0.445 4.802 4.350 0.012 0.000 0.305 15 T C 0.509 175.225 174.700 0.028 0.000 1.001 15 T CA -0.348 61.810 62.100 0.096 0.000 0.950 15 T CB 0.124 69.067 68.868 0.124 0.000 0.955 15 T HN 0.270 nan 8.240 nan 0.000 0.471 16 I N 4.385 124.980 120.570 0.042 0.000 2.307 16 I HA 0.303 4.480 4.170 0.012 0.000 0.289 16 I C 0.362 176.486 176.117 0.013 0.000 1.021 16 I CA -0.401 60.916 61.300 0.029 0.000 1.224 16 I CB 1.032 39.064 38.000 0.053 0.000 1.376 16 I HN 0.410 nan 8.210 nan 0.000 0.470 17 M N 5.348 124.943 119.600 -0.010 0.000 2.911 17 M HA 0.162 4.649 4.480 0.012 0.000 0.381 17 M C 0.376 176.676 176.300 0.000 0.000 1.287 17 M CA -0.258 55.032 55.300 -0.016 0.000 0.858 17 M CB 0.053 32.620 32.600 -0.054 0.000 1.385 17 M HN 0.548 nan 8.290 nan 0.000 0.504 18 T N -2.264 112.304 114.554 0.022 0.000 2.824 18 T HA 0.477 4.834 4.350 0.012 0.000 0.277 18 T C -2.181 172.547 174.700 0.047 0.000 0.975 18 T CA -1.311 60.814 62.100 0.041 0.000 0.966 18 T CB 1.063 69.965 68.868 0.055 0.000 1.054 18 T HN -0.012 nan 8.240 nan 0.000 0.533 19 P HA 0.329 nan 4.420 nan 0.000 0.256 19 P C 0.299 177.623 177.300 0.039 0.000 1.335 19 P CA 0.551 63.678 63.100 0.045 0.000 0.808 19 P CB -0.387 31.341 31.700 0.046 0.000 1.305 20 G N 0.290 109.120 108.800 0.051 0.000 2.402 20 G HA2 0.040 4.007 3.960 0.012 0.000 0.666 20 G HA3 0.040 4.007 3.960 0.012 0.000 0.666 20 G C -3.284 171.653 174.900 0.062 0.000 1.402 20 G CA -1.104 44.026 45.100 0.050 0.000 0.920 20 G HN -0.208 nan 8.290 nan 0.000 0.651 21 P HA 0.548 nan 4.420 nan 0.000 0.271 21 P C -0.012 177.325 177.300 0.062 0.000 1.218 21 P CA -0.285 62.850 63.100 0.058 0.000 0.780 21 P CB 1.676 33.411 31.700 0.059 0.000 0.901 22 V N 2.022 121.977 119.914 0.067 0.000 3.267 22 V HA 0.188 4.316 4.120 0.012 0.000 0.317 22 V C 0.730 176.880 176.094 0.094 0.000 1.131 22 V CA -0.836 61.511 62.300 0.078 0.000 1.031 22 V CB 1.219 33.092 31.823 0.082 0.000 1.159 22 V HN 0.573 nan 8.190 nan 0.000 0.454 23 E N 0.059 120.333 120.200 0.123 0.000 2.418 23 E HA 0.263 4.621 4.350 0.012 0.000 0.261 23 E C -1.114 175.572 176.600 0.144 0.000 1.070 23 E CA -0.191 56.303 56.400 0.156 0.000 0.931 23 E CB 0.787 30.636 29.700 0.249 0.000 0.954 23 E HN 0.320 nan 8.360 nan 0.000 0.439 24 V N 2.526 122.465 119.914 0.042 0.000 2.435 24 V HA 0.029 4.157 4.120 0.012 0.000 0.290 24 V C 0.233 176.144 176.094 -0.304 0.000 1.030 24 V CA -0.748 61.523 62.300 -0.049 0.000 0.881 24 V CB 1.586 33.393 31.823 -0.028 0.000 0.983 24 V HN 0.696 nan 8.190 nan 0.000 0.445 25 D N 5.753 125.904 120.400 -0.414 0.000 2.525 25 D HA 0.009 4.656 4.640 0.012 0.000 0.235 25 D C -1.591 174.420 176.300 -0.482 0.000 1.137 25 D CA -0.891 52.624 54.000 -0.809 0.000 0.868 25 D CB 1.901 42.498 40.800 -0.338 0.000 1.180 25 D HN 0.244 nan 8.370 nan 0.000 0.465 26 P HA -0.151 nan 4.420 nan 0.000 0.217 26 P C 0.981 178.200 177.300 -0.135 0.000 1.148 26 P CA 1.410 64.378 63.100 -0.221 0.000 0.834 26 P CB 0.247 31.853 31.700 -0.156 0.000 0.783 27 R N -1.162 119.259 120.500 -0.132 0.000 2.115 27 R HA -0.048 4.299 4.340 0.012 0.000 0.230 27 R C 2.051 178.318 176.300 -0.055 0.000 1.111 27 R CA 0.932 56.989 56.100 -0.072 0.000 0.976 27 R CB -1.207 29.062 30.300 -0.052 0.000 0.870 27 R HN 0.129 nan 8.270 nan 0.000 0.445 28 V N 0.781 120.654 119.914 -0.068 0.000 2.346 28 V HA -0.159 3.968 4.120 0.012 0.000 0.244 28 V C 2.156 178.240 176.094 -0.017 0.000 1.037 28 V CA 1.454 63.737 62.300 -0.029 0.000 1.029 28 V CB -0.431 31.376 31.823 -0.026 0.000 0.663 28 V HN 0.225 nan 8.190 nan 0.000 0.454 29 L N 0.680 121.876 121.223 -0.045 0.000 2.013 29 L HA -0.265 4.082 4.340 0.012 0.000 0.212 29 L C 2.832 179.701 176.870 -0.002 0.000 1.073 29 L CA 2.513 57.340 54.840 -0.021 0.000 0.753 29 L CB -0.787 41.248 42.059 -0.039 0.000 0.890 29 L HN 0.457 nan 8.230 nan 0.000 0.432 30 R N -0.379 120.112 120.500 -0.015 0.000 2.115 30 R HA -0.092 4.255 4.340 0.012 0.000 0.230 30 R C 2.050 178.353 176.300 0.004 0.000 1.111 30 R CA 1.230 57.326 56.100 -0.007 0.000 0.976 30 R CB -0.924 29.365 30.300 -0.018 0.000 0.870 30 R HN 0.183 nan 8.270 nan 0.000 0.445 31 V N 1.177 121.094 119.914 0.004 0.000 2.913 31 V HA -0.043 4.084 4.120 0.012 0.000 0.260 31 V C 1.736 177.875 176.094 0.075 0.000 1.098 31 V CA 1.371 63.673 62.300 0.004 0.000 1.121 31 V CB -0.281 31.537 31.823 -0.009 0.000 0.714 31 V HN 0.431 nan 8.190 nan 0.000 0.487 32 M N -0.354 119.301 119.600 0.092 0.000 2.561 32 M HA 0.024 4.512 4.480 0.012 0.000 0.238 32 M C 1.854 178.229 176.300 0.124 0.000 1.131 32 M CA 1.064 56.450 55.300 0.143 0.000 1.046 32 M CB 0.058 32.720 32.600 0.104 0.000 1.532 32 M HN 0.559 nan 8.290 nan 0.000 0.497 33 S N -1.226 114.526 115.700 0.086 0.000 2.575 33 S HA 0.065 4.543 4.470 0.012 0.000 0.215 33 S C 0.639 175.288 174.600 0.082 0.000 0.966 33 S CA -0.380 57.862 58.200 0.070 0.000 0.911 33 S CB -0.480 62.744 63.200 0.040 0.000 0.780 33 S HN 0.221 nan 8.310 nan 0.000 0.514 34 T N 5.042 119.661 114.554 0.108 0.000 2.870 34 T HA 0.331 4.688 4.350 0.012 0.000 0.300 34 T C -2.518 172.307 174.700 0.208 0.000 0.989 34 T CA -0.704 61.455 62.100 0.099 0.000 1.139 34 T CB 0.593 69.432 68.868 -0.048 0.000 0.920 34 T HN 0.234 nan 8.240 nan 0.000 0.537 35 P HA 0.143 nan 4.420 nan 0.000 0.268 35 P C -0.086 177.346 177.300 0.220 0.000 1.205 35 P CA -0.521 62.661 63.100 0.138 0.000 0.771 35 P CB 0.253 32.001 31.700 0.080 0.000 0.858 36 V N 1.783 121.778 119.914 0.134 0.000 2.881 36 V HA 0.453 4.581 4.120 0.012 0.000 0.303 36 V C 0.322 176.452 176.094 0.058 0.000 1.070 36 V CA -0.471 61.870 62.300 0.068 0.000 1.074 36 V CB 0.858 32.631 31.823 -0.084 0.000 1.012 36 V HN 0.405 nan 8.190 nan 0.000 0.482 37 V N 0.654 120.583 119.914 0.025 0.000 3.019 37 V HA 0.995 5.122 4.120 0.012 0.000 0.317 37 V C 0.653 176.567 176.094 -0.299 0.000 1.094 37 V CA -0.010 62.268 62.300 -0.037 0.000 1.000 37 V CB 1.044 32.941 31.823 0.123 0.000 1.060 37 V HN 1.326 nan 8.190 nan 0.000 0.443 38 G N 1.162 109.807 108.800 -0.258 0.000 2.616 38 G HA2 0.380 4.347 3.960 0.012 0.000 0.268 38 G HA3 0.380 4.347 3.960 0.012 0.000 0.268 38 G C 0.415 174.954 174.900 -0.601 0.000 1.213 38 G CA 0.060 44.919 45.100 -0.400 0.000 0.926 38 G HN 1.022 nan 8.290 nan 0.000 0.523 39 Q N -0.713 118.655 119.800 -0.720 0.000 2.224 39 Q HA -0.019 4.328 4.340 0.012 0.000 0.203 39 Q C 1.369 177.140 176.000 -0.382 0.000 0.970 39 Q CA 1.378 56.769 55.803 -0.687 0.000 0.865 39 Q CB -0.118 28.127 28.738 -0.822 0.000 0.922 39 Q HN 0.602 nan 8.270 nan 0.000 0.445 40 F N 0.897 120.786 119.950 -0.101 0.000 2.695 40 F HA 0.191 4.725 4.527 0.012 0.000 0.303 40 F C 0.722 176.504 175.800 -0.029 0.000 1.091 40 F CA -0.917 57.040 58.000 -0.072 0.000 1.300 40 F CB 0.523 39.476 39.000 -0.078 0.000 1.071 40 F HN 0.017 nan 8.300 nan 0.000 0.578 41 D N 2.235 122.705 120.400 0.117 0.000 2.425 41 D HA 0.021 4.668 4.640 0.012 0.000 0.247 41 D C -1.709 174.668 176.300 0.128 0.000 1.147 41 D CA -1.650 52.412 54.000 0.104 0.000 0.879 41 D CB 1.627 42.468 40.800 0.070 0.000 1.179 41 D HN -0.028 nan 8.370 nan 0.000 0.456 42 P HA -0.136 nan 4.420 nan 0.000 0.217 42 P C 0.917 178.266 177.300 0.081 0.000 1.148 42 P CA 1.532 64.673 63.100 0.068 0.000 0.828 42 P CB 0.117 31.843 31.700 0.042 0.000 0.783 43 A N -1.583 121.301 122.820 0.105 0.000 1.940 43 A HA -0.209 4.118 4.320 0.012 0.000 0.219 43 A C 2.065 179.754 177.584 0.175 0.000 1.176 43 A CA 1.373 53.485 52.037 0.124 0.000 0.631 43 A CB -1.706 17.376 19.000 0.136 0.000 0.814 43 A HN 0.116 nan 8.150 nan 0.000 0.446 44 F N 1.562 121.531 119.950 0.032 0.000 2.187 44 F HA -0.103 4.431 4.527 0.012 0.000 0.295 44 F C 2.812 178.601 175.800 -0.018 0.000 1.091 44 F CA 2.051 60.063 58.000 0.020 0.000 1.308 44 F CB -0.655 38.320 39.000 -0.042 0.000 1.030 44 F HN 0.354 nan 8.300 nan 0.000 0.487 45 T N -2.407 112.177 114.554 0.050 0.000 2.788 45 T HA -0.092 4.265 4.350 0.012 0.000 0.268 45 T C 2.330 176.989 174.700 -0.067 0.000 1.044 45 T CA 1.139 63.201 62.100 -0.065 0.000 1.139 45 T CB -1.437 67.413 68.868 -0.030 0.000 0.867 45 T HN 0.290 nan 8.240 nan 0.000 0.454 46 G N 1.500 110.285 108.800 -0.024 0.000 2.402 46 G HA2 -0.041 3.926 3.960 0.012 0.000 0.216 46 G HA3 -0.041 3.926 3.960 0.012 0.000 0.216 46 G C 1.524 176.407 174.900 -0.028 0.000 1.162 46 G CA 0.675 45.766 45.100 -0.015 0.000 0.777 46 G HN 0.560 nan 8.290 nan 0.000 0.539 47 I N 0.415 120.948 120.570 -0.062 0.000 2.226 47 I HA -0.214 3.964 4.170 0.012 0.000 0.245 47 I C 2.954 179.032 176.117 -0.065 0.000 1.100 47 I CA 1.120 62.377 61.300 -0.073 0.000 1.374 47 I CB -0.188 37.749 38.000 -0.104 0.000 1.057 47 I HN 0.173 nan 8.210 nan 0.000 0.413 48 M N 0.200 119.711 119.600 -0.148 0.000 2.080 48 M HA -0.223 4.264 4.480 0.012 0.000 0.260 48 M C 2.087 178.509 176.300 0.203 0.000 1.068 48 M CA 1.823 57.158 55.300 0.057 0.000 1.109 48 M CB -0.620 31.829 32.600 -0.252 0.000 1.342 48 M HN 0.246 nan 8.290 nan 0.000 0.405 49 N N 0.209 118.951 118.700 0.071 0.000 2.104 49 N HA -0.191 4.557 4.740 0.012 0.000 0.190 49 N C 1.578 177.128 175.510 0.067 0.000 1.024 49 N CA 1.392 54.486 53.050 0.075 0.000 0.853 49 N CB -0.397 38.104 38.487 0.022 0.000 1.008 49 N HN 0.466 nan 8.380 nan 0.000 0.424 50 E N -0.027 120.200 120.200 0.045 0.000 2.072 50 E HA -0.079 4.279 4.350 0.012 0.000 0.190 50 E C 1.315 177.942 176.600 0.045 0.000 0.982 50 E CA 1.166 57.585 56.400 0.032 0.000 0.803 50 E CB 0.100 29.810 29.700 0.017 0.000 0.755 50 E HN 0.256 nan 8.360 nan 0.000 0.453 51 T N 1.029 115.627 114.554 0.073 0.000 2.720 51 T HA -0.210 4.147 4.350 0.012 0.000 0.268 51 T C 1.844 176.582 174.700 0.064 0.000 1.037 51 T CA 1.705 63.852 62.100 0.077 0.000 1.144 51 T CB -0.175 68.765 68.868 0.120 0.000 0.864 51 T HN 0.224 nan 8.240 nan 0.000 0.444 52 M N 0.877 120.538 119.600 0.100 0.000 2.108 52 M HA -0.123 4.364 4.480 0.012 0.000 0.261 52 M C 2.404 178.723 176.300 0.032 0.000 1.066 52 M CA 1.676 57.016 55.300 0.067 0.000 1.107 52 M CB -0.537 32.132 32.600 0.115 0.000 1.356 52 M HN 0.324 nan 8.290 nan 0.000 0.406 53 E N 0.262 120.477 120.200 0.025 0.000 2.085 53 E HA -0.194 4.163 4.350 0.012 0.000 0.194 53 E C 2.009 178.611 176.600 0.003 0.000 0.994 53 E CA 1.352 57.755 56.400 0.005 0.000 0.801 53 E CB -0.233 29.467 29.700 0.000 0.000 0.743 53 E HN 0.563 nan 8.360 nan 0.000 0.453 54 M N 0.415 120.018 119.600 0.006 0.000 2.175 54 M HA -0.114 4.373 4.480 0.012 0.000 0.264 54 M C 2.284 178.576 176.300 -0.013 0.000 1.063 54 M CA 1.127 56.422 55.300 -0.008 0.000 1.119 54 M CB -0.169 32.426 32.600 -0.008 0.000 1.377 54 M HN 0.135 nan 8.290 nan 0.000 0.415 55 L N -0.592 120.637 121.223 0.009 0.000 2.141 55 L HA -0.179 4.168 4.340 0.012 0.000 0.209 55 L C 2.532 179.482 176.870 0.133 0.000 1.094 55 L CA 1.127 55.995 54.840 0.045 0.000 0.763 55 L CB -0.551 41.563 42.059 0.091 0.000 0.908 55 L HN 0.279 nan 8.230 nan 0.000 0.437 56 R N 0.092 120.637 120.500 0.075 0.000 2.081 56 R HA -0.153 4.194 4.340 0.012 0.000 0.235 56 R C 2.176 178.502 176.300 0.043 0.000 1.131 56 R CA 1.412 57.548 56.100 0.060 0.000 0.960 56 R CB -0.226 30.076 30.300 0.004 0.000 0.856 56 R HN 0.452 nan 8.270 nan 0.000 0.436 57 E N 0.568 120.773 120.200 0.008 0.000 2.106 57 E HA -0.188 4.169 4.350 0.012 0.000 0.192 57 E C 1.986 178.571 176.600 -0.024 0.000 0.984 57 E CA 0.812 57.205 56.400 -0.012 0.000 0.806 57 E CB -0.121 29.563 29.700 -0.027 0.000 0.750 57 E HN 0.127 nan 8.360 nan 0.000 0.458 58 L N 0.277 121.467 121.223 -0.056 0.000 2.017 58 L HA -0.136 4.211 4.340 0.012 0.000 0.208 58 L C 1.784 178.553 176.870 -0.168 0.000 1.073 58 L CA 1.705 56.456 54.840 -0.149 0.000 0.745 58 L CB -0.340 41.560 42.059 -0.266 0.000 0.894 58 L HN -0.034 nan 8.230 nan 0.000 0.432 59 F N 0.171 120.089 119.950 -0.054 0.000 2.811 59 F HA 0.130 4.664 4.527 0.012 0.000 0.301 59 F C 0.979 176.713 175.800 -0.111 0.000 1.151 59 F CA 0.078 58.028 58.000 -0.083 0.000 1.412 59 F CB -0.537 38.405 39.000 -0.096 0.000 1.113 59 F HN 0.205 nan 8.300 nan 0.000 0.579 60 Q N 0.747 120.580 119.800 0.054 0.000 2.453 60 Q HA -0.226 4.122 4.340 0.012 0.000 0.330 60 Q C 0.084 176.069 176.000 -0.025 0.000 1.417 60 Q CA 0.861 56.654 55.803 -0.016 0.000 0.902 60 Q CB -1.810 26.881 28.738 -0.077 0.000 1.154 60 Q HN 0.314 nan 8.270 nan 0.000 0.395 61 T N -1.620 112.938 114.554 0.007 0.000 2.883 61 T HA 0.439 4.796 4.350 0.012 0.000 0.301 61 T C 0.145 174.835 174.700 -0.018 0.000 1.158 61 T CA -0.850 61.243 62.100 -0.012 0.000 1.007 61 T CB 1.325 70.182 68.868 -0.019 0.000 1.186 61 T HN 0.060 nan 8.240 nan 0.000 0.499 62 K N 1.773 122.158 120.400 -0.025 0.000 2.374 62 K HA 0.215 4.543 4.320 0.012 0.000 0.196 62 K C 0.314 176.881 176.600 -0.055 0.000 1.023 62 K CA -0.140 56.126 56.287 -0.036 0.000 1.103 62 K CB -0.310 32.174 32.500 -0.027 0.000 0.848 62 K HN 0.437 nan 8.250 nan 0.000 0.528 63 N N 2.266 120.939 118.700 -0.044 0.000 2.219 63 N HA -0.124 4.624 4.740 0.012 0.000 0.263 63 N C 1.173 176.584 175.510 -0.165 0.000 1.269 63 N CA 0.346 53.370 53.050 -0.044 0.000 0.831 63 N CB 0.437 38.905 38.487 -0.033 0.000 1.059 63 N HN 0.124 nan 8.380 nan 0.000 0.475 64 R N 2.267 122.553 120.500 -0.355 0.000 2.152 64 R HA -0.061 4.287 4.340 0.012 0.000 0.232 64 R C -0.212 175.686 176.300 -0.671 0.000 1.117 64 R CA 0.952 56.627 56.100 -0.708 0.000 0.981 64 R CB 0.186 29.677 30.300 -1.350 0.000 0.870 64 R HN 0.591 nan 8.270 nan 0.000 0.451 65 W N 0.827 121.992 121.300 -0.225 0.000 2.282 65 W HA 0.548 5.215 4.660 0.012 0.000 0.322 65 W C -0.944 175.306 176.519 -0.450 0.000 1.011 65 W CA -0.816 56.314 57.345 -0.358 0.000 1.392 65 W CB 0.944 29.872 29.460 -0.887 0.000 1.215 65 W HN 0.028 nan 8.180 nan 0.000 0.394 66 A N 5.679 128.447 122.820 -0.088 0.000 2.446 66 A HA 0.756 5.083 4.320 0.012 0.000 0.282 66 A C -1.630 175.902 177.584 -0.087 0.000 1.102 66 A CA -0.497 51.445 52.037 -0.158 0.000 0.737 66 A CB 0.806 19.779 19.000 -0.045 0.000 1.212 66 A HN 0.582 nan 8.150 nan 0.000 0.434 67 Y N 0.558 120.688 120.300 -0.283 0.000 2.641 67 Y HA 0.823 5.380 4.550 0.012 0.000 0.333 67 Y C -3.379 172.190 175.900 -0.553 0.000 1.174 67 Y CA -2.479 55.244 58.100 -0.629 0.000 1.057 67 Y CB 1.233 39.071 38.460 -1.037 0.000 1.322 67 Y HN 0.351 nan 8.280 nan 0.000 0.457 68 P HA 0.466 nan 4.420 nan 0.000 0.286 68 P C -0.968 176.346 177.300 0.023 0.000 1.261 68 P CA -0.215 62.788 63.100 -0.161 0.000 0.821 68 P CB 2.249 33.933 31.700 -0.027 0.000 1.013 69 I N -1.398 119.218 120.570 0.076 0.000 2.648 69 I HA 0.524 4.701 4.170 0.012 0.000 0.304 69 I C -0.568 175.662 176.117 0.189 0.000 1.009 69 I CA -0.613 60.780 61.300 0.156 0.000 1.114 69 I CB 1.311 39.392 38.000 0.134 0.000 1.293 69 I HN -0.087 nan 8.210 nan 0.000 0.449 70 D N 5.253 125.772 120.400 0.198 0.000 2.558 70 D HA 0.573 5.220 4.640 0.012 0.000 0.221 70 D C 0.171 176.689 176.300 0.362 0.000 1.143 70 D CA 0.347 54.508 54.000 0.269 0.000 1.010 70 D CB 0.554 41.524 40.800 0.283 0.000 1.068 70 D HN 0.959 nan 8.370 nan 0.000 0.511 71 G N -0.488 108.486 108.800 0.291 0.000 2.619 71 G HA2 0.452 4.419 3.960 0.012 0.000 0.305 71 G HA3 0.452 4.419 3.960 0.012 0.000 0.305 71 G C -0.181 174.827 174.900 0.181 0.000 1.330 71 G CA -0.598 44.666 45.100 0.273 0.000 0.789 71 G HN 0.196 nan 8.290 nan 0.000 0.487 72 T N -1.565 113.079 114.554 0.149 0.000 2.701 72 T HA 0.330 4.687 4.350 0.012 0.000 0.303 72 T C 1.783 176.531 174.700 0.080 0.000 1.030 72 T CA 0.972 63.135 62.100 0.105 0.000 1.010 72 T CB 0.718 69.642 68.868 0.095 0.000 1.007 72 T HN 0.649 nan 8.240 nan 0.000 0.532 73 S N 0.796 116.527 115.700 0.052 0.000 2.390 73 S HA -0.248 4.229 4.470 0.012 0.000 0.234 73 S C 2.143 176.748 174.600 0.007 0.000 1.063 73 S CA 1.926 60.138 58.200 0.020 0.000 1.108 73 S CB -0.563 62.636 63.200 -0.002 0.000 0.975 73 S HN 0.719 nan 8.310 nan 0.000 0.442 74 R N 0.941 121.462 120.500 0.034 0.000 2.120 74 R HA 0.010 4.357 4.340 0.012 0.000 0.234 74 R C 2.592 178.859 176.300 -0.055 0.000 1.123 74 R CA 1.143 57.259 56.100 0.027 0.000 0.975 74 R CB -0.484 29.865 30.300 0.083 0.000 0.866 74 R HN 0.461 nan 8.270 nan 0.000 0.446 75 A N 0.451 123.252 122.820 -0.032 0.000 1.969 75 A HA -0.054 4.273 4.320 0.012 0.000 0.218 75 A C 2.304 179.616 177.584 -0.452 0.000 1.169 75 A CA 1.639 53.555 52.037 -0.202 0.000 0.635 75 A CB -0.897 18.273 19.000 0.284 0.000 0.810 75 A HN 0.465 nan 8.150 nan 0.000 0.445 76 G N 0.253 108.951 108.800 -0.171 0.000 2.404 76 G HA2 -0.174 3.793 3.960 0.012 0.000 0.215 76 G HA3 -0.174 3.793 3.960 0.012 0.000 0.215 76 G C 1.519 176.291 174.900 -0.213 0.000 1.174 76 G CA 1.088 46.094 45.100 -0.157 0.000 0.780 76 G HN 0.468 nan 8.290 nan 0.000 0.537 77 I N 0.603 121.073 120.570 -0.167 0.000 2.208 77 I HA -0.184 3.993 4.170 0.012 0.000 0.245 77 I C 2.655 178.646 176.117 -0.209 0.000 1.097 77 I CA 1.702 62.914 61.300 -0.147 0.000 1.363 77 I CB -0.293 37.663 38.000 -0.073 0.000 1.051 77 I HN 0.318 nan 8.210 nan 0.000 0.413 78 E N 1.327 121.350 120.200 -0.294 0.000 2.051 78 E HA -0.230 4.127 4.350 0.012 0.000 0.192 78 E C 2.293 178.599 176.600 -0.489 0.000 0.991 78 E CA 1.384 57.577 56.400 -0.344 0.000 0.799 78 E CB -0.068 29.424 29.700 -0.347 0.000 0.748 78 E HN 0.446 nan 8.360 nan 0.000 0.449 79 A N 0.465 122.870 122.820 -0.692 0.000 1.892 79 A HA -0.200 4.127 4.320 0.012 0.000 0.218 79 A C 2.428 179.854 177.584 -0.264 0.000 1.188 79 A CA 1.850 53.645 52.037 -0.403 0.000 0.631 79 A CB -0.884 17.953 19.000 -0.270 0.000 0.822 79 A HN 0.243 nan 8.150 nan 0.000 0.447 80 V N -0.080 119.677 119.914 -0.262 0.000 2.270 80 V HA -0.252 3.875 4.120 0.012 0.000 0.245 80 V C 2.584 178.520 176.094 -0.263 0.000 1.043 80 V CA 2.005 64.151 62.300 -0.257 0.000 1.014 80 V CB -0.833 30.856 31.823 -0.224 0.000 0.645 80 V HN 0.569 nan 8.190 nan 0.000 0.447 81 L N 0.179 121.254 121.223 -0.247 0.000 2.046 81 L HA -0.174 4.173 4.340 0.012 0.000 0.208 81 L C 2.712 179.381 176.870 -0.335 0.000 1.077 81 L CA 1.589 56.294 54.840 -0.225 0.000 0.747 81 L CB -0.800 41.167 42.059 -0.153 0.000 0.896 81 L HN 0.372 nan 8.230 nan 0.000 0.432 82 A N -0.110 122.387 122.820 -0.538 0.000 1.972 82 A HA -0.218 4.110 4.320 0.012 0.000 0.219 82 A C 2.502 179.850 177.584 -0.394 0.000 1.169 82 A CA 2.016 53.560 52.037 -0.822 0.000 0.635 82 A CB -0.586 17.839 19.000 -0.959 0.000 0.810 82 A HN 0.532 nan 8.150 nan 0.000 0.446 83 S N -0.541 114.989 115.700 -0.284 0.000 2.470 83 S HA -0.003 4.474 4.470 0.012 0.000 0.225 83 S C 1.483 175.965 174.600 -0.196 0.000 1.006 83 S CA 1.118 59.193 58.200 -0.207 0.000 0.934 83 S CB -0.444 62.625 63.200 -0.219 0.000 0.778 83 S HN 1.034 nan 8.310 nan 0.000 0.517 84 V N -1.614 118.178 119.914 -0.203 0.000 3.661 84 V HA 0.528 4.655 4.120 0.012 0.000 0.271 84 V C 0.467 176.500 176.094 -0.101 0.000 1.315 84 V CA -0.444 61.763 62.300 -0.156 0.000 1.072 84 V CB -0.641 31.081 31.823 -0.167 0.000 0.830 84 V HN 0.399 nan 8.190 nan 0.000 0.443 85 I N 1.786 122.296 120.570 -0.100 0.000 2.365 85 I HA 0.449 4.626 4.170 0.012 0.000 0.291 85 I C 0.123 176.244 176.117 0.006 0.000 1.004 85 I CA 0.042 61.322 61.300 -0.032 0.000 1.311 85 I CB 1.224 39.227 38.000 0.005 0.000 1.401 85 I HN 0.272 nan 8.210 nan 0.000 0.491 86 E N 6.916 127.130 120.200 0.023 0.000 2.244 86 E HA 0.397 4.754 4.350 0.012 0.000 0.266 86 E C -2.447 174.185 176.600 0.054 0.000 0.914 86 E CA -2.147 54.278 56.400 0.041 0.000 0.794 86 E CB 1.519 31.231 29.700 0.021 0.000 1.210 86 E HN 0.259 nan 8.360 nan 0.000 0.414 87 P HA -0.139 nan 4.420 nan 0.000 0.261 87 P C -0.424 176.900 177.300 0.040 0.000 1.165 87 P CA 1.017 64.148 63.100 0.051 0.000 0.759 87 P CB 0.265 31.990 31.700 0.041 0.000 0.772 88 E N -1.052 119.172 120.200 0.041 0.000 4.028 88 E HA -0.192 4.165 4.350 0.012 0.000 0.343 88 E C -0.334 176.294 176.600 0.048 0.000 0.700 88 E CA 0.672 57.096 56.400 0.039 0.000 1.288 88 E CB -1.333 28.385 29.700 0.031 0.000 1.677 88 E HN 0.605 nan 8.360 nan 0.000 0.424 89 D N 2.103 122.530 120.400 0.046 0.000 2.472 89 D HA 0.053 4.700 4.640 0.012 0.000 0.237 89 D C 0.109 176.456 176.300 0.077 0.000 1.141 89 D CA 0.517 54.544 54.000 0.047 0.000 0.875 89 D CB 0.392 41.211 40.800 0.031 0.000 1.192 89 D HN -0.028 nan 8.370 nan 0.000 0.450 90 D N 0.907 121.363 120.400 0.092 0.000 2.348 90 D HA 0.161 4.808 4.640 0.012 0.000 0.253 90 D C -0.319 176.054 176.300 0.122 0.000 1.161 90 D CA -0.031 54.070 54.000 0.168 0.000 0.876 90 D CB 1.119 41.967 40.800 0.080 0.000 1.160 90 D HN -0.077 nan 8.370 nan 0.000 0.459 91 V N 3.773 123.801 119.914 0.189 0.000 2.443 91 V HA 0.186 4.313 4.120 0.012 0.000 0.293 91 V C -0.183 176.001 176.094 0.150 0.000 1.021 91 V CA -0.949 61.420 62.300 0.116 0.000 0.848 91 V CB 1.752 33.623 31.823 0.080 0.000 0.998 91 V HN 0.307 nan 8.190 nan 0.000 0.424 92 L N 7.170 128.437 121.223 0.073 0.000 2.276 92 L HA 0.636 4.983 4.340 0.012 0.000 0.286 92 L C -0.494 176.392 176.870 0.027 0.000 1.061 92 L CA 0.367 55.237 54.840 0.051 0.000 0.807 92 L CB 0.757 42.792 42.059 -0.039 0.000 1.177 92 L HN 0.554 nan 8.230 nan 0.000 0.429 93 I N 6.905 127.492 120.570 0.028 0.000 2.448 93 I HA 0.351 4.528 4.170 0.012 0.000 0.281 93 I C -2.399 173.699 176.117 -0.032 0.000 1.027 93 I CA -1.706 59.598 61.300 0.005 0.000 1.111 93 I CB 1.724 39.740 38.000 0.027 0.000 1.236 93 I HN 0.474 nan 8.210 nan 0.000 0.452 94 P HA 0.394 nan 4.420 nan 0.000 0.287 94 P C -0.649 176.727 177.300 0.128 0.000 1.307 94 P CA -0.040 62.943 63.100 -0.194 0.000 0.777 94 P CB 0.670 32.030 31.700 -0.567 0.000 0.883 95 I N 4.820 125.565 120.570 0.293 0.000 2.362 95 I HA 0.286 4.463 4.170 0.012 0.000 0.289 95 I C 0.199 176.536 176.117 0.368 0.000 0.994 95 I CA -0.712 60.675 61.300 0.146 0.000 1.158 95 I CB 1.305 39.156 38.000 -0.248 0.000 1.315 95 I HN 0.431 nan 8.210 nan 0.000 0.451 96 Y N 3.682 124.026 120.300 0.072 0.000 2.738 96 Y HA 0.782 5.339 4.550 0.012 0.000 0.249 96 Y C 0.268 175.892 175.900 -0.459 0.000 1.157 96 Y CA -0.865 57.205 58.100 -0.051 0.000 1.189 96 Y CB 0.111 38.578 38.460 0.011 0.000 1.262 96 Y HN 0.459 nan 8.280 nan 0.000 0.554 97 G N 0.221 108.479 108.800 -0.904 0.000 2.488 97 G HA2 0.182 4.149 3.960 0.012 0.000 0.301 97 G HA3 0.182 4.149 3.960 0.012 0.000 0.301 97 G C -0.409 173.972 174.900 -0.865 0.000 1.339 97 G CA -0.720 43.524 45.100 -1.427 0.000 0.803 97 G HN -0.021 nan 8.290 nan 0.000 0.482 98 R N -0.720 119.299 120.500 -0.802 0.000 2.120 98 R HA 0.002 4.349 4.340 0.012 0.000 0.234 98 R C 1.813 177.900 176.300 -0.355 0.000 1.123 98 R CA 1.654 57.596 56.100 -0.263 0.000 0.975 98 R CB -0.528 29.578 30.300 -0.323 0.000 0.866 98 R HN 0.445 nan 8.270 nan 0.000 0.446 99 F N -0.160 119.680 119.950 -0.183 0.000 2.558 99 F HA 0.132 4.666 4.527 0.012 0.000 0.298 99 F C 2.396 178.108 175.800 -0.146 0.000 1.119 99 F CA 0.967 58.892 58.000 -0.125 0.000 1.451 99 F CB -0.536 38.385 39.000 -0.132 0.000 1.091 99 F HN 0.165 nan 8.300 nan 0.000 0.563 100 G N -0.968 107.724 108.800 -0.180 0.000 2.432 100 G HA2 -0.267 3.700 3.960 0.012 0.000 0.219 100 G HA3 -0.267 3.700 3.960 0.012 0.000 0.219 100 G C 1.308 176.081 174.900 -0.212 0.000 1.135 100 G CA 0.680 45.639 45.100 -0.234 0.000 0.767 100 G HN 0.307 nan 8.290 nan 0.000 0.550 101 Y N -0.184 120.129 120.300 0.022 0.000 2.314 101 Y HA 0.102 4.659 4.550 0.012 0.000 0.293 101 Y C 2.487 178.400 175.900 0.022 0.000 1.129 101 Y CA 0.395 58.517 58.100 0.037 0.000 1.201 101 Y CB -0.557 37.932 38.460 0.048 0.000 0.999 101 Y HN 0.194 nan 8.280 nan 0.000 0.541 102 L N 0.009 121.310 121.223 0.130 0.000 2.042 102 L HA -0.203 4.144 4.340 0.012 0.000 0.210 102 L C 1.896 178.828 176.870 0.104 0.000 1.076 102 L CA 1.732 56.636 54.840 0.108 0.000 0.749 102 L CB -0.806 41.328 42.059 0.124 0.000 0.893 102 L HN 0.211 nan 8.230 nan 0.000 0.432 103 L N -0.774 120.499 121.223 0.084 0.000 2.083 103 L HA -0.189 4.158 4.340 0.012 0.000 0.209 103 L C 2.576 179.491 176.870 0.076 0.000 1.083 103 L CA 1.733 56.611 54.840 0.064 0.000 0.752 103 L CB -1.257 40.824 42.059 0.037 0.000 0.899 103 L HN 0.562 nan 8.230 nan 0.000 0.433 104 T N -3.075 111.534 114.554 0.091 0.000 2.770 104 T HA -0.204 4.153 4.350 0.012 0.000 0.263 104 T C 1.701 176.465 174.700 0.106 0.000 1.039 104 T CA 1.157 63.320 62.100 0.105 0.000 1.142 104 T CB -0.196 68.758 68.868 0.143 0.000 0.868 104 T HN 0.154 nan 8.240 nan 0.000 0.435 105 E N 1.408 121.676 120.200 0.114 0.000 2.065 105 E HA -0.121 4.236 4.350 0.012 0.000 0.201 105 E C 1.986 178.642 176.600 0.093 0.000 1.016 105 E CA 1.659 58.112 56.400 0.089 0.000 0.818 105 E CB -0.730 29.020 29.700 0.083 0.000 0.749 105 E HN 0.712 nan 8.360 nan 0.000 0.453 106 I N 0.153 120.793 120.570 0.117 0.000 2.179 106 I HA -0.291 3.886 4.170 0.012 0.000 0.242 106 I C 2.416 178.670 176.117 0.228 0.000 1.088 106 I CA 1.121 62.527 61.300 0.178 0.000 1.357 106 I CB -0.449 37.642 38.000 0.151 0.000 1.051 106 I HN 0.213 nan 8.210 nan 0.000 0.409 107 A N 0.447 123.356 122.820 0.149 0.000 1.877 107 A HA -0.244 4.084 4.320 0.012 0.000 0.216 107 A C 2.233 179.896 177.584 0.131 0.000 1.186 107 A CA 1.876 53.995 52.037 0.137 0.000 0.620 107 A CB -0.653 18.399 19.000 0.087 0.000 0.822 107 A HN 0.439 nan 8.150 nan 0.000 0.443 108 E N -0.723 119.530 120.200 0.089 0.000 2.077 108 E HA -0.165 4.193 4.350 0.012 0.000 0.193 108 E C 2.313 178.931 176.600 0.029 0.000 0.989 108 E CA 0.946 57.377 56.400 0.052 0.000 0.800 108 E CB -0.153 29.569 29.700 0.036 0.000 0.746 108 E HN 0.492 nan 8.360 nan 0.000 0.452 109 R N -0.294 120.213 120.500 0.012 0.000 2.127 109 R HA -0.147 4.200 4.340 0.012 0.000 0.238 109 R C 1.170 177.334 176.300 -0.226 0.000 1.134 109 R CA 1.108 57.139 56.100 -0.116 0.000 0.975 109 R CB -0.104 30.096 30.300 -0.167 0.000 0.865 109 R HN 0.263 nan 8.270 nan 0.000 0.447 110 Y N -0.578 119.739 120.300 0.028 0.000 2.470 110 Y HA 0.183 4.740 4.550 0.012 0.000 0.284 110 Y C 1.358 177.270 175.900 0.020 0.000 1.188 110 Y CA 0.473 58.589 58.100 0.027 0.000 1.269 110 Y CB 0.694 39.169 38.460 0.026 0.000 1.094 110 Y HN 0.244 nan 8.280 nan 0.000 0.518 111 G N -0.043 108.808 108.800 0.086 0.000 2.136 111 G HA2 -0.221 3.746 3.960 0.012 0.000 0.242 111 G HA3 -0.221 3.746 3.960 0.012 0.000 0.242 111 G C 0.356 175.292 174.900 0.061 0.000 0.989 111 G CA -0.039 45.095 45.100 0.057 0.000 0.682 111 G HN 0.625 nan 8.290 nan 0.000 0.522 112 A N -0.316 122.549 122.820 0.075 0.000 2.407 112 A HA 0.568 4.895 4.320 0.012 0.000 0.248 112 A C 0.563 178.168 177.584 0.033 0.000 1.082 112 A CA 0.329 52.403 52.037 0.062 0.000 0.785 112 A CB 0.252 19.296 19.000 0.073 0.000 1.020 112 A HN 0.661 nan 8.150 nan 0.000 0.489 113 N N 1.613 120.331 118.700 0.031 0.000 2.401 113 N HA 0.334 5.081 4.740 0.012 0.000 0.255 113 N C -1.027 174.445 175.510 -0.064 0.000 1.110 113 N CA -0.353 52.679 53.050 -0.030 0.000 0.949 113 N CB 0.419 38.904 38.487 -0.003 0.000 1.110 113 N HN 0.331 nan 8.380 nan 0.000 0.490 114 V N 4.140 123.975 119.914 -0.132 0.000 2.383 114 V HA 0.160 4.287 4.120 0.012 0.000 0.275 114 V C -0.684 175.285 176.094 -0.208 0.000 1.036 114 V CA -0.567 61.692 62.300 -0.068 0.000 0.889 114 V CB 0.748 32.570 31.823 -0.001 0.000 0.985 114 V HN 0.675 nan 8.190 nan 0.000 0.459 115 H N 5.563 124.647 119.070 0.022 0.000 2.597 115 H HA 0.607 5.170 4.556 0.012 0.000 0.303 115 H C 0.171 175.511 175.328 0.019 0.000 1.057 115 H CA -0.407 55.652 56.048 0.018 0.000 1.261 115 H CB 0.901 30.664 29.762 0.001 0.000 1.397 115 H HN 0.680 nan 8.280 nan 0.000 0.461 116 M N 2.186 121.851 119.600 0.108 0.000 2.644 116 M HA 0.619 5.106 4.480 0.012 0.000 0.316 116 M C -1.373 174.992 176.300 0.109 0.000 1.200 116 M CA -0.891 54.469 55.300 0.100 0.000 0.944 116 M CB 2.069 34.739 32.600 0.118 0.000 1.691 116 M HN 0.294 nan 8.290 nan 0.000 0.471 117 L N 0.961 122.247 121.223 0.105 0.000 2.370 117 L HA 0.648 4.995 4.340 0.012 0.000 0.266 117 L C -0.833 176.268 176.870 0.384 0.000 1.002 117 L CA -0.583 54.363 54.840 0.177 0.000 0.818 117 L CB 2.520 44.570 42.059 -0.015 0.000 1.325 117 L HN 0.809 nan 8.230 nan 0.000 0.418 118 E N 0.889 121.377 120.200 0.478 0.000 2.314 118 E HA 0.547 4.905 4.350 0.012 0.000 0.272 118 E C -1.379 175.373 176.600 0.253 0.000 0.884 118 E CA -0.703 55.967 56.400 0.449 0.000 0.753 118 E CB 2.568 32.465 29.700 0.328 0.000 1.213 118 E HN 0.685 nan 8.360 nan 0.000 0.432 119 C N -0.095 119.202 119.300 -0.005 0.000 2.973 119 C HA 0.641 5.108 4.460 0.012 0.000 0.329 119 C C 0.132 175.174 174.990 0.087 0.000 1.327 119 C CA -1.066 57.841 59.018 -0.184 0.000 1.632 119 C CB 0.853 28.161 27.740 -0.720 0.000 2.098 119 C HN 0.981 nan 8.230 nan 0.000 0.469 120 E N 0.808 121.042 120.200 0.057 0.000 2.415 120 E HA 0.117 4.475 4.350 0.012 0.000 0.260 120 E C -0.854 175.936 176.600 0.317 0.000 1.016 120 E CA 0.065 56.565 56.400 0.166 0.000 0.924 120 E CB 0.268 30.011 29.700 0.072 0.000 0.961 120 E HN 0.539 nan 8.360 nan 0.000 0.459 121 W N 4.050 125.413 121.300 0.105 0.000 2.343 121 W HA 0.261 4.928 4.660 0.012 0.000 0.337 121 W C 1.534 178.206 176.519 0.255 0.000 1.320 121 W CA 1.115 58.568 57.345 0.180 0.000 1.290 121 W CB 0.443 30.003 29.460 0.167 0.000 1.206 121 W HN 0.901 nan 8.180 nan 0.000 0.565 122 G N 1.113 110.152 108.800 0.399 0.000 2.232 122 G HA2 -0.248 3.719 3.960 0.012 0.000 0.226 122 G HA3 -0.248 3.719 3.960 0.012 0.000 0.226 122 G C 0.257 175.159 174.900 0.003 0.000 0.996 122 G CA 0.265 45.474 45.100 0.181 0.000 0.626 122 G HN 0.866 nan 8.290 nan 0.000 0.509 123 T N -2.062 112.507 114.554 0.024 0.000 2.773 123 T HA 0.899 5.256 4.350 0.012 0.000 0.278 123 T C -0.001 174.618 174.700 -0.134 0.000 1.011 123 T CA 0.015 62.065 62.100 -0.083 0.000 1.014 123 T CB 2.263 71.064 68.868 -0.112 0.000 1.293 123 T HN 1.707 nan 8.240 nan 0.000 0.554 124 V N -2.007 117.745 119.914 -0.269 0.000 3.126 124 V HA 0.813 4.940 4.120 0.012 0.000 0.314 124 V C -0.775 175.126 176.094 -0.322 0.000 1.138 124 V CA -1.553 60.482 62.300 -0.441 0.000 1.034 124 V CB 1.021 32.393 31.823 -0.753 0.000 1.075 124 V HN 0.855 nan 8.190 nan 0.000 0.442 125 F N 0.672 120.591 119.950 -0.051 0.000 2.410 125 F HA 0.343 4.877 4.527 0.012 0.000 0.334 125 F C 1.013 176.777 175.800 -0.060 0.000 1.134 125 F CA 0.191 58.213 58.000 0.036 0.000 1.227 125 F CB 0.327 39.429 39.000 0.170 0.000 1.194 125 F HN 0.677 nan 8.300 nan 0.000 0.571 126 D N 3.488 123.980 120.400 0.153 0.000 2.412 126 D HA 0.026 4.673 4.640 0.012 0.000 0.257 126 D C -1.659 174.716 176.300 0.125 0.000 1.217 126 D CA -1.541 52.510 54.000 0.084 0.000 0.897 126 D CB 1.191 42.023 40.800 0.052 0.000 1.132 126 D HN 0.151 nan 8.370 nan 0.000 0.493 127 P HA -0.179 nan 4.420 nan 0.000 0.217 127 P C 1.052 178.343 177.300 -0.015 0.000 1.148 127 P CA 0.963 64.090 63.100 0.045 0.000 0.834 127 P CB 0.331 32.028 31.700 -0.004 0.000 0.783 128 E N 0.062 120.258 120.200 -0.006 0.000 2.118 128 E HA -0.207 4.150 4.350 0.012 0.000 0.195 128 E C 1.474 178.064 176.600 -0.016 0.000 0.992 128 E CA 1.534 57.923 56.400 -0.019 0.000 0.804 128 E CB -0.950 28.743 29.700 -0.010 0.000 0.741 128 E HN 0.212 nan 8.360 nan 0.000 0.458 129 D N -0.474 119.937 120.400 0.018 0.000 2.178 129 D HA -0.110 4.537 4.640 0.012 0.000 0.202 129 D C 2.029 178.298 176.300 -0.052 0.000 0.974 129 D CA 0.863 54.876 54.000 0.023 0.000 0.841 129 D CB -0.132 40.736 40.800 0.114 0.000 0.953 129 D HN 0.333 nan 8.370 nan 0.000 0.478 130 I N 0.609 121.110 120.570 -0.115 0.000 2.286 130 I HA -0.173 4.004 4.170 0.012 0.000 0.245 130 I C 2.368 178.383 176.117 -0.169 0.000 1.104 130 I CA 0.575 61.745 61.300 -0.216 0.000 1.397 130 I CB -0.065 37.747 38.000 -0.313 0.000 1.072 130 I HN -0.094 nan 8.210 nan 0.000 0.417 131 I N 0.419 120.905 120.570 -0.139 0.000 2.208 131 I HA -0.319 3.858 4.170 0.012 0.000 0.245 131 I C 2.775 178.834 176.117 -0.098 0.000 1.097 131 I CA 1.345 62.569 61.300 -0.127 0.000 1.363 131 I CB -0.477 37.459 38.000 -0.106 0.000 1.051 131 I HN 0.215 nan 8.210 nan 0.000 0.413 132 R N 0.962 121.418 120.500 -0.074 0.000 2.096 132 R HA -0.235 4.112 4.340 0.012 0.000 0.235 132 R C 2.165 178.427 176.300 -0.063 0.000 1.127 132 R CA 1.803 57.870 56.100 -0.056 0.000 0.968 132 R CB -0.076 30.203 30.300 -0.034 0.000 0.861 132 R HN 0.242 nan 8.270 nan 0.000 0.440 133 E N 0.600 120.754 120.200 -0.077 0.000 2.107 133 E HA -0.090 4.267 4.350 0.012 0.000 0.191 133 E C 1.872 178.407 176.600 -0.108 0.000 0.982 133 E CA 1.084 57.436 56.400 -0.081 0.000 0.809 133 E CB -0.103 29.547 29.700 -0.082 0.000 0.756 133 E HN 0.403 nan 8.360 nan 0.000 0.459 134 I N 0.736 121.232 120.570 -0.123 0.000 2.163 134 I HA -0.301 3.876 4.170 0.012 0.000 0.243 134 I C 2.585 178.636 176.117 -0.110 0.000 1.085 134 I CA 1.376 62.597 61.300 -0.131 0.000 1.347 134 I CB -0.382 37.528 38.000 -0.150 0.000 1.044 134 I HN 0.131 nan 8.210 nan 0.000 0.408 135 K N 1.646 121.991 120.400 -0.092 0.000 2.057 135 K HA -0.260 4.067 4.320 0.012 0.000 0.207 135 K C 2.219 178.777 176.600 -0.069 0.000 1.049 135 K CA 1.732 57.975 56.287 -0.073 0.000 0.931 135 K CB -0.073 32.391 32.500 -0.061 0.000 0.714 135 K HN 0.221 nan 8.250 nan 0.000 0.440 136 K N 0.684 121.042 120.400 -0.071 0.000 1.984 136 K HA -0.109 4.218 4.320 0.012 0.000 0.209 136 K C 2.041 178.588 176.600 -0.088 0.000 1.046 136 K CA 1.590 57.839 56.287 -0.064 0.000 0.934 136 K CB -0.229 32.241 32.500 -0.051 0.000 0.717 136 K HN 0.127 nan 8.250 nan 0.000 0.438 137 V N 0.417 120.250 119.914 -0.135 0.000 2.951 137 V HA 0.029 4.156 4.120 0.012 0.000 0.255 137 V C 0.007 175.991 176.094 -0.183 0.000 1.088 137 V CA 0.975 63.146 62.300 -0.214 0.000 1.109 137 V CB -0.833 30.717 31.823 -0.454 0.000 0.724 137 V HN 0.504 nan 8.190 nan 0.000 0.471 138 K N 0.783 121.100 120.400 -0.137 0.000 3.419 138 K HA -0.116 4.211 4.320 0.012 0.000 0.272 138 K C -2.092 174.442 176.600 -0.109 0.000 0.973 138 K CA 0.559 56.784 56.287 -0.104 0.000 0.749 138 K CB -1.584 30.872 32.500 -0.074 0.000 1.403 138 K HN 0.646 nan 8.250 nan 0.000 0.456 139 P HA -0.056 nan 4.420 nan 0.000 0.272 139 P C 0.275 177.543 177.300 -0.052 0.000 1.223 139 P CA -0.040 63.001 63.100 -0.099 0.000 0.784 139 P CB 1.144 32.785 31.700 -0.098 0.000 0.923 140 K N 1.431 121.815 120.400 -0.026 0.000 2.148 140 K HA 0.005 4.332 4.320 0.012 0.000 0.204 140 K C 0.328 176.920 176.600 -0.014 0.000 1.050 140 K CA 0.990 57.266 56.287 -0.019 0.000 0.942 140 K CB -0.038 32.456 32.500 -0.010 0.000 0.724 140 K HN 0.461 nan 8.250 nan 0.000 0.446 141 I N 0.475 121.043 120.570 -0.004 0.000 2.656 141 I HA 0.180 4.358 4.170 0.012 0.000 0.292 141 I C -1.480 174.652 176.117 0.025 0.000 1.144 141 I CA -1.047 60.261 61.300 0.013 0.000 1.038 141 I CB 2.631 40.636 38.000 0.008 0.000 1.244 141 I HN -0.341 nan 8.210 nan 0.000 0.420 142 V N 4.636 124.589 119.914 0.065 0.000 2.407 142 V HA 0.777 4.904 4.120 0.012 0.000 0.291 142 V C -0.149 176.057 176.094 0.187 0.000 1.018 142 V CA -0.459 61.891 62.300 0.083 0.000 0.842 142 V CB 1.527 33.349 31.823 -0.001 0.000 0.996 142 V HN 0.794 nan 8.190 nan 0.000 0.426 143 A N 6.383 129.268 122.820 0.110 0.000 2.331 143 A HA 0.992 5.320 4.320 0.012 0.000 0.320 143 A C -0.694 176.939 177.584 0.083 0.000 1.138 143 A CA -0.562 51.523 52.037 0.080 0.000 0.790 143 A CB 1.510 20.528 19.000 0.030 0.000 1.206 143 A HN 0.926 nan 8.150 nan 0.000 0.470 144 M N 2.807 122.450 119.600 0.071 0.000 2.465 144 M HA 0.464 4.951 4.480 0.012 0.000 0.284 144 M C -1.826 174.513 176.300 0.065 0.000 1.212 144 M CA -0.521 54.834 55.300 0.091 0.000 0.910 144 M CB 2.015 34.732 32.600 0.195 0.000 1.725 144 M HN 0.385 nan 8.290 nan 0.000 0.477 145 V N 4.225 124.202 119.914 0.104 0.000 2.455 145 V HA 0.078 4.205 4.120 0.012 0.000 0.273 145 V C 1.068 177.327 176.094 0.274 0.000 1.045 145 V CA 0.067 62.433 62.300 0.110 0.000 0.976 145 V CB 0.734 32.553 31.823 -0.007 0.000 0.993 145 V HN 1.015 nan 8.190 nan 0.000 0.475 146 H N 3.927 123.057 119.070 0.101 0.000 2.293 146 H HA 0.002 4.565 4.556 0.012 0.000 0.300 146 H C 1.014 176.463 175.328 0.201 0.000 1.082 146 H CA 0.972 57.105 56.048 0.143 0.000 1.308 146 H CB 0.480 30.299 29.762 0.096 0.000 1.375 146 H HN 0.700 nan 8.280 nan 0.000 0.495 147 G N 0.847 109.676 108.800 0.048 0.000 2.702 147 G HA2 0.199 4.166 3.960 0.012 0.000 0.295 147 G HA3 0.199 4.166 3.960 0.012 0.000 0.295 147 G C -1.298 173.587 174.900 -0.025 0.000 1.446 147 G CA -0.519 44.561 45.100 -0.033 0.000 0.983 147 G HN 0.233 nan 8.290 nan 0.000 0.520 148 E N 2.264 122.471 120.200 0.012 0.000 2.089 148 E HA 0.135 4.492 4.350 0.012 0.000 0.284 148 E C 1.410 177.999 176.600 -0.019 0.000 1.023 148 E CA -0.245 56.107 56.400 -0.079 0.000 0.819 148 E CB 1.536 31.055 29.700 -0.302 0.000 1.076 148 E HN 0.647 nan 8.360 nan 0.000 0.396 149 T N -0.853 113.694 114.554 -0.012 0.000 2.915 149 T HA -0.172 4.185 4.350 0.012 0.000 0.269 149 T C 1.835 176.582 174.700 0.078 0.000 1.071 149 T CA 1.235 63.350 62.100 0.025 0.000 1.132 149 T CB 0.009 68.875 68.868 -0.005 0.000 0.878 149 T HN 0.317 nan 8.240 nan 0.000 0.479 150 S N 2.447 118.215 115.700 0.113 0.000 2.382 150 S HA -0.147 4.331 4.470 0.012 0.000 0.228 150 S C 2.153 176.728 174.600 -0.042 0.000 1.027 150 S CA 1.529 59.741 58.200 0.020 0.000 0.991 150 S CB -1.311 61.811 63.200 -0.130 0.000 0.823 150 S HN 0.787 nan 8.310 nan 0.000 0.469 151 T N -3.291 111.219 114.554 -0.074 0.000 3.054 151 T HA 0.518 4.875 4.350 0.012 0.000 0.255 151 T C 1.447 176.249 174.700 0.171 0.000 1.035 151 T CA 0.497 62.638 62.100 0.068 0.000 0.941 151 T CB -0.136 68.750 68.868 0.029 0.000 1.026 151 T HN 1.170 nan 8.240 nan 0.000 0.533 152 G N 2.632 111.493 108.800 0.102 0.000 2.233 152 G HA2 -0.262 3.705 3.960 0.012 0.000 0.270 152 G HA3 -0.262 3.705 3.960 0.012 0.000 0.270 152 G C 0.028 174.987 174.900 0.099 0.000 1.011 152 G CA 0.044 45.208 45.100 0.106 0.000 0.762 152 G HN 0.681 nan 8.290 nan 0.000 0.511 153 R N -0.648 119.927 120.500 0.124 0.000 2.664 153 R HA 0.719 5.067 4.340 0.012 0.000 0.286 153 R C -0.230 176.160 176.300 0.150 0.000 0.967 153 R CA -1.126 55.046 56.100 0.120 0.000 0.933 153 R CB 1.973 32.359 30.300 0.144 0.000 1.146 153 R HN 0.304 nan 8.270 nan 0.000 0.468 154 I N 0.856 121.445 120.570 0.031 0.000 2.404 154 I HA 0.237 4.414 4.170 0.012 0.000 0.293 154 I C -0.701 175.394 176.117 -0.037 0.000 0.992 154 I CA -0.850 60.436 61.300 -0.024 0.000 1.149 154 I CB 1.307 39.227 38.000 -0.132 0.000 1.315 154 I HN 0.571 nan 8.210 nan 0.000 0.446 155 H N 7.848 126.902 119.070 -0.027 0.000 2.467 155 H HA 0.470 5.033 4.556 0.012 0.000 0.326 155 H C -2.325 172.976 175.328 -0.045 0.000 1.094 155 H CA -1.784 54.198 56.048 -0.109 0.000 1.253 155 H CB 1.291 30.953 29.762 -0.168 0.000 1.439 155 H HN 0.331 nan 8.280 nan 0.000 0.479 156 P HA -0.051 nan 4.420 nan 0.000 0.264 156 P C -0.062 177.223 177.300 -0.025 0.000 1.193 156 P CA 0.500 63.533 63.100 -0.111 0.000 0.763 156 P CB 0.761 32.367 31.700 -0.155 0.000 0.810 157 L N 2.013 123.045 121.223 -0.318 0.000 2.878 157 L HA 0.212 4.559 4.340 0.012 0.000 0.253 157 L C 2.232 179.009 176.870 -0.154 0.000 1.135 157 L CA -0.024 54.736 54.840 -0.133 0.000 0.943 157 L CB -0.228 41.821 42.059 -0.017 0.000 1.307 157 L HN 0.293 nan 8.230 nan 0.000 0.545 158 K N 1.832 121.971 120.400 -0.436 0.000 1.991 158 K HA -0.167 4.160 4.320 0.012 0.000 0.212 158 K C 2.177 178.727 176.600 -0.083 0.000 1.049 158 K CA 1.782 57.927 56.287 -0.236 0.000 0.932 158 K CB -0.083 32.244 32.500 -0.289 0.000 0.717 158 K HN 0.228 nan 8.250 nan 0.000 0.441 159 A N 1.315 124.068 122.820 -0.113 0.000 1.883 159 A HA -0.173 4.154 4.320 0.012 0.000 0.217 159 A C 2.148 179.646 177.584 -0.143 0.000 1.186 159 A CA 1.832 53.812 52.037 -0.094 0.000 0.624 159 A CB -0.731 18.219 19.000 -0.083 0.000 0.822 159 A HN 0.410 nan 8.150 nan 0.000 0.444 160 I N -0.318 120.131 120.570 -0.203 0.000 2.208 160 I HA -0.239 3.938 4.170 0.012 0.000 0.245 160 I C 2.704 178.478 176.117 -0.571 0.000 1.097 160 I CA 1.204 62.271 61.300 -0.387 0.000 1.363 160 I CB -0.677 37.044 38.000 -0.465 0.000 1.051 160 I HN 0.407 nan 8.210 nan 0.000 0.413 161 G N 0.306 108.873 108.800 -0.388 0.000 2.421 161 G HA2 -0.230 3.737 3.960 0.012 0.000 0.216 161 G HA3 -0.230 3.737 3.960 0.012 0.000 0.216 161 G C 1.524 176.384 174.900 -0.066 0.000 1.171 161 G CA 0.651 45.670 45.100 -0.135 0.000 0.775 161 G HN 0.418 nan 8.290 nan 0.000 0.543 162 E N 0.467 120.643 120.200 -0.039 0.000 2.110 162 E HA -0.004 4.354 4.350 0.012 0.000 0.193 162 E C 2.863 179.423 176.600 -0.067 0.000 0.988 162 E CA 0.718 57.104 56.400 -0.023 0.000 0.804 162 E CB -0.143 29.551 29.700 -0.009 0.000 0.745 162 E HN 0.427 nan 8.360 nan 0.000 0.458 163 A N 0.602 123.349 122.820 -0.123 0.000 1.929 163 A HA -0.154 4.173 4.320 0.012 0.000 0.216 163 A C 2.367 179.869 177.584 -0.138 0.000 1.176 163 A CA 0.934 52.894 52.037 -0.128 0.000 0.628 163 A CB -0.677 18.233 19.000 -0.150 0.000 0.816 163 A HN 0.354 nan 8.150 nan 0.000 0.444 164 C N -1.107 118.076 119.300 -0.194 0.000 2.429 164 C HA -0.054 4.413 4.460 0.012 0.000 0.277 164 C C 2.758 177.710 174.990 -0.064 0.000 1.262 164 C CA 1.357 60.285 59.018 -0.150 0.000 1.733 164 C CB -1.209 26.423 27.740 -0.179 0.000 2.010 164 C HN 0.706 nan 8.230 nan 0.000 0.483 165 R N 1.345 121.822 120.500 -0.038 0.000 2.075 165 R HA -0.111 4.236 4.340 0.012 0.000 0.232 165 R C 2.380 178.670 176.300 -0.016 0.000 1.126 165 R CA 2.349 58.446 56.100 -0.005 0.000 0.963 165 R CB -1.109 29.202 30.300 0.018 0.000 0.858 165 R HN 0.579 nan 8.270 nan 0.000 0.435 166 T N -1.356 113.180 114.554 -0.029 0.000 2.867 166 T HA -0.106 4.251 4.350 0.012 0.000 0.268 166 T C 1.479 176.159 174.700 -0.032 0.000 1.057 166 T CA 1.532 63.615 62.100 -0.027 0.000 1.136 166 T CB -0.183 68.668 68.868 -0.028 0.000 0.874 166 T HN 0.262 nan 8.240 nan 0.000 0.466 167 E N 0.555 120.727 120.200 -0.045 0.000 2.479 167 E HA 0.137 4.494 4.350 0.012 0.000 0.193 167 E C 0.532 177.108 176.600 -0.040 0.000 1.049 167 E CA 0.257 56.628 56.400 -0.048 0.000 0.870 167 E CB -0.350 29.309 29.700 -0.068 0.000 0.944 167 E HN 0.506 nan 8.360 nan 0.000 0.492 168 D N -1.100 119.282 120.400 -0.030 0.000 2.870 168 D HA -0.225 4.423 4.640 0.012 0.000 0.228 168 D C -0.816 175.470 176.300 -0.024 0.000 1.147 168 D CA 0.855 54.842 54.000 -0.021 0.000 0.757 168 D CB -1.286 39.503 40.800 -0.017 0.000 1.091 168 D HN 0.275 nan 8.370 nan 0.000 0.429 169 A N 0.025 122.826 122.820 -0.031 0.000 2.316 169 A HA 0.640 4.967 4.320 0.012 0.000 0.284 169 A C 0.399 177.988 177.584 0.008 0.000 1.115 169 A CA -0.506 51.517 52.037 -0.024 0.000 0.812 169 A CB 0.692 19.661 19.000 -0.051 0.000 1.064 169 A HN 0.289 nan 8.150 nan 0.000 0.489 170 L N 2.232 123.467 121.223 0.020 0.000 2.281 170 L HA 0.269 4.616 4.340 0.012 0.000 0.285 170 L C -0.615 176.336 176.870 0.136 0.000 1.074 170 L CA -0.249 54.620 54.840 0.049 0.000 0.817 170 L CB 0.426 42.483 42.059 -0.004 0.000 1.168 170 L HN 0.679 nan 8.230 nan 0.000 0.434 171 F N 5.875 125.799 119.950 -0.043 0.000 2.371 171 F HA 0.488 5.023 4.527 0.013 0.000 0.363 171 F C -0.143 175.631 175.800 -0.044 0.000 1.122 171 F CA -1.291 56.684 58.000 -0.042 0.000 1.129 171 F CB 0.445 39.428 39.000 -0.028 0.000 1.173 171 F HN 0.211 nan 8.300 nan 0.000 0.489 172 I N 6.922 127.473 120.570 -0.030 0.000 2.339 172 I HA 0.368 4.545 4.170 0.012 0.000 0.290 172 I C -0.856 175.073 176.117 -0.313 0.000 0.994 172 I CA -0.887 60.301 61.300 -0.188 0.000 1.191 172 I CB 1.637 39.578 38.000 -0.098 0.000 1.343 172 I HN 0.165 nan 8.210 nan 0.000 0.458 173 V N 4.862 124.556 119.914 -0.367 0.000 2.495 173 V HA 0.236 4.363 4.120 0.012 0.000 0.298 173 V C -0.336 175.673 176.094 -0.141 0.000 1.031 173 V CA -0.645 61.466 62.300 -0.316 0.000 0.871 173 V CB 2.116 33.666 31.823 -0.455 0.000 0.988 173 V HN 0.649 nan 8.190 nan 0.000 0.432 174 D N 4.270 124.633 120.400 -0.063 0.000 2.411 174 D HA 0.370 5.017 4.640 0.012 0.000 0.225 174 D C 0.432 176.757 176.300 0.041 0.000 1.156 174 D CA -0.283 53.706 54.000 -0.019 0.000 0.874 174 D CB 1.572 42.364 40.800 -0.013 0.000 1.034 174 D HN 0.632 nan 8.370 nan 0.000 0.502 175 A N 3.802 126.665 122.820 0.071 0.000 2.684 175 A HA 0.217 4.545 4.320 0.012 0.000 0.288 175 A C 1.769 179.396 177.584 0.072 0.000 1.337 175 A CA -0.359 51.769 52.037 0.150 0.000 0.946 175 A CB -0.039 19.087 19.000 0.209 0.000 1.093 175 A HN 0.460 nan 8.150 nan 0.000 0.543 176 V N -0.302 119.610 119.914 -0.003 0.000 2.332 176 V HA -0.274 3.853 4.120 0.012 0.000 0.248 176 V C 2.720 178.772 176.094 -0.070 0.000 1.055 176 V CA 2.475 64.745 62.300 -0.050 0.000 1.038 176 V CB -0.497 31.259 31.823 -0.113 0.000 0.651 176 V HN 0.666 nan 8.190 nan 0.000 0.450 177 A N -0.480 122.282 122.820 -0.096 0.000 2.267 177 A HA 0.056 4.383 4.320 0.012 0.000 0.213 177 A C 2.138 179.681 177.584 -0.069 0.000 1.192 177 A CA 1.102 53.079 52.037 -0.100 0.000 0.851 177 A CB -0.244 18.664 19.000 -0.154 0.000 0.881 177 A HN 0.603 nan 8.150 nan 0.000 0.494 178 T N -3.086 111.442 114.554 -0.043 0.000 3.018 178 T HA 0.263 4.620 4.350 0.012 0.000 0.246 178 T C 0.592 175.273 174.700 -0.031 0.000 1.026 178 T CA -0.148 61.922 62.100 -0.051 0.000 1.081 178 T CB -0.446 68.392 68.868 -0.050 0.000 0.970 178 T HN 0.118 nan 8.240 nan 0.000 0.475 179 I N 3.115 123.680 120.570 -0.010 0.000 2.752 179 I HA 0.401 4.578 4.170 0.012 0.000 0.289 179 I C 1.478 177.562 176.117 -0.056 0.000 1.197 179 I CA 1.190 62.453 61.300 -0.062 0.000 1.432 179 I CB -0.136 37.769 38.000 -0.159 0.000 1.359 179 I HN 0.661 nan 8.210 nan 0.000 0.571 180 G N 4.219 113.027 108.800 0.013 0.000 2.199 180 G HA2 -0.239 3.728 3.960 0.012 0.000 0.254 180 G HA3 -0.239 3.728 3.960 0.012 0.000 0.254 180 G C 0.819 175.748 174.900 0.050 0.000 0.982 180 G CA 0.429 45.565 45.100 0.061 0.000 0.632 180 G HN 1.291 nan 8.290 nan 0.000 0.529 181 G N -1.511 107.260 108.800 -0.049 0.000 2.709 181 G HA2 0.386 4.353 3.960 0.012 0.000 0.197 181 G HA3 0.386 4.353 3.960 0.012 0.000 0.197 181 G C 0.356 175.131 174.900 -0.210 0.000 1.111 181 G CA 1.039 45.899 45.100 -0.400 0.000 0.716 181 G HN 0.975 nan 8.290 nan 0.000 0.754 182 C N 1.088 120.187 119.300 -0.336 0.000 2.712 182 C HA 0.597 5.064 4.460 0.012 0.000 0.308 182 C C -0.201 174.185 174.990 -1.006 0.000 1.201 182 C CA -1.325 57.366 59.018 -0.545 0.000 1.554 182 C CB 2.084 29.681 27.740 -0.239 0.000 2.117 182 C HN 0.313 nan 8.230 nan 0.000 0.480 183 E N 1.203 120.688 120.200 -1.192 0.000 2.652 183 E HA 0.136 4.493 4.350 0.012 0.000 0.255 183 E C -0.773 175.704 176.600 -0.204 0.000 0.952 183 E CA 0.702 56.623 56.400 -0.800 0.000 0.947 183 E CB 0.490 30.064 29.700 -0.210 0.000 0.912 183 E HN 0.475 nan 8.360 nan 0.000 0.489 184 V N 4.975 124.718 119.914 -0.285 0.000 2.524 184 V HA 0.213 4.340 4.120 0.012 0.000 0.297 184 V C -0.274 175.492 176.094 -0.548 0.000 1.035 184 V CA -0.730 61.401 62.300 -0.283 0.000 0.867 184 V CB 1.590 33.397 31.823 -0.027 0.000 1.004 184 V HN 0.481 nan 8.190 nan 0.000 0.426 185 K N 3.988 123.664 120.400 -1.207 0.000 2.540 185 K HA 0.408 4.735 4.320 0.012 0.000 0.218 185 K C 0.660 176.885 176.600 -0.626 0.000 1.017 185 K CA -0.456 55.271 56.287 -0.933 0.000 1.029 185 K CB 1.902 33.646 32.500 -1.260 0.000 1.348 185 K HN 0.391 nan 8.250 nan 0.000 0.508 186 V N 1.427 121.181 119.914 -0.267 0.000 2.252 186 V HA -0.318 3.809 4.120 0.012 0.000 0.249 186 V C 1.360 177.406 176.094 -0.080 0.000 1.056 186 V CA 2.039 64.263 62.300 -0.126 0.000 1.022 186 V CB -0.172 31.596 31.823 -0.093 0.000 0.641 186 V HN 0.655 nan 8.190 nan 0.000 0.445 187 D N -0.623 119.723 120.400 -0.090 0.000 2.103 187 D HA -0.105 4.543 4.640 0.012 0.000 0.199 187 D C 2.258 178.549 176.300 -0.016 0.000 0.978 187 D CA 1.029 55.009 54.000 -0.034 0.000 0.829 187 D CB -0.280 40.501 40.800 -0.031 0.000 0.981 187 D HN 0.505 nan 8.370 nan 0.000 0.464 188 E N -0.421 119.723 120.200 -0.094 0.000 2.118 188 E HA -0.154 4.203 4.350 0.012 0.000 0.195 188 E C 1.031 177.750 176.600 0.199 0.000 0.992 188 E CA 0.702 57.088 56.400 -0.024 0.000 0.804 188 E CB -0.014 29.611 29.700 -0.125 0.000 0.741 188 E HN 0.392 nan 8.360 nan 0.000 0.458 189 W N 0.554 121.874 121.300 0.034 0.000 3.330 189 W HA 0.236 4.904 4.660 0.012 0.000 0.348 189 W C 0.047 176.629 176.519 0.105 0.000 1.205 189 W CA -0.451 56.929 57.345 0.059 0.000 1.841 189 W CB -0.139 29.348 29.460 0.046 0.000 1.084 189 W HN -0.066 nan 8.180 nan 0.000 0.665 190 K N 0.234 120.791 120.400 0.260 0.000 3.071 190 K HA -0.234 4.093 4.320 0.012 0.000 0.262 190 K C 0.077 176.840 176.600 0.271 0.000 0.977 190 K CA 0.415 56.822 56.287 0.199 0.000 0.721 190 K CB -1.973 30.621 32.500 0.157 0.000 1.293 190 K HN 0.183 nan 8.250 nan 0.000 0.475 191 I N 1.057 121.753 120.570 0.211 0.000 2.496 191 I HA -0.041 4.136 4.170 0.012 0.000 0.285 191 I C 1.555 177.684 176.117 0.021 0.000 1.080 191 I CA 0.103 61.442 61.300 0.066 0.000 1.404 191 I CB 0.676 38.608 38.000 -0.114 0.000 1.403 191 I HN 0.161 nan 8.210 nan 0.000 0.539 192 D N 5.180 125.594 120.400 0.022 0.000 2.240 192 D HA 0.148 4.795 4.640 0.012 0.000 0.206 192 D C 0.403 176.688 176.300 -0.024 0.000 0.963 192 D CA 0.656 54.667 54.000 0.019 0.000 0.863 192 D CB 0.676 41.505 40.800 0.048 0.000 0.973 192 D HN 0.591 nan 8.370 nan 0.000 0.501 193 A N 0.237 122.997 122.820 -0.101 0.000 2.488 193 A HA 0.686 5.013 4.320 0.012 0.000 0.298 193 A C -1.397 176.048 177.584 -0.232 0.000 1.044 193 A CA -0.456 51.504 52.037 -0.127 0.000 0.693 193 A CB 2.041 20.974 19.000 -0.111 0.000 1.272 193 A HN 0.056 nan 8.150 nan 0.000 0.402 194 A N 1.298 123.922 122.820 -0.327 0.000 2.435 194 A HA 0.873 5.200 4.320 0.012 0.000 0.304 194 A C -1.187 176.214 177.584 -0.306 0.000 1.064 194 A CA -0.414 51.433 52.037 -0.317 0.000 0.727 194 A CB 0.878 19.681 19.000 -0.328 0.000 1.284 194 A HN 0.850 nan 8.150 nan 0.000 0.415 195 I N 1.079 121.587 120.570 -0.105 0.000 2.498 195 I HA 0.598 4.775 4.170 0.012 0.000 0.290 195 I C 0.760 176.949 176.117 0.119 0.000 1.032 195 I CA 0.087 61.371 61.300 -0.028 0.000 1.073 195 I CB 2.307 40.266 38.000 -0.068 0.000 1.251 195 I HN 0.788 nan 8.210 nan 0.000 0.426 196 G N 2.647 111.582 108.800 0.224 0.000 2.753 196 G HA2 0.855 4.822 3.960 0.012 0.000 0.285 196 G HA3 0.855 4.822 3.960 0.012 0.000 0.285 196 G C -0.673 174.260 174.900 0.054 0.000 1.344 196 G CA -0.717 44.469 45.100 0.145 0.000 1.050 196 G HN 0.819 nan 8.290 nan 0.000 0.532 197 G N -2.580 106.228 108.800 0.014 0.000 2.733 197 G HA2 0.508 4.476 3.960 0.012 0.000 0.288 197 G HA3 0.508 4.476 3.960 0.012 0.000 0.288 197 G C 0.494 175.396 174.900 0.004 0.000 1.373 197 G CA 0.653 45.758 45.100 0.009 0.000 0.895 197 G HN 0.958 nan 8.290 nan 0.000 0.479 198 T N -2.594 111.972 114.554 0.020 0.000 3.034 198 T HA 0.018 4.375 4.350 0.012 0.000 0.248 198 T C 1.649 176.367 174.700 0.030 0.000 1.040 198 T CA 1.042 63.157 62.100 0.025 0.000 1.107 198 T CB 0.172 69.066 68.868 0.044 0.000 0.932 198 T HN 0.494 nan 8.240 nan 0.000 0.474 199 Q N 1.258 121.077 119.800 0.033 0.000 2.320 199 Q HA 0.289 4.636 4.340 0.012 0.000 0.201 199 Q C 0.731 176.756 176.000 0.042 0.000 0.910 199 Q CA 0.170 55.998 55.803 0.042 0.000 0.946 199 Q CB 0.112 28.878 28.738 0.046 0.000 1.062 199 Q HN 0.448 nan 8.270 nan 0.000 0.503 200 K N -0.009 120.409 120.400 0.030 0.000 4.183 200 K HA 0.235 4.562 4.320 0.012 0.000 0.171 200 K C 1.734 178.370 176.600 0.061 0.000 1.146 200 K CA 0.398 56.705 56.287 0.034 0.000 1.795 200 K CB -0.167 32.333 32.500 -0.002 0.000 2.483 200 K HN 0.039 nan 8.250 nan 0.000 0.523 201 C N 1.899 121.228 119.300 0.048 0.000 2.437 201 C HA 0.063 4.531 4.460 0.012 0.000 0.283 201 C C 2.335 177.377 174.990 0.086 0.000 1.424 201 C CA 0.425 59.493 59.018 0.084 0.000 1.782 201 C CB -1.075 26.661 27.740 -0.007 0.000 1.833 201 C HN 0.393 nan 8.230 nan 0.000 0.532 202 L N 0.262 121.512 121.223 0.044 0.000 2.492 202 L HA 0.019 4.366 4.340 0.012 0.000 0.223 202 L C 1.419 178.326 176.870 0.060 0.000 1.132 202 L CA 0.372 55.234 54.840 0.037 0.000 0.850 202 L CB -0.557 41.501 42.059 -0.002 0.000 0.966 202 L HN 0.204 nan 8.230 nan 0.000 0.454 203 S N -0.028 115.718 115.700 0.076 0.000 3.631 203 S HA -0.120 4.357 4.470 0.012 0.000 0.366 203 S C -0.035 174.596 174.600 0.051 0.000 0.993 203 S CA 0.108 58.357 58.200 0.082 0.000 1.167 203 S CB -1.100 62.175 63.200 0.124 0.000 0.909 203 S HN 0.183 nan 8.310 nan 0.000 0.478 204 V N 1.433 121.375 119.914 0.046 0.000 2.628 204 V HA 0.436 4.563 4.120 0.012 0.000 0.306 204 V C -2.071 174.052 176.094 0.049 0.000 1.045 204 V CA -2.181 60.145 62.300 0.043 0.000 0.905 204 V CB 1.855 33.704 31.823 0.044 0.000 0.997 204 V HN 0.021 nan 8.190 nan 0.000 0.436 205 P HA -0.016 nan 4.420 nan 0.000 0.264 205 P C 0.023 177.359 177.300 0.060 0.000 1.179 205 P CA 0.543 63.676 63.100 0.055 0.000 0.763 205 P CB 0.362 32.097 31.700 0.058 0.000 0.806 206 S N 2.433 118.169 115.700 0.059 0.000 2.566 206 S HA 0.328 4.805 4.470 0.012 0.000 0.280 206 S C 1.160 175.803 174.600 0.071 0.000 1.343 206 S CA 1.081 59.318 58.200 0.061 0.000 1.036 206 S CB -0.853 62.384 63.200 0.061 0.000 0.866 206 S HN 0.883 nan 8.310 nan 0.000 0.526 207 G N 2.625 111.472 108.800 0.078 0.000 2.155 207 G HA2 -0.101 3.867 3.960 0.012 0.000 0.135 207 G HA3 -0.101 3.867 3.960 0.012 0.000 0.135 207 G C -0.382 174.586 174.900 0.114 0.000 1.023 207 G CA -0.024 45.133 45.100 0.095 0.000 0.688 207 G HN 0.685 nan 8.290 nan 0.000 0.499 208 M N -0.536 119.126 119.600 0.103 0.000 2.578 208 M HA 0.654 5.141 4.480 0.012 0.000 0.276 208 M C -1.290 175.060 176.300 0.084 0.000 1.245 208 M CA -0.433 54.935 55.300 0.114 0.000 0.871 208 M CB 2.489 35.163 32.600 0.124 0.000 1.722 208 M HN 0.806 nan 8.290 nan 0.000 0.473 209 A N 3.157 126.023 122.820 0.078 0.000 2.605 209 A HA 0.703 5.030 4.320 0.012 0.000 0.293 209 A C -2.853 174.747 177.584 0.027 0.000 1.216 209 A CA -1.287 50.779 52.037 0.048 0.000 0.742 209 A CB 0.446 19.468 19.000 0.037 0.000 1.170 209 A HN 0.323 nan 8.150 nan 0.000 0.443 210 P HA 0.424 nan 4.420 nan 0.000 0.276 210 P C -0.304 177.057 177.300 0.102 0.000 1.230 210 P CA 0.278 63.414 63.100 0.059 0.000 0.776 210 P CB 0.942 32.705 31.700 0.105 0.000 0.888 211 I N -0.934 119.559 120.570 -0.128 0.000 2.892 211 I HA 0.826 5.004 4.170 0.012 0.000 0.306 211 I C -0.982 174.792 176.117 -0.571 0.000 1.078 211 I CA -0.851 60.250 61.300 -0.332 0.000 1.032 211 I CB 2.764 40.562 38.000 -0.337 0.000 1.229 211 I HN 0.212 nan 8.210 nan 0.000 0.435 212 T N 2.766 116.892 114.554 -0.712 0.000 2.923 212 T HA 0.747 5.104 4.350 0.012 0.000 0.311 212 T C -1.775 172.710 174.700 -0.359 0.000 1.183 212 T CA -0.400 61.310 62.100 -0.651 0.000 1.020 212 T CB 1.454 69.830 68.868 -0.821 0.000 1.165 212 T HN 0.813 nan 8.240 nan 0.000 0.482 213 Y N 1.528 121.716 120.300 -0.187 0.000 2.624 213 Y HA 0.708 5.265 4.550 0.012 0.000 0.334 213 Y C -0.611 175.325 175.900 0.058 0.000 1.155 213 Y CA -1.538 56.487 58.100 -0.125 0.000 1.046 213 Y CB 0.368 38.717 38.460 -0.185 0.000 1.316 213 Y HN 0.679 nan 8.280 nan 0.000 0.457 214 N N -0.300 118.543 118.700 0.239 0.000 2.538 214 N HA 0.223 4.970 4.740 0.012 0.000 0.292 214 N C 0.413 176.072 175.510 0.248 0.000 1.262 214 N CA -0.279 52.926 53.050 0.259 0.000 0.976 214 N CB 0.537 39.110 38.487 0.144 0.000 1.161 214 N HN 0.870 nan 8.380 nan 0.000 0.598 215 E N -0.400 119.978 120.200 0.296 0.000 2.118 215 E HA -0.157 4.200 4.350 0.012 0.000 0.195 215 E C 1.546 178.154 176.600 0.014 0.000 0.992 215 E CA 0.966 57.465 56.400 0.165 0.000 0.804 215 E CB 0.033 29.878 29.700 0.242 0.000 0.741 215 E HN 0.444 nan 8.360 nan 0.000 0.458 216 R N 0.097 120.619 120.500 0.036 0.000 2.073 216 R HA -0.123 4.224 4.340 0.012 0.000 0.234 216 R C 2.457 178.719 176.300 -0.064 0.000 1.134 216 R CA 1.142 57.239 56.100 -0.006 0.000 0.952 216 R CB -0.426 29.881 30.300 0.012 0.000 0.850 216 R HN 0.080 nan 8.270 nan 0.000 0.433 217 V N 0.993 120.863 119.914 -0.073 0.000 2.343 217 V HA -0.225 3.902 4.120 0.012 0.000 0.247 217 V C 2.467 178.369 176.094 -0.320 0.000 1.051 217 V CA 1.917 64.103 62.300 -0.190 0.000 1.036 217 V CB -0.661 31.028 31.823 -0.222 0.000 0.654 217 V HN 0.399 nan 8.190 nan 0.000 0.451 218 A N -0.407 122.212 122.820 -0.336 0.000 1.972 218 A HA -0.249 4.079 4.320 0.012 0.000 0.219 218 A C 1.973 179.369 177.584 -0.314 0.000 1.169 218 A CA 1.958 53.691 52.037 -0.506 0.000 0.635 218 A CB -0.566 17.777 19.000 -1.095 0.000 0.810 218 A HN 0.534 nan 8.150 nan 0.000 0.446 219 D N -0.351 119.928 120.400 -0.202 0.000 2.117 219 D HA -0.100 4.547 4.640 0.012 0.000 0.197 219 D C 2.046 178.280 176.300 -0.110 0.000 0.987 219 D CA 1.381 55.315 54.000 -0.111 0.000 0.829 219 D CB -0.322 40.443 40.800 -0.059 0.000 0.961 219 D HN 0.204 nan 8.370 nan 0.000 0.460 220 V N 0.951 120.787 119.914 -0.131 0.000 2.358 220 V HA -0.187 3.940 4.120 0.012 0.000 0.246 220 V C 2.487 178.498 176.094 -0.138 0.000 1.047 220 V CA 0.949 63.178 62.300 -0.119 0.000 1.035 220 V CB -0.259 31.490 31.823 -0.124 0.000 0.658 220 V HN 0.189 nan 8.190 nan 0.000 0.452 221 I N 0.505 120.954 120.570 -0.202 0.000 2.179 221 I HA -0.256 3.921 4.170 0.012 0.000 0.242 221 I C 2.634 178.676 176.117 -0.124 0.000 1.088 221 I CA 1.575 62.756 61.300 -0.198 0.000 1.357 221 I CB -0.547 37.271 38.000 -0.304 0.000 1.051 221 I HN 0.292 nan 8.210 nan 0.000 0.409 222 A N 0.612 123.363 122.820 -0.114 0.000 2.024 222 A HA -0.138 4.189 4.320 0.012 0.000 0.220 222 A C 2.394 179.955 177.584 -0.038 0.000 1.164 222 A CA 1.624 53.626 52.037 -0.058 0.000 0.643 222 A CB -0.718 18.258 19.000 -0.039 0.000 0.806 222 A HN 0.453 nan 8.150 nan 0.000 0.451 223 A N -0.936 121.856 122.820 -0.047 0.000 2.216 223 A HA 0.107 4.434 4.320 0.012 0.000 0.214 223 A C 1.330 178.900 177.584 -0.023 0.000 1.160 223 A CA 0.560 52.579 52.037 -0.030 0.000 0.725 223 A CB -0.127 18.854 19.000 -0.032 0.000 0.784 223 A HN 0.585 nan 8.150 nan 0.000 0.472 244 R N 1.566 122.075 120.500 0.015 0.000 2.474 244 R HA 0.018 4.365 4.340 0.012 0.000 0.290 244 R C -1.919 174.396 176.300 0.025 0.000 0.918 244 R CA -0.303 55.811 56.100 0.022 0.000 1.130 244 R CB -0.119 30.195 30.300 0.025 0.000 0.881 244 R HN 0.363 nan 8.270 nan 0.000 0.416 245 P HA -0.117 nan 4.420 nan 0.000 0.263 245 P C -0.273 177.059 177.300 0.053 0.000 1.175 245 P CA 0.214 63.341 63.100 0.045 0.000 0.761 245 P CB 0.280 32.013 31.700 0.055 0.000 0.794 246 I N 2.942 123.540 120.570 0.045 0.000 2.668 246 I HA -0.067 4.110 4.170 0.012 0.000 0.285 246 I C 1.786 177.975 176.117 0.119 0.000 1.168 246 I CA 0.741 62.073 61.300 0.053 0.000 1.424 246 I CB -0.499 37.515 38.000 0.025 0.000 1.377 246 I HN 0.416 nan 8.210 nan 0.000 0.560 247 T N 3.605 118.280 114.554 0.200 0.000 2.759 247 T HA -0.137 4.220 4.350 0.012 0.000 0.269 247 T C 1.093 175.944 174.700 0.251 0.000 1.042 247 T CA 1.234 63.487 62.100 0.256 0.000 1.140 247 T CB -0.035 69.034 68.868 0.336 0.000 0.864 247 T HN 0.622 nan 8.240 nan 0.000 0.455 248 S N 1.226 117.114 115.700 0.313 0.000 2.411 248 S HA 0.228 4.705 4.470 0.012 0.000 0.294 248 S C 1.039 175.753 174.600 0.189 0.000 1.115 248 S CA -0.730 57.622 58.200 0.254 0.000 1.071 248 S CB 0.508 63.944 63.200 0.392 0.000 0.967 248 S HN 0.362 nan 8.310 nan 0.000 0.488 249 N N 4.374 123.163 118.700 0.148 0.000 2.094 249 N HA -0.234 4.513 4.740 0.012 0.000 0.191 249 N C 1.447 177.125 175.510 0.280 0.000 1.023 249 N CA 2.080 55.238 53.050 0.180 0.000 0.857 249 N CB -0.409 38.160 38.487 0.138 0.000 1.013 249 N HN 0.838 nan 8.380 nan 0.000 0.426 250 Y N -1.039 119.257 120.300 -0.005 0.000 2.373 250 Y HA 0.044 4.601 4.550 0.011 0.000 0.293 250 Y C 0.501 176.416 175.900 0.024 0.000 1.129 250 Y CA 1.007 59.053 58.100 -0.090 0.000 1.226 250 Y CB -0.009 38.215 38.460 -0.393 0.000 1.000 250 Y HN 0.055 nan 8.280 nan 0.000 0.549 251 F N 0.164 120.245 119.950 0.218 0.000 2.639 251 F HA 0.182 4.716 4.527 0.012 0.000 0.300 251 F C 0.209 176.010 175.800 0.000 0.000 1.109 251 F CA -0.893 57.158 58.000 0.086 0.000 1.335 251 F CB -0.499 38.568 39.000 0.111 0.000 1.014 251 F HN -0.093 nan 8.300 nan 0.000 0.537 252 D N 1.245 121.732 120.400 0.145 0.000 2.352 252 D HA 0.120 4.768 4.640 0.012 0.000 0.245 252 D C 1.256 177.527 176.300 -0.048 0.000 1.224 252 D CA 0.207 54.226 54.000 0.032 0.000 0.879 252 D CB 0.748 41.572 40.800 0.039 0.000 1.057 252 D HN 0.211 nan 8.370 nan 0.000 0.491 253 L N 2.724 123.937 121.223 -0.016 0.000 2.291 253 L HA -0.129 4.219 4.340 0.012 0.000 0.214 253 L C 2.366 179.260 176.870 0.040 0.000 1.120 253 L CA 0.762 55.628 54.840 0.045 0.000 0.799 253 L CB -0.391 41.660 42.059 -0.014 0.000 0.925 253 L HN 0.380 nan 8.230 nan 0.000 0.446 254 S N -0.939 114.749 115.700 -0.020 0.000 2.447 254 S HA -0.171 4.307 4.470 0.012 0.000 0.233 254 S C 1.757 176.366 174.600 0.015 0.000 1.006 254 S CA 0.765 58.964 58.200 -0.002 0.000 0.957 254 S CB -0.050 63.141 63.200 -0.015 0.000 0.773 254 S HN 0.533 nan 8.310 nan 0.000 0.507 255 Q N -0.068 119.706 119.800 -0.044 0.000 2.394 255 Q HA 0.360 4.707 4.340 0.012 0.000 0.218 255 Q C 2.040 177.964 176.000 -0.126 0.000 0.907 255 Q CA 0.208 55.964 55.803 -0.080 0.000 0.919 255 Q CB -0.059 28.581 28.738 -0.163 0.000 1.051 255 Q HN 0.473 nan 8.270 nan 0.000 0.538 256 L N 1.495 122.612 121.223 -0.177 0.000 2.141 256 L HA -0.191 4.156 4.340 0.012 0.000 0.209 256 L C 2.401 179.334 176.870 0.105 0.000 1.094 256 L CA 1.345 56.202 54.840 0.029 0.000 0.763 256 L CB -0.328 41.799 42.059 0.113 0.000 0.908 256 L HN 0.334 nan 8.230 nan 0.000 0.437 257 E N -0.539 119.732 120.200 0.119 0.000 2.107 257 E HA -0.215 4.143 4.350 0.012 0.000 0.191 257 E C 1.228 177.932 176.600 0.173 0.000 0.982 257 E CA 1.180 57.681 56.400 0.169 0.000 0.809 257 E CB -0.240 29.670 29.700 0.350 0.000 0.756 257 E HN 0.390 nan 8.360 nan 0.000 0.459 258 D N 0.505 120.992 120.400 0.146 0.000 2.117 258 D HA -0.165 4.482 4.640 0.012 0.000 0.197 258 D C 1.657 178.020 176.300 0.106 0.000 0.987 258 D CA 0.926 54.998 54.000 0.120 0.000 0.829 258 D CB -0.482 40.382 40.800 0.107 0.000 0.961 258 D HN 0.218 nan 8.370 nan 0.000 0.460 259 Y N -0.294 120.022 120.300 0.028 0.000 2.081 259 Y HA -0.214 4.342 4.550 0.010 0.000 0.280 259 Y C 0.803 176.564 175.900 -0.231 0.000 1.163 259 Y CA 1.408 59.468 58.100 -0.068 0.000 1.135 259 Y CB -0.227 38.237 38.460 0.007 0.000 0.970 259 Y HN -0.016 nan 8.280 nan 0.000 0.498 260 W N 1.519 122.793 121.300 -0.043 0.000 1.889 260 W HA 0.405 5.073 4.660 0.013 0.000 0.373 260 W C -0.166 176.291 176.519 -0.103 0.000 0.663 260 W CA 0.516 57.778 57.345 -0.138 0.000 2.177 260 W CB -0.122 29.108 29.460 -0.385 0.000 1.819 260 W HN -0.002 nan 8.180 nan 0.000 0.505 261 S N -2.794 112.921 115.700 0.026 0.000 2.663 261 S HA 0.168 4.645 4.470 0.012 0.000 0.264 261 S C 0.377 174.954 174.600 -0.039 0.000 1.112 261 S CA -0.900 57.310 58.200 0.017 0.000 0.823 261 S CB 1.236 64.475 63.200 0.066 0.000 1.111 261 S HN 0.076 nan 8.310 nan 0.000 0.476 262 E N 0.567 120.752 120.200 -0.026 0.000 2.153 262 E HA -0.069 4.288 4.350 0.012 0.000 0.194 262 E C 1.989 178.559 176.600 -0.051 0.000 0.988 262 E CA 1.196 57.571 56.400 -0.041 0.000 0.811 262 E CB -0.190 29.494 29.700 -0.028 0.000 0.746 262 E HN 0.542 nan 8.360 nan 0.000 0.466 263 R N 0.945 121.426 120.500 -0.032 0.000 2.154 263 R HA -0.166 4.181 4.340 0.012 0.000 0.248 263 R C -0.031 176.228 176.300 -0.070 0.000 1.155 263 R CA 0.945 57.024 56.100 -0.035 0.000 0.979 263 R CB 0.027 30.328 30.300 0.002 0.000 0.869 263 R HN -0.051 nan 8.270 nan 0.000 0.452 264 R N -0.100 120.338 120.500 -0.105 0.000 3.225 264 R HA -0.201 4.146 4.340 0.012 0.000 0.245 264 R C -0.696 175.572 176.300 -0.054 0.000 0.928 264 R CA 0.539 56.541 56.100 -0.163 0.000 0.632 264 R CB -2.605 27.617 30.300 -0.130 0.000 1.038 264 R HN 0.254 nan 8.270 nan 0.000 0.461 265 L N 1.013 122.250 121.223 0.023 0.000 2.477 265 L HA 0.069 4.417 4.340 0.012 0.000 0.272 265 L C 0.970 178.023 176.870 0.306 0.000 1.157 265 L CA 0.439 55.359 54.840 0.133 0.000 0.889 265 L CB 0.250 42.396 42.059 0.145 0.000 1.158 265 L HN 0.283 nan 8.230 nan 0.000 0.473 266 N N 3.385 122.256 118.700 0.286 0.000 2.814 266 N HA -0.108 4.640 4.740 0.012 0.000 0.304 266 N C 1.065 176.765 175.510 0.318 0.000 1.211 266 N CA 0.036 53.321 53.050 0.392 0.000 1.158 266 N CB -0.032 38.671 38.487 0.360 0.000 1.458 266 N HN 0.769 nan 8.380 nan 0.000 0.519 267 H N 1.840 121.076 119.070 0.277 0.000 2.448 267 H HA -0.029 4.534 4.556 0.012 0.000 0.292 267 H C -0.360 175.047 175.328 0.131 0.000 1.035 267 H CA 1.214 57.368 56.048 0.176 0.000 1.349 267 H CB 0.403 30.299 29.762 0.224 0.000 1.425 267 H HN 0.761 nan 8.280 nan 0.000 0.539 268 H N -3.386 115.520 119.070 -0.275 0.000 3.005 268 H HA 0.227 4.791 4.556 0.013 0.000 0.311 268 H C -1.324 173.887 175.328 -0.195 0.000 1.366 268 H CA -0.703 55.170 56.048 -0.291 0.000 1.210 268 H CB 0.428 29.948 29.762 -0.403 0.000 1.894 268 H HN -0.164 nan 8.280 nan 0.000 0.520 269 T N 2.138 116.602 114.554 -0.150 0.000 2.863 269 T HA 0.110 4.468 4.350 0.012 0.000 0.299 269 T C 0.205 174.844 174.700 -0.103 0.000 0.973 269 T CA -0.227 61.764 62.100 -0.182 0.000 0.994 269 T CB 0.027 68.820 68.868 -0.126 0.000 0.961 269 T HN 0.600 nan 8.240 nan 0.000 0.552 270 E N 2.748 122.834 120.200 -0.190 0.000 2.537 270 E HA 0.129 4.486 4.350 0.012 0.000 0.269 270 E C 0.071 176.760 176.600 0.149 0.000 1.038 270 E CA 0.008 56.481 56.400 0.123 0.000 0.977 270 E CB 0.330 30.248 29.700 0.362 0.000 0.973 270 E HN 0.649 nan 8.360 nan 0.000 0.456 271 A N 4.126 127.090 122.820 0.241 0.000 2.527 271 A HA 0.219 4.546 4.320 0.012 0.000 0.313 271 A C 1.310 178.978 177.584 0.141 0.000 1.410 271 A CA 0.173 52.300 52.037 0.149 0.000 1.060 271 A CB -0.572 18.529 19.000 0.167 0.000 1.137 271 A HN 0.841 nan 8.150 nan 0.000 0.542 272 T N 1.017 115.560 114.554 -0.018 0.000 2.544 272 T HA -0.252 4.105 4.350 0.012 0.000 0.264 272 T C 1.712 176.229 174.700 -0.306 0.000 1.096 272 T CA 2.556 64.551 62.100 -0.176 0.000 1.181 272 T CB -1.093 67.542 68.868 -0.387 0.000 0.864 272 T HN 0.453 nan 8.240 nan 0.000 0.415 273 T N 2.041 116.446 114.554 -0.248 0.000 2.720 273 T HA -0.005 4.352 4.350 0.012 0.000 0.268 273 T C 2.101 176.822 174.700 0.036 0.000 1.037 273 T CA 1.551 63.573 62.100 -0.130 0.000 1.144 273 T CB -0.370 68.498 68.868 -0.001 0.000 0.864 273 T HN 0.206 nan 8.240 nan 0.000 0.444 274 M N 0.446 120.084 119.600 0.065 0.000 2.229 274 M HA 0.080 4.567 4.480 0.012 0.000 0.264 274 M C 2.256 178.650 176.300 0.157 0.000 1.063 274 M CA 0.925 56.296 55.300 0.119 0.000 1.114 274 M CB -1.226 31.450 32.600 0.126 0.000 1.387 274 M HN 0.222 nan 8.290 nan 0.000 0.420 275 L N -0.394 120.937 121.223 0.179 0.000 2.056 275 L HA -0.167 4.180 4.340 0.012 0.000 0.207 275 L C 2.189 179.207 176.870 0.246 0.000 1.078 275 L CA 1.777 56.743 54.840 0.211 0.000 0.749 275 L CB -0.980 41.210 42.059 0.219 0.000 0.901 275 L HN 0.141 nan 8.230 nan 0.000 0.433 276 Y N 0.067 120.456 120.300 0.149 0.000 2.128 276 Y HA -0.208 4.343 4.550 0.002 0.000 0.284 276 Y C 2.652 178.595 175.900 0.070 0.000 1.154 276 Y CA 0.909 59.070 58.100 0.101 0.000 1.149 276 Y CB -1.527 36.998 38.460 0.107 0.000 0.976 276 Y HN 0.315 nan 8.280 nan 0.000 0.505 277 A N -0.403 122.570 122.820 0.255 0.000 1.898 277 A HA -0.140 4.187 4.320 0.012 0.000 0.216 277 A C 2.320 179.968 177.584 0.108 0.000 1.181 277 A CA 1.464 53.590 52.037 0.149 0.000 0.620 277 A CB -1.082 17.989 19.000 0.119 0.000 0.819 277 A HN 0.388 nan 8.150 nan 0.000 0.442 278 L N -0.302 120.991 121.223 0.116 0.000 2.017 278 L HA -0.134 4.213 4.340 0.012 0.000 0.208 278 L C 2.447 179.358 176.870 0.068 0.000 1.073 278 L CA 2.145 57.035 54.840 0.083 0.000 0.745 278 L CB -0.589 41.525 42.059 0.092 0.000 0.894 278 L HN 0.357 nan 8.230 nan 0.000 0.432 279 R N -0.091 120.464 120.500 0.092 0.000 2.113 279 R HA -0.197 4.150 4.340 0.012 0.000 0.244 279 R C 2.099 178.425 176.300 0.043 0.000 1.142 279 R CA 2.036 58.178 56.100 0.070 0.000 0.953 279 R CB -0.485 29.871 30.300 0.094 0.000 0.860 279 R HN 0.501 nan 8.270 nan 0.000 0.438 280 E N -1.061 119.169 120.200 0.049 0.000 2.072 280 E HA -0.066 4.292 4.350 0.012 0.000 0.190 280 E C 1.912 178.522 176.600 0.016 0.000 0.982 280 E CA 1.237 57.651 56.400 0.023 0.000 0.803 280 E CB -0.485 29.226 29.700 0.018 0.000 0.755 280 E HN 0.551 nan 8.360 nan 0.000 0.453 281 G N 1.204 110.019 108.800 0.025 0.000 2.402 281 G HA2 -0.214 3.753 3.960 0.012 0.000 0.216 281 G HA3 -0.214 3.753 3.960 0.012 0.000 0.216 281 G C 1.745 176.649 174.900 0.007 0.000 1.162 281 G CA 0.950 46.061 45.100 0.017 0.000 0.777 281 G HN 0.282 nan 8.290 nan 0.000 0.539 282 V N 0.789 120.703 119.914 0.001 0.000 2.427 282 V HA -0.058 4.070 4.120 0.012 0.000 0.248 282 V C 2.632 178.717 176.094 -0.016 0.000 1.051 282 V CA 2.361 64.650 62.300 -0.018 0.000 1.048 282 V CB -0.433 31.365 31.823 -0.041 0.000 0.666 282 V HN 0.436 nan 8.190 nan 0.000 0.456 283 R N -0.360 120.136 120.500 -0.006 0.000 2.119 283 R HA -0.172 4.176 4.340 0.012 0.000 0.246 283 R C 2.235 178.529 176.300 -0.011 0.000 1.146 283 R CA 2.503 58.597 56.100 -0.009 0.000 0.962 283 R CB -0.445 29.852 30.300 -0.006 0.000 0.863 283 R HN 0.608 nan 8.270 nan 0.000 0.442 284 L N 0.396 121.617 121.223 -0.003 0.000 2.093 284 L HA -0.126 4.221 4.340 0.012 0.000 0.208 284 L C 2.646 179.518 176.870 0.003 0.000 1.085 284 L CA 1.067 55.910 54.840 0.004 0.000 0.755 284 L CB -0.676 41.393 42.059 0.016 0.000 0.904 284 L HN 0.231 nan 8.230 nan 0.000 0.435 285 V N 0.266 120.178 119.914 -0.004 0.000 2.332 285 V HA -0.270 3.857 4.120 0.012 0.000 0.248 285 V C 2.206 178.269 176.094 -0.052 0.000 1.055 285 V CA 1.815 64.102 62.300 -0.021 0.000 1.038 285 V CB -0.239 31.569 31.823 -0.025 0.000 0.651 285 V HN 0.374 nan 8.190 nan 0.000 0.450 286 L N -0.373 120.821 121.223 -0.048 0.000 2.179 286 L HA -0.038 4.309 4.340 0.012 0.000 0.208 286 L C 2.748 179.589 176.870 -0.047 0.000 1.096 286 L CA 1.684 56.490 54.840 -0.056 0.000 0.779 286 L CB -0.630 41.401 42.059 -0.046 0.000 0.922 286 L HN 0.394 nan 8.230 nan 0.000 0.443 287 E N 0.204 120.385 120.200 -0.032 0.000 2.077 287 E HA -0.276 4.081 4.350 0.012 0.000 0.193 287 E C 2.034 178.617 176.600 -0.028 0.000 0.989 287 E CA 1.237 57.623 56.400 -0.024 0.000 0.800 287 E CB 0.066 29.758 29.700 -0.013 0.000 0.746 287 E HN 0.436 nan 8.360 nan 0.000 0.452 288 E N 0.030 120.214 120.200 -0.028 0.000 2.106 288 E HA -0.077 4.280 4.350 0.012 0.000 0.192 288 E C 0.282 176.843 176.600 -0.065 0.000 0.984 288 E CA 0.756 57.138 56.400 -0.030 0.000 0.806 288 E CB 0.146 29.838 29.700 -0.012 0.000 0.750 288 E HN 0.226 nan 8.360 nan 0.000 0.458 289 G N -0.205 108.537 108.800 -0.095 0.000 3.209 289 G HA2 -0.197 3.770 3.960 0.012 0.000 0.686 289 G HA3 -0.197 3.770 3.960 0.012 0.000 0.686 289 G C 0.262 175.013 174.900 -0.248 0.000 1.065 289 G CA -0.146 44.874 45.100 -0.134 0.000 0.812 289 G HN 0.173 nan 8.290 nan 0.000 0.573 290 L N 1.319 122.345 121.223 -0.327 0.000 1.956 290 L HA -0.173 4.174 4.340 0.012 0.000 0.216 290 L C 2.922 179.119 176.870 -1.121 0.000 1.073 290 L CA 2.533 56.947 54.840 -0.711 0.000 0.762 290 L CB -0.487 41.302 42.059 -0.450 0.000 0.889 290 L HN 0.847 nan 8.230 nan 0.000 0.433 291 E N -0.603 119.280 120.200 -0.528 0.000 2.097 291 E HA -0.211 4.146 4.350 0.012 0.000 0.196 291 E C 2.069 178.563 176.600 -0.177 0.000 1.000 291 E CA 1.890 58.146 56.400 -0.239 0.000 0.804 291 E CB -0.178 29.497 29.700 -0.042 0.000 0.740 291 E HN 0.516 nan 8.360 nan 0.000 0.454 292 T N 0.599 115.050 114.554 -0.172 0.000 2.708 292 T HA -0.175 4.183 4.350 0.012 0.000 0.266 292 T C 1.851 176.512 174.700 -0.066 0.000 1.037 292 T CA 1.295 63.344 62.100 -0.084 0.000 1.146 292 T CB -0.171 68.656 68.868 -0.069 0.000 0.865 292 T HN 0.134 nan 8.240 nan 0.000 0.435 293 R N -0.082 120.317 120.500 -0.169 0.000 2.096 293 R HA -0.084 4.263 4.340 0.012 0.000 0.235 293 R C 2.049 178.445 176.300 0.161 0.000 1.127 293 R CA 1.344 57.426 56.100 -0.029 0.000 0.968 293 R CB -0.329 29.905 30.300 -0.111 0.000 0.861 293 R HN 0.307 nan 8.270 nan 0.000 0.440 294 F N 1.060 121.071 119.950 0.101 0.000 2.102 294 F HA -0.140 4.394 4.527 0.012 0.000 0.298 294 F C 2.399 178.281 175.800 0.136 0.000 1.105 294 F CA 1.555 59.606 58.000 0.086 0.000 1.239 294 F CB -1.178 37.848 39.000 0.043 0.000 0.991 294 F HN 0.189 nan 8.300 nan 0.000 0.474 295 E N 0.681 121.031 120.200 0.250 0.000 2.106 295 E HA -0.191 4.166 4.350 0.012 0.000 0.192 295 E C 2.396 179.095 176.600 0.165 0.000 0.984 295 E CA 1.065 57.567 56.400 0.170 0.000 0.806 295 E CB -0.296 29.457 29.700 0.089 0.000 0.750 295 E HN 0.100 nan 8.360 nan 0.000 0.458 296 R N -0.294 120.310 120.500 0.173 0.000 2.081 296 R HA -0.181 4.166 4.340 0.012 0.000 0.235 296 R C 1.769 178.209 176.300 0.234 0.000 1.131 296 R CA 1.990 58.197 56.100 0.178 0.000 0.960 296 R CB -0.635 29.771 30.300 0.177 0.000 0.856 296 R HN 0.404 nan 8.270 nan 0.000 0.436 297 H N -0.194 119.005 119.070 0.215 0.000 2.353 297 H HA 0.001 4.564 4.556 0.012 0.000 0.300 297 H C 2.291 177.717 175.328 0.163 0.000 1.090 297 H CA 2.038 58.213 56.048 0.213 0.000 1.327 297 H CB 0.007 29.886 29.762 0.196 0.000 1.383 297 H HN 0.173 nan 8.280 nan 0.000 0.508 298 R N -0.597 120.055 120.500 0.254 0.000 2.092 298 R HA -0.141 4.206 4.340 0.012 0.000 0.231 298 R C 2.176 178.542 176.300 0.111 0.000 1.119 298 R CA 1.219 57.414 56.100 0.158 0.000 0.970 298 R CB -0.369 30.014 30.300 0.138 0.000 0.864 298 R HN 0.580 nan 8.270 nan 0.000 0.440 299 H N 0.214 119.265 119.070 -0.031 0.000 2.321 299 H HA -0.145 4.418 4.556 0.012 0.000 0.300 299 H C 1.690 176.903 175.328 -0.192 0.000 1.087 299 H CA 1.545 57.501 56.048 -0.153 0.000 1.319 299 H CB 0.165 29.782 29.762 -0.243 0.000 1.379 299 H HN 0.320 nan 8.280 nan 0.000 0.501 300 H N 0.357 119.376 119.070 -0.084 0.000 2.389 300 H HA -0.107 4.456 4.556 0.012 0.000 0.299 300 H C 2.285 177.566 175.328 -0.079 0.000 1.081 300 H CA 1.230 57.218 56.048 -0.100 0.000 1.345 300 H CB -0.205 29.545 29.762 -0.020 0.000 1.393 300 H HN 0.619 nan 8.280 nan 0.000 0.520 301 E N 1.173 121.416 120.200 0.072 0.000 2.085 301 E HA -0.161 4.196 4.350 0.012 0.000 0.194 301 E C 2.334 178.922 176.600 -0.021 0.000 0.994 301 E CA 1.058 57.483 56.400 0.042 0.000 0.801 301 E CB 0.035 29.776 29.700 0.068 0.000 0.743 301 E HN 0.361 nan 8.360 nan 0.000 0.453 302 A N 1.208 123.993 122.820 -0.058 0.000 1.902 302 A HA -0.058 4.270 4.320 0.012 0.000 0.217 302 A C 2.411 179.889 177.584 -0.177 0.000 1.181 302 A CA 1.814 53.795 52.037 -0.094 0.000 0.623 302 A CB -0.740 18.217 19.000 -0.071 0.000 0.818 302 A HN 0.437 nan 8.150 nan 0.000 0.443 303 A N -0.566 122.062 122.820 -0.320 0.000 1.898 303 A HA 0.010 4.337 4.320 0.012 0.000 0.216 303 A C 2.136 179.596 177.584 -0.206 0.000 1.181 303 A CA 1.626 53.397 52.037 -0.443 0.000 0.620 303 A CB -0.610 17.770 19.000 -1.034 0.000 0.819 303 A HN 0.643 nan 8.150 nan 0.000 0.442 304 L N -0.093 121.070 121.223 -0.100 0.000 1.989 304 L HA -0.105 4.242 4.340 0.012 0.000 0.211 304 L C 2.722 179.569 176.870 -0.040 0.000 1.071 304 L CA 2.294 57.111 54.840 -0.038 0.000 0.749 304 L CB -0.751 41.307 42.059 -0.002 0.000 0.890 304 L HN 0.348 nan 8.230 nan 0.000 0.431 305 A N -0.450 122.347 122.820 -0.039 0.000 1.917 305 A HA -0.220 4.107 4.320 0.012 0.000 0.219 305 A C 2.438 180.002 177.584 -0.034 0.000 1.182 305 A CA 2.248 54.269 52.037 -0.025 0.000 0.633 305 A CB -1.299 17.689 19.000 -0.020 0.000 0.819 305 A HN 0.621 nan 8.150 nan 0.000 0.448 306 A N -0.770 122.015 122.820 -0.060 0.000 1.930 306 A HA 0.193 4.521 4.320 0.012 0.000 0.217 306 A C 2.395 179.952 177.584 -0.045 0.000 1.175 306 A CA 1.824 53.827 52.037 -0.057 0.000 0.627 306 A CB -1.301 17.648 19.000 -0.085 0.000 0.815 306 A HN 0.713 nan 8.150 nan 0.000 0.443 307 G N 0.336 109.106 108.800 -0.050 0.000 2.433 307 G HA2 -0.146 3.821 3.960 0.012 0.000 0.216 307 G HA3 -0.146 3.821 3.960 0.012 0.000 0.216 307 G C 1.411 176.296 174.900 -0.025 0.000 1.186 307 G CA 1.109 46.188 45.100 -0.034 0.000 0.779 307 G HN 0.322 nan 8.290 nan 0.000 0.543 308 I N 1.276 121.833 120.570 -0.022 0.000 2.151 308 I HA -0.185 3.992 4.170 0.012 0.000 0.243 308 I C 2.536 178.654 176.117 0.002 0.000 1.080 308 I CA 1.526 62.821 61.300 -0.008 0.000 1.339 308 I CB -1.006 36.998 38.000 0.007 0.000 1.039 308 I HN 0.234 nan 8.210 nan 0.000 0.409 309 K N 0.849 121.248 120.400 -0.002 0.000 2.032 309 K HA -0.164 4.163 4.320 0.012 0.000 0.209 309 K C 2.123 178.723 176.600 -0.000 0.000 1.048 309 K CA 1.741 58.029 56.287 0.001 0.000 0.927 309 K CB -0.043 32.454 32.500 -0.005 0.000 0.712 309 K HN 0.286 nan 8.250 nan 0.000 0.441 310 A N 0.897 123.713 122.820 -0.007 0.000 2.067 310 A HA -0.116 4.211 4.320 0.012 0.000 0.219 310 A C 1.950 179.534 177.584 -0.000 0.000 1.158 310 A CA 1.113 53.147 52.037 -0.005 0.000 0.661 310 A CB -0.378 18.617 19.000 -0.008 0.000 0.801 310 A HN 0.437 nan 8.150 nan 0.000 0.452 311 M N -1.067 118.532 119.600 -0.002 0.000 2.630 311 M HA 0.097 4.585 4.480 0.012 0.000 0.254 311 M C 1.272 177.579 176.300 0.012 0.000 1.092 311 M CA 1.075 56.375 55.300 -0.000 0.000 1.087 311 M CB -0.063 32.529 32.600 -0.013 0.000 1.453 311 M HN 0.630 nan 8.290 nan 0.000 0.509 312 G N 1.039 109.849 108.800 0.015 0.000 2.157 312 G HA2 -0.233 3.734 3.960 0.012 0.000 0.248 312 G HA3 -0.233 3.734 3.960 0.012 0.000 0.248 312 G C -0.059 174.862 174.900 0.036 0.000 0.979 312 G CA 0.062 45.176 45.100 0.023 0.000 0.650 312 G HN 0.450 nan 8.290 nan 0.000 0.529 313 L N 0.165 121.414 121.223 0.043 0.000 2.421 313 L HA 0.690 5.037 4.340 0.012 0.000 0.263 313 L C 1.044 177.949 176.870 0.059 0.000 1.122 313 L CA -0.979 53.902 54.840 0.068 0.000 0.804 313 L CB 0.783 42.898 42.059 0.094 0.000 1.150 313 L HN 0.020 nan 8.230 nan 0.000 0.457 314 R N 1.699 122.242 120.500 0.071 0.000 2.732 314 R HA 0.632 4.979 4.340 0.012 0.000 0.278 314 R C -1.021 175.329 176.300 0.083 0.000 0.976 314 R CA -0.905 55.231 56.100 0.059 0.000 0.963 314 R CB 1.928 32.259 30.300 0.052 0.000 1.150 314 R HN 0.482 nan 8.270 nan 0.000 0.478 315 L N 2.244 123.508 121.223 0.069 0.000 2.334 315 L HA 0.432 4.779 4.340 0.012 0.000 0.275 315 L C -0.031 176.910 176.870 0.119 0.000 1.036 315 L CA -0.827 54.072 54.840 0.099 0.000 0.807 315 L CB 0.942 43.039 42.059 0.063 0.000 1.231 315 L HN 0.451 nan 8.230 nan 0.000 0.438 316 F N 1.801 121.761 119.950 0.018 0.000 2.389 316 F HA 0.633 5.167 4.527 0.012 0.000 0.337 316 F C 0.681 176.491 175.800 0.016 0.000 1.112 316 F CA 0.705 58.712 58.000 0.012 0.000 1.192 316 F CB 1.116 40.122 39.000 0.010 0.000 1.185 316 F HN 0.613 nan 8.300 nan 0.000 0.552 317 G N 3.807 111.956 108.800 -1.084 0.000 2.710 317 G HA2 -0.148 3.819 3.960 0.012 0.000 0.668 317 G HA3 -0.148 3.819 3.960 0.012 0.000 0.668 317 G C -1.366 173.307 174.900 -0.378 0.000 1.320 317 G CA -0.557 44.005 45.100 -0.895 0.000 0.860 317 G HN 0.916 nan 8.290 nan 0.000 0.538 318 D N -0.243 119.999 120.400 -0.264 0.000 2.346 318 D HA 0.250 4.898 4.640 0.012 0.000 0.260 318 D C 1.185 177.415 176.300 -0.117 0.000 1.252 318 D CA 0.065 53.966 54.000 -0.165 0.000 0.895 318 D CB 1.038 41.752 40.800 -0.143 0.000 1.097 318 D HN 0.403 nan 8.370 nan 0.000 0.489 319 D N 1.256 121.599 120.400 -0.095 0.000 2.310 319 D HA -0.144 4.503 4.640 0.012 0.000 0.212 319 D C 1.834 178.100 176.300 -0.057 0.000 0.965 319 D CA 1.050 55.011 54.000 -0.064 0.000 0.879 319 D CB 0.395 41.166 40.800 -0.049 0.000 0.921 319 D HN 0.377 nan 8.370 nan 0.000 0.510 320 S N -0.960 114.698 115.700 -0.070 0.000 2.522 320 S HA -0.101 4.376 4.470 0.012 0.000 0.227 320 S C 1.662 176.213 174.600 -0.082 0.000 0.986 320 S CA 0.531 58.689 58.200 -0.069 0.000 0.929 320 S CB -0.500 62.657 63.200 -0.073 0.000 0.769 320 S HN 0.462 nan 8.310 nan 0.000 0.529 321 C N 0.388 119.633 119.300 -0.092 0.000 2.859 321 C HA 0.530 4.997 4.460 0.012 0.000 0.256 321 C C 0.258 175.211 174.990 -0.062 0.000 1.660 321 C CA -1.530 57.426 59.018 -0.103 0.000 1.755 321 C CB -1.669 25.972 27.740 -0.165 0.000 3.127 321 C HN 0.420 nan 8.230 nan 0.000 0.494 322 K N 2.029 122.405 120.400 -0.040 0.000 2.412 322 K HA 0.195 4.522 4.320 0.012 0.000 0.284 322 K C 0.263 176.858 176.600 -0.008 0.000 1.046 322 K CA -0.147 56.134 56.287 -0.011 0.000 0.999 322 K CB 0.400 32.898 32.500 -0.003 0.000 0.941 322 K HN 0.669 nan 8.250 nan 0.000 0.474 323 M N 7.550 127.152 119.600 0.003 0.000 2.284 323 M HA 0.022 4.510 4.480 0.012 0.000 0.351 323 M C -1.871 174.435 176.300 0.010 0.000 1.443 323 M CA -1.030 54.264 55.300 -0.011 0.000 1.031 323 M CB 0.934 33.532 32.600 -0.004 0.000 1.893 323 M HN 0.477 nan 8.290 nan 0.000 0.456 324 P HA -0.121 nan 4.420 nan 0.000 0.220 324 P C 0.730 178.080 177.300 0.083 0.000 1.148 324 P CA 0.927 64.056 63.100 0.049 0.000 0.803 324 P CB 0.157 31.892 31.700 0.059 0.000 0.782 325 V N -1.752 118.206 119.914 0.074 0.000 3.621 325 V HA 0.085 4.212 4.120 0.012 0.000 0.285 325 V C 0.613 176.757 176.094 0.083 0.000 1.346 325 V CA 0.353 62.722 62.300 0.116 0.000 1.104 325 V CB 0.432 32.322 31.823 0.113 0.000 0.913 325 V HN -0.170 nan 8.190 nan 0.000 0.432 326 V N -0.398 119.552 119.914 0.061 0.000 2.709 326 V HA 0.494 4.621 4.120 0.012 0.000 0.308 326 V C -0.325 175.808 176.094 0.065 0.000 1.062 326 V CA -0.263 62.072 62.300 0.059 0.000 0.901 326 V CB 2.305 34.157 31.823 0.050 0.000 1.003 326 V HN 0.252 nan 8.190 nan 0.000 0.425 327 T N 3.194 117.789 114.554 0.068 0.000 2.812 327 T HA 0.326 4.683 4.350 0.012 0.000 0.282 327 T C -0.527 174.234 174.700 0.101 0.000 0.990 327 T CA -0.265 61.881 62.100 0.076 0.000 0.960 327 T CB 0.958 69.861 68.868 0.058 0.000 0.948 327 T HN 0.680 nan 8.240 nan 0.000 0.438 328 C N 4.290 123.668 119.300 0.131 0.000 2.203 328 C HA 0.526 4.993 4.460 0.012 0.000 0.325 328 C C 0.536 175.633 174.990 0.178 0.000 1.156 328 C CA -0.975 58.138 59.018 0.159 0.000 1.597 328 C CB -1.042 26.844 27.740 0.244 0.000 2.148 328 C HN 0.668 nan 8.230 nan 0.000 0.472 329 V N 4.149 124.178 119.914 0.192 0.000 2.407 329 V HA 0.204 4.331 4.120 0.012 0.000 0.278 329 V C 0.448 176.654 176.094 0.186 0.000 1.037 329 V CA -0.302 62.137 62.300 0.232 0.000 0.900 329 V CB 0.936 32.946 31.823 0.311 0.000 0.983 329 V HN 0.768 nan 8.190 nan 0.000 0.459 330 E N 3.985 124.263 120.200 0.129 0.000 2.366 330 E HA 0.195 4.552 4.350 0.012 0.000 0.266 330 E C -0.426 176.115 176.600 -0.098 0.000 1.015 330 E CA -0.082 56.322 56.400 0.006 0.000 0.906 330 E CB 0.816 30.551 29.700 0.059 0.000 0.979 330 E HN 0.524 nan 8.360 nan 0.000 0.443 331 I N 6.359 126.667 120.570 -0.437 0.000 2.517 331 I HA 0.056 4.234 4.170 0.012 0.000 0.285 331 I C -1.906 174.080 176.117 -0.218 0.000 1.106 331 I CA -1.701 59.218 61.300 -0.634 0.000 1.402 331 I CB 0.138 37.583 38.000 -0.925 0.000 1.399 331 I HN 0.247 nan 8.210 nan 0.000 0.535 332 P HA 0.109 nan 4.420 nan 0.000 0.272 332 P C 0.172 177.461 177.300 -0.018 0.000 1.223 332 P CA -0.342 62.758 63.100 -0.000 0.000 0.784 332 P CB 0.501 32.237 31.700 0.061 0.000 0.923 333 G N 1.130 109.924 108.800 -0.009 0.000 2.163 333 G HA2 0.207 4.174 3.960 0.012 0.000 0.239 333 G HA3 0.207 4.174 3.960 0.012 0.000 0.239 333 G C 1.130 176.035 174.900 0.009 0.000 1.148 333 G CA 0.316 45.412 45.100 -0.006 0.000 0.880 333 G HN 0.939 nan 8.290 nan 0.000 0.466 334 G N 1.074 109.876 108.800 0.005 0.000 2.175 334 G HA2 -0.175 3.792 3.960 0.012 0.000 0.265 334 G HA3 -0.175 3.792 3.960 0.012 0.000 0.265 334 G C 0.455 175.384 174.900 0.048 0.000 0.979 334 G CA 1.015 46.129 45.100 0.023 0.000 0.663 334 G HN 1.985 nan 8.290 nan 0.000 0.533 335 I N -1.608 118.989 120.570 0.046 0.000 2.359 335 I HA 0.722 4.899 4.170 0.012 0.000 0.294 335 I C -0.304 175.844 176.117 0.052 0.000 0.987 335 I CA -1.999 59.353 61.300 0.086 0.000 1.225 335 I CB 1.715 39.784 38.000 0.116 0.000 1.366 335 I HN -0.050 nan 8.210 nan 0.000 0.466 336 D N 4.547 125.006 120.400 0.099 0.000 2.325 336 D HA 0.271 4.918 4.640 0.012 0.000 0.251 336 D C 1.119 177.467 176.300 0.079 0.000 1.196 336 D CA 0.191 54.235 54.000 0.073 0.000 0.866 336 D CB 1.787 42.655 40.800 0.114 0.000 1.101 336 D HN 0.854 nan 8.370 nan 0.000 0.476 337 G N 3.620 112.433 108.800 0.022 0.000 2.464 337 G HA2 -0.174 3.793 3.960 0.012 0.000 0.217 337 G HA3 -0.174 3.793 3.960 0.012 0.000 0.217 337 G C 1.226 176.299 174.900 0.288 0.000 1.138 337 G CA 0.147 45.318 45.100 0.119 0.000 0.793 337 G HN 0.425 nan 8.290 nan 0.000 0.539 338 E N 0.869 121.155 120.200 0.142 0.000 2.107 338 E HA -0.076 4.281 4.350 0.012 0.000 0.191 338 E C 2.675 179.376 176.600 0.168 0.000 0.982 338 E CA 0.973 57.473 56.400 0.168 0.000 0.809 338 E CB -0.424 29.366 29.700 0.151 0.000 0.756 338 E HN 0.393 nan 8.360 nan 0.000 0.459 339 S N 0.106 115.904 115.700 0.164 0.000 2.387 339 S HA -0.075 4.402 4.470 0.012 0.000 0.226 339 S C 2.105 176.810 174.600 0.175 0.000 1.026 339 S CA 0.871 59.196 58.200 0.209 0.000 0.972 339 S CB -0.045 63.340 63.200 0.308 0.000 0.814 339 S HN 0.046 nan 8.310 nan 0.000 0.477 340 V N 2.261 122.178 119.914 0.004 0.000 2.295 340 V HA -0.111 4.017 4.120 0.012 0.000 0.246 340 V C 2.708 178.771 176.094 -0.052 0.000 1.049 340 V CA 2.223 64.429 62.300 -0.156 0.000 1.024 340 V CB -0.759 30.951 31.823 -0.189 0.000 0.648 340 V HN 0.546 nan 8.190 nan 0.000 0.447 341 R N 0.084 120.624 120.500 0.066 0.000 2.120 341 R HA -0.175 4.172 4.340 0.012 0.000 0.234 341 R C 1.858 178.190 176.300 0.053 0.000 1.123 341 R CA 2.011 58.133 56.100 0.035 0.000 0.975 341 R CB -0.286 30.106 30.300 0.153 0.000 0.866 341 R HN 0.506 nan 8.270 nan 0.000 0.446 342 D N 0.169 120.627 120.400 0.096 0.000 2.137 342 D HA -0.156 4.492 4.640 0.012 0.000 0.202 342 D C 1.808 178.166 176.300 0.097 0.000 0.970 342 D CA 1.163 55.222 54.000 0.097 0.000 0.837 342 D CB -0.182 40.684 40.800 0.108 0.000 0.981 342 D HN 0.291 nan 8.370 nan 0.000 0.475 343 M N 0.120 119.794 119.600 0.124 0.000 2.159 343 M HA -0.156 4.331 4.480 0.012 0.000 0.263 343 M C 1.760 178.158 176.300 0.164 0.000 1.063 343 M CA 0.936 56.327 55.300 0.150 0.000 1.110 343 M CB 0.096 32.832 32.600 0.227 0.000 1.374 343 M HN -0.024 nan 8.290 nan 0.000 0.411 344 L N 0.499 121.777 121.223 0.092 0.000 2.017 344 L HA -0.179 4.169 4.340 0.012 0.000 0.208 344 L C 2.178 179.102 176.870 0.091 0.000 1.073 344 L CA 1.654 56.526 54.840 0.053 0.000 0.745 344 L CB -1.209 40.761 42.059 -0.148 0.000 0.894 344 L HN 0.363 nan 8.230 nan 0.000 0.432 345 L N -0.723 120.530 121.223 0.051 0.000 2.056 345 L HA -0.038 4.309 4.340 0.012 0.000 0.207 345 L C 2.422 179.334 176.870 0.070 0.000 1.078 345 L CA 2.007 56.877 54.840 0.051 0.000 0.749 345 L CB -0.902 41.184 42.059 0.045 0.000 0.901 345 L HN 0.225 nan 8.230 nan 0.000 0.433 346 A N -1.505 121.359 122.820 0.074 0.000 1.929 346 A HA -0.115 4.212 4.320 0.012 0.000 0.216 346 A C 2.103 179.707 177.584 0.033 0.000 1.176 346 A CA 1.184 53.254 52.037 0.054 0.000 0.628 346 A CB -0.302 18.730 19.000 0.052 0.000 0.816 346 A HN 0.540 nan 8.150 nan 0.000 0.444 347 Q N -1.273 118.553 119.800 0.043 0.000 2.134 347 Q HA 0.105 4.452 4.340 0.012 0.000 0.195 347 Q C 1.464 177.357 176.000 -0.179 0.000 0.958 347 Q CA 1.205 56.951 55.803 -0.095 0.000 0.840 347 Q CB -0.377 28.271 28.738 -0.150 0.000 0.918 347 Q HN 0.748 nan 8.270 nan 0.000 0.467 348 F N -0.523 119.420 119.950 -0.012 0.000 2.731 348 F HA 0.303 4.837 4.527 0.012 0.000 0.298 348 F C 1.413 177.195 175.800 -0.030 0.000 1.106 348 F CA 0.427 58.413 58.000 -0.024 0.000 1.329 348 F CB 0.468 39.331 39.000 -0.228 0.000 1.100 348 F HN 0.224 nan 8.300 nan 0.000 0.592 349 G N 1.525 110.399 108.800 0.124 0.000 2.148 349 G HA2 -0.317 3.650 3.960 0.012 0.000 0.254 349 G HA3 -0.317 3.650 3.960 0.012 0.000 0.254 349 G C 0.221 175.134 174.900 0.023 0.000 0.981 349 G CA -0.095 45.057 45.100 0.086 0.000 0.670 349 G HN 0.315 nan 8.290 nan 0.000 0.528 350 I N 1.042 121.575 120.570 -0.063 0.000 2.352 350 I HA 0.283 4.460 4.170 0.012 0.000 0.290 350 I C 0.543 176.598 176.117 -0.104 0.000 1.036 350 I CA -0.193 60.994 61.300 -0.188 0.000 1.336 350 I CB 1.264 39.009 38.000 -0.425 0.000 1.407 350 I HN 0.115 nan 8.210 nan 0.000 0.497 351 E N 7.979 128.137 120.200 -0.068 0.000 2.109 351 E HA 0.479 4.837 4.350 0.012 0.000 0.278 351 E C -0.828 175.746 176.600 -0.044 0.000 0.954 351 E CA -0.522 55.860 56.400 -0.030 0.000 0.779 351 E CB 1.240 30.948 29.700 0.013 0.000 1.093 351 E HN 0.559 nan 8.360 nan 0.000 0.401 352 I N -0.253 120.288 120.570 -0.047 0.000 3.264 352 I HA 0.832 5.010 4.170 0.012 0.000 0.309 352 I C -0.642 175.501 176.117 0.044 0.000 1.099 352 I CA -1.273 60.012 61.300 -0.025 0.000 0.989 352 I CB 1.880 39.826 38.000 -0.090 0.000 1.250 352 I HN 0.399 nan 8.210 nan 0.000 0.478 353 A N 1.739 124.605 122.820 0.076 0.000 2.312 353 A HA 0.733 5.060 4.320 0.012 0.000 0.326 353 A C -0.063 177.580 177.584 0.098 0.000 1.172 353 A CA -0.447 51.647 52.037 0.095 0.000 0.821 353 A CB 1.092 20.140 19.000 0.080 0.000 1.166 353 A HN 0.786 nan 8.150 nan 0.000 0.493 354 S N -0.068 115.629 115.700 -0.005 0.000 2.552 354 S HA 0.677 5.154 4.470 0.012 0.000 0.271 354 S C 0.315 174.680 174.600 -0.392 0.000 1.168 354 S CA -0.391 57.665 58.200 -0.241 0.000 1.026 354 S CB 0.695 63.569 63.200 -0.544 0.000 1.120 354 S HN 0.750 nan 8.310 nan 0.000 0.514 355 S N 0.081 115.374 115.700 -0.680 0.000 2.536 355 S HA 0.720 5.197 4.470 0.012 0.000 0.287 355 S C -1.698 172.406 174.600 -0.826 0.000 1.101 355 S CA -0.494 57.396 58.200 -0.516 0.000 0.950 355 S CB 0.634 63.657 63.200 -0.295 0.000 1.056 355 S HN 0.409 nan 8.310 nan 0.000 0.481 356 F N 1.339 121.298 119.950 0.014 0.000 2.529 356 F HA 0.796 5.330 4.527 0.012 0.000 0.320 356 F C 0.862 176.667 175.800 0.009 0.000 1.118 356 F CA 0.018 58.019 58.000 0.000 0.000 0.915 356 F CB 1.737 40.739 39.000 0.005 0.000 1.161 356 F HN 0.919 nan 8.300 nan 0.000 0.445 357 G N 3.352 112.235 108.800 0.137 0.000 2.428 357 G HA2 -0.127 3.840 3.960 0.012 0.000 0.202 357 G HA3 -0.127 3.840 3.960 0.012 0.000 0.202 357 G C -2.299 172.563 174.900 -0.064 0.000 1.247 357 G CA -0.691 44.428 45.100 0.031 0.000 1.020 357 G HN 0.407 nan 8.290 nan 0.000 0.529 358 P HA 0.003 nan 4.420 nan 0.000 0.217 358 P C 1.728 178.927 177.300 -0.169 0.000 1.148 358 P CA 1.387 64.314 63.100 -0.288 0.000 0.834 358 P CB -0.064 31.221 31.700 -0.693 0.000 0.783 359 L N -2.288 118.878 121.223 -0.096 0.000 2.628 359 L HA 0.278 4.625 4.340 0.012 0.000 0.229 359 L C 0.898 177.635 176.870 -0.222 0.000 1.137 359 L CA -0.680 54.055 54.840 -0.175 0.000 0.909 359 L CB -0.590 41.337 42.059 -0.221 0.000 1.137 359 L HN -0.172 nan 8.230 nan 0.000 0.470 360 A N 0.640 123.354 122.820 -0.177 0.000 2.580 360 A HA 0.280 4.607 4.320 0.012 0.000 0.244 360 A C 1.596 179.050 177.584 -0.216 0.000 1.045 360 A CA 0.860 52.773 52.037 -0.208 0.000 0.761 360 A CB -0.427 18.534 19.000 -0.065 0.000 0.962 360 A HN 0.669 nan 8.150 nan 0.000 0.512 361 G N 2.142 110.773 108.800 -0.281 0.000 2.175 361 G HA2 -0.328 3.639 3.960 0.012 0.000 0.265 361 G HA3 -0.328 3.639 3.960 0.012 0.000 0.265 361 G C 0.871 175.584 174.900 -0.312 0.000 0.979 361 G CA 1.183 46.119 45.100 -0.273 0.000 0.663 361 G HN 0.847 nan 8.290 nan 0.000 0.533 362 K N -0.620 119.580 120.400 -0.333 0.000 2.313 362 K HA 0.410 4.738 4.320 0.012 0.000 0.197 362 K C 1.221 177.579 176.600 -0.403 0.000 1.061 362 K CA 1.129 57.225 56.287 -0.317 0.000 0.980 362 K CB 0.439 32.770 32.500 -0.281 0.000 0.888 362 K HN 0.740 nan 8.250 nan 0.000 0.502 363 I N -3.226 117.063 120.570 -0.468 0.000 2.894 363 I HA 0.446 4.623 4.170 0.012 0.000 0.302 363 I C -1.187 174.672 176.117 -0.431 0.000 1.188 363 I CA -1.134 59.921 61.300 -0.408 0.000 1.014 363 I CB 1.697 39.515 38.000 -0.303 0.000 1.242 363 I HN -0.158 nan 8.210 nan 0.000 0.430 364 W N 2.213 123.449 121.300 -0.108 0.000 2.509 364 W HA 0.574 5.242 4.660 0.012 0.000 0.351 364 W C -0.332 176.143 176.519 -0.074 0.000 1.107 364 W CA -0.653 56.630 57.345 -0.104 0.000 1.264 364 W CB 1.605 31.012 29.460 -0.087 0.000 1.312 364 W HN 0.431 nan 8.180 nan 0.000 0.608 365 R N 2.065 122.672 120.500 0.179 0.000 2.360 365 R HA 0.472 4.819 4.340 0.012 0.000 0.318 365 R C -0.501 175.852 176.300 0.089 0.000 0.950 365 R CA -0.681 55.483 56.100 0.107 0.000 0.837 365 R CB 1.397 31.736 30.300 0.064 0.000 1.165 365 R HN 0.315 nan 8.270 nan 0.000 0.458 366 I N 2.334 122.947 120.570 0.072 0.000 2.312 366 I HA 0.295 4.472 4.170 0.012 0.000 0.290 366 I C 0.858 176.997 176.117 0.037 0.000 1.008 366 I CA -0.519 60.800 61.300 0.031 0.000 1.226 366 I CB 1.739 39.739 38.000 0.000 0.000 1.371 366 I HN 0.635 nan 8.210 nan 0.000 0.468 367 G N 3.323 112.143 108.800 0.033 0.000 2.420 367 G HA2 0.502 4.469 3.960 0.012 0.000 0.284 367 G HA3 0.502 4.469 3.960 0.012 0.000 0.284 367 G C -0.054 174.869 174.900 0.039 0.000 1.177 367 G CA -0.279 44.848 45.100 0.045 0.000 0.841 367 G HN 0.621 nan 8.290 nan 0.000 0.527 368 T N -0.094 114.497 114.554 0.062 0.000 3.327 368 T HA 0.579 4.936 4.350 0.012 0.000 0.373 368 T C -0.005 174.760 174.700 0.107 0.000 1.589 368 T CA -0.493 61.635 62.100 0.047 0.000 1.497 368 T CB -0.004 68.895 68.868 0.052 0.000 1.032 368 T HN 0.341 nan 8.240 nan 0.000 0.640 369 M N 2.125 121.790 119.600 0.109 0.000 2.383 369 M HA 0.638 5.125 4.480 0.012 0.000 0.325 369 M C 1.132 177.559 176.300 0.212 0.000 1.092 369 M CA -0.182 55.255 55.300 0.228 0.000 0.961 369 M CB 1.914 34.606 32.600 0.153 0.000 1.672 369 M HN 0.794 nan 8.290 nan 0.000 0.438 370 G N 1.304 110.364 108.800 0.433 0.000 2.574 370 G HA2 -0.374 3.593 3.960 0.012 0.000 0.286 370 G HA3 -0.374 3.593 3.960 0.012 0.000 0.286 370 G C 0.185 175.170 174.900 0.142 0.000 1.212 370 G CA 0.951 46.218 45.100 0.279 0.000 0.979 370 G HN 0.825 nan 8.290 nan 0.000 0.557 371 Y N 1.570 121.892 120.300 0.037 0.000 2.421 371 Y HA 0.128 4.687 4.550 0.014 0.000 0.292 371 Y C 3.206 179.083 175.900 -0.038 0.000 1.136 371 Y CA 2.288 60.385 58.100 -0.004 0.000 1.255 371 Y CB -0.229 38.237 38.460 0.010 0.000 0.991 371 Y HN 0.311 nan 8.280 nan 0.000 0.552 372 S N -1.462 114.230 115.700 -0.012 0.000 2.481 372 S HA -0.098 4.380 4.470 0.012 0.000 0.231 372 S C 0.872 175.362 174.600 -0.183 0.000 0.996 372 S CA 0.629 58.779 58.200 -0.082 0.000 0.942 372 S CB -0.673 62.533 63.200 0.010 0.000 0.768 372 S HN 0.473 nan 8.310 nan 0.000 0.520 373 C N 5.182 124.349 119.300 -0.222 0.000 2.262 373 C HA 0.540 5.007 4.460 0.012 0.000 0.413 373 C C 0.364 174.992 174.990 -0.603 0.000 1.019 373 C CA -0.780 58.041 59.018 -0.329 0.000 1.320 373 C CB -2.350 25.154 27.740 -0.393 0.000 1.657 373 C HN 0.512 nan 8.230 nan 0.000 0.510 374 R N 3.112 123.199 120.500 -0.689 0.000 2.764 374 R HA 0.369 4.716 4.340 0.012 0.000 0.270 374 R C 0.588 176.483 176.300 -0.675 0.000 1.014 374 R CA -0.881 54.706 56.100 -0.855 0.000 0.904 374 R CB 0.876 30.851 30.300 -0.542 0.000 1.236 374 R HN 0.254 nan 8.270 nan 0.000 0.466 375 K N 0.846 120.913 120.400 -0.554 0.000 2.063 375 K HA -0.196 4.131 4.320 0.012 0.000 0.208 375 K C 0.828 177.239 176.600 -0.315 0.000 1.048 375 K CA 2.369 58.348 56.287 -0.514 0.000 0.928 375 K CB 0.024 32.104 32.500 -0.701 0.000 0.713 375 K HN 0.642 nan 8.250 nan 0.000 0.442 376 E N 0.488 120.538 120.200 -0.250 0.000 2.153 376 E HA -0.117 4.240 4.350 0.012 0.000 0.194 376 E C 1.690 178.261 176.600 -0.048 0.000 0.988 376 E CA 1.360 57.675 56.400 -0.142 0.000 0.811 376 E CB -0.101 29.518 29.700 -0.134 0.000 0.746 376 E HN 0.424 nan 8.360 nan 0.000 0.466 377 N N -0.255 118.395 118.700 -0.084 0.000 2.207 377 N HA -0.086 4.661 4.740 0.012 0.000 0.182 377 N C 1.661 177.179 175.510 0.014 0.000 1.020 377 N CA 0.808 53.853 53.050 -0.008 0.000 0.858 377 N CB 0.202 38.643 38.487 -0.077 0.000 0.991 377 N HN -0.016 nan 8.380 nan 0.000 0.427 378 V N 1.650 121.561 119.914 -0.005 0.000 2.358 378 V HA -0.181 3.947 4.120 0.012 0.000 0.246 378 V C 2.221 178.368 176.094 0.089 0.000 1.047 378 V CA 1.185 63.520 62.300 0.058 0.000 1.035 378 V CB -0.332 31.593 31.823 0.169 0.000 0.658 378 V HN 0.259 nan 8.190 nan 0.000 0.452 379 L N -1.111 120.181 121.223 0.115 0.000 2.017 379 L HA -0.122 4.225 4.340 0.012 0.000 0.208 379 L C 2.211 179.167 176.870 0.144 0.000 1.073 379 L CA 1.931 56.842 54.840 0.118 0.000 0.745 379 L CB -1.427 40.683 42.059 0.085 0.000 0.894 379 L HN 0.332 nan 8.230 nan 0.000 0.432 380 F N -0.513 119.413 119.950 -0.040 0.000 2.171 380 F HA -0.161 4.373 4.527 0.012 0.000 0.300 380 F C 2.570 178.310 175.800 -0.101 0.000 1.090 380 F CA 1.184 59.155 58.000 -0.047 0.000 1.293 380 F CB -0.667 38.318 39.000 -0.025 0.000 1.013 380 F HN -0.089 nan 8.300 nan 0.000 0.486 381 V N 0.175 120.052 119.914 -0.062 0.000 2.515 381 V HA -0.228 3.899 4.120 0.012 0.000 0.250 381 V C 2.275 178.239 176.094 -0.216 0.000 1.058 381 V CA 1.696 63.860 62.300 -0.226 0.000 1.064 381 V CB -0.293 31.425 31.823 -0.174 0.000 0.675 381 V HN 0.343 nan 8.190 nan 0.000 0.461 382 L N -0.182 120.976 121.223 -0.109 0.000 2.109 382 L HA -0.004 4.344 4.340 0.012 0.000 0.207 382 L C 2.731 179.527 176.870 -0.123 0.000 1.086 382 L CA 1.418 56.195 54.840 -0.106 0.000 0.760 382 L CB -0.779 41.257 42.059 -0.038 0.000 0.910 382 L HN 0.376 nan 8.230 nan 0.000 0.437 383 A N 0.365 123.144 122.820 -0.069 0.000 1.873 383 A HA -0.096 4.231 4.320 0.012 0.000 0.215 383 A C 2.398 179.836 177.584 -0.242 0.000 1.186 383 A CA 1.659 53.666 52.037 -0.051 0.000 0.616 383 A CB -1.326 17.735 19.000 0.101 0.000 0.823 383 A HN 0.412 nan 8.150 nan 0.000 0.442 384 G N 0.022 108.531 108.800 -0.485 0.000 2.514 384 G HA2 -0.229 3.738 3.960 0.012 0.000 0.217 384 G HA3 -0.229 3.738 3.960 0.012 0.000 0.217 384 G C 1.515 175.939 174.900 -0.793 0.000 1.198 384 G CA 1.327 45.757 45.100 -1.117 0.000 0.780 384 G HN 0.491 nan 8.290 nan 0.000 0.565 385 L N 0.787 121.690 121.223 -0.534 0.000 2.043 385 L HA -0.072 4.276 4.340 0.012 0.000 0.212 385 L C 2.681 179.371 176.870 -0.300 0.000 1.075 385 L CA 2.750 57.330 54.840 -0.434 0.000 0.752 385 L CB -0.662 41.150 42.059 -0.412 0.000 0.891 385 L HN 0.510 nan 8.230 nan 0.000 0.432 386 E N -0.735 119.332 120.200 -0.222 0.000 2.038 386 E HA -0.279 4.079 4.350 0.012 0.000 0.195 386 E C 2.092 178.644 176.600 -0.079 0.000 1.000 386 E CA 1.343 57.671 56.400 -0.120 0.000 0.803 386 E CB -0.241 29.416 29.700 -0.072 0.000 0.750 386 E HN 0.604 nan 8.360 nan 0.000 0.448 387 A N 0.481 123.247 122.820 -0.091 0.000 1.908 387 A HA -0.153 4.175 4.320 0.012 0.000 0.218 387 A C 2.405 180.028 177.584 0.066 0.000 1.181 387 A CA 1.604 53.658 52.037 0.029 0.000 0.627 387 A CB -0.638 18.456 19.000 0.156 0.000 0.818 387 A HN 0.254 nan 8.150 nan 0.000 0.445 388 V N -0.112 119.793 119.914 -0.015 0.000 2.453 388 V HA -0.184 3.943 4.120 0.012 0.000 0.247 388 V C 2.492 178.679 176.094 0.155 0.000 1.048 388 V CA 1.658 64.011 62.300 0.089 0.000 1.049 388 V CB -0.588 31.223 31.823 -0.020 0.000 0.672 388 V HN 0.556 nan 8.190 nan 0.000 0.457 389 L N -0.934 120.291 121.223 0.003 0.000 2.109 389 L HA -0.125 4.223 4.340 0.012 0.000 0.207 389 L C 2.338 179.273 176.870 0.108 0.000 1.086 389 L CA 1.286 56.148 54.840 0.037 0.000 0.760 389 L CB -0.386 41.651 42.059 -0.036 0.000 0.910 389 L HN 0.302 nan 8.230 nan 0.000 0.437 390 L N -0.579 120.691 121.223 0.078 0.000 2.093 390 L HA -0.185 4.162 4.340 0.012 0.000 0.208 390 L C 2.736 179.658 176.870 0.088 0.000 1.085 390 L CA 1.015 55.899 54.840 0.074 0.000 0.755 390 L CB -0.338 41.753 42.059 0.054 0.000 0.904 390 L HN 0.185 nan 8.230 nan 0.000 0.435 391 R N -0.980 119.586 120.500 0.111 0.000 2.152 391 R HA -0.124 4.223 4.340 0.012 0.000 0.232 391 R C 1.600 177.905 176.300 0.009 0.000 1.117 391 R CA 1.023 57.164 56.100 0.069 0.000 0.981 391 R CB -0.023 30.327 30.300 0.084 0.000 0.870 391 R HN 0.470 nan 8.270 nan 0.000 0.451 392 H N -0.633 118.464 119.070 0.046 0.000 2.519 392 H HA 0.146 4.709 4.556 0.012 0.000 0.289 392 H C -0.166 175.191 175.328 0.049 0.000 1.040 392 H CA 0.014 56.094 56.048 0.053 0.000 1.165 392 H CB 0.259 30.064 29.762 0.072 0.000 1.462 392 H HN 0.242 nan 8.280 nan 0.000 0.555 393 N N 0.427 119.202 118.700 0.126 0.000 2.725 393 N HA -0.179 4.569 4.740 0.012 0.000 0.249 393 N C -0.124 175.440 175.510 0.091 0.000 1.103 393 N CA 0.454 53.556 53.050 0.086 0.000 0.707 393 N CB -0.761 37.763 38.487 0.062 0.000 1.043 393 N HN 0.459 nan 8.380 nan 0.000 0.553 394 A N -0.011 122.874 122.820 0.107 0.000 2.483 394 A HA 0.499 4.826 4.320 0.012 0.000 0.238 394 A C 1.278 178.899 177.584 0.062 0.000 1.070 394 A CA 0.450 52.540 52.037 0.087 0.000 0.770 394 A CB 0.321 19.375 19.000 0.091 0.000 1.008 394 A HN 0.427 nan 8.150 nan 0.000 0.497 395 G N 1.975 110.807 108.800 0.053 0.000 2.741 395 G HA2 0.477 4.444 3.960 0.012 0.000 0.301 395 G HA3 0.477 4.444 3.960 0.012 0.000 0.301 395 G C 0.092 175.014 174.900 0.036 0.000 0.834 395 G CA -0.201 44.923 45.100 0.040 0.000 1.683 395 G HN 0.874 nan 8.290 nan 0.000 0.506 396 I N -1.309 119.281 120.570 0.033 0.000 2.740 396 I HA 0.637 4.815 4.170 0.012 0.000 0.303 396 I C -0.499 175.630 176.117 0.021 0.000 1.044 396 I CA -1.397 59.918 61.300 0.025 0.000 1.064 396 I CB 2.612 40.624 38.000 0.020 0.000 1.249 396 I HN 0.272 nan 8.210 nan 0.000 0.433 397 E N 3.725 123.935 120.200 0.017 0.000 2.130 397 E HA 0.540 4.897 4.350 0.012 0.000 0.284 397 E C -0.292 176.317 176.600 0.014 0.000 1.018 397 E CA -0.600 55.809 56.400 0.015 0.000 0.817 397 E CB 1.313 31.021 29.700 0.013 0.000 1.078 397 E HN 0.817 nan 8.360 nan 0.000 0.396 398 A N 3.634 126.463 122.820 0.016 0.000 2.520 398 A HA 0.458 4.786 4.320 0.012 0.000 0.245 398 A C 1.280 178.873 177.584 0.015 0.000 1.072 398 A CA 0.567 52.614 52.037 0.017 0.000 0.761 398 A CB -0.173 18.841 19.000 0.022 0.000 1.004 398 A HN 1.165 nan 8.150 nan 0.000 0.499 399 G N 1.847 110.655 108.800 0.014 0.000 2.234 399 G HA2 -0.244 3.723 3.960 0.012 0.000 0.235 399 G HA3 -0.244 3.723 3.960 0.012 0.000 0.235 399 G C 1.090 175.997 174.900 0.012 0.000 0.997 399 G CA 0.749 45.858 45.100 0.016 0.000 0.623 399 G HN 0.683 nan 8.290 nan 0.000 0.514 400 K N 1.271 121.676 120.400 0.009 0.000 2.025 400 K HA 0.410 4.737 4.320 0.012 0.000 0.207 400 K C 2.942 179.543 176.600 0.002 0.000 1.049 400 K CA 2.145 58.436 56.287 0.006 0.000 0.933 400 K CB -1.082 31.421 32.500 0.004 0.000 0.714 400 K HN 0.806 nan 8.250 nan 0.000 0.438 401 A N 1.024 123.843 122.820 -0.002 0.000 1.884 401 A HA -0.221 4.106 4.320 0.012 0.000 0.219 401 A C 2.284 179.868 177.584 -0.001 0.000 1.197 401 A CA 1.945 53.977 52.037 -0.008 0.000 0.637 401 A CB -0.951 18.039 19.000 -0.017 0.000 0.827 401 A HN 0.251 nan 8.150 nan 0.000 0.450 402 L N -1.002 120.228 121.223 0.011 0.000 2.093 402 L HA -0.193 4.154 4.340 0.012 0.000 0.208 402 L C 2.883 179.772 176.870 0.032 0.000 1.085 402 L CA 1.039 55.897 54.840 0.030 0.000 0.755 402 L CB -0.484 41.597 42.059 0.037 0.000 0.904 402 L HN 0.420 nan 8.230 nan 0.000 0.435 403 Q N -0.240 119.572 119.800 0.021 0.000 2.124 403 Q HA -0.147 4.201 4.340 0.012 0.000 0.202 403 Q C 2.368 178.372 176.000 0.007 0.000 0.977 403 Q CA 1.711 57.526 55.803 0.019 0.000 0.850 403 Q CB -0.372 28.374 28.738 0.014 0.000 0.901 403 Q HN 0.523 nan 8.270 nan 0.000 0.429 404 A N 0.745 123.562 122.820 -0.006 0.000 1.929 404 A HA 0.062 4.390 4.320 0.012 0.000 0.216 404 A C 2.294 179.844 177.584 -0.057 0.000 1.176 404 A CA 1.522 53.543 52.037 -0.026 0.000 0.628 404 A CB -0.498 18.486 19.000 -0.027 0.000 0.816 404 A HN 0.334 nan 8.150 nan 0.000 0.444 405 A N -0.116 122.672 122.820 -0.052 0.000 1.898 405 A HA 0.023 4.350 4.320 0.012 0.000 0.216 405 A C 2.118 179.657 177.584 -0.075 0.000 1.181 405 A CA 1.359 53.327 52.037 -0.116 0.000 0.620 405 A CB -0.582 18.404 19.000 -0.024 0.000 0.819 405 A HN 0.447 nan 8.150 nan 0.000 0.442 406 L N -0.334 120.929 121.223 0.067 0.000 2.083 406 L HA -0.194 4.153 4.340 0.012 0.000 0.209 406 L C 2.035 178.949 176.870 0.074 0.000 1.083 406 L CA 1.269 56.191 54.840 0.137 0.000 0.752 406 L CB -0.698 41.428 42.059 0.111 0.000 0.899 406 L HN 0.288 nan 8.230 nan 0.000 0.433 407 D N -0.186 120.224 120.400 0.015 0.000 2.116 407 D HA -0.209 4.438 4.640 0.012 0.000 0.193 407 D C 2.245 178.532 176.300 -0.022 0.000 0.998 407 D CA 1.744 55.745 54.000 0.001 0.000 0.836 407 D CB -0.467 40.326 40.800 -0.012 0.000 0.951 407 D HN 0.278 nan 8.370 nan 0.000 0.449 408 V N -0.283 119.566 119.914 -0.108 0.000 2.515 408 V HA -0.239 3.888 4.120 0.012 0.000 0.250 408 V C 1.826 177.867 176.094 -0.089 0.000 1.058 408 V CA 1.330 63.540 62.300 -0.151 0.000 1.064 408 V CB -0.675 31.003 31.823 -0.242 0.000 0.675 408 V HN 0.070 nan 8.190 nan 0.000 0.461 409 Y N 1.298 121.624 120.300 0.044 0.000 2.373 409 Y HA 0.054 4.612 4.550 0.012 0.000 0.293 409 Y C 2.551 178.502 175.900 0.085 0.000 1.129 409 Y CA 1.529 59.680 58.100 0.084 0.000 1.226 409 Y CB -0.328 38.160 38.460 0.047 0.000 1.000 409 Y HN 0.430 nan 8.280 nan 0.000 0.549 410 E N -0.407 119.905 120.200 0.186 0.000 2.024 410 E HA -0.077 4.280 4.350 0.012 0.000 0.190 410 E C 0.802 177.450 176.600 0.081 0.000 0.974 410 E CA 0.130 56.599 56.400 0.114 0.000 0.810 410 E CB -0.272 29.476 29.700 0.079 0.000 0.775 410 E HN 0.271 nan 8.360 nan 0.000 0.453 411 N N 0.000 118.735 118.700 0.058 0.000 1.763 411 N HA 0.000 4.747 4.740 0.012 0.000 0.220 411 N CA 0.000 53.070 53.050 0.033 0.000 0.885 411 N CB 0.000 38.499 38.487 0.021 0.000 1.341 411 N HN 0.000 nan 8.380 nan 0.000 0.667